_dictionary.title cifdic.m95
_dictionary.version 0.7.28
_dictionary.datablock_id cifdic.m95
loop_
_sub_category.id
_sub_category.description
'cartesian_coordinate'
;
The collection of x, y, and z components of a position specified
with references to a Cartesian (orthogonal Angstrom) coordinate
system.
;
'cartesian_coordinate_esd'
;
The collection of estimated standard deviations of the x, y, and
z components of a position specified with references to a
Cartesian (orthogonal Angstrom) coordinate system.
;
'fractional_coordinate'
;
The collection of x, y, and z components of a position specified
with references to unit cell directions.
;
'fractional_coordinate_esd'
;
The collection of estimated standard deviations of the x, y, and
z components of a position specified with references to unit cell
directions.
;
'matrix'
;
The collection of elements of a matrix.
;
'miller_index'
;
The collection of h, k, and l components of a the Miller index of
a reflection.
;
'cell_length'
;
The collection of a, b, and c axis lengths of a unit cell.
;
'cell_length_esd'
;
The collection of estimated standard deviations of the a, b, and
c axis lengths of a unit cell.
;
'cell_angle'
;
The collection of alpha, beta, and gamma angles of a unit cell.
;
'cell_angle_esd'
;
The collection of estimated standard deviations of the alpha,
beta, and gamma angles of a unit cell.
;
'mm_atom_site_label'
;
The collection of alt id, asym id, atom id, res id and seq id
components of the label for a macromolecular atom site.
;
'vector'
;
The collection of elements of a vector.
;
loop_
_category_group_list.id
_category_group_list.parent_id
_category_group_list.description
'inclusive_group'
.
;
Categories that belong to the macromolecular dictionary.
;
'atom_group'
'inclusive_group'
;
Categories that describe the properties of atoms.
;
'audit_group'
'inclusive_group'
;
Categories that describe dictionary maintenance and
identification.
;
'cell_group'
'inclusive_group'
;
Categories that describe the unit cell.
;
'chemical_group'
'inclusive_group'
;
Categories that describe chemical properties and nomenclature.
;
'chem_comp_group'
'inclusive_group'
;
Categories that describe components of chemical structure.
;
'chem_link_group'
'inclusive_group'
;
Categories that describe linkages between components of
chemical structure.
;
'citation_group'
'inclusive_group'
;
Categories that provide bibliographic references
;
'computing_group'
'inclusive_group'
;
Categories that describe the computational details of the
experiment.
;
'compliance_group'
'inclusive_group'
;
Categories that are included in this dictionary specifically to
comply with previous dictionaries.
;
'database_group'
'inclusive_group'
;
Categories that hold references to other databases with related
information.
;
'diffrn_group'
'inclusive_group'
;
Categories that describe details of the diffraction experiment.
;
'entity_group'
'inclusive_group'
;
Categories that describe chemical entities
;
'entry_group'
'inclusive_group'
;
Categories that pertain to the entire data block
;
'exptl_group'
'inclusive_group'
;
Categories which hold details of the experimental conditions.
;
'geom_group'
'inclusive_group'
;
Categories which hold internal coordinates.
;
'iucr_group'
'inclusive_group'
;
Categories which are used for internal processing and
manuscript submission by the International Union of
Crystallography staff.
;
'pdb_group'
'inclusive_group'
;
Categories which pertain to the file format or data processing
codes used by the Brookhaven Protein Data Bank.
;
'phasing_group'
'inclusive_group'
;
Categories that describe phasing.
;
'refine_group'
'inclusive_group'
;
Categories that describe refinement.
;
'refln_group'
'inclusive_group'
;
Categories that describe the details of reflection measurements.
;
'struct_group'
'inclusive_group'
;
Categories that contain details about the crystallographic
structure.
;
'symmetry_group'
'inclusive_group'
;
Categories that describe symmetry information.
;
save_ATOM_SITE
save__atom_site.aniso_B[1][1]
save__atom_site.aniso_B[1][1]_esd
save__atom_site.aniso_B[1][2]
save__atom_site.aniso_B[1][2]_esd
save__atom_site.aniso_B[1][3]
save__atom_site.aniso_B[1][3]_esd
save__atom_site.aniso_B[2][2]
save__atom_site.aniso_B[2][2]_esd
save__atom_site.aniso_B[2][3]
save__atom_site.aniso_B[2][3]_esd
save__atom_site.aniso_B[3][3]
save__atom_site.aniso_B[3][3]_esd
save__atom_site.aniso_ratio
save__atom_site.aniso_U[1][1]
save__atom_site.aniso_U[1][1]_esd
save__atom_site.aniso_U[1][2]
save__atom_site.aniso_U[1][2]_esd
save__atom_site.aniso_U[1][3]
save__atom_site.aniso_U[1][3]_esd
save__atom_site.aniso_U[2][2]
save__atom_site.aniso_U[2][2]_esd
save__atom_site.aniso_U[2][3]
save__atom_site.aniso_U[2][3]_esd
save__atom_site.aniso_U[3][3]
save__atom_site.aniso_U[3][3]_esd
save__atom_site.attached_hydrogens
save__atom_site.B_iso_or_equiv
save__atom_site.B_iso_or_equiv_esd
save__atom_site.calc_attached_atom
save__atom_site.calc_flag
save__atom_site.cartn_x
save__atom_site.cartn_x_esd
save__atom_site.cartn_y
save__atom_site.cartn_y_esd
save__atom_site.cartn_z
save__atom_site.cartn_z_esd
save__atom_site.chemical_conn_number
save__atom_site.constraints
save__atom_site.details
save__atom_site.disorder_group
save__atom_site.entity_id
save__atom_site.entity_seq_num
save__atom_site.footnote_id
save__atom_site.fract_x
save__atom_site.fract_x_esd
save__atom_site.fract_y
save__atom_site.fract_y_esd
save__atom_site.fract_z
save__atom_site.fract_z_esd
save__atom_site.group_PDB
save__atom_site.id
save__atom_site.label_alt_id
save__atom_site.label_asym_id
save__atom_site.label_atom_id
save__atom_site.label_comp_id
save__atom_site.label_seq_id
save__atom_site.occupancy
save__atom_site.occupancy_esd
save__atom_site.refinement_flags
save__atom_site.restraints
save__atom_site.symmetry_multiplicity
save__atom_site.thermal_displace_type
save__atom_site.type_symbol
save__atom_site.U_iso_or_equiv
save__atom_site.U_iso_or_equiv_esd
save__atom_site.Wyckoff_symbol
save_ATOM_SITE_ANISOTROP
save__atom_site_anisotrop.B[1][1]
save__atom_site_anisotrop.B[1][1]_esd
save__atom_site_anisotrop.B[1][2]
save__atom_site_anisotrop.B[1][2]_esd
save__atom_site_anisotrop.B[1][3]
save__atom_site_anisotrop.B[1][3]_esd
save__atom_site_anisotrop.B[2][2]
save__atom_site_anisotrop.B[2][2]_esd
save__atom_site_anisotrop.B[2][3]
save__atom_site_anisotrop.B[2][3]_esd
save__atom_site_anisotrop.B[3][3]
save__atom_site_anisotrop.B[3][3]_esd
save__atom_site_anisotrop.ratio
save__atom_site_anisotrop.id
save__atom_site_anisotrop.type_symbol
save__atom_site_anisotrop.U[1][1]
save__atom_site_anisotrop.U[1][1]_esd
save__atom_site_anisotrop.U[1][2]
save__atom_site_anisotrop.U[1][2]_esd
save__atom_site_anisotrop.U[1][3]
save__atom_site_anisotrop.U[1][3]_esd
save__atom_site_anisotrop.U[2][2]
save__atom_site_anisotrop.U[2][2]_esd
save__atom_site_anisotrop.U[2][3]
save__atom_site_anisotrop.U[2][3]_esd
save__atom_site_anisotrop.U[3][3]
save__atom_site_anisotrop.U[3][3]_esd
save_ATOM_SITES
save__atom_sites.entry_id
save__atom_sites.cartn_transf_matrix[1][1]
save__atom_sites.cartn_transf_matrix[1][2]
save__atom_sites.cartn_transf_matrix[1][3]
save__atom_sites.cartn_transf_matrix[2][1]
save__atom_sites.cartn_transf_matrix[2][2]
save__atom_sites.cartn_transf_matrix[2][3]
save__atom_sites.cartn_transf_matrix[3][1]
save__atom_sites.cartn_transf_matrix[3][2]
save__atom_sites.cartn_transf_matrix[3][3]
save__atom_sites.cartn_transf_vector[1]
save__atom_sites.cartn_transf_vector[2]
save__atom_sites.cartn_transf_vector[3]
save__atom_sites.cartn_transform_axes
save__atom_sites.frac_transf_matrix[1][1]
save__atom_sites.frac_transf_matrix[1][2]
save__atom_sites.frac_transf_matrix[1][3]
save__atom_sites.frac_transf_matrix[2][1]
save__atom_sites.frac_transf_matrix[2][2]
save__atom_sites.frac_transf_matrix[2][3]
save__atom_sites.frac_transf_matrix[3][1]
save__atom_sites.frac_transf_matrix[3][2]
save__atom_sites.frac_transf_matrix[3][3]
save__atom_sites.frac_transf_vector[1]
save__atom_sites.frac_transf_vector[2]
save__atom_sites.frac_transf_vector[3]
save__atom_sites.solution_primary
save__atom_sites.solution_secondary
save__atom_sites.solution_hydrogens
save_ATOM_SITES_ALT
save__atom_sites_alt.details
save__atom_sites_alt.id
save_ATOM_SITES_ALT_ENS
save__atom_sites_alt_ens.details
save__atom_sites_alt_ens.id
save_ATOM_SITES_ALT_GEN
save__atom_sites_alt_gen.alt_id
save__atom_sites_alt_gen.ens_id
save_ATOM_SITES_FOOTNOTE
save__atom_sites_footnote.id
save__atom_sites_footnote.text
save_ATOM_TYPE
save__atom_type.analytical_mass_percent
save__atom_type.description
save__atom_type.number_in_cell
save__atom_type.oxidation_number
save__atom_type.radius_bond
save__atom_type.radius_contact
save__atom_type.scat_Cromer_Mann_a1
save__atom_type.scat_Cromer_Mann_a2
save__atom_type.scat_Cromer_Mann_a3
save__atom_type.scat_Cromer_Mann_a4
save__atom_type.scat_Cromer_Mann_b1
save__atom_type.scat_Cromer_Mann_b2
save__atom_type.scat_Cromer_Mann_b3
save__atom_type.scat_Cromer_Mann_b4
save__atom_type.scat_Cromer_Mann_c
save__atom_type.scat_dispersion_imag
save__atom_type.scat_dispersion_real
save__atom_type.scat_source
save__atom_type.scat_versus_stol_list
save__atom_type.symbol
save_AUDIT
save__audit.creation_date
save__audit.creation_method
save__audit.revision_id
save__audit.update_record
save_AUDIT_AUTHOR
save__audit_author.address
save__audit_author.name
save_AUDIT_CONTACT_AUTHOR
save__audit_contact_author.address
save__audit_contact_author.email
save__audit_contact_author.fax
save__audit_contact_author.name
save__audit_contact_author.phone
save_CELL
save__cell.angle_alpha
save__cell.angle_alpha_esd
save__cell.angle_beta
save__cell.angle_beta_esd
save__cell.angle_gamma
save__cell.angle_gamma_esd
save__cell.entry_id
save__cell.details
save__cell.formula_units_Z
save__cell.length_a
save__cell.length_a_esd
save__cell.length_b
save__cell.length_b_esd
save__cell.length_c
save__cell.length_c_esd
save__cell.volume
save__cell.volume_esd
save_CELL_MEASUREMENT
save__cell_measurement.entry_id
save__cell_measurement.pressure
save__cell_measurement.pressure_esd
save__cell_measurement.radiation
save__cell_measurement.reflns_used
save__cell_measurement.temp
save__cell_measurement.temp_esd
save__cell_measurement.theta_max
save__cell_measurement.theta_min
save__cell_measurement.wavelength
save_CELL_MEASUREMENT_REFLN
save__cell_measurement_refln.index_h
save__cell_measurement_refln.index_k
save__cell_measurement_refln.index_l
save__cell_measurement_refln.theta
save_CHEM_COMP
save__chem_comp.formula
save__chem_comp.formula_weight
save__chem_comp.id
save__chem_comp.model_details
save__chem_comp.model_erf
save__chem_comp.model_source
save__chem_comp.mon_nstd_class
save__chem_comp.mon_nstd_details
save__chem_comp.mon_nstd_flag
save__chem_comp.mon_nstd_parent
save__chem_comp.name
save__chem_comp.number_atoms_all
save__chem_comp.number_atoms_nh
save__chem_comp.one_letter_code
save__chem_comp.three_letter_code
save__chem_comp.type
save_CHEM_COMP_ANGLE
save__chem_comp_angle.atom_id_1
save__chem_comp_angle.atom_id_2
save__chem_comp_angle.atom_id_3
save__chem_comp_angle.comp_id
save__chem_comp_angle.value_angle
save__chem_comp_angle.value_angle_esd
save__chem_comp_angle.value_dist
save__chem_comp_angle.value_dist_esd
save_CHEM_COMP_ATOM
save__chem_comp_atom.alt_atom_id
save__chem_comp_atom.atom_id
save__chem_comp_atom.charge
save__chem_comp_atom.model_cartn_x
save__chem_comp_atom.model_cartn_x_esd
save__chem_comp_atom.model_cartn_y
save__chem_comp_atom.model_cartn_y_esd
save__chem_comp_atom.model_cartn_z
save__chem_comp_atom.model_cartn_z_esd
save__chem_comp_atom.comp_id
save__chem_comp_atom.substruct_code
save__chem_comp_atom.type_symbol
save_CHEM_COMP_BOND
save__chem_comp_bond.atom_id_1
save__chem_comp_bond.atom_id_2
save__chem_comp_bond.comp_id
save__chem_comp_bond.value_order
save__chem_comp_bond.value_dist
save__chem_comp_bond.value_dist_esd
save_CHEM_COMP_CHIR
save__chem_comp_chir.atom_id
save__chem_comp_chir.atom_config
save__chem_comp_chir.id
save__chem_comp_chir.comp_id
save__chem_comp_chir.number_atoms_all
save__chem_comp_chir.number_atoms_nh
save__chem_comp_chir.volume_flag
save__chem_comp_chir.volume_three
save__chem_comp_chir.volume_three_esd
save_CHEM_COMP_CHIR_ATOM
save__chem_comp_chir_atom.atom_id
save__chem_comp_chir_atom.chir_id
save__chem_comp_chir_atom.dev
save_CHEM_COMP_PLANE
save__chem_comp_plane.id
save__chem_comp_plane.comp_id
save__chem_comp_plane.number_atoms_all
save__chem_comp_plane.number_atoms_nh
save_CHEM_COMP_PLANE_ATOM
save__chem_comp_plane_atom.atom_id
save__chem_comp_plane_atom.plane_id
save_CHEM_COMP_TOR
save__chem_comp_tor.atom_id_1
save__chem_comp_tor.atom_id_2
save__chem_comp_tor.atom_id_3
save__chem_comp_tor.atom_id_4
save__chem_comp_tor.id
save__chem_comp_tor.comp_id
save_CHEM_COMP_TOR_VALUE
save__chem_comp_tor_value.tor_id
save__chem_comp_tor_value.angle
save__chem_comp_tor_value.angle_esd
save__chem_comp_tor_value.dist
save__chem_comp_tor_value.dist_esd
save_CHEM_LINK
save__chem_link.id
save__chem_link.details
save__chem_link.type_comp_1
save__chem_link.type_comp_2
save_CHEM_LINK_ANGLE
save__chem_link_angle.atom_1_comp_id
save__chem_link_angle.atom_2_comp_id
save__chem_link_angle.atom_3_comp_id
save__chem_link_angle.atom_id_1
save__chem_link_angle.atom_id_2
save__chem_link_angle.atom_id_3
save__chem_link_angle.link_id
save__chem_link_angle.value_angle
save__chem_link_angle.value_angle_esd
save__chem_link_angle.value_dist
save__chem_link_angle.value_dist_esd
save_CHEM_LINK_BOND
save__chem_link_bond.atom_1_comp_id
save__chem_link_bond.atom_2_comp_id
save__chem_link_bond.atom_id_1
save__chem_link_bond.atom_id_2
save__chem_link_bond.link_id
save__chem_link_bond.value_order
save__chem_link_bond.value_dist
save__chem_link_bond.value_dist_esd
save_CHEM_LINK_CHIR
save__chem_link_chir.atom_comp_id
save__chem_link_chir.atom_id
save__chem_link_chir.atom_config
save__chem_link_chir.id
save__chem_link_chir.link_id
save__chem_link_chir.number_atoms_all
save__chem_link_chir.number_atoms_nh
save__chem_link_chir.volume_flag
save__chem_link_chir.volume_three
save__chem_link_chir.volume_three_esd
save_CHEM_LINK_CHIR_ATOM
save__chem_link_chir_atom.atom_comp_id
save__chem_link_chir_atom.atom_id
save__chem_link_chir_atom.chir_id
save__chem_link_chir_atom.dev
save_CHEM_LINK_PLANE
save__chem_link_plane.id
save__chem_link_plane.link_id
save__chem_link_plane.number_atoms_all
save__chem_link_plane.number_atoms_nh
save_CHEM_LINK_PLANE_ATOM
save__chem_link_plane_atom.atom_comp_id
save__chem_link_plane_atom.atom_id
save__chem_link_plane_atom.plane_id
save_CHEM_LINK_TOR
save__chem_link_tor.atom_1_comp_id
save__chem_link_tor.atom_2_comp_id
save__chem_link_tor.atom_3_comp_id
save__chem_link_tor.atom_4_comp_id
save__chem_link_tor.atom_id_1
save__chem_link_tor.atom_id_2
save__chem_link_tor.atom_id_3
save__chem_link_tor.atom_id_4
save__chem_link_tor.id
save__chem_link_tor.link_id
save_CHEM_LINK_TOR_VALUE
save__chem_link_tor_value.tor_id
save__chem_link_tor_value.angle
save__chem_link_tor_value.angle_esd
save__chem_link_tor_value.dist
save__chem_link_tor_value.dist_esd
save_CHEMICAL
save__chemical.entry_id
save__chemical.compound_source
save__chemical.melting_point
save__chemical.name_common
save__chemical.name_mineral
save__chemical.name_structure_type
save__chemical.name_systematic
save_CHEMICAL_CONN_ATOM
save__chemical_conn_atom.charge
save__chemical_conn_atom.display_x
save__chemical_conn_atom.display_y
save__chemical_conn_atom.NCA
save__chemical_conn_atom.NH
save__chemical_conn_atom.number
save__chemical_conn_atom.type_symbol
save_CHEMICAL_CONN_BOND
save__chemical_conn_bond.atom_1
save__chemical_conn_bond.atom_2
save__chemical_conn_bond.type
save_CHEMICAL_FORMULA
save__chemical_formula.analytical
save__chemical_formula.entry_id
save__chemical_formula.moiety
save__chemical_formula.structural
save__chemical_formula.sum
save__chemical_formula.weight
save__chemical_formula.weight_meas
save_CITATION
save__citation.abstract
save__citation.book_coden_ISBN
save__citation.book_publisher
save__citation.book_title
save__citation.coordinate_linkage
save__citation.country
save__citation.details
save__citation.id
save__citation.journal_abbrev
save__citation.journal_coden_ASTM
save__citation.journal_coden_ISSN
save__citation.journal_coden_PDB
save__citation.journal_full
save__citation.journal_issue
save__citation.journal_volume
save__citation.language
save__citation.Medline_AN
save__citation.page_first
save__citation.page_last
save__citation.title
save__citation.year
save_CITATION_AUTHOR
save__citation_author.citation_id
save__citation_author.name
save__citation_author.ordinal
save_CITATION_EDITOR
save__citation_editor.citation_id
save__citation_editor.name
save_COMP_PROG
save__comp_prog.citation_id
save__comp_prog.name
save__comp_prog.task
save__comp_prog.version
save_COMPUTING
save__computing.entry_id
save__computing.cell_refinement
save__computing.data_collection
save__computing.data_reduction
save__computing.molecular_graphics
save__computing.publication_material
save__computing.structure_refinement
save__computing.structure_solution
save_DATABASE
save__database.entry_id
save__database.code_CAS
save__database.code_CSD
save__database.code_ICSD
save__database.code_MDF
save__database.code_NBS
save__database.code_PDF
save__database.journal_ASTM
save__database.journal_CSD
save_DATABASE_2
save__database_2.database_id
save__database_2.database_code
save_DATABASE_PDB_MATRIX
save__database_pdb_matrix.entry_id
save__database_pdb_matrix.origx[1][1]
save__database_pdb_matrix.origx[1][2]
save__database_pdb_matrix.origx[1][3]
save__database_pdb_matrix.origx[2][1]
save__database_pdb_matrix.origx[2][2]
save__database_pdb_matrix.origx[2][3]
save__database_pdb_matrix.origx[3][1]
save__database_pdb_matrix.origx[3][2]
save__database_pdb_matrix.origx[3][3]
save__database_pdb_matrix.origx_vector[1]
save__database_pdb_matrix.origx_vector[2]
save__database_pdb_matrix.origx_vector[3]
save__database_pdb_matrix.scale[1][1]
save__database_pdb_matrix.scale[1][2]
save__database_pdb_matrix.scale[1][3]
save__database_pdb_matrix.scale[2][1]
save__database_pdb_matrix.scale[2][2]
save__database_pdb_matrix.scale[2][3]
save__database_pdb_matrix.scale[3][1]
save__database_pdb_matrix.scale[3][2]
save__database_pdb_matrix.scale[3][3]
save__database_pdb_matrix.scale_vector[1]
save__database_pdb_matrix.scale_vector[2]
save__database_pdb_matrix.scale_vector[3]
save_DATABASE_PDB_REMARK
save__database_PDB_remark.id
save__database_PDB_remark.text
save_DATABASE_PDB_REV
save__database_PDB_rev.author_name
save__database_PDB_rev.date
save__database_PDB_rev.date_original
save__database_PDB_rev.mod_type
save__database_PDB_rev.num
save__database_PDB_rev.replaced_by
save__database_PDB_rev.replaces
save__database_PDB_rev.status
save_DATABASE_PDB_REV_RECORD
save__database_PDB_rev_record.details
save__database_PDB_rev_record.rev_num
save__database_PDB_rev_record.type
save_DIFFRN
save__diffrn.ambient_environment
save__diffrn.ambient_pressure
save__diffrn.ambient_pressure_esd
save__diffrn.ambient_temp
save__diffrn.ambient_temp_esd
save__diffrn.entry_id
save__diffrn.crystal_support
save__diffrn.crystal_treatment
save__diffrn.details
save_DIFFRN_ATTENUATOR
save__diffrn_attenuator.code
save__diffrn_attenuator.scale
save_DIFFRN_MEASUREMENT
save__diffrn_measurement.entry_id
save__diffrn_measurement.details
save__diffrn_measurement.device
save__diffrn_measurement.device_details
save__diffrn_measurement.device_specific
save__diffrn_measurement.device_type
save__diffrn_measurement.method
save_DIFFRN_ORIENT_MATRIX
save__diffrn_orient_matrix.entry_id
save__diffrn_orient_matrix.type
save__diffrn_orient_matrix.UB[1][1]
save__diffrn_orient_matrix.UB[1][2]
save__diffrn_orient_matrix.UB[1][3]
save__diffrn_orient_matrix.UB[2][1]
save__diffrn_orient_matrix.UB[2][2]
save__diffrn_orient_matrix.UB[2][3]
save__diffrn_orient_matrix.UB[3][1]
save__diffrn_orient_matrix.UB[3][2]
save__diffrn_orient_matrix.UB[3][3]
save_DIFFRN_ORIENT_REFLN
save__diffrn_orient_refln.angle_chi
save__diffrn_orient_refln.angle_kappa
save__diffrn_orient_refln.angle_phi
save__diffrn_orient_refln.angle_psi
save__diffrn_orient_refln.index_h
save__diffrn_orient_refln.index_k
save__diffrn_orient_refln.index_l
save_DIFFRN_RADIATION
save__diffrn_radiation.entry_id
save__diffrn_radiation.collimation
save__diffrn_radiation.detector
save__diffrn_radiation.detector_details
save__diffrn_radiation.detector_dtime
save__diffrn_radiation.detector_specific
save__diffrn_radiation.detector_type
save__diffrn_radiation.filter_edge
save__diffrn_radiation.inhomogeneity
save__diffrn_radiation.monochromator
save__diffrn_radiation.polarisn_norm
save__diffrn_radiation.polarisn_ratio
save__diffrn_radiation.source
save__diffrn_radiation.source_details
save__diffrn_radiation.source_power
save__diffrn_radiation.source_specific
save__diffrn_radiation.source_target
save__diffrn_radiation.source_type
save__diffrn_radiation.type
save__diffrn_radiation.wavelength
save__diffrn_radiation.wavelength_id
save__diffrn_radiation.wavelength_wt
save_DIFFRN_REFLN
save__diffrn_refln.angle_chi
save__diffrn_refln.angle_kappa
save__diffrn_refln.angle_omega
save__diffrn_refln.angle_phi
save__diffrn_refln.angle_psi
save__diffrn_refln.angle_theta
save__diffrn_refln.attenuator_code
save__diffrn_refln.counts_bg_1
save__diffrn_refln.counts_bg_2
save__diffrn_refln.counts_net
save__diffrn_refln.counts_peak
save__diffrn_refln.counts_total
save__diffrn_refln.crystal_id
save__diffrn_refln.detect_slit_horiz
save__diffrn_refln.detect_slit_vert
save__diffrn_refln.elapsed_time
save__diffrn_refln.id
save__diffrn_refln.index_h
save__diffrn_refln.index_k
save__diffrn_refln.index_l
save__diffrn_refln.intensity_net
save__diffrn_refln.intensity_sigma
save__diffrn_refln.scale_group_code
save__diffrn_refln.scan_mode
save__diffrn_refln.scan_mode_backgd
save__diffrn_refln.scan_width
save__diffrn_refln.sint_over_lambda
save__diffrn_refln.standard_code
save__diffrn_refln.wavelength
save__diffrn_refln.wavelength_id
save_DIFFRN_REFLNS
save__diffrn_reflns.av_R_equivalents
save__diffrn_reflns.av_sigmaI_over_netI
save__diffrn_reflns.entry_id
save__diffrn_reflns.limit_h_max
save__diffrn_reflns.limit_h_min
save__diffrn_reflns.limit_k_max
save__diffrn_reflns.limit_k_min
save__diffrn_reflns.limit_l_max
save__diffrn_reflns.limit_l_min
save__diffrn_reflns.number
save__diffrn_reflns.reduction_process
save__diffrn_reflns.theta_max
save__diffrn_reflns.theta_min
save__diffrn_reflns.transf_matrix[1][1]
save__diffrn_reflns.transf_matrix[1][2]
save__diffrn_reflns.transf_matrix[1][3]
save__diffrn_reflns.transf_matrix[2][1]
save__diffrn_reflns.transf_matrix[2][2]
save__diffrn_reflns.transf_matrix[2][3]
save__diffrn_reflns.transf_matrix[3][1]
save__diffrn_reflns.transf_matrix[3][2]
save__diffrn_reflns.transf_matrix[3][3]
save_DIFFRN_SCALE_GROUP
save__diffrn_scale_group.code
save__diffrn_scale_group.I_net
save_DIFFRN_STANDARD_REFLN
save__diffrn_standard_refln.code
save__diffrn_standard_refln.index_h
save__diffrn_standard_refln.index_k
save__diffrn_standard_refln.index_l
save_DIFFRN_STANDARDS
save__diffrn_standards.entry_id
save__diffrn_standards.decay_
save__diffrn_standards.interval_count
save__diffrn_standards.interval_time
save__diffrn_standards.number
save__diffrn_standards.scale_sigma
save_ENTITY
save__entity.details
save__entity.formula_weight
save__entity.id
save__entity.src_method
save__entity.type
save_ENTITY_KEYWORDS
save__entity_keywords.entity_id
save__entity_keywords.text
save_ENTITY_NAME_COM
save__entity_name_com.entity_id
save__entity_name_com.name
save_ENTITY_NAME_SYS
save__entity_name_sys.entity_id
save__entity_name_sys.name
save__entity_name_sys.system
save_ENTITY_POLY
save__entity_poly.entity_id
save__entity_poly.nstd_chirality
save__entity_poly.nstd_linkage
save__entity_poly.nstd_monomer
save__entity_poly.number_of_monomers
save__entity_poly.type
save__entity_poly.type_details
save_ENTITY_POLY_SEQ
save__entity_poly_seq.entity_id
save__entity_poly_seq.hetero
save__entity_poly_seq.mon_id
save__entity_poly_seq.num
save_ENTITY_POLY_SEQ_DIF
save__entity_poly_seq_dif.db_mon_id
save__entity_poly_seq_dif.db_code
save__entity_poly_seq_dif.db_name
save__entity_poly_seq_dif.details
save__entity_poly_seq_dif.entity_id
save__entity_poly_seq_dif.mon_id
save__entity_poly_seq_dif.seq_num
save_ENTITY_REFERENCE
save__entity_reference.database_code
save__entity_reference.database_name
save__entity_reference.details
save__entity_reference.entity_id
save_ENTITY_SRC_GEN
save__entity_src_gen.entity_id
save__entity_src_gen.gene_src_common_name
save__entity_src_gen.gene_src_details
save__entity_src_gen.gene_src_genus
save__entity_src_gen.gene_src_species
save__entity_src_gen.gene_src_strain
save__entity_src_gen.gene_src_tissue
save__entity_src_gen.gene_src_tissue_fraction
save__entity_src_gen.host_org_common_name
save__entity_src_gen.host_org_details
save__entity_src_gen.host_org_genus
save__entity_src_gen.host_org_species
save__entity_src_gen.host_org_strain
save__entity_src_gen.plasmid_details
save__entity_src_gen.plasmid_name
save_ENTITY_SRC_NAT
save__entity_src_nat.common_name
save__entity_src_nat.details
save__entity_src_nat.entity_id
save__entity_src_nat.genus
save__entity_src_nat.species
save__entity_src_nat.strain
save__entity_src_nat.tissue
save__entity_src_nat.tissue_fraction
save_ENTRY
save__entry.id
save_EXPTL
save__exptl.absorpt_coefficient_mu
save__exptl.absorpt_correction_T_max
save__exptl.absorpt_correction_T_min
save__exptl.absorpt_correction_type
save__exptl.absorpt_process_details
save__exptl.entry_id
save__exptl.crystals_number
save__exptl.details
save__exptl.method
save__exptl.method_details
save_EXPTL_CRYSTAL
save__exptl_crystal.colour
save__exptl_crystal.density_diffrn
save__exptl_crystal.density_meas
save__exptl_crystal.density_meas_temp
save__exptl_crystal.density_method
save__exptl_crystal.density_percent_sol
save__exptl_crystal.description
save__exptl_crystal.F_000
save__exptl_crystal.id
save__exptl_crystal.preparation
save__exptl_crystal.size_max
save__exptl_crystal.size_mid
save__exptl_crystal.size_min
save__exptl_crystal.size_rad
save_EXPTL_CRYSTAL_FACE
save__exptl_crystal_face.diffr_chi
save__exptl_crystal_face.diffr_kappa
save__exptl_crystal_face.diffr_phi
save__exptl_crystal_face.diffr_psi
save__exptl_crystal_face.index_h
save__exptl_crystal_face.index_k
save__exptl_crystal_face.index_l
save__exptl_crystal_face.perp_dist
save_EXPTL_CRYSTAL_GROW
save__exptl_crystal_grow.apparatus
save__exptl_crystal_grow.atmosphere
save__exptl_crystal_grow.crystal_id
save__exptl_crystal_grow.details
save__exptl_crystal_grow.method
save__exptl_crystal_grow.method_ref
save__exptl_crystal_grow.pH
save__exptl_crystal_grow.pressure
save__exptl_crystal_grow.pressure_esd
save__exptl_crystal_grow.seeding
save__exptl_crystal_grow.seeding_ref
save__exptl_crystal_grow.temp
save__exptl_crystal_grow.temp_esd
save__exptl_crystal_grow.time
save_EXPTL_CRYSTAL_GROW_COMP
save__exptl_crystal_grow_comp.conc
save__exptl_crystal_grow_comp.details
save__exptl_crystal_grow_comp.crystal_id
save__exptl_crystal_grow_comp.id
save__exptl_crystal_grow_comp.name
save__exptl_crystal_grow_comp.sol_id
save__exptl_crystal_grow_comp.volume
save_GEOM
save__geom.entry_id
save__geom.details
save_GEOM_ANGLE
save__geom_angle.atom_site_id_1
save__geom_angle.atom_site_label_alt_id_1
save__geom_angle.atom_site_label_atom_id_1
save__geom_angle.atom_site_label_comp_id_1
save__geom_angle.atom_site_label_seq_id_1
save__geom_angle.atom_site_label_asym_id_1
save__geom_angle.atom_site_id_2
save__geom_angle.atom_site_label_alt_id_2
save__geom_angle.atom_site_label_atom_id_2
save__geom_angle.atom_site_label_comp_id_2
save__geom_angle.atom_site_label_seq_id_2
save__geom_angle.atom_site_label_asym_id_2
save__geom_angle.atom_site_id_3
save__geom_angle.atom_site_label_alt_id_3
save__geom_angle.atom_site_label_atom_id_3
save__geom_angle.atom_site_label_comp_id_3
save__geom_angle.atom_site_label_seq_id_3
save__geom_angle.atom_site_label_asym_id_3
save__geom_angle.publ_flag
save__geom_angle.site_symmetry_1
save__geom_angle.site_symmetry_2
save__geom_angle.site_symmetry_3
save__geom_angle.value
save__geom_angle.value_esd
save_GEOM_BOND
save__geom_bond.atom_site_id_1
save__geom_bond.atom_site_label_alt_id_1
save__geom_bond.atom_site_label_atom_id_1
save__geom_bond.atom_site_label_comp_id_1
save__geom_bond.atom_site_label_seq_id_1
save__geom_bond.atom_site_label_asym_id_1
save__geom_bond.atom_site_id_2
save__geom_bond.atom_site_label_alt_id_2
save__geom_bond.atom_site_label_atom_id_2
save__geom_bond.atom_site_label_comp_id_2
save__geom_bond.atom_site_label_seq_id_2
save__geom_bond.atom_site_label_asym_id_2
save__geom_bond.dist
save__geom_bond.dist_esd
save__geom_bond.publ_flag
save__geom_bond.site_symmetry_1
save__geom_bond.site_symmetry_2
save_GEOM_CONTACT
save__geom_contact.atom_site_id_1
save__geom_contact.atom_site_label_alt_id_1
save__geom_contact.atom_site_label_atom_id_1
save__geom_contact.atom_site_label_comp_id_1
save__geom_contact.atom_site_label_seq_id_1
save__geom_contact.atom_site_label_asym_id_1
save__geom_contact.atom_site_id_2
save__geom_contact.atom_site_label_alt_id_2
save__geom_contact.atom_site_label_atom_id_2
save__geom_contact.atom_site_label_comp_id_2
save__geom_contact.atom_site_label_seq_id_2
save__geom_contact.atom_site_label_asym_id_2
save__geom_contact.dist
save__geom_contact.dist_esd
save__geom_contact.publ_flag
save__geom_contact.site_symmetry_1
save__geom_contact.site_symmetry_2
save_GEOM_TORSION
save__geom_torsion.atom_site_id_1
save__geom_torsion.atom_site_label_alt_id_1
save__geom_torsion.atom_site_label_atom_id_1
save__geom_torsion.atom_site_label_comp_id_1
save__geom_torsion.atom_site_label_seq_id_1
save__geom_torsion.atom_site_label_asym_id_1
save__geom_torsion.atom_site_id_2
save__geom_torsion.atom_site_label_alt_id_2
save__geom_torsion.atom_site_label_atom_id_2
save__geom_torsion.atom_site_label_comp_id_2
save__geom_torsion.atom_site_label_seq_id_2
save__geom_torsion.atom_site_label_asym_id_2
save__geom_torsion.atom_site_id_3
save__geom_torsion.atom_site_label_alt_id_3
save__geom_torsion.atom_site_label_atom_id_3
save__geom_torsion.atom_site_label_comp_id_3
save__geom_torsion.atom_site_label_seq_id_3
save__geom_torsion.atom_site_label_asym_id_3
save__geom_torsion.atom_site_id_4
save__geom_torsion.atom_site_label_alt_id_4
save__geom_torsion.atom_site_label_atom_id_4
save__geom_torsion.atom_site_label_comp_id_4
save__geom_torsion.atom_site_label_seq_id_4
save__geom_torsion.atom_site_label_asym_id_4
save__geom_torsion.publ_flag
save__geom_torsion.site_symmetry_1
save__geom_torsion.site_symmetry_2
save__geom_torsion.site_symmetry_3
save__geom_torsion.site_symmetry_4
save__geom_torsion.value
save__geom_torsion.value_esd
save_JOURNAL
save__journal.entry_id
save__journal.coden_ASTM
save__journal.coden_Cambridge
save__journal.coeditor_address
save__journal.coeditor_code
save__journal.coeditor_email
save__journal.coeditor_fax
save__journal.coeditor_name
save__journal.coeditor_notes
save__journal.coeditor_phone
save__journal.date_accepted
save__journal.date_from_coeditor
save__journal.date_to_coeditor
save__journal.date_printers_final
save__journal.date_printers_first
save__journal.date_proofs_in
save__journal.date_proofs_out
save__journal.date_recd_copyright
save__journal.date_recd_electronic
save__journal.date_recd_hard_copy
save__journal.issue
save__journal.name_full
save__journal.page_first
save__journal.page_last
save__journal.suppl_publ_number
save__journal.suppl_publ_pages
save__journal.techeditor_address
save__journal.techeditor_code
save__journal.techeditor_email
save__journal.techeditor_fax
save__journal.techeditor_name
save__journal.techeditor_notes
save__journal.techeditor_phone
save__journal.volume
save__journal.year
save_PHASING
save__phasing.method
save_PHASING_AVERAGING
save__phasing_averaging.details
save__phasing_averaging.entry_id
save__phasing_averaging.method
save_PHASING_ISOMORPHOUS
save__phasing_isomorphous.details
save__phasing_isomorphous.entry_id
save__phasing_isomorphous.method
save__phasing_isomorphous.parent
save_PHASING_MAD
save__phasing_mad.details
save__phasing_mad.entry_id
save__phasing_mad.method
save_PHASING_MAD_CLUST
save__phasing_mad_clust.expt_id
save__phasing_mad_clust.id
save__phasing_mad_clust.number_set
save_PHASING_MAD_EXPT
save__phasing_mad_expt.delta_delta_phi
save__phasing_mad_expt.delta_phi
save__phasing_mad_expt.delta_phi_sigma
save__phasing_mad_expt.id
save__phasing_mad_expt.mean_fom
save__phasing_mad_expt.number_clust
save__phasing_mad_expt.R_normal_all
save__phasing_mad_expt.R_normal_anom_scat
save_PHASING_MAD_RATIO
save__phasing_mad_ratio.d_res_high
save__phasing_mad_ratio.d_res_low
save__phasing_mad_ratio.expt_id
save__phasing_mad_ratio.clust_id
save__phasing_mad_ratio.ratio_one_wl
save__phasing_mad_ratio.ratio_one_wl_centric
save__phasing_mad_ratio.ratio_two_wl
save__phasing_mad_ratio.wavelength_1
save__phasing_mad_ratio.wavelength_2
save_PHASING_MAD_SET
save__phasing_mad_set.clust_id
save__phasing_mad_set.d_res_high
save__phasing_mad_set.d_res_low
save__phasing_mad_set.expt_id
save__phasing_mad_set.f_double_prime
save__phasing_mad_set.f_prime
save__phasing_mad_set.set_id
save__phasing_mad_set.wavelength
save__phasing_mad_set.wavelength_details
save_PHASING_MIR
save__phasing_mir.details
save__phasing_mir.entry_id
save__phasing_mir.method
save_PHASING_MIR_DER
save__phasing_mir_der.d_res_high
save__phasing_mir_der.d_res_low
save__phasing_mir_der.der_set_id
save__phasing_mir_der.details
save__phasing_mir_der.id
save__phasing_mir_der.native_set_id
save__phasing_mir_der.number_of_sites
save__phasing_mir_der.reflns_criteria
save_PHASING_MIR_DER_REFLN
save__phasing_mir_der_refln.der_id
save__phasing_mir_der_refln.F_calc
save__phasing_mir_der_refln.F_calc_au
save__phasing_mir_der_refln.F_meas
save__phasing_mir_der_refln.F_meas_au
save__phasing_mir_der_refln.F_meas_sigma
save__phasing_mir_der_refln.F_meas_au_sigma
save__phasing_mir_der_refln.HL_A_iso
save__phasing_mir_der_refln.HL_B_iso
save__phasing_mir_der_refln.HL_C_iso
save__phasing_mir_der_refln.HL_D_iso
save__phasing_mir_der_refln.index_h
save__phasing_mir_der_refln.index_k
save__phasing_mir_der_refln.index_l
save__phasing_mir_der_refln.phase_calc
save__phasing_mir_der_refln.set_id
save_PHASING_MIR_DER_SHELL
save__phasing_mir_der_shell.d_res_high
save__phasing_mir_der_shell.d_res_low
save__phasing_mir_der_shell.der_id
save__phasing_mir_der_shell.fom
save__phasing_mir_der_shell.ha_ampl
save__phasing_mir_der_shell.loc
save__phasing_mir_der_shell.phase
save__phasing_mir_der_shell.power
save__phasing_mir_der_shell.R_Cullis
save__phasing_mir_der_shell.R_Kraut
save__phasing_mir_der_shell.reflns
save_PHASING_MIR_DER_SITE
save__phasing_mir_der_site.atom_type_symbol
save__phasing_mir_der_site.B_iso
save__phasing_mir_der_site.B_iso_esd
save__phasing_mir_der_site.cartn_x
save__phasing_mir_der_site.cartn_x_esd
save__phasing_mir_der_site.cartn_y
save__phasing_mir_der_site.cartn_y_esd
save__phasing_mir_der_site.cartn_z
save__phasing_mir_der_site.cartn_z_esd
save__phasing_mir_der_site.der_id
save__phasing_mir_der_site.details
save__phasing_mir_der_site.fract_x
save__phasing_mir_der_site.fract_x_esd
save__phasing_mir_der_site.fract_y
save__phasing_mir_der_site.fract_y_esd
save__phasing_mir_der_site.fract_z
save__phasing_mir_der_site.fract_z_esd
save__phasing_mir_der_site.id
save__phasing_mir_der_site.occupancy
save_PHASING_MIR_SHELL
save__phasing_mir_shell.d_res_high
save__phasing_mir_shell.d_res_low
save__phasing_mir_shell.fom
save__phasing_mir_shell.loc
save__phasing_mir_shell.mean_phase
save__phasing_mir_shell.power
save__phasing_mir_shell.R_Cullis
save__phasing_mir_shell.R_Kraut
save__phasing_mir_shell.reflns
save_PHASING_SET
save__phasing_set.cell_angle_alpha
save__phasing_set.cell_angle_beta
save__phasing_set.cell_angle_gamma
save__phasing_set.cell_length_a
save__phasing_set.cell_length_b
save__phasing_set.cell_length_c
save__phasing_set.detector_specific
save__phasing_set.detector_type
save__phasing_set.id
save__phasing_set.radiation_source_specific
save__phasing_set.radiation_wavelength
save__phasing_set.temp
save_PHASING_SET_REFLN
save__phasing_set_refln.set_id
save__phasing_set_refln.F_meas
save__phasing_set_refln.F_meas_au
save__phasing_set_refln.F_meas_sigma
save__phasing_set_refln.F_meas_au_sigma
save__phasing_set_refln.index_h
save__phasing_set_refln.index_k
save__phasing_set_refln.index_l
save_PUBL
save__publ.entry_id
save__publ.contact_author
save__publ.contact_author_email
save__publ.contact_author_fax
save__publ.contact_author_phone
save__publ.contact_letter
save__publ.manuscript_creation
save__publ.manuscript_processed
save__publ.manuscript_text
save__publ.requested_coeditor_name
save__publ.requested_journal
save__publ.section_abstract
save__publ.section_acknowledgements
save__publ.section_comment
save__publ.section_discussion
save__publ.section_experimental
save__publ.section_exptl_prep
save__publ.section_exptl_refinement
save__publ.section_figure_captions
save__publ.section_introduction
save__publ.section_references
save__publ.section_table_legends
save__publ.section_title
save_PUBL_AUTHOR
save__publ_author.address
save__publ_author.name
save_PUBL_MANUSCRIPT_INCL
save__publ_manuscript_incl.entry_id
save__publ_manuscript_incl.extra_item
save__publ_manuscript_incl.extra_info
save__publ_manuscript_incl.extra_defn
save_REFINE_HIST
save__refine_hist.cycle_id
save__refine_hist.details
save__refine_hist.d_res_high
save__refine_hist.d_res_low
save__refine_hist.number_atoms_solvent
save__refine_hist.number_atoms_total
save__refine_hist.number_reflns_obs
save__refine_hist.R_factor_obs
save_REFINE
save__refine.B_iso_max
save__refine.B_iso_min
save__refine.entry_id
save__refine.details
save__refine.diff_density_max
save__refine.diff_density_max_esd
save__refine.diff_density_min
save__refine.diff_density_min_esd
save__refine.diff_density_rms
save__refine.diff_density_rms_esd
save__refine.ls_abs_structure_details
save__refine.ls_abs_structure_Flack
save__refine.ls_abs_structure_Flack_esd
save__refine.ls_abs_structure_Rogers
save__refine.ls_abs_structure_Rogers_esd
save__refine.ls_extinction_coef
save__refine.ls_extinction_coef_esd
save__refine.ls_extinction_expression
save__refine.ls_extinction_method
save__refine.ls_goodness_of_fit_all
save__refine.ls_goodness_of_fit_all_esd
save__refine.ls_goodness_of_fit_obs
save__refine.ls_goodness_of_fit_obs_esd
save__refine.ls_hydrogen_treatment
save__refine.ls_matrix_type
save__refine.ls_number_constraints
save__refine.ls_number_parameters
save__refine.ls_number_reflns_all
save__refine.ls_number_reflns_obs
save__refine.ls_number_reflns_R_free
save__refine.ls_number_restraints
save__refine.ls_R_factor_all
save__refine.ls_R_factor_obs
save__refine.ls_R_factor_R_free
save__refine.ls_restrained_S_all
save__refine.ls_restrained_S_obs
save__refine.ls_shift_over_esd_max
save__refine.ls_shift_over_esd_mean
save__refine.ls_structure_factor_coef
save__refine.ls_weighting_details
save__refine.ls_weighting_scheme
save__refine.ls_wR_factor_all
save__refine.ls_wR_factor_obs
save__refine.ls_wR_factor_R_free
save__refine.occupancy_max
save__refine.occupancy_min
save_REFINE_B_ISO
save__refine_b_iso.class
save__refine_b_iso.details
save__refine_b_iso.treatment
save__refine_b_iso.value
save_REFINE_LS_RESTR
save__refine_ls_restr.criterion
save__refine_ls_restr.dev_ideal
save__refine_ls_restr.number
save__refine_ls_restr.rejects
save__refine_ls_restr.dev_ideal_target
save__refine_ls_restr.type
save_REFINE_LS_SHELL
save__refine_ls_shell.number_reflns_all
save__refine_ls_shell.number_reflns_obs
save__refine_ls_shell.number_reflns_R_free
save__refine_ls_shell.d_res_high
save__refine_ls_shell.d_res_low
save__refine_ls_shell.R_factor_all
save__refine_ls_shell.R_factor_obs
save__refine_ls_shell.R_factor_R_free
save__refine_ls_shell.wR_factor_all
save__refine_ls_shell.wR_factor_obs
save__refine_ls_shell.wR_factor_R_free
save_REFINE_OCCUPANCY
save__refine_occupancy.class
save__refine_occupancy.details
save__refine_occupancy.treatment
save__refine_occupancy.value
save_REFLN
save__refln.A_calc
save__refln.A_calc_au
save__refln.A_meas
save__refln.A_meas_au
save__refln.B_calc
save__refln.B_calc_au
save__refln.B_meas
save__refln.B_meas_au
save__refln.crystal_id
save__refln.F_calc
save__refln.F_calc_au
save__refln.F_meas
save__refln.F_meas_au
save__refln.F_meas_sigma
save__refln.F_meas_au_sigma
save__refln.F_squared_calc
save__refln.F_squared_meas
save__refln.F_squared_sigma
save__refln.index_h
save__refln.index_k
save__refln.index_l
save__refln.intensity_calc
save__refln.intensity_meas
save__refln.intensity_sigma
save__refln.mean_path_length_tbar
save__refln.status
save__refln.phase_calc
save__refln.phase_meas
save__refln.refinement_status
save__refln.scale_group_code
save__refln.sint_over_lambda
save__refln.symmetry_epsilon
save__refln.symmetry_multiplicity
save__refln.wavelength
save__refln.wavelength_id
save_REFLNS
save__reflns.entry_id
save__reflns.data_reduction_details
save__reflns.data_reduction_method
save__reflns.d_resolution_high
save__reflns.d_resolution_low
save__reflns.details
save__reflns.limit_h_max
save__reflns.limit_h_min
save__reflns.limit_k_max
save__reflns.limit_k_min
save__reflns.limit_l_max
save__reflns.limit_l_min
save__reflns.number_all
save__reflns.number_obs
save__reflns.observed_criterion
save__reflns.R_free_details
save_REFLNS_SCALE
save__reflns_scale.group_code
save__reflns_scale.meas_F
save__reflns_scale.meas_F_squared
save__reflns_scale.meas_intensity
save_REFLNS_SHELL
save__reflns_shell.number_measured_all
save__reflns_shell.number_measured_obs
save__reflns_shell.number_possible
save__reflns_shell.number_unique_all
save__reflns_shell.number_unique_obs
save__reflns_shell.d_res_high
save__reflns_shell.d_res_low
save__reflns_shell.meanI_over_sigI_all
save__reflns_shell.meanI_over_sigI_obs
save__reflns_shell.percent_possible_all
save__reflns_shell.percent_possible_obs
save__reflns_shell.Rmerge_F_all
save__reflns_shell.Rmerge_F_obs
save__reflns_shell.Rmerge_I_all
save__reflns_shell.Rmerge_I_obs
save_STRUCT
save__struct.entry_id
save__struct.title
save_STRUCT_ASYM
save__struct_asym.details
save__struct_asym.entity_id
save__struct_asym.id
save_STRUCT_BIOL
save__struct_biol.details
save__struct_biol.id
save_STRUCT_BIOL_GEN
save__struct_biol_gen.asym_id
save__struct_biol_gen.biol_id
save__struct_biol_gen.details
save__struct_biol_gen.symmetry
save_STRUCT_BIOL_KEYWORDS
save__struct_biol_keywords.biol_id
save__struct_biol_keywords.text
save_STRUCT_BIOL_VIEW
save__struct_biol_view.biol_id
save__struct_biol_view.details
save__struct_biol_view.id
save__struct_biol_view.rot_matrix[1][1]
save__struct_biol_view.rot_matrix[1][2]
save__struct_biol_view.rot_matrix[1][3]
save__struct_biol_view.rot_matrix[2][1]
save__struct_biol_view.rot_matrix[2][2]
save__struct_biol_view.rot_matrix[2][3]
save__struct_biol_view.rot_matrix[3][1]
save__struct_biol_view.rot_matrix[3][2]
save__struct_biol_view.rot_matrix[3][3]
save_STRUCT_CONF
save__struct_conf.beg_label_asym_id
save__struct_conf.beg_label_comp_id
save__struct_conf.beg_label_seq_id
save__struct_conf.conf_type_id
save__struct_conf.details
save__struct_conf.end_label_asym_id
save__struct_conf.end_label_comp_id
save__struct_conf.end_label_seq_id
save__struct_conf.id
save_STRUCT_CONF_TYPE
save__struct_conf_type.criteria
save__struct_conf_type.id
save__struct_conf_type.reference
save_STRUCT_CONN
save__struct_conn.conn_type_id
save__struct_conn.details
save__struct_conn.id
save__struct_conn.ptnr1_label_alt_id
save__struct_conn.ptnr1_label_asym_id
save__struct_conn.ptnr1_label_atom_id
save__struct_conn.ptnr1_label_comp_id
save__struct_conn.ptnr1_label_seq_id
save__struct_conn.ptnr1_role
save__struct_conn.ptnr1_symmetry
save__struct_conn.ptnr2_label_alt_id
save__struct_conn.ptnr2_label_asym_id
save__struct_conn.ptnr2_label_atom_id
save__struct_conn.ptnr2_label_comp_id
save__struct_conn.ptnr2_label_seq_id
save__struct_conn.ptnr2_role
save__struct_conn.ptnr2_symmetry
save_STRUCT_CONN_TYPE
save__struct_conn_type.criteria
save__struct_conn_type.id
save__struct_conn_type.reference
save_STRUCT_KEYWORDS
save__struct_keywords.entry_id
save__struct_keywords.text
save_STRUCT_MON_DETAILS
save__struct_mon_details.entry_id
save__struct_mon_details.prot_cis
save__struct_mon_details.RSCC
save__struct_mon_details.RSR
save_STRUCT_MON_NUCL
save__struct_mon_nucl.alpha
save__struct_mon_nucl.beta
save__struct_mon_nucl.chi1
save__struct_mon_nucl.chi2
save__struct_mon_nucl.delta
save__struct_mon_nucl.details
save__struct_mon_nucl.epsilon
save__struct_mon_nucl.gamma
save__struct_mon_nucl.label_alt_id
save__struct_mon_nucl.label_asym_id
save__struct_mon_nucl.label_comp_id
save__struct_mon_nucl.label_seq_id
save__struct_mon_nucl.mean_B_all
save__struct_mon_nucl.mean_B_base
save__struct_mon_nucl.mean_B_phos
save__struct_mon_nucl.mean_B_sugar
save__struct_mon_nucl.nu0
save__struct_mon_nucl.nu1
save__struct_mon_nucl.nu2
save__struct_mon_nucl.nu3
save__struct_mon_nucl.nu4
save__struct_mon_nucl.RSCC_all
save__struct_mon_nucl.RSCC_base
save__struct_mon_nucl.RSCC_phos
save__struct_mon_nucl.RSCC_sugar
save__struct_mon_nucl.RSR_all
save__struct_mon_nucl.RSR_base
save__struct_mon_nucl.RSR_phos
save__struct_mon_nucl.RSR_sugar
save__struct_mon_nucl.zeta
save_STRUCT_MON_PROT
save__struct_mon_prot.chi1
save__struct_mon_prot.chi2
save__struct_mon_prot.chi3
save__struct_mon_prot.chi4
save__struct_mon_prot.chi5
save__struct_mon_prot.details
save__struct_mon_prot.label_alt_id
save__struct_mon_prot.label_asym_id
save__struct_mon_prot.label_comp_id
save__struct_mon_prot.label_seq_id
save__struct_mon_prot.RSCC_all
save__struct_mon_prot.RSCC_main
save__struct_mon_prot.RSCC_side
save__struct_mon_prot.RSR_all
save__struct_mon_prot.RSR_main
save__struct_mon_prot.RSR_side
save__struct_mon_prot.mean_B_all
save__struct_mon_prot.mean_B_main
save__struct_mon_prot.mean_B_side
save__struct_mon_prot.omega
save__struct_mon_prot.phi
save__struct_mon_prot.psi
save_STRUCT_MON_PROT_CIS
save__struct_mon_prot_cis.label_alt_id
save__struct_mon_prot_cis.label_asym_id
save__struct_mon_prot_cis.label_comp_id
save__struct_mon_prot_cis.label_seq_id
save_STRUCT_NCS_DOM
save__struct_ncs_dom.details
save__struct_ncs_dom.id
save_STRUCT_NCS_DOM_GEN
save__struct_ncs_dom_gen.beg_label_alt_id
save__struct_ncs_dom_gen.beg_label_asym_id
save__struct_ncs_dom_gen.beg_label_comp_id
save__struct_ncs_dom_gen.beg_label_seq_id
save__struct_ncs_dom_gen.dom_id
save__struct_ncs_dom_gen.end_label_alt_id
save__struct_ncs_dom_gen.end_label_asym_id
save__struct_ncs_dom_gen.end_label_comp_id
save__struct_ncs_dom_gen.end_label_seq_id
save_STRUCT_NCS_ENS
save__struct_ncs_ens.details
save__struct_ncs_ens.id
save__struct_ncs_ens.point_group
save_STRUCT_NCS_ENS_OPER
save__struct_ncs_ens_oper.details
save__struct_ncs_ens_oper.dom_id_1
save__struct_ncs_ens_oper.dom_id_2
save__struct_ncs_ens_oper.ens_id
save__struct_ncs_ens_oper.kappa
save__struct_ncs_ens_oper.phi
save__struct_ncs_ens_oper.psi
save_STRUCT_SHEET
save__struct_sheet.details
save__struct_sheet.id
save__struct_sheet.number_strands
save__struct_sheet.type
save_STRUCT_SHEET_HBOND
save__struct_sheet_hbond.range_1_beg_label_atom_id
save__struct_sheet_hbond.range_1_beg_label_seq_id
save__struct_sheet_hbond.range_1_end_label_atom_id
save__struct_sheet_hbond.range_1_end_label_seq_id
save__struct_sheet_hbond.range_2_beg_label_atom_id
save__struct_sheet_hbond.range_2_beg_label_seq_id
save__struct_sheet_hbond.range_2_end_label_atom_id
save__struct_sheet_hbond.range_2_end_label_seq_id
save__struct_sheet_hbond.range_id_1
save__struct_sheet_hbond.range_id_2
save__struct_sheet_hbond.sheet_id
save_STRUCT_SHEET_ORDER
save__struct_sheet_order.offset
save__struct_sheet_order.range_id_1
save__struct_sheet_order.range_id_2
save__struct_sheet_order.sense
save__struct_sheet_order.sheet_id
save_STRUCT_SHEET_RANGE
save__struct_sheet_range.beg_label_asym_id
save__struct_sheet_range.beg_label_comp_id
save__struct_sheet_range.beg_label_seq_id
save__struct_sheet_range.end_label_asym_id
save__struct_sheet_range.end_label_comp_id
save__struct_sheet_range.end_label_seq_id
save__struct_sheet_range.id
save__struct_sheet_range.sheet_id
save__struct_sheet_range.symmetry
save_STRUCT_SHEET_TOPOLOGY
save__struct_sheet_topology.offset
save__struct_sheet_topology.range_id_1
save__struct_sheet_topology.range_id_2
save__struct_sheet_topology.sense
save__struct_sheet_topology.sheet_id
save_STRUCT_SITE
save__struct_site.details
save__struct_site.id
save_STRUCT_SITE_GEN
save__struct_site_gen.details
save__struct_site_gen.id
save__struct_site_gen.label_alt_id
save__struct_site_gen.label_asym_id
save__struct_site_gen.label_atom_id
save__struct_site_gen.label_comp_id
save__struct_site_gen.label_seq_id
save__struct_site_gen.site_id
save__struct_site_gen.symmetry
save_STRUCT_SITE_KEYWORDS
save__struct_site_keywords.site_id
save__struct_site_keywords.text
save_STRUCT_SITE_VIEW
save__struct_site_view.details
save__struct_site_view.id
save__struct_site_view.rot_matrix[1][1]
save__struct_site_view.rot_matrix[1][2]
save__struct_site_view.rot_matrix[1][3]
save__struct_site_view.rot_matrix[2][1]
save__struct_site_view.rot_matrix[2][2]
save__struct_site_view.rot_matrix[2][3]
save__struct_site_view.rot_matrix[3][1]
save__struct_site_view.rot_matrix[3][2]
save__struct_site_view.rot_matrix[3][3]
save__struct_site_view.site_id
save_SYMMETRY
save__symmetry.entry_id
save__symmetry.cell_setting
save__symmetry.Int_Tables_number
save__symmetry.space_group_name_Hall
save__symmetry.space_group_name_H-M
save_SYMMETRY_EQUIV
save__symmetry_equiv.id
save__symmetry_equiv.pos_as_xyz
loop_
_item_type_list.code
_item_type_list.primitive_code
_item_type_list.construct
_item_type_list.detail
code
char
'[_,.;:"&<>/\{}'
`~!@#$%-A-Za-z0-9*|+-]*
;
code item types/single words ...
;
ucode
uchar
'[_,.;:"&<>/\{}'
`~!@#$%-A-Za-z0-9*|+-]*
;
code item types/single words (case insensitive) ...
;
char
char
'[][ \t_(),.;:"&<>/\{}'
`~!@#$%?+=*A-Za-z0-9|^-]*
;
char item types / multi-word items ...
;
uchar
uchar
'[][ \t_(),.;:"&<>/\{}'
`~!@#$%?+=*A-Za-z0-9|^-]*
;
char item types / multi-word items (case insensitive)...
;
text
char
'[][ \n\t()_,.;:"&<>/\{}'
`~!@#$%?+=*A-Za-z0-9|^-]*
;
text item types / multi-line text ...
;
int
numb
'-?[0-9]+'
;
int item types are the subset of numbers that are the negative
or positive integers.
;
float
numb
'-?(([0-9]+)|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?'
;
int item types are the subset of numbers that are the floating
numbers.
;
name
uchar
'_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+'
;
name item types take the form...
;
idname
uchar
'[_A-Za-z0-9]+'
;
idname item types take the form...
;
any
char
'.*'
;
A catch all for items that may take any form...
;
yyyy-mm-dd
char
'[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]'
;
Standard format for CIF dates.
;
char3
char
'[+]?[A-Z0-9][A-Z0-9][A-Z0-9]'
;
data item for 3 character codes
;
char1
char
'[+]?[A-Z0-9]'
;
data item for 1 character codes
;
symop
char
'([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?'
;
symop item types takes the form n_mmm, where 'n' is the value of
_symmetry_equiv.id that corresponds to the relevant value of
_symmetry_equiv.pos_as_xyz and 'mmm' are the concatenated cell
translations along x, y, z with respect to the base number 555.
The symmetry transformation is applied to the fractional
coordinates in the ATOM_SITE category identified by
_atom_site_label. If there are no cell translations the
translation number may be omitted.
;
loop_
_item_units_list.code
_item_units_list.detail
'centimetres'
'centimetres (meters * 10^( -2))'
'millimetres'
'millimetres (meters * 10^( -3))'
'nanometres'
'nanometres (meters * 10^( -9))'
'angstroms'
'angstroms (meters * 10^(-10))'
'picometres'
'picometres (meters * 10^(-12))'
'reciprocal_centimetres'
'reciprocal centimetres (meters * 10^( -2)^-1)'
'reciprocal_millimetres'
'reciprocal millimetres (meters * 10^( -3)^-1)'
'reciprocal_nanometres'
'reciprocal nanometres (meters * 10^( -9)^-1)'
'reciprocal_angstroms'
'reciprocal angstroms (meters * 10^(-10)^-1)'
'reciprocal_picometres'
'reciprocal picometres (meters * 10^(-12)^-1)'
'nanometres_squared'
'nanometres squared (meters * 10^( -9))^2'
'angstroms_squared'
'angstroms squared (meters * 10^(-10))^2'
'picometres_squared'
'picometres squared (meters * 10^(-12))^2'
'nanometres_cubed'
'nanometres cubed (meters * 10^( -9))^3'
'angstroms_cubed'
'angstroms cubed (meters * 10^(-10))^3'
'picometres_cubed'
'picometres cubed (meters * 10^(-12))^3'
'kilopascals'
'kilopascals'
'gigapascals'
'gigapascals'
'hours'
'hours'
'minutes'
'minutes'
'seconds'
'seconds'
'microseconds'
'microseconds'
'degrees'
'degrees (of arc)'
'celsius'
'degrees (of temperature) Celsius'
'kelvin'
'degrees (of temperature) Kelvin'
'electrons'
'electrons'
'electrons_squared'
'electrons squared'
'electrons_per_nanometres_cubed'
;
electrons per nanometres cubed (meters * 10^( -9))^3
;
'electrons_per_angstroms_cubed'
;
electrons per angstroms cubed (meters * 10^(-10))^3
;
'electrons_per_picometres_cubed'
;
electrons per picometres cubed (meters * 10^(-12))^3
;
'arbitrary'
;
arbitrary system of units.
;
loop_
_item_units_conversion.from_code
_item_units_conversion.to_code
_item_units_conversion.operator
_item_units_conversion.factor
'centimetres'
'millimetres'
'*'
1.0E+01
'centimetres'
'nanometres'
'*'
1.0E+07
'centimetres'
'angstroms'
'*'
1.0E+08
'centimetres'
'picometres'
'*'
1.0E+10
'millimetres'
'centimetres'
'*'
1.0E-01
'millimetres'
'nanometres'
'*'
1.0E+06
'millimetres'
'angstroms'
'*'
1.0E+07
'millimetres'
'picometres'
'*'
1.0E+09
'nanometres'
'centimetres'
'*'
1.0E-07
'nanometres'
'millimetres'
'*'
1.0E-06
'nanometres'
'angstroms'
'*'
1.0E+01
'nanometres'
'picometres'
'*'
1.0E+03
'angstroms'
'centimetres'
'*'
1.0E-08
'angstroms'
'millimetres'
'*'
1.0E-07
'angstroms'
'nanometres'
'*'
1.0E-01
'angstroms'
'picometres'
'*'
1.0E+02
'picometres'
'centimetres'
'*'
1.0E-10
'picometres'
'millimetres'
'*'
1.0E-09
'picometres'
'nanometres'
'*'
1.0E-03
'picometres'
'angstroms'
'*'
1.0E-02
'reciprocal_centimetres'
'reciprocal_millimetres'
'*'
1.0E-01
'reciprocal_centimetres'
'reciprocal_nanometres'
'*'
1.0E-07
'reciprocal_centimetres'
'reciprocal_angstroms'
'*'
1.0E-08
'reciprocal_centimetres'
'reciprocal_picometres'
'*'
1.0E-10
'reciprocal_millimetres'
'reciprocal_centimetres'
'*'
1.0E+01
'reciprocal_millimetres'
'reciprocal_nanometres'
'*'
1.0E-06
'reciprocal_millimetres'
'reciprocal_angstroms'
'*'
1.0E-07
'reciprocal_millimetres'
'reciprocal_picometres'
'*'
1.0E-09
'reciprocal_nanometres'
'reciprocal_centimetres'
'*'
1.0E+07
'reciprocal_nanometres'
'reciprocal_millimetres'
'*'
1.0E+06
'reciprocal_nanometres'
'reciprocal_angstroms'
'*'
1.0E-01
'reciprocal_nanometres'
'reciprocal_picometres'
'*'
1.0E-03
'reciprocal_angstroms'
'reciprocal_centimetres'
'*'
1.0E+08
'reciprocal_angstroms'
'reciprocal_millimetres'
'*'
1.0E+07
'reciprocal_angstroms'
'reciprocal_nanometres'
'*'
1.0E+01
'reciprocal_angstroms'
'reciprocal_picometres'
'*'
1.0E-02
'reciprocal_picometres'
'reciprocal_centimetres'
'*'
1.0E+10
'reciprocal_picometres'
'reciprocal_millimetres'
'*'
1.0E+09
'reciprocal_picometres'
'reciprocal_nanometres'
'*'
1.0E+03
'reciprocal_picometres'
'reciprocal_angstroms'
'*'
1.0E+01
'nanometres_squared'
'angstroms_squared'
'*'
1.0E+02
'nanometres_squared'
'picometres_squared'
'*'
1.0E+06
'angstroms_squared'
'nanometres_squared'
'*'
1.0E-02
'angstroms_squared'
'picometres_squared'
'*'
1.0E+04
'picometres_squared'
'nanometres_squared'
'*'
1.0E-06
'picometres_squared'
'angstroms_squared'
'*'
1.0E-04
'nanometres_cubed'
'angstroms_cubed'
'*'
1.0E+03
'nanometres_cubed'
'picometres_cubed'
'*'
1.0E+09
'angstroms_cubed'
'nanometres_cubed'
'*'
1.0E-03
'angstroms_cubed'
'picometres_cubed'
'*'
1.0E+06
'picometres_cubed'
'nanometres_cubed'
'*'
1.0E-09
'picometres_cubed'
'angstroms_cubed'
'*'
1.0E-06
'kilopascals'
'gigapascals'
'*'
1.0E-06
'gigapascals'
'kilopascals'
'*'
1.0E+06
'hours'
'minutes'
'*'
6.0E+01
'hours'
'seconds'
'*'
3.6E+03
'hours'
'microseconds'
'*'
3.6E+09
'minutes'
'hours'
'/'
6.0E+01
'minutes'
'seconds'
'*'
6.0E+01
'minutes'
'microseconds'
'*'
6.0E+07
'seconds'
'hours'
'/'
3.6E+03
'seconds'
'minutes'
'/'
6.0E+01
'seconds'
'microseconds'
'*'
1.0E+06
'microseconds'
'hours'
'/'
3.6E+09
'microseconds'
'minutes'
'/'
6.0E+07
'microseconds'
'seconds'
'/'
1.0E+06
'celsius'
'kelvin'
'-'
273.0
'kelvin'
'celsius'
'+'
273.0
'electrons_per_nanometres_cubed'
'electrons_per_angstroms_cubed'
'*'
1.0E-03
'electrons_per_nanometres_cubed'
'electrons_per_picometres_cubed'
'*'
1.0E-09
'electrons_per_angstroms_cubed'
'electrons_per_nanometres_cubed'
'*'
1.0E+03
'electrons_per_angstroms_cubed'
'electrons_per_picometres_cubed'
'*'
1.0E-06
'electrons_per_picometres_cubed'
'electrons_per_nanometres_cubed'
'*'
1.0E+09
'electrons_per_picometres_cubed'
'electrons_per_angstroms_cubed'
'*'
1.0E+06
loop_
_dictionary_history.version
_dictionary_history.update
_dictionary_history.revision
0.1.1
1993-02-11
;
Highlighted all notes with # %%%%% surrounds.
;
0.1.2
1993-02-11
;
Started moving examples to *_appendix data items.
;
0.1.3
1993-02-11
;
Started moving core data names to the *_appendix data items
;
0.1.4
1993-02-11
;
Added example for _symmetry_
;
0.1.5
1993-03-24
;
Finished moving examples to *_appendix data items
;
0.1.6
1993-03-24
;
Dealt with many issues raised by SR Hall.
Some were merely typographical.
Changed temp to B_iso
Changed occ to occupancy
Changed special_details to details.
Changed asl to label everywhere.
Shuffled data names in _struct_conf_ and _struct_conn_
;
0.1.7
1993-03-24
;
Tested for Cyclops compliance - most problems are names that
are too long.
Changed crystal_preparation to crystal_prep
Changed d_resolution to d_res
Many other such changes
;
0.1.8
1993-03-25
;
Still testing for Cyclops compliance - reveal many additional
syntax problems
Also verified with new tool by RG Ball - still more errors fixed
Dealt with issue raised by PE Bourne - amongst changes
Rewrote _database_ section completely
Changed _audit_contact_author_ to
_audit_contact_author_name
_audit_contact_author_address
;
0.1.9
1993-03-26
;
Removed _struct_topol_ section until it gets straightened out
;
0.1.10
1993-03-28
;
Filled in examples for several data categories
;
0.1.11
1993-04-03
;
Syntax checked using tools of Peter Murray-Rust - many problems fixed
;
0.1.12
1993-04-06
;
More syntax problems fixed a la Peter Murray-Rust
;
0.1.13
1993-04-07
;
Introduced _exptl_crystal_grow_ data names
;
0.1.14
1993-04-07
;
Experiment with refers_to, category and part_of_key in
entity_conn_atom_ and entity_conn_bond_ sections.
Discovered horror show with nonconcurrent versions on different
computers - not yet resolved.
;
0.1.15
1993-05-09
;
Reconciled nonconcurrent versions
Removed trailing blanks
Made corrections based on email suggestions from P. Bourne
;
0.1.16
1993-05-10
;
Made corrections based on written comments from K. Watenpaugh
Made corrections/additions based on discussions at Rutgers
;
0.1.17
1993-05-11
;
Changed _atom_site_label_component_? to new nomenclature
Introduced category DDL throughout
Introduced refers_to DDL throughout
Introduced part_of_key DDL throughout
Mandated that _list must be in each data definition
Standardized 'need not be unique' statements
Standardized example headers
;
1.1.18
1993-05-12
;
Looped out authors and editors in citation list
Verified with RGB tools
Some style consistency imposed
Fleshed out category definitions and imposed style
Updated "sets of data item" at beginning of document
Checked alphabetical order of data names - moved id's
;
0.2.1
1993-05-13
;
Major rethinking of _entity_ data based following discussions
of 1993-05-10 meeting
;
0.2.2
1993-05-18
;
Style consistency and proof reading changes throughout
Make page numbers general to articles and chapters in citation
Added *_method to all phasing categories
Looped out keywords from _struct_site_ list
Added _atom_site_label_ definitions as per H. Berman
Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne
Added _atom_sites_alt_ data items to formally handle alternative
conformations
Verified with Cyclops and RGB tools
;
0.2.3
1993-05-19
;
Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon
;
0.2.4
1993-05-20
;
DDL adjustment from down under ):-(>
;
0.2.5
1993-05-20
;
A general merging of updates from PMR, BMcM and SRH
Fixed typographical and stylistic problems a la BMcM
;
0.2.6
1993-06-02
;
Fixed _atom_site_ example (_entity_poly_seq_num)
Removed _list_link_parent from _entity_mon_atom_atom_id a
_entity_nonp_atom_atom_id
Added real APS coordinates to _atom_site_ example
Rewrote _atom_sites_footnote_ example
;
0.2.7
1993-08-01
;
Redesigned phasing_MIR definitions
;
0.2.8
1993-08-03
;
More work on phasing_MIR
Created phasing_MIR_der and phasing_MIR_der_shell categories
;
0.3.1
1993-08-08
;
Began implementing DDL v0.7
;
0.3.2
1993-08-11
;
Cleaning up of stray notes
;
0.3.3
1993-08-12
;
Syntax and consistency checks - SRH
Added _type of null for appendix items.
;
0.3.4
1993-09-01
;
Added _struct_conn_ptnr1_label_alt_id and
_struct_conn_ptnr2_label_alt_id
Corrected definitions for _struct_conn_ptnr2_ items
Added _struct_site_gen_label_alt_id
Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis
Change _database_PDB_rev_ example to _loop construction
Added _PDB_remark category (data items _PDB_remark_num and
_PDB_remark_text)
Added 'obsolete' to enumeration list for _database_PDB_rev_status
Added _database_PDB_rev_replaces data item
;
0.3.5
1993-09-08
;
Added missing _diffrn_orient_matrix_UB_33 (in appendix)
Added missing _phasing_MIR_der_shell_der_id to appropriate example
;
0.3.6
1993-10-10
;
Changed *_appendix to *_[mm] throughout
Removed 'Need example here' from _chemical_[mm]
Removed 'Need example here' from _chemical_conn_atom_[mm]
Removed 'Need example here' from _chemical_conn_bond_[mm]
Moved _PDB to end of all relevant data names (except _[mm])
Added _database_rev_record_details_PDB data name
Changed _refine_occupancy_limit_high to _refine_occupancy_max
Changed _refine_occupancy_limit_low to _refine_occupancy_min
Changed _refine_B_iso_limit_high to _refine_B_iso_max
Changed _refine_B_iso_limit_low to _refine_B_iso_min
Changed all definitions and examples in _refine_iso_B_ category
to _refine_B_iso_ equivalents
;
0.3.7
1993-11-16
;
Changed form of dates in _update_history to CIF style
Changed ? to . in examples, where appropriate
Added _example_detail to _refine_ls_restr_type
Expanded definition of _refine_ls_restr_type
;
0.3.8
1993-11-30
;
Moved _audit_author_, _citation_ categories to CIF core
Definitions and small-molecule examples removed from *_[mm]
sections that don't extend core categories - BMcM
;
0.3.9
1993-12-02
;
Deleted section summarizing categories - PMDF
Returned definitions for most *_[mm] sections - PMDF
Added _list and _list_level to global - PMDF
Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF
Checked lists of data items in core, fixing some problems
with missing names and alphabetization - PMDF
Resorted some categories to correct alphabetization - PMDF
Changed form and definitions of _database_remark_num_PDB and
_database_remark_text_PDB - PMDF
Added data item _database_rev_replaced_by_PDB - PMDF
Reordered data items in _citation example - PMDF
Added data item _exptl_crystal_density_%_sol - PMDF
;
0.3.10
1993-12-15
;
Various changes following suggestions from BMcM
Refined definition of _atoms_site_label_atom_id - PMDF
Removed _atom_sites_fract_tran (moved to core) - PMDF
Changed _diffrn_crystal_physical_device to
_diffrn_crystal_support - PMDF
Changed _diffrn_measure_device_part to
_diffrn_measure_device_specific - PMDF
Changed _diffrn_rad_detector_part to
_diffrn_rad_detector_specific - PMDF
Changed _diffrn_rad_source_part to
_diffrn_rad_source_specific - PMDF
Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF
Fixed several occurrences of \&A instead of \%A - PMDF
;
0.3.11
1993-12-22
;
Made a number of fixes relayed by PEB from MS AND RH
_type of _atom_site_footnote_id (numb->char) - PMDF
_type of _database_rev_record_rev_num_PDB (char->numb) - PMDF
_type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF
save_atom_sites_fract_tran_matrx to _matrix - PMDF
_type of _phasing_MIR_site_details (numb->char) - PMDF
_example of _struct_conf_type_reference - PMDF
;
0.3.12
1993-12-23
;
Broke out examples from intro sections to loop_ _item_examples.case
_example_detail construction - BMcM
;
0.3.13
1994-01-13
;
Rationalization of categories between mm and core dicts - BMcM
Deleted _diffrn_crystal_environment (same as core
_diffrn_ambient_environment) and moved other _diffrn_crystal
items to core - BMcM
Fixed typos, removed hyphenation ("be kind to ciftex") - BMcM
Some re-alphabetization - BMcM
;
0.3.14
1994-01-26
;
Lots more re-alphabetization - PMDF
Changed non_s to nstd throughout - PMDF
Changed nonp to npol throughout - PMDF
Removed all multiple spaces - PMDF
Fixed a couple of alignment problems - PMDF
;
0.4.1
1994-02-04
;
Major modifications of _entity_ subcategories - PMDF
Added angles, planes, torsion angles and chiral centers to
_entity_mon_ and _entity_npol_
Added many missing definitions
Added many missing examples
;
0.4.2
1994-02-25
;
Corrected spelling errors found by BMcM - PMDF
;
0.4.3
1994-03-28
;
Various changes following suggestions by IDB - PMDF
Changed _entity_mon_angle_value to
_entity_mon_angle_value_angle in example
Changed save_entity_npol_bond_value to
save_entity_npol_bond_value_dist
Changed nonp to npol in _entity_npol_tor_value category
Reworded angle _enumeration_details in _refine_ls_restr_type
Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm]
Reworded definitions of _struct_conn_symmetry_*
_struct_site_gen_symmetry
_struct_biol_gen_symmetry
Split _struct_conn_symmetry_* into
_struct_conn_ptnr1_symmetry and
_struct_conn_ptnr2_symmetry
Split _struct_conn_role_* into
_struct_conn_ptnr1_role and
_struct_conn_ptnr2_role
Removed _list_link_child from _struct_conn_conn_type_id
Added _list_link_child to _struct_conn_type_id
;
0.5.1
1994-10-10
;
Implementation of Treaty of Brussels - PMDF
Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary
dated 1994-05-20.
The history records for the core dictionary are included here
to identify the version of the core that was merged:
_dictionary_name cifdic.c94
_dictionary_version 2.0
_dictionary_update 1994-03-01
_dictionary_history
1991-05-27 Created from CIF Dictionary text. SRH
1991-05-30 Validated with CYCLOPS & CIF ms. SRH
1991-06-03 Adjustments to some definitions. SRH
1991-06-06 Adjustments a la B. McMahon. SRH
1991-06-18 Additions & some redefinitions. SRH
1991-07-04 Corrected 90:0 in *_detect_slit_. SRH
1991-09-20 Additions & some redefinitions. SRH
1991-09-20 Final published version. IUCr
1991-11-12 Add _diffrn_ambient_environment. SRH
1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH
1993-02-23 Apply global_ and 'unknown' -> '?' SRH
1993-03-05 Changes resulting from MM dictionary. SRH
1993-05-20 Changes arising from new DDL commands. SRH
1993-08-05 Additional fine tuning pre-Beijing. SRH
1993-12-22 Introductory sections added to categories. BMcM
1993-12-22 Additional categories from mm work: _audit_author,
_citation, _atom_sites_fract_tran_matrix. BMcM
1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM
1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM
1994-03-01 Add 'atom_site_aniso_ratio'. BMcM
--------------
Removed all mm sections that enumeration items present in core
but not present in mm dictionary.
Fixed errors with missing trailing _'s in some category headers
Also unbalanced ##'s in same place
Removed "End of Example" statement everywhere
Standardized syntax for missing examples
Standardized syntax and style for category _definition data
items. Added a bunch of ending dashed lines where they were missing.
Merged [] and [mm] category explanation sections. Made HIV
example always example 1, moved examples from core (where
they were different from the HIV example) to higher numbers.
Changed data_ to save_ everywhere
Changed _name to _item.name everywhere
Added _item.mandatory_code everywhere
Added save_ everywhere
Moved _description to top of _save frame everywhere
Changed _example to _item_examples.case everywhere
Changed _example_detail to _item_examples.detail everywhere
Changed _description to _item.description.description
everywhere
Removed _list yes everywhere
Removed _list_reference everywhere
Changed _enumeration_range to enumeration_limit.minimum and
enumeration_limit.maximum everywhere
;
0.5.4
1994-11-14
;
Implementation of DDL 2.0.7 dictionary wide - PMDF
Changed _enumeration to _enumeration.code
Changed _enumeration_detail to _enumeration.code_detail
Changed _enumeration_default to _enumeration_default.code
Put .'s in item names (incomplete)
Moved _PDB back to appropriate place in item names in the
_database_remark_PDB_ and _database_rev_PDB_ and
_database_rev_record_PDB_ categories
Changed database_rev_PDB to database_PDB_rev
Changed database_remark_PDB to database_PDB_remark
Changed database_rev_record_PDB to database_PDB_rev_record
Changed category items from item to category
Began getting rid of *_whatever construction in category
and item descriptions
;
0.5.5
1994-11-15
;
Implementation of DDL 2.0.7 dictionary wide - PMDF
Finished putting .'s in itme names
Changed _diffrn_measure_ to _diffrn_measurement.
Changed _diffrn_rad_ to _diffrn_radiation.
Implemented category and id pointers for entity category.
Found all sorts of errors while doing this, and attempted
to fix them consistently. Did not remove child data
Items, even though they don't have to be specified - they
should help keep all of this straight during the transition.
Some silly reformatting to ensure that data values always
have the first alphabetic character in column 33.
More silly reformatting to put each example in an example
loop on a separate line.
;
0.6.1
1994-11-21
;
Changes (JDW):
+ Converted dictionary and dictionary_history categories.
Incorporated core dictionary history list into the new
history list in the revision 0.5.1 where the dictionary
merger is firsted discussed.
;
0.6.2
1994-11-28
;
Changes (PMDF):
+ Made loop_ _item.name data items into separate data items
This involved rewriting the definitions of most of them.
In doing so I continued to eliminate the a.b_* construction.
Added unit type of degrees.
Added unit type of minutes.
Added unit type of electrons.
;
0.6.3
1994-11-30
;
Changes (PMDF):
+ Finished conversion of units data items
Added a number of unit types to the table
Conversation table still need to be fleshed out
Removed _list_mandatory and changed _item_mandatory.code to yes for
those data items
;
0.6.4
1994-12-01
;
Changes (PMDF):
+ Began conversion of _list_link_parent items to appropriate new DDL
relationships
;
0.6.5
1994-12-02
;
Changes (PMDF):
+ Began implementation of new scheme for relationships in the entity
category
All entities will be treated as polymers - non-polymers will have
a number of monomers of 1
All data items in ENTITY_NPOL categories are eliminated
All data items in ENTITY_POLY category are moved to ENTITY
;
0.6.6
1994-12-06
;
Changes (PMDF):
+ Finished conversion of _list_link_parent items to appropriate new DDL
relationships
Filled out category_key.id items in each category
Had to add diffrn_refln.id item, as cannot use h k l in that category
(perfectly valid to measure same reflection more than once).
Used _diffrn_standard_refln.code in that category - this may cause a
problem with old files, as example file did not give this data item
Moved _entity_poly items back to _entity category
Moved _entity_poly.formula_weight to entity.formula_weight
Used _exptl_crystal.id in that category - this may cause a
problem with old files, as example file did not give this data item
Added _exptl_crystal_grow.crystal_id in that category
Added _symmetry_equiv.id in that category - this may cause a
problem with old files, as this is a new data item
;
0.6.7
1994-12-07
;
Changes (PMDF):
+ Created DATABASE_NEW category to solve logical problems with old DATABASE
category. Need to think some more about how old data items are handled.
Added aliases for remaining c91 data items
Changed geom_angle to geom_angle.value (aliased to original name)
Changed geom_torsion to geom_torsion.value (aliased to original name)
Returned ATOM_SITE items taken out during ATOM_SITE_MM transition
;
0.6.8
1994-12-08
;
Changes (PMDF):
+ Created ATOM_SITE_ANISOTROP category to provide for ability to have
anisotropic data is a separate loop, if desired.
Checked and fixed a bunch of style things
Added item_units.code of degrees in data items with degrees in the
description but not in the ddl
Added item_units.code of kelvin in data items with kelvin in the
description but not in the ddl (and added 'in degrees kelvin' to the
description of those with item_units.code of kelvin but no corresponding
phrase in the description)
Added item_units.code of microseconds to _diffrn_radiation.detector_dtime
(added to units list at same time)
Added 'in minutes' to description of _diffrn_refln.elapsed_time
Added 'in kilopascals' to to the description of those with item_units.code
of kilopascals but no corresponding phrase in the description
Added BLOCK category
Added appropriate pointers (in category key, and with a data item
pointing to _data_block.id) in all categories that needed them
;
0.6.9
1994-12-09
;
Changes (PMDF):
+ Added _esd data items where needed
Rationalized descriptions for all of the coordinate data items
;
0.6.10
1994-12-13
;
Changes (PMDF):
+ Established check-list for unfinished tasks and began dealing with them
Added enumeration limits of 0 and 1 and enumeration default of 1.0 to
occupancy data items
Left heavy-atom maximum with an enumeration of ?
Added enumeration default of 1_555 to all _symmetry data items where it was
missing
Changed 'connect type' to 'interaction' in _struct_conn_type data items.
Filled out sub_category ddl items for cartesian coordinates, fractional
coordinates, cartesian coordinates esds, and Miller indices.
;
0.6.11
1994-12-14
;
Changes (PMDF):
+ Fixed R-Kraut reference
Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all
Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs
Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol
Included full formula for this calculation in description
Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal
Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target
Improved wording of all definitions in REFINE_LS_RESTR
Explained sums in _reflns_shell.Rmerge_I_obs and related data items
;
0.6.12
1994-12-15
;
Changes (PMDF):
+ Changed _enumeration_default.code to _item_default.value
Changed _enumeration_default.value to _item_default.value
Changed _enumeration.code to _item_enumeration.value
Changed _enumeration.detail to _item_enumeration.detail
Changed _enumeration.case to _item_enumeration.value
Changed _enumeration_limit.maximum to _item_range.maximum
Changed _enumeration_limit.minimum to _item_range.minimum
Checked that matrix were properly labeled as either rw_rowwise or just
plan rowwise.
Reworded matrix descriptions for consistency.
Got rid of the last of the a.b_* constructions in descriptions
Added cell_length, cell_length_esd, cell_angle and cell_angle_esd
subcategories
Changed special_details to details for core items - original names retained
in aliases
Added atom_site.id
Added mm_atom_site_label subcategory
Commented out _atom_site.label_component until it can be dealt with
properly
Changed 'SIF' to 'data block' in a number of descriptions.
;
0.6.13
1994-12-16
;
Changes (PMDF):
+ Added data item _refln.R_free_status
Added data item _reflns.R_free_details
Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs
Added _refine_ls_shell.number_R_free
Added _refine_ls_shell.number_all
Added _refine_ls_shell.R_factor_R_free
Added _refine_ls_shell.wR_factor_R_free
Tidied up the count and R-factor descriptions in REFINE_LS_SHELL
Added appropriate item_related names to the R-factors in REFINE_LS_SHELL
Changed 'count' to 'number' in several data names
Changed _reflns.number_total to _reflns.number_all
Changed _reflns.number_observed to _reflns.number.obs
Added _refine.ls_R_factor_R_free
Added _refine.ls_wR_factor_R_free
Edited descriptions of the other R-factor data items in the REFINE
category to conform to the style in REFINE_LS_SHELL
Re-alphabetized the things I changed yesterday from special_details to
details - I had forgotten to do that yesterday
;
0.6.14
1994-12-19
;
Changes (PMDF):
+ Changed refine.ls_number_reflns to refine.ls_number_reflns_obs
Added refine.ls_number_reflns_all
Added refine.ls_number_reflns_R_free
Changed _refln.observed_status to refln.status
Expanded enumeration list to include resolution limits and R-free flag
Rewrote definition
Eliminated refln.R_free_status
Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all
Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs
Changed _refine_ls_shell.number_R_free to
_refine_ls_shell.number_reflns_R_free
Added PHASING category
Filled in and reformatted units conversion table
;
0.7.1
1994-12-19
;
Changes (JDW):
+ First pass through SIFLIB checking tools. Corrected syntax errors and
missing parent references.
;
0.7.2
1994-12-20
;
Changes (PMDF):
+ Merged JDW changes with version 0.6.12
Changed _item_type.code of numb to either int or float
Changed _item_description.description to category.description where
appropriate
Fixed a bunch of pure syntax errors
Removed 'refln_scale_group' from list of category groups.
Changed _refln_scale_group_code to _refln.scale_group_code somewhere
Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere
Reformatted CATEGORY_GROUP_LIST items to match style of other
header categories
Ensures that all _category data items obey they rule of first
alphabetic character is column 34 (most didn't before this check)
Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the
rest) data items, and added wording to description that these
items are only there for compliance via the alias (but left in
the one _item_related thing that made the matrix element data item
alternate exclusive to the full matrix data item
Added language about compliance to _atom_sites.cartn_tran_matrix
Added language about compliance to _diffrn_orient_matrix.UB
Added language about compliance to _diffrn_reflns.transf_matrix
Removed matrix element data items for _atom_sites.fract_tran_matrix -
this wasn't in c91 and so doesn't need aliasing
;
0.7.3
1994-12-22
;
Changes (PMDF):
+ Fixed things turned up by JDW checking of 0.7.2
Couple of small typos
Added angstroms_cubed to units list and conversion tables
Added _phasing_MIR_site.atom_type_symbol and added this reference to the
table until _atom_type.symbol
Added _entity_mon_atom.substruct_code
Began adding STRUCT_MON_PROT, but this is not yet complete
;
0.7.4
1995-01-12
;
Changes (PMDF):
+ Finished working on STRUCT_MON_PROT category
Added STRUCT_MON_DETAILS category
Added STRUCT_MON_PROT_CIS category
Added STRUCT_NCS_ENS category
Added STRUCT_NCS_ENS_OPER category
Added STRUCT_NCS_DOM category
Added STRUCT_NCS_DOM_GEN category
Added equations to definitions of _phasing_MIR_der_shell.fom and
_phasing_MIR_shell.fom
Added REFINE_HIST category
;
0.7.5
1995-01-13
;
Changes (PMDF):
+ Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id
part of the category key and by adding the data item
_entity_poly_seq.hetero as a flag
Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer
in referenced data items.
Added _entity_mon_atom.alt_atom_id.
Added COMP_PROG category
Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)
;
0.7.6
1995-01-17
;
Changes (PMDF):
+ Added ENTITY_SRC_NAT category
Added ENTITY_SRC_GEN category
Added ENTITY_NAM_COM category
Added ENTITY_NAM_SYS category
Added _entity.src_method data item
Moved other entity data items to new categories as appropriate
;
0.7.7
1995-01-18
;
Changes (PMDF):
+ Added PHASING_MIR_REFLN category
;
0.7.8
1995-01-25
;
Changes (PMDF):
+ Added _entity_mon.type, _entity_mon.number_atoms_all,
_entity_mon.number_atoms_nh, _entity_mon.one_letter_code
Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd,
_entity_mon_bond.value_dist_esd
Added _entity_mon_atom.type_energy, but since this is intended to be a
pointer to a category (_atom_type_energy) that doesn't exist yet, have
left it commented out
Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and
_entity_mon_chir.volume_flag
Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh
Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh
Added _entity_mon_chir_atom.dev
Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd
Added ENTITY_LINK category
Added ENTITY_LINK_ANGLE category
Added ENTITY_LINK_BOND category
Changes (HB et al.):
+ Added STRUCT_MON_NUCL category
Changes (PMDF):
+ Added label links from STRUCT_MON_NUCL to rest of dictionary
Added label links from STRUCT_MON_PROT as well (forget them initially)
;
0.7.9
1995-01-30
;
Changes (PMDF):
+ Fixed syntax errors unearthed by checking of JW and PDB
;
0.7.10
1995-02-03
;
Changes (PMDF):
+ Removed loop_ construction from loop_ or order one, except not for
category examples and not for parent/child loops
Standardized style of yes/no enumeration lists
Made style of all enumeration lists more standard (still not happy here)
Standardized style of examples
Standardized style of references in definitions
Began standardizing style of equations in definitions
;
0.7.11
1995-02-07
;
Changes (PMDF):
+ Finished standardizing style of equations in definitions
Moved ITEM_TYPE_LIST to bottom of dictionary
Moved ITEM_UNITS_LIST to bottom of dictionary
Moved ITEM_STRUCTURE_LIST to bottom of dictionary
Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up
to the top with version 1.0.0)
Rewrote dictionary header comments to reflect this dictionary
;
0.7.12
1995-02-09
;
Changes (JDW):
+ Changed _atom_site.label_res_id to _atom_site.label_comp_id which is
a child of _chem_comp.id.
+ Changed all children items named label_res_id to label_comp_id
+ Changed descriptions of many label_comp_id to reference correct
parent item. (_atom_site.label_comp_id rather than comp_comp.id).
+ Changed ENTITY_MON to CHEM_COMP and removed polymer component specific
terminology.
+ Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific
terminology.
+ Added data type for yyyy-mm-dd and applied this where appropriate.
+ Added chem_comp_group and chem_link_group to the category group list.
+ Added '_' prefix to all data item save frame names.
;
0.7.13
1995-04-20
;
Changes (PMDF):
+ Changed all matrices back to element by element representation.
+ Reworded definitions of B and U matrices to clarify alternate exclusive
relationship
+ Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in
data values.
+ Changed 'CIF' to 'data bock' where appropriate.
+ Made changes according to notes from last Rutgers meeting. Mostly this is
clearer wording of definitions.
Made formal Ref: for scattering factors.
Changed atom_site.description to atom_site.details
Expanded definitions for the components of the atom site label.
Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories.
Changed _atom_type.analytical_mass_% to
_atom_type.analytical_mass_percent
Expanded definition of AUDIT category
Added separate esd data items to examples in CELL category
Added real formula in definition of _cell.volume
Moved disclaimer to the top in CHEMICAL categories
Changed enumeration to example in _chem_comp.one_letter_code
Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma
and adjusted definition to style of other esd definitions. Added type
condition esd to _phasing_MIR_refln.F_meas
Changed refln.observed_status to refln.status in example
Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to
style of other esd definitions. Added type condition esd to
_refln.F_meas
;
0.7.14
1995-05-03
;
Changes (PMDF):
+ Fixed definitions of _phasing_MIR_refln.index_k and
_phasing_MIR_refln.index_l
;
0.7.15
1995-05-18
;
Changes (PMDF):
+ Added DDL linking data names that are value to the data names that are
esds of those values
Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd
to _geom_bond.dist_esd
Changed _geom_contact.distance to _geom_contact.dist and
_geom_contact.distance_esd to _geom_contact.dist_esd
Changed _cell_measurement.temperature to _cell_measurement.temp and
_cell_measurement.temperature_esd to _cell_measurement.temp_esd
Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and
_diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd
;
0.7.16
1995-05-18
;
Changes (PMDF):
+ Added _item.name DDL to those data items that didn't have it
Wrote program to check that the added names were all correct
Fixed problems that turned up (including one missing . in
_diffrn_radiation_detector_details
;
0.7.17
1995-05-22
;
Changes (PMDF):
+ Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma
and adjusted appropriate _item.related DDL
Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above
Added _phasing_MIR_refln.F_calc_au and adjusted as above
Added _refln.F_calc_au and adjusted as above
Added _refln.A_calc_au and adjusted as above
Added _refln.B_calc_au and adjusted as above
Added _refln.A_meas_au and adjusted as above
Added _refln.B_meas_au and adjusted as above
Changed _item_related.function_code from 'replace' to
'alternate_exclusive' in database_2 data items
Added _item_related DDL to appropriate _database data items
;
0.7.18
1995-07-20
;
Changes (JDW):
+ Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen.
+ Changed category block to entry.
+ Added _dictionary.datablock_id
+ Replace publ_group and journal_group with category group named iucr_group
+ Added category group named pdb_group
+ Removed all the _atom_site.label references and repointed any
references to this item to _atom_site.id.
+ Added optional atom identifiers to all of the GEOM categories.
+ Added translation vector to transformations in ATOM_SITES
+ Created subcategories for matrices and vectors
+ Moved _struct.keywords to a new category STRUCT_KEYWORDS
+ Added pointer to exptl_crystal.id as part of key in
category EXPTL_CRYSTAL_GROW_COMP.
+ Restructured DATABASE_PDB_REMARK category
+ Changed alternate_exclusive to replaces and replacedby in
DATABASE and DATABASE_2
+ Restructured examples in _chem_comp.one_letter_code ...
+ Added data item _chem_comp.three_letter_code
+ Made atom_site.label_alt_id and its children an optional item
+ Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_*
and _atom_sites.cartn_tran_* _atom_site.cartn_transf_*
+ Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id
+ Added all of the GEOM category atom label items to their appropriate
parent data items.
+ 'arbitrary' added to list of item_units_list.code's
+ Fixed conflicting mandatory codes...
;
0.7.19
1995-07-23
;
Changes (JDW & PMDF):
+ Minor corrections in sheet example and version update.
+ Removed illegal characters from data item names.
Changed any "/" in data item names to "_over_".
;
0.7.20
1995-08-02
;
Changes (PMDF):
+ Enforced 80 character per line limit throughout.
+ Realphabetized _geom_angle.value and _geom_angle.value_esd.
+ Realphabetized _geom_torsion.value and _geom_torsion.value_esd.
+ Removed trailing blanks.
+ Fixed a couple of problems with missing terminal '.
;
0.7.21
1995-08-08
;
Changes (PMDF):
+ Added _citation_author.ordinal and updated examples to reflect this
addition.
+ Changed _item.mandatory_code for _citation_author.name to 'yes'.
+ First pass at checking the dictionary for spelling - lots of little
changes in lots of places.
+ Removed many occurrences of 'with with' in definitions.
;
0.7.22
1995-08-09
;
Changes (PMDF):
+ Added definitions for _chem_link_angle.link_id and
_chem_link_bond.link_id
+ Straighted out spacing inconsistencies with _item.mandatory_code
+ Another quick pass at spell checking
;
0.7.23
1995-08-10
;
Changes (PMDF):
+ Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id
in _atom_site.label_seq_id tree
+ Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree
+ Removed alias in definitionof _refln.A_meas_au
+ Removed _item.category_id from
_chem_link.type_comp_1
_chem_link.type_comp_2
_phasing_mad_clust.expt_id
_phasing_mad_set.clust_id
_phasing_mad_set.expt_id
_phasing_mad_set.set_id
_phasing_mad_ratio.expt_id
_phasing_mad_ratio.clust_id
_phasing_mad_ratio.wavelength_1
_phasing_mad_ratio.wavelength_2
+ Removed _item_type.code from most of the above (it wasn't there in all
of them).
+ Added _item.mandatory_code to _phasing_mir_der.der_set_id
+ Corrected _item.name for _phasing_mad_ratio.wavelength_2
;
0.7.24
1995-08-21
;
Changes (PMDF):
+ Corrected category.id for data items in the DIFFRN_STANDARDS category
+ Corrected category.id for data items in the PHASING_MAD_EXPT category
+ Corrected category.id for selected data items in the PHASING_SET
category
+ Corrected alias for _atom_site.thermal_displace_type
+ Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id
+ Introduced alias of _atom_site_aniso_type_symbol for
_atom_site_anisotrop.type_symbol
;
0.7.25
1995-08-31
;
Changes (PMDF):
+ Eliminated duplicate line in _entry_id parent/child table
+ Changed the three occurrences of _item_type.code text to char
_atom_sites_alt.details
_atom_sites_alt_ens.details
_database_PDB_remark.text
+ Fixed Klyne and Prelog reference in GEOM_TORSION category description
+ Added data item _chem_comp_chir.atom_config
+ Added hyphen in non-crystallographic in definition sof
_struct_ncs_ens.point_group
+ Changed Data Base to Database when referring to the CSD
+ Fixed four occurrances of 'the the' in definitions
+ Added _item_range.maximum and _item_range.minimum DDL items to
_refine.ls_abs_structure_Flack and removed discussion of limits from
the definition.
+ Changed two occurances of 'will be' to 'are' in the definition of
_entity.type.
+ Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type.
+ Changes ATOM to HETATM for APS coordinates in Example 1 for the
ATOM_SITE category
+ Corrected _item.category_id for _struct_mon_details.prot_cis.
+ Corrected _item.category_id for _refine_hist.details.
+ Rewrote header comments to emphasize use of the mmCIF listserver as the
forum for the dictionary review process.
;
0.7.26
1995-09-25
;
Changes (PMDF):
+ Put single quotes around 5HVP in those examples where they were missing.
+ Fixed registration of '5VHP' in examples.
+ Fixed typos in definition of _diffrn_measurement.device_specific.
+ Added _item.name loop and parent-child tree to _chem_comp.type
+ Fixed _item.name for _phasing_mir_der.der_set_id
+ Fixed _item.name for _phasing_mir_der.native_set_id
+ Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child
tree of _phasing_set.id
+ Fixed two misspellings of reference (refence).
;
0.7.27
1995-09-27
;
Changes (JDW & SH):
+ Added _item_aliases.dictionary and _item_aliases.version to all
alias items.
+ Added several missing aliases from cifdic.C94.
+ Added a few missing data type codes in chem_link_*
+ Modified all _item_range items to reflect the correction in
DDL 2.1.1. Checked all of the boundary conditions on ranges.
+ Made corrections in virtually all of the regular expressions.
+ Added data types 'ucode' and 'uchar'. These are case insensitive
character types for words and single line strings, respectively.
The regular expressions for these items will match characters
of upper and lower case but the primitive type is uchar so
all comparisons are performed in upper case. This avoids
problems with case, where case is really not important.
+ Reviewed all items with character data types and made the following
changes (hopefully uniformly):
- Data items with single word enumerates were set to type 'ucode'.
- Data items with multi word enumerates were set to type 'uchar'.
- Any item which could potentially exceed 80 characters was
set to type text.
- Items which are restricted to single words were set to type 'code'.
- Items which are short strings which may not span lines were
set to type 'char'.
+ Moved aliases for anisotropic temperature factors from category
ATOM_SITE to ATOM_SITE_ANISOTROP
+ Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX
matrices/vectors.
+ Modified the defintions of data types 'char1' and 'char3' to
permit leading '+' to indicate a modification.
+ Checked dictionary with SIFLIB and returned to Paula ...
;
0.7.28
1995-10-06
;
Changes (PMDF):
+ Removed loop from category example for DATABASE_2
+ Fixed data names in category example for STRUCT_KEYWORDS
+ Rewrote enumeration list for _struct_conf_type.id
+ Removed references to chemical_formula.appendix and replaced them with
reference to the CHEMICAL_FORMULA category description
+ Added data items _chem_comp.formula and _chem_comp.formula_weight
+ Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1
+ Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2
+ Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3
+ Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1
+ Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2
+ Realphabetized to accomodation the above changes
+ Added CHEM_LINK_CHIR category
+ Added CHEM_LINK_CHIR_ATOM category
+ Added CHEM_LINK_PLANE category
+ Added CHEM_LINK_PLANE_ATOM category
+ Added CHEM_LINK_TOR category
+ Added CHEM_LINK_TOR_VALUE category
+ Added entries to parent/child table for _chem_link.id for reflect the
addition of the new categories.
+ Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and
CHEM_LINK_ANGLE
+ Realphabetized categories in PHASING_MAD section
Changes (JDW):
+ Added _item_type.code's for _chem_link_chir*.atom_id and
_chem_link_tor.atom_id_*.
;
save__atom_site.aniso_B[1][1].
_item_description.description
;
The [1][1] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[1][1]_esd'
'associated_esd'
'_atom_site.aniso_U[1][1]'
'conversion_constant'
'_atom_site_anisotrop.U[1][1]'
'conversion_constant'
'_atom_site.aniso_U[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][1]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[1][1]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][1]. ; _item.name '_atom_site.aniso_B[1][1]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][1]' 'associated_value' '_atom_site.aniso_U[1][1]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][1]_esd' 'conversion_constant' '_atom_site.aniso_U[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][1]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_B[1][2].
_item_description.description
;
The [1][2] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[1][2]_esd'
'associated_esd'
'_atom_site.aniso_U[1][2]'
'conversion_constant'
'_atom_site_anisotrop.U[1][2]'
'conversion_constant'
'_atom_site.aniso_U[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[1][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][2]. ; _item.name '_atom_site.aniso_B[1][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][2]' 'associated_value' '_atom_site.aniso_U[1][2]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][2]_esd' 'conversion_constant' '_atom_site.aniso_U[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_B[1][3].
_item_description.description
;
The [1][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[1][3]_esd'
'associated_esd'
'_atom_site.aniso_U[1][3]'
'conversion_constant'
'_atom_site_anisotrop.U[1][3]'
'conversion_constant'
'_atom_site.aniso_U[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[1][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][3]. ; _item.name '_atom_site.aniso_B[1][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][3]' 'associated_value' '_atom_site.aniso_U[1][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][3]_esd' 'conversion_constant' '_atom_site.aniso_U[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_B[2][2].
_item_description.description
;
The [2][2] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[2][2]_esd'
'associated_esd'
'_atom_site.aniso_U[2][2]'
'conversion_constant'
'_atom_site_anisotrop.U[2][2]'
'conversion_constant'
'_atom_site.aniso_U[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][2]'
'alternate_exclusive'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[2][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[2][2]. ; _item.name '_atom_site.aniso_B[2][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][2]' 'associated_value' '_atom_site.aniso_U[2][2]_esd' 'conversion_constant' '_atom_site_anisotrop.U[2][2]_esd' 'conversion_constant' '_atom_site.aniso_U[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_B[2][3].
_item_description.description
;
The [2][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[2][3]_esd'
'associated_esd'
'_atom_site.aniso_U[2][3]'
'conversion_constant'
'_atom_site_anisotrop.U[2][3]'
'conversion_constant'
'_atom_site.aniso_U[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[2][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[2][3]. ; _item.name '_atom_site.aniso_B[2][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][3]' 'associated_value' '_atom_site.aniso_U[2][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[2][3]_esd' 'conversion_constant' '_atom_site.aniso_U[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_B[3][3].
_item_description.description
;
The [3][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_B[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_B[3][3]_esd'
'associated_esd'
'_atom_site.aniso_U[3][3]'
'conversion_constant'
'_atom_site_anisotrop.U[3][3]'
'conversion_constant'
'_atom_site.aniso_U[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[3][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_B[3][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_B[3][3]. ; _item.name '_atom_site.aniso_B[3][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[3][3]' 'associated_value' '_atom_site.aniso_U[3][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[3][3]_esd' 'conversion_constant' '_atom_site.aniso_U[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[3][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
_item_description.description
;
Ratio of the maximum to minimum principal axes of
displacement (thermal) ellipsoids.
;
_item.name '_atom_site.aniso_ratio'
_item.category_id _item.category_id
_item.mandatory_code no
_item_related.related_name '_atom_site_anisotrop.ratio'
_item_related.function_code 'alternate_exclusive'
loop_
_item_range.maximum
_item_range.minimum
.
1.0
1.0
1.0
_item_type.code float
save__atom_site.aniso_U[1][1].
_item_description.description
;
The [1][1] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[1][1]_esd'
'associated_esd'
'_atom_site.aniso_B[1][1]'
'conversion_constant'
'_atom_site_anisotrop.B[1][1]'
'conversion_constant'
'_atom_site.aniso_B[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][1]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[1][1]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][1]. ; _item.name '_atom_site.aniso_U[1][1]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][1]' 'associated_value' '_atom_site.aniso_B[1][1]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][1]_esd' 'conversion_constant' '_atom_site.aniso_B[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][1]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_U[1][2].
_item_description.description
;
The [1][2] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[1][2]_esd'
'associated_esd'
'_atom_site.aniso_B[1][2]'
'conversion_constant'
'_atom_site_anisotrop.B[1][2]'
'conversion_constant'
'_atom_site.aniso_B[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][2]'
'alternate_exclusive'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[1][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][2]. ; _item.name '_atom_site.aniso_U[1][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][2]' 'associated_value' '_atom_site.aniso_B[1][2]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][2]_esd' 'conversion_constant' '_atom_site.aniso_B[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_U[1][3].
_item_description.description
;
The [1][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[1][3]_esd'
'associated_esd'
'_atom_site.aniso_B[1][3]'
'conversion_constant'
'_atom_site_anisotrop.B[1][3]'
'conversion_constant'
'_atom_site.aniso_B[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[1][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][3]. ; _item.name '_atom_site.aniso_U[1][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][3]' 'associated_value' '_atom_site.aniso_B[1][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][3]_esd' 'conversion_constant' '_atom_site.aniso_B[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_U[2][2].
_item_description.description
;
The [2][2] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[2][2]_esd'
'associated_esd'
'_atom_site.aniso_B[2][2]'
'conversion_constant'
'_atom_site_anisotrop.B[2][2]'
'conversion_constant'
'_atom_site.aniso_B[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[2][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[2][2]. ; _item.name '_atom_site.aniso_U[2][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][2]' 'associated_value' '_atom_site.aniso_B[2][2]_esd' 'conversion_constant' '_atom_site_anisotrop.B[2][2]_esd' 'conversion_constant' '_atom_site.aniso_B[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_U[2][3].
_item_description.description
;
The [2][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[2][3]_esd'
'associated_esd'
'_atom_site.aniso_B[2][3]'
'conversion_constant'
'_atom_site_anisotrop.B[2][3]'
'conversion_constant'
'_atom_site.aniso_B[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[2][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[2][3]. ; _item.name '_atom_site.aniso_U[2][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][3]' 'associated_value' '_atom_site.aniso_B[2][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[2][3]_esd' 'conversion_constant' '_atom_site.aniso_B[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.aniso_U[3][3].
_item_description.description
;
The [3][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site.aniso_U[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.aniso_U[3][3]_esd'
'associated_esd'
'_atom_site.aniso_B[3][3]'
'conversion_constant'
'_atom_site_anisotrop.B[3][3]'
'conversion_constant'
'_atom_site.aniso_B[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[3][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.aniso_U[3][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site.aniso_U[3][3]. ; _item.name '_atom_site.aniso_U[3][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[3][3]' 'associated_value' '_atom_site.aniso_B[3][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[3][3]_esd' 'conversion_constant' '_atom_site.aniso_B[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[3][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.attached_hydrogens.
_item_description.description
;
The number of hydrogen atoms attached to the atom at this site
excluding any H atoms for which coordinates (measured or
calculated) are given.
;
_item.name '_atom_site.attached_hydrogens'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_attached_hydrogens'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value 0
loop_
_item_range.maximum
_item_range.minimum
4
4
4
0
0
0
_item_type.code int
loop_
_item_examples.case
_item_examples.detail
2
'water oxygen'
1
'hydroxyl oxygen'
4
'ammonium nitrogen'
save__atom_site.B_iso_or_equiv.
_item_description.description
;
Isotropic temperature factor parameter, or equivalent isotropic
temperature factor, B(equiv), calculated from anisotropic
temperature factor parameters.
B(equiv) = (1/3) sumi { sumj (Bij a*i a*j Ai.Aj) }
A = the real space cell lengths
a* = the reciprocal space cell lengths
Bij = 8 pi^2^ Uij
Ref: Fischer, R X and Tillmanns, E (1988). Acta Cryst. C44,
775-776.
;
_item.name '_atom_site.B_iso_or_equiv'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_B_iso_or_equiv'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.B_iso_or_equiv_esd'
'associated_esd'
'_atom_site.U_iso_or_equiv'
'conversion_constant'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.B_iso_or_equiv_esd.
_item_description.description ; The estimated standard deviation of _atom_site.B_iso_or_equiv. ; _item.name '_atom_site.B_iso_or_equiv_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_iso_or_equiv' 'associated_value' '_atom_site.U_iso_or_equiv_esd' 'conversion_constant' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.calc_attached_atom.
_item_description.description
;
The _atom_site.id of the atom site to which the 'geometry-
calculated' atom site is attached.
;
_item.name '_atom_site.calc_attached_atom'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_calc_attached_atom'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
_item_description.description
;
A standard code to signal if the site data has been determined
by diffraction data or calculated from the geometry of
surrounding sites, or has been assigned dummy coordinates. The
abbreviation 'c' may be used in place of 'calc'.
;
_item.name '_atom_site.calc_flag'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_calc_flag'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value d
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
d
'determined from diffraction measurements'
calc
'calculated from molecular geometry'
c
'abbreviation for "calc"'
dum
'dummy site with meaningless coordinates'
_item_description.description
;
The x coordinate of the atom site position specified as
orthogonal Angstroms. The orthogonal Cartesian axes are related
to the cell axes as specified by the description given in
_atom_sites.cartn_transform_axes.
;
_item.name '_atom_site.cartn_x'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
_item_aliases.alias_name '_atom_site_cartn_x'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.cartn_y'
'_atom_site.cartn_z'
_item_related.related_name '_atom_site.cartn_x_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _atom_site.cartn_x. ; _item.name '_atom_site.cartn_x_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cartesian_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.cartn_y_esd' '_atom_site.cartn_z_esd' _item_related.related_name '_atom_site.cartn_x' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description
;
The y coordinate of the atom site position specified as
orthogonal Angstroms. The orthogonal Cartesian axes are related
to the cell axes as specified by the description given in
_atom_sites.cartn_transform_axes.
;
_item.name '_atom_site.cartn_y'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
_item_aliases.alias_name '_atom_site_cartn_y'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.cartn_x'
'_atom_site.cartn_z'
_item_related.related_name '_atom_site.cartn_y_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _atom_site.cartn_y. ; _item.name '_atom_site.cartn_y_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cartesian_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.cartn_x_esd' '_atom_site.cartn_z_esd' _item_related.related_name '_atom_site.cartn_y' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description
;
The z coordinate of the atom site position specified as
orthogonal Angstroms. The orthogonal Cartesian axes are related
to the cell axes as specified by the description given in
_atom_sites.cartn_transform_axes.
;
_item.name '_atom_site.cartn_z'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
_item_aliases.alias_name '_atom_site_cartn_z'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.cartn_x'
'_atom_site.cartn_y'
_item_related.related_name '_atom_site.cartn_z_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _atom_site.cartn_z. ; _item.name '_atom_site.cartn_z_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cartesian_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.cartn_x_esd' '_atom_site.cartn_y_esd' _item_related.related_name '_atom_site.cartn_z' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description
;
A description of the constraints applied to parameters at this
site during refinement. See also _atom_site.refinement_flags
and _refine_ls_number_constraints.
;
_item.name '_atom_site.constraints'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_constraints'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
_item_examples.case 'pop=1.0-pop(Zn3)'
_item_description.description
;
A description of special aspects of this site. See also
_atom_site.refinement_flags.
;
_item.name '_atom_site.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_description'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'Ag/Si disordered'
save__atom_site.disorder_group.
_item_description.description
;
A code to link disordered atom sites of a group that exist
simultaneously in the crystal structure.
*** This data item would not in general be used in a
macromolecular data block. ***
;
_item.name '_atom_site.disorder_group'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_disorder_group'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value '.'
_item_type.code char
_item_examples.case 'A'
_item_description.description
;
The x coordinate of the atom site position specified as a
fraction of _cell.length_a.
;
_item.name '_atom_site.fract_x'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'fractional_coordinate'
_item_aliases.alias_name '_atom_site_fract_x'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.fract_y'
'_atom_site.fract_z'
_item_related.related_name '_atom_site.fract_x_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_description.description ; The estimated standard deviation of _atom_site.fract_x. ; _item.name '_atom_site.fract_x_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'fractional_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_y_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_x' _item_related.function_code 'associated_value' _item_type.code float
_item_description.description
;
The y coordinate of the atom site position specified as a
fraction of _cell.length_b.
;
_item.name '_atom_site.fract_y'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'fractional_coordinate'
_item_aliases.alias_name '_atom_site_fract_y'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.fract_x'
'_atom_site.fract_z'
_item_related.related_name '_atom_site.fract_y_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_description.description ; The estimated standard deviation of _atom_site.fract_y. ; _item.name '_atom_site.fract_y_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'fractional_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_y' _item_related.function_code 'associated_value' _item_type.code float
_item_description.description
;
The z coordinate of the atom site position specified as a
fraction of _cell.length_c.
;
_item.name '_atom_site.fract_z'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'fractional_coordinate'
_item_aliases.alias_name '_atom_site_fract_z'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_site.fract_x'
'_atom_site.fract_y'
_item_related.related_name '_atom_site.fract_z_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_description.description ; The estimated standard deviation of _atom_site.fract_z. ; _item.name '_atom_site.fract_z_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'fractional_coordinate_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_y_esd' _item_related.related_name '_atom_site.fract_z' _item_related.function_code 'associated_value' _item_type.code float
_item_description.description
;
The group of atoms to which the _atom_site. belongs. This
data item is provided for compatibility with the original Protein
Data Bank format, and only for that purpose.
;
_item.name '_atom_site.group_PDB'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
loop_
_item_enumeration.value
ATOM
HETATM
_item_description.description
;
The value of _atom_site.id must uniquely identify a record in the
ATOM_SITE list.
Note that this item need not be a number; it can be any unique
identifier.
This data item was introduced to facilitate compatibility between
small molecule and macromolecular files. In the small molecule
files, _atom_site_label is the identifier for the atom. In the
macromolecular files, the atom identifier is the aggregate of
_atom_site.label_alt_id, _atom_site.label_asym_id,
_atom_site.label_atom_id, _atom_site.label_comp_id and
atom_site.label_seq_id. For the two types of files to be
compatible, a formal identifier for the category had to be
introduced that was independent of the different modes of
identifying atoms. For compatibility with older files,
_atom_site_label is aliased to _atom_site.id.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_site.id'
atom_site
yes
'_atom_site_anisotrop.id'
atom_site_anisotrop
yes
'_geom_angle.atom_site_id_1'
geom_angle
yes
'_geom_angle.atom_site_id_2'
geom_angle
yes
'_geom_angle.atom_site_id_3'
geom_angle
yes
'_geom_bond.atom_site_id_1'
geom_bond
yes
'_geom_bond.atom_site_id_2'
geom_bond
yes
'_geom_contact.atom_site_id_1'
geom_contact
yes
'_geom_contact.atom_site_id_2'
geom_contact
yes
'_geom_torsion.atom_site_id_1'
geom_torsion
yes
'_geom_torsion.atom_site_id_2'
geom_torsion
yes
'_geom_torsion.atom_site_id_3'
geom_torsion
yes
'_geom_torsion.atom_site_id_4'
geom_torsion
yes
_item_aliases.alias_name '_atom_site_label'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site_anisotrop.id'
'_atom_site.id'
'_geom_angle.atom_site_id_1'
'_atom_site.id'
'_geom_angle.atom_site_id_2'
'_atom_site.id'
'_geom_angle.atom_site_id_3'
'_atom_site.id'
'_geom_bond.atom_site_id_1'
'_atom_site.id'
'_geom_bond.atom_site_id_2'
'_atom_site.id'
'_geom_contact.atom_site_id_1'
'_atom_site.id'
'_geom_contact.atom_site_id_2'
'_atom_site.id'
'_geom_torsion.atom_site_id_1'
'_atom_site.id'
'_geom_torsion.atom_site_id_2'
'_atom_site.id'
'_geom_torsion.atom_site_id_3'
'_atom_site.id'
'_geom_torsion.atom_site_id_4'
'_atom_site.id'
_item_type.code code
loop_
_item_examples.case
'5'
'C12'
'Ca3g28'
'Fe3+17'
'H*251'
'boron2a'
'C_a_phe_83_a_0'
'Zn_Zn_301_A_0'
_item_description.description
;
A component of the macromolecular identifier for this atom site.
Note that this is not necessarily a number, that the values do
not have to be positive, and that the value does not have to
correspond to the value of _atom_site.entity_seq_num. The value
of _atom_site.entity_seq_num is required to be a sequential list
of positive integers.
The author may assign values to _atom_site.label_seq_id in any
way they choose. For instance, the values may be used to relate
this structure to a numbering scheme in a homologous structure,
including sequence gaps or insertion codes. Alternatively, a
scheme may to used for a truncated polymer that maintains the
numbering scheme of the full length polymer. In all cases, the
scheme used here must match the scheme used in the publication
that describes the structure.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_site.label_seq_id'
atom_site
no
'_geom_angle.atom_site_label_seq_id_1'
geom_angle
no
'_geom_angle.atom_site_label_seq_id_2'
geom_angle
no
'_geom_angle.atom_site_label_seq_id_3'
geom_angle
no
'_geom_bond.atom_site_label_seq_id_1'
geom_bond
no
'_geom_bond.atom_site_label_seq_id_2'
geom_bond
no
'_geom_contact.atom_site_label_seq_id_1'
geom_contact
no
'_geom_contact.atom_site_label_seq_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_seq_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_seq_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_seq_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_seq_id_4'
geom_torsion
no
'_struct_conf.beg_label_seq_id'
struct_conf
yes
'_struct_conf.end_label_seq_id'
struct_conf
yes
'_struct_conn.ptnr1_label_seq_id'
struct_conn
yes
'_struct_conn.ptnr2_label_seq_id'
struct_conn
yes
'_struct_mon_nucl.label_seq_id'
struct_mon_nucl
yes
'_struct_mon_prot.label_seq_id'
struct_mon_prot
yes
'_struct_mon_prot_cis.label_seq_id'
struct_mon_prot_cis
yes
'_struct_ncs_dom_gen.beg_label_seq_id'
struct_ncs_dom_gen
yes
'_struct_ncs_dom_gen.end_label_seq_id'
struct_ncs_dom_gen
yes
'_struct_sheet_hbond.range_1_beg_label_seq_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_seq_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_seq_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_seq_id'
struct_sheet_hbond
yes
'_struct_sheet_range.beg_label_seq_id'
struct_sheet_range
yes
'_struct_sheet_range.end_label_seq_id'
struct_sheet_range
yes
'_struct_site_gen.label_seq_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_geom_angle.atom_site_label_seq_id_1'
'_atom_site.label_seq_id'
'_geom_angle.atom_site_label_seq_id_2'
'_atom_site.label_seq_id'
'_geom_angle.atom_site_label_seq_id_3'
'_atom_site.label_seq_id'
'_geom_bond.atom_site_label_seq_id_1'
'_atom_site.label_seq_id'
'_geom_bond.atom_site_label_seq_id_2'
'_atom_site.label_seq_id'
'_geom_contact.atom_site_label_seq_id_1'
'_atom_site.label_seq_id'
'_geom_contact.atom_site_label_seq_id_2'
'_atom_site.label_seq_id'
'_geom_torsion.atom_site_label_seq_id_1'
'_atom_site.label_seq_id'
'_geom_torsion.atom_site_label_seq_id_2'
'_atom_site.label_seq_id'
'_geom_torsion.atom_site_label_seq_id_3'
'_atom_site.label_seq_id'
'_geom_torsion.atom_site_label_seq_id_4'
'_atom_site.label_seq_id'
'_struct_conf.beg_label_seq_id'
'_atom_site.label_seq_id'
'_struct_conf.end_label_seq_id'
'_atom_site.label_seq_id'
'_struct_conn.ptnr1_label_seq_id'
'_atom_site.label_seq_id'
'_struct_conn.ptnr2_label_seq_id'
'_atom_site.label_seq_id'
'_struct_mon_nucl.label_seq_id'
'_atom_site.label_seq_id'
'_struct_mon_prot.label_seq_id'
'_atom_site.label_seq_id'
'_struct_mon_prot_cis.label_seq_id'
'_atom_site.label_seq_id'
'_struct_ncs_dom_gen.beg_label_seq_id'
'_atom_site.label_seq_id'
'_struct_ncs_dom_gen.end_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_hbond.range_1_beg_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_hbond.range_1_end_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_hbond.range_2_beg_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_hbond.range_2_end_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_range.beg_label_seq_id'
'_atom_site.label_seq_id'
'_struct_sheet_range.end_label_seq_id'
'_atom_site.label_seq_id'
'_struct_site_gen.label_seq_id'
'_atom_site.label_seq_id'
_item_sub_category.id 'mm_atom_site_label'
_item_type.code char
_item_description.description
;
The fraction of the atom type present at this site.
The sum of the occupancies of all the atom types at this site
may not significantly exceed 1.0 unless it is a dummy site.
;
_item.name '_atom_site.occupancy'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_occupancy'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value 1.0
loop_
_item_range.maximum
_item_range.minimum
1.0
1.0
1.0
0.0
0.0
0.0
_item_related.related_name '_atom_site.occupancy_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
save__atom_site.occupancy_esd.
_item_description.description ; The estimated standard deviation of _atom_site.occupancy. ; _item.name '_atom_site.occupancy_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_atom_site.occupancy' _item_related.function_code 'associated_value' _item_type.code float
save__atom_site.refinement_flags.
_item_description.description
;
A concatenated series of single-letter codes which indicate the
refinement restraints or constraints applied to this site.
;
_item.name '_atom_site.refinement_flags'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_refinement_flags'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
.
'no refinement constraints'
S
'special position constraint on site'
G
'rigid group refinement of site'
R
'riding atom site attached to non-riding atom'
D
'distance or angle restraint on site'
T
'thermal displacement constraints'
U
'Uiso or Uij restraint (rigid bond)'
P
'partial occupancy constraint'
_item_description.description
;
A description of restraints applied to specific parameters at
this site during refinement. See also
_atom_site.refinement_flags and _refine.ls_number_restraints.
;
_item.name '_atom_site.restraints'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_restraints'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'restrained to planar ring'
save__atom_site.symmetry_multiplicity.
_item_description.description
;
The multiplicity of a site due to the space-group symmetry as is
given in International Tables for Crystallography, Vol. A (1987).
;
_item.name '_atom_site.symmetry_multiplicity'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_symmetry_multiplicity'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
192
192
192
1
1
1
_item_type.code int
save__atom_site.thermal_displace_type.
_item_description.description
;
A standard code used to describe the type of atomic displacement
parameters used for the site.
;
_item.name '_atom_site.thermal_displace_type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_thermal_displace_type'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
Uani
'anisotropic Uij'
Uiso
'isotropic U'
Uovl
'overall U'
Umpe
'multipole expansion U'
Bani
'anisotropic Bij'
Biso
'isotropic B'
Bovl
'overall B'
save__atom_site.U_iso_or_equiv.
_item_description.description
;
Isotropic atomic displacement parameter, or equivalent isotropic
atomic displacement parameter, U(equiv), calculated from
anisotropic atomic displacement parameters.
U(equiv) = (1/3) sumi { sumj (Uij a*i a*j Ai.Aj) }
A = the real space cell lengths
a* = the reciprocal space cell lengths
Ref: Fischer, R X and Tillmanns, E (1988). Acta Cryst. C44,
775-776.
;
_item.name '_atom_site.U_iso_or_equiv'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_U_iso_or_equiv'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
10.0
10.0
10.0
0.0
0.0
0.0
loop_
_item_related.related_name
_item_related.function_code
'_atom_site.U_iso_or_equiv_esd'
'associated_esd'
'_atom_site.B_iso_or_equiv'
'conversion_constant'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site.U_iso_or_equiv_esd.
_item_description.description ; The estimated standard deviation of _atom_site.U_iso_or_equiv. ; _item.name '_atom_site.U_iso_or_equiv_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_iso_or_equiv' 'associated_value' '_atom_site.B_iso_or_equiv_esd' 'conversion_constant' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site.Wyckoff_symbol.
_item_description.description
;
The Wyckoff symbol (letter) as listed in the space-group section
of International Tables for Crystallography, Vol. A (1987).
;
_item.name '_atom_site.Wyckoff_symbol'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_Wyckoff_symbol'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
save__atom_site_anisotrop.B[1][1].
_item_description.description
;
The [1][1] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_B_11'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[1][1]_esd'
'associated_esd'
'_atom_site.aniso_U[1][1]'
'conversion_constant'
'_atom_site_anisotrop.U[1][1]'
'conversion_constant'
'_atom_site.aniso_B[1][1]'
'alternate_exclusive'
'_atom_site.aniso_U[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][1]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[1][1]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][1]. ; _item.name '_atom_site_anisotrop.B[1][1]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][1]' 'associated_value' '_atom_site.aniso_U[1][1]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][1]_esd' 'conversion_constant' '_atom_site.aniso_B[1][1]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][1]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[1][2].
_item_description.description
;
The [1][2] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_B_12'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[1][2]_esd'
'associated_esd'
'_atom_site.aniso_U[1][2]'
'conversion_constant'
'_atom_site_anisotrop.U[1][2]'
'conversion_constant'
'_atom_site.aniso_B[1][2]'
'alternate_exclusive'
'_atom_site.aniso_U[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[1][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][2]. ; _item.name '_atom_site_anisotrop.B[1][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][2]' 'associated_value' '_atom_site.aniso_U[1][2]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][2]_esd' 'conversion_constant' '_atom_site.aniso_B[1][2]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[1][3].
_item_description.description
;
The [1][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_B_13'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[1][3]_esd'
'associated_esd'
'_atom_site.aniso_U[1][3]'
'conversion_constant'
'_atom_site_anisotrop.U[1][3]'
'conversion_constant'
'_atom_site.aniso_B[1][3]'
'alternate_exclusive'
'_atom_site.aniso_U[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[1][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[1][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][3]. ; _item.name '_atom_site_anisotrop.B[1][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][3]' 'associated_value' '_atom_site.aniso_U[1][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[1][3]_esd' 'conversion_constant' '_atom_site.aniso_B[1][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[1][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[2][2].
_item_description.description
;
The [2][2] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[2][2]_esd'
'associated_esd'
'_atom_site.aniso_U[2][2]'
'conversion_constant'
'_atom_site_anisotrop.U[2][2]'
'conversion_constant'
'_atom_site.aniso_B[2][2]'
'alternate_exclusive'
'_atom_site.aniso_U[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[2][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[2][2]. ; _item.name '_atom_site_anisotrop.B[2][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][2]' 'associated_value' '_atom_site.aniso_U[2][2]_esd' 'conversion_constant' '_atom_site_anisotrop.U[2][2]_esd' 'conversion_constant' '_atom_site.aniso_B[2][2]_esd' 'alternate_exclusive' '_atom_site.aniso_U[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[2][3].
_item_description.description
;
The [2][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_B_23'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[2][3]_esd'
'associated_esd'
'_atom_site.aniso_U[2][3]'
'conversion_constant'
'_atom_site_anisotrop.U[2][3]'
'conversion_constant'
'_atom_site.aniso_B[2][3]'
'alternate_exclusive'
'_atom_site.aniso_U[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[2][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[2][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[2][3]. ; _item.name '_atom_site_anisotrop.B[2][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][3]' 'associated_value' '_atom_site.aniso_U[2][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[2][3]_esd' 'conversion_constant' '_atom_site.aniso_B[2][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[2][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[3][3].
_item_description.description
;
The [3][3] element of the anisotropic thermal displacement
matrix Bij, which appears in the structure factor term as:
T = exp(-1/4 sumi { sumj (Bij hi hj a*i a*j) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.B[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_B_33'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.B[3][3]_esd'
'associated_esd'
'_atom_site.aniso_U[3][3]'
'conversion_constant'
'_atom_site_anisotrop.U[3][3]'
'conversion_constant'
'_atom_site.aniso_B[3][3]'
'alternate_exclusive'
'_atom_site.aniso_U[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.U[3][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.B[3][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[3][3]. ; _item.name '_atom_site_anisotrop.B[3][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[3][3]' 'associated_value' '_atom_site.aniso_U[3][3]_esd' 'conversion_constant' '_atom_site_anisotrop.U[3][3]_esd' 'conversion_constant' '_atom_site.aniso_B[3][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.U[3][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
_item_description.description
;
This data item is a pointer to _atom_site.id in the ATOM_SITE
category.
;
_item.name '_atom_site_anisotrop.id'
_item.mandatory_code yes
_item_aliases.alias_name '_atom_site_aniso_label'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
save__atom_site_anisotrop.ratio.
_item_description.description
;
Ratio of the maximum to minimum principal axes of
displacement (thermal) ellipsoids.
;
_item.name '_atom_site_anisotrop.ratio'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
1.0
1.0
1.0
_item_related.related_name '_atom_site.aniso_ratio'
_item_related.function_code 'alternate_exclusive'
_item_type.code float
save__atom_site_anisotrop.U[1][1].
_item_description.description
;
The [1][1] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_11'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[1][1]_esd'
'associated_esd'
'_atom_site.aniso_B[1][1]'
'conversion_constant'
'_atom_site_anisotrop.B[1][1]'
'conversion_constant'
'_atom_site.aniso_B[1][1]'
'alternate_exclusive'
'_atom_site.aniso_U[1][1]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][1]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[1][1]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][1]. ; _item.name '_atom_site_anisotrop.U[1][1]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][1]' 'associated_value' '_atom_site.aniso_B[1][1]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][1]_esd' 'conversion_constant' '_atom_site.aniso_B[1][1]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][1]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][1]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[1][2].
_item_description.description
;
The [1][2] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_12'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[1][2]_esd'
'associated_esd'
'_atom_site.aniso_B[1][2]'
'conversion_constant'
'_atom_site_anisotrop.B[1][2]'
'conversion_constant'
'_atom_site.aniso_B[1][2]'
'alternate_exclusive'
'_atom_site.aniso_U[1][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[1][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][2]. ; _item.name '_atom_site_anisotrop.U[1][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][2]' 'associated_value' '_atom_site.aniso_B[1][2]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][2]_esd' 'conversion_constant' '_atom_site.aniso_B[1][2]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[1][3].
_item_description.description
;
The [1][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_13'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[1][3]_esd'
'associated_esd'
'_atom_site.aniso_B[1][3]'
'conversion_constant'
'_atom_site_anisotrop.B[1][3]'
'conversion_constant'
'_atom_site.aniso_B[1][3]'
'alternate_exclusive'
'_atom_site.aniso_U[1][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[1][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[1][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][3]. ; _item.name '_atom_site_anisotrop.U[1][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][3]' 'associated_value' '_atom_site.aniso_B[1][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[1][3]_esd' 'conversion_constant' '_atom_site.aniso_B[1][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[1][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[1][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[2][2].
_item_description.description
;
The [2][2] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_22'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[2][2]_esd'
'associated_esd'
'_atom_site.aniso_B[2][2]'
'conversion_constant'
'_atom_site_anisotrop.B[2][2]'
'conversion_constant'
'_atom_site.aniso_B[2][2]'
'alternate_exclusive'
'_atom_site.aniso_U[2][2]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][2]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[2][2]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[2][2]. ; _item.name '_atom_site_anisotrop.U[2][2]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][2]' 'associated_value' '_atom_site.aniso_B[2][2]_esd' 'conversion_constant' '_atom_site_anisotrop.B[2][2]_esd' 'conversion_constant' '_atom_site.aniso_B[2][2]_esd' 'alternate_exclusive' '_atom_site.aniso_U[2][2]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][2]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[2][3].
_item_description.description
;
The [2][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_23'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[2][3]_esd'
'associated_esd'
'_atom_site.aniso_B[2][3]'
'conversion_constant'
'_atom_site_anisotrop.B[2][3]'
'conversion_constant'
'_atom_site.aniso_B[2][3]'
'alternate_exclusive'
'_atom_site.aniso_U[2][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[2][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[2][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[2][3]. ; _item.name '_atom_site_anisotrop.U[2][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][3]' 'associated_value' '_atom_site.aniso_B[2][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[2][3]_esd' 'conversion_constant' '_atom_site.aniso_B[2][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[2][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[2][3]_esd' 'alternate_exclusive' _item_sub_category.id 'matrix' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[3][3].
_item_description.description
;
The [3][3] element of the standard anisotropic atomic
displacement matrix Uij, which appears in the structure
factor term:
T = exp(-2 pi^2^ sumi { sumj (Uij a*i a*j hi hj) } )
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
;
_item.name '_atom_site_anisotrop.U[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_site_aniso_U_33'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_atom_site_anisotrop.U[3][3]_esd'
'associated_esd'
'_atom_site.aniso_B[3][3]'
'conversion_constant'
'_atom_site_anisotrop.B[3][3]'
'conversion_constant'
'_atom_site.aniso_B[3][3]'
'alternate_exclusive'
'_atom_site.aniso_U[3][3]'
'alternate_exclusive'
'_atom_site_anisotrop.B[3][3]'
'alternate_exclusive'
_item_sub_category.id 'matrix'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_squared'
save__atom_site_anisotrop.U[3][3]_esd.
_item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[3][3]. ; _item.name '_atom_site_anisotrop.U[3][3]_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[3][3]' 'associated_value' '_atom_site.aniso_B[3][3]_esd' 'conversion_constant' '_atom_site_anisotrop.B[3][3]_esd' 'conversion_constant' '_atom_site.aniso_B[3][3]_esd' 'alternate_exclusive' '_atom_site.aniso_U[3][3]_esd' 'alternate_exclusive' '_atom_site_anisotrop.B[3][3]_esd' 'alternate_exclusive' _item_type.code float _item_units.code 'angstroms_squared'
save__atom_sites.cartn_transf_matrix[1][1].
_item_description.description
;
The [1][1] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_11'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[1][2].
_item_description.description
;
The [1][2] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_12'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[1][3].
_item_description.description
;
The [1][3] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_13'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[2][1].
_item_description.description
;
The [2][1] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[2][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_21'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[2][2].
_item_description.description
;
The [2][2] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_22'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[2][3].
_item_description.description
;
The [2][3] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_23'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[3][1].
_item_description.description
;
The [3][1] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[3][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_31'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[3][2].
_item_description.description
;
The [3][2] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[3][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_32'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_matrix[3][3].
_item_description.description
;
The [3][3] element of the 3x3 matrix and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.cartn_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_matrix[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_tran_matrix_33'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.cartn_transf_vector[1].
_item_description.description
;
The [1] element of the 3 element vector and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The rotation matrix is defined in
_atom_sites.cartn_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_vector[1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code float
_item_default.value 0.0
_item_sub_category.id vector
save__atom_sites.cartn_transf_vector[2].
_item_description.description
;
The [2] element of the 3 element vector and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The rotation matrix is defined in
_atom_sites.cartn_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_vector[2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code float
_item_default.value 0.0
_item_sub_category.id vector
save__atom_sites.cartn_transf_vector[3].
_item_description.description
;
The [3] element of the 3 element vector and used to transform
fractional coordinates in the ATOM_SITE category to Cartesian
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The rotation matrix is defined in
_atom_sites.cartn_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) fractional + |2| = ( y' ) Cartesian
|31 32 33| z |3| z'
;
_item.name '_atom_sites.cartn_transf_vector[3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code float
_item_default.value 0.0
_item_sub_category.id vector
save__atom_sites.cartn_transform_axes.
_item_description.description
;
A description of the relative alignment of the crystal cell axes
to the Cartesian orthogonal axes as applied in the
transformation matrix _atom_sites.cartn_tran_matrix.
;
_item.name '_atom_sites.cartn_transform_axes'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_cartn_transform_axes'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'a parallel to x; b in the plane of y & z'
save__atom_sites.frac_transf_matrix[1][1].
_item_description.description
;
The [1][1] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[1][2].
_item_description.description
;
The [1][2] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[1][3].
_item_description.description
;
The [1][3] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[2][1].
_item_description.description
;
The [2][1] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[2][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[2][2].
_item_description.description
;
The [2][3] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[2][3].
_item_description.description
;
The [2][3] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[3][1].
_item_description.description
;
The [3][1] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[3][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[3][2].
_item_description.description
;
The [3][2] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[3][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_matrix[3][3].
_item_description.description
;
The [3][3] element of the 3x3 matrix used to transform Cartesian
coordinates in the ATOM_SITE category to fractional coordinates
in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x1 translation is defined in
_atom_sites.frac_transf_vector[].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_matrix[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id matrix
_item_type.code float
save__atom_sites.frac_transf_vector[1].
_item_description.description
;
The [1] element of the 3 element vector used to transform
Cartesian coordinates in the ATOM_SITE category to fractional
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x3 rotation is defined in
_atom_sites.frac_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_vector[1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id vector
_item_type.code float
_item_default.value 0.0
save__atom_sites.frac_transf_vector[2].
_item_description.description
;
The [2] element of the 3 element vector used to transform
Cartesian coordinates in the ATOM_SITE category to fractional
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x3 rotation is defined in
_atom_sites.frac_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_vector[2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id vector
_item_type.code float
_item_default.value 0.0
save__atom_sites.frac_transf_vector[3].
_item_description.description
;
The [3] element of the 3 element vector used to transform
Cartesian coordinates in the ATOM_SITE category to fractional
coordinates in the same category. The axial alignments of this
transformation are described in _atom_sites.cartn_transform_axes.
The 3x3 rotation is defined in
_atom_sites.frac_transf_matrix[][].
|11 12 13| x |1| x'
|21 22 23| ( y ) Cartesian + |2| = ( y' ) fractional
|31 32 33| z |3| z'
;
_item.name '_atom_sites.frac_transf_vector[3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id vector
_item_type.code float
_item_default.value 0.0
save__atom_sites.solution_hydrogens.
_item_description.description
;
A codes which identifies the methods used to locate the initial
atomic sites. The solution_hydrogens code identifies how the
hydrogens were located.
*** This data item would not in general be used in a
macromolecular data block. ***
;
_item.name '_atom_sites.solution_hydrogens'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_solution_hydrogens'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
save__atom_sites.solution_primary.
_item_description.description
;
A code which identifies the methods used to locate the initial
atomic sites. The solution_primary code identifies how the first
atom sites were determined.
*** This data item would not in general be used in a
macromolecular data block. ***
;
_item.name '_atom_sites.solution_primary'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_solution_primary'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
save__atom_sites.solution_secondary.
_item_description.description
;
A code which identifies the methods used to locate the initial
atomic sites. The solution_secondary code identifies
how the non-hydrogen sites not include in solution_primary
were located.
*** This data item would not in general be used in a
macromolecular data block. ***
;
_item.name '_atom_sites.solution_secondary'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_sites_solution_secondary'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
difmap
'difference Fourier map'
vecmap
'real-space vector search'
heavy
'heavy-atom method'
direct
'structure-invariant direct methods'
geom
'inferred from neighbouring sites'
disper
'anomalous-dispersion techniques'
isomor
'isomorphous structure methods'
_item_description.description
;
A description of special aspects of the modeling of atoms in
alternative conformations.
;
_item.name '_atom_sites_alt.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_description.description
;
The value of _atom_sites_alt.id must uniquely identify
a record in the _atom_sites_alt. list.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_sites_alt.id'
atom_sites_alt
yes
'_atom_site.label_alt_id'
atom_site
no
'_atom_sites_alt_gen.alt_id'
atom_sites_alt_gen
yes
'_geom_angle.atom_site_label_alt_id_1'
geom_angle
no
'_geom_angle.atom_site_label_alt_id_2'
geom_angle
no
'_geom_angle.atom_site_label_alt_id_3'
geom_angle
no
'_geom_bond.atom_site_label_alt_id_1'
geom_bond
no
'_geom_bond.atom_site_label_alt_id_2'
geom_bond
no
'_geom_contact.atom_site_label_alt_id_1'
geom_contact
no
'_geom_contact.atom_site_label_alt_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_alt_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_alt_id'
struct_conn
no
'_struct_conn.ptnr2_label_alt_id'
struct_conn
no
'_struct_mon_nucl.label_alt_id'
struct_mon_nucl
yes
'_struct_mon_prot.label_alt_id'
struct_mon_prot
yes
'_struct_mon_prot_cis.label_alt_id'
struct_mon_prot_cis
yes
'_struct_ncs_dom_gen.beg_label_alt_id'
struct_ncs_dom_gen
yes
'_struct_ncs_dom_gen.end_label_alt_id'
struct_ncs_dom_gen
yes
'_struct_site_gen.label_alt_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_alt_id'
'_atom_sites_alt.id'
'_atom_sites_alt_gen.alt_id'
'_atom_sites_alt.id'
'_geom_angle.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_angle.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_angle.atom_site_label_alt_id_3'
'_atom_site.label_alt_id'
'_geom_bond.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_bond.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_contact.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_contact.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_3'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_4'
'_atom_site.label_alt_id'
'_struct_conn.ptnr1_label_alt_id'
'_atom_site.label_alt_id'
'_struct_conn.ptnr2_label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_nucl.label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_prot.label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_prot_cis.label_alt_id'
'_atom_site.label_alt_id'
'_struct_ncs_dom_gen.beg_label_alt_id'
'_atom_site.label_alt_id'
'_struct_ncs_dom_gen.end_label_alt_id'
'_atom_site.label_alt_id'
'_struct_site_gen.label_alt_id'
'_atom_site.label_alt_id'
_item_type.code char
loop_
_item_examples.case
'orientation 1'
'molecule abc'
_item_description.description
;
The value of _atom_sites_alt.id must uniquely identify
a record in the _atom_sites_alt. list.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_sites_alt.id'
atom_sites_alt
yes
'_atom_site.label_alt_id'
atom_site
no
'_atom_sites_alt_gen.alt_id'
atom_sites_alt_gen
yes
'_geom_angle.atom_site_label_alt_id_1'
geom_angle
no
'_geom_angle.atom_site_label_alt_id_2'
geom_angle
no
'_geom_angle.atom_site_label_alt_id_3'
geom_angle
no
'_geom_bond.atom_site_label_alt_id_1'
geom_bond
no
'_geom_bond.atom_site_label_alt_id_2'
geom_bond
no
'_geom_contact.atom_site_label_alt_id_1'
geom_contact
no
'_geom_contact.atom_site_label_alt_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_alt_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_alt_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_alt_id'
struct_conn
no
'_struct_conn.ptnr2_label_alt_id'
struct_conn
no
'_struct_mon_nucl.label_alt_id'
struct_mon_nucl
yes
'_struct_mon_prot.label_alt_id'
struct_mon_prot
yes
'_struct_mon_prot_cis.label_alt_id'
struct_mon_prot_cis
yes
'_struct_ncs_dom_gen.beg_label_alt_id'
struct_ncs_dom_gen
yes
'_struct_ncs_dom_gen.end_label_alt_id'
struct_ncs_dom_gen
yes
'_struct_site_gen.label_alt_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_alt_id'
'_atom_sites_alt.id'
'_atom_sites_alt_gen.alt_id'
'_atom_sites_alt.id'
'_geom_angle.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_angle.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_angle.atom_site_label_alt_id_3'
'_atom_site.label_alt_id'
'_geom_bond.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_bond.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_contact.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_contact.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_1'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_2'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_3'
'_atom_site.label_alt_id'
'_geom_torsion.atom_site_label_alt_id_4'
'_atom_site.label_alt_id'
'_struct_conn.ptnr1_label_alt_id'
'_atom_site.label_alt_id'
'_struct_conn.ptnr2_label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_nucl.label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_prot.label_alt_id'
'_atom_site.label_alt_id'
'_struct_mon_prot_cis.label_alt_id'
'_atom_site.label_alt_id'
'_struct_ncs_dom_gen.beg_label_alt_id'
'_atom_site.label_alt_id'
'_struct_ncs_dom_gen.end_label_alt_id'
'_atom_site.label_alt_id'
'_struct_site_gen.label_alt_id'
'_atom_site.label_alt_id'
_item_type.code char
loop_
_item_examples.case
'orientation 1'
'molecule abc'
save__atom_sites_alt_ens.details.
_item_description.description
;
A description of special aspects of the ensemble structure
generated from atoms with various alternative ids.
;
_item.name '_atom_sites_alt_ens.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_description.description
;
The value of _atom_sites_alt_ens.id must uniquely identify a
record in the _atom_sites_alt_ens. list.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_sites_alt_ens.id'
atom_sites_alt_ens
yes
'_atom_sites_alt_gen.ens_id'
atom_sites_alt_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_sites_alt_gen.ens_id'
'_atom_sites_alt_ens.id'
_item_type.code char
save__atom_sites_alt_gen.alt_id.
_item_description.description
;
This data item is a pointer to _atom_sites_alt.id in the
ATOM_SITES_ALT category.
;
_item.name '_atom_sites_alt_gen.alt_id'
_item.mandatory_code yes
save__atom_sites_alt_gen.ens_id.
_item_description.description
;
This data item is a pointer to _atom_sites_alt_ens.id in the
ATOM_SITES_ALT_ENS category.
;
_item.name '_atom_sites_alt_gen.ens_id'
_item.mandatory_code yes
_item_description.description ; A code that identifies the footnote. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_sites_footnote.id' atom_sites_footnote yes '_atom_site.footnote_id' atom_site no loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.footnote_id' '_atom_sites_footnote.id' _item_type.code code loop_ _item_examples.case 'a' 'b' '1' '2'
_item_description.description ; A code that identifies the footnote. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_sites_footnote.id' atom_sites_footnote yes '_atom_site.footnote_id' atom_site no loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.footnote_id' '_atom_sites_footnote.id' _item_type.code code loop_ _item_examples.case 'a' 'b' '1' '2'
save__atom_sites_footnote.text.
_item_description.description
;
The text of the footnote. Footnotes are used to describe
an atom site or group of atom sites in the ATOM_SITE list.
For example, footnotes may be used to indicate atoms for which
the electron density is very weak, or atoms for which static
disorder has been modeled, among many other possibilities.
;
_item.name '_atom_sites_footnote.text'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
save__atom_type.analytical_mass_percent.
_item_description.description ; Mass percentage of this atom type derived from chemical analysis. ; _item.name '_atom_type.analytical_mass_percent' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_atom_type_analytical_mass_%' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float
_item_description.description
;
A description of the atom(s) designated by this atom type. In
most cases this will be the element name and oxidation state of
a single atom species. For disordered or nonstoichiometric
structures it will describe a combination of atom species.
;
_item.name '_atom_type.description'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_description'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'deuterium'
'0.34Fe+0.66Ni'
save__atom_type.number_in_cell.
_item_description.description ; Total number of atoms of this atom type in the unit cell. ; _item.name '_atom_type.number_in_cell' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_atom_type_number_in_cell' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int
save__atom_type.oxidation_number.
_item_description.description ; Formal oxidation state of this atom type in the structure. ; _item.name '_atom_type.oxidation_number' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_atom_type_oxidation_number' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 6 6 6 -6 -6 -6 _item_type.code int
_item_description.description ; The effective intramolecular bonding radii of this atom type. ; _item.name '_atom_type.radius_bond' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_atom_type_radius_bond' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum 4.0 4.0 4.0 0.0 0.0 0.0 _item_type.code float _item_units.code 'angstroms'
save__atom_type.radius_contact.
_item_description.description ; The effective intermolecular bonding radii of this atom type. ; _item.name '_atom_type.radius_contact' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_atom_type_radius_contact' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum 4.0 4.0 4.0 0.0 0.0 0.0 _item_type.code float _item_units.code 'angstroms'
save__atom_type.scat_Cromer_Mann_a1.
_item_description.description
;
The a1 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_a1'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a1'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_a2.
_item_description.description
;
The a2 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_a2'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a2'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_a3.
_item_description.description
;
The a3 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_a3'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a3'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_a4.
_item_description.description
;
The a4 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_a4'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a4'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_b1.
_item_description.description
;
The b1 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_b1'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b1'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_b2.
_item_description.description
;
The b2 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_b2'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b2'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_b3.
_item_description.description
;
The b3 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_b3'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b3'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b4'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_b4.
_item_description.description
;
The b4 Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_b4'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b4'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_c'
_item_type.code float
save__atom_type.scat_Cromer_Mann_c.
_item_description.description
;
The c Cromer-Mann scattering-factor coefficient used to
calculate the scattering factors for this atom type.
Ref: International Tables for X-ray Crystallography, Vol. IV,
(1974). Table 2.2B.
or: International Tables for Crystallography, Vol. C,
(1991). Tables 6.1.1.4 and 6.1.1.5.
;
_item.name '_atom_type.scat_Cromer_Mann_c'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_Cromer_Mann_c'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_atom_type.scat_Cromer_Mann_a1'
'_atom_type.scat_Cromer_Mann_a2'
'_atom_type.scat_Cromer_Mann_a3'
'_atom_type.scat_Cromer_Mann_a4'
'_atom_type.scat_Cromer_Mann_b1'
'_atom_type.scat_Cromer_Mann_b2'
'_atom_type.scat_Cromer_Mann_b3'
'_atom_type.scat_Cromer_Mann_b4'
_item_type.code float
save__atom_type.scat_dispersion_imag.
_item_description.description
;
The imaginary component of the anomalous dispersion
scattering factors, f'' and f' (in electrons) for this atom type
and the radiation given in _diffrn_radiation.wavelength.
;
_item.name '_atom_type.scat_dispersion_imag'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_dispersion_imag'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value 0.0
_item_dependent.dependent_name '_atom_type.scat_dispersion_real'
_item_type.code float
save__atom_type.scat_dispersion_real.
_item_description.description
;
The real component of the anomalous dispersion
scattering factors, f'' and f' (in electrons) for this atom type
and the radiation given in _diffrn_radiation.wavelength.
;
_item.name '_atom_type.scat_dispersion_real'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_dispersion_real'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value 0.0
_item_dependent.dependent_name '_atom_type.scat_dispersion_imag'
_item_type.code float
_item_description.description
;
Reference to source of scattering factors used for this atom
type.
;
_item.name '_atom_type.scat_source'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_source'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'International Tables Vol IV Table 2.4.6B'
save__atom_type.scat_versus_stol_list.
_item_description.description
;
A table of scattering factors as a function of sin theta over
lambda. This table should be well commented to indicate the
items present. Regularly formatted lists are strongly
recommended.
;
_item.name '_atom_type.scat_versus_stol_list'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_atom_type_scat_versus_stol_list'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_description.description
;
The code used to identify the atom specie(s) representing this
atom type. Normally this code is the element symbol. The code
may be composed of any character except an underline with the
additional proviso that digits designate an oxidation state and
must be followed by a + or - character.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_type.symbol'
atom_type
yes
'_atom_site.type_symbol'
atom_site
yes
'_atom_site_anisotrop.type_symbol'
atom_site_anisotrop
yes
'_chemical_conn_atom.type_symbol'
chemical_conn_atom
yes
'_chem_comp_atom.type_symbol'
chem_comp_atom
yes
'_phasing_MIR_der_site.atom_type_symbol'
phasing_MIR_der_site
yes
_item_aliases.alias_name '_atom_type_symbol'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.type_symbol'
'_atom_type.symbol'
'_atom_site_anisotrop.type_symbol'
'_atom_type.symbol'
'_chemical_conn_atom.type_symbol'
'_atom_type.symbol'
'_chem_comp_atom.type_symbol'
'_atom_type.symbol'
'_phasing_MIR_der_site.atom_type_symbol'
'_atom_type.symbol'
_item_type.code code
loop_
_item_examples.case
'C'
'Cu2+'
'H(SDS)'
'dummy'
'FeNi'
_item_description.description
;
The code used to identify the atom specie(s) representing this
atom type. Normally this code is the element symbol. The code
may be composed of any character except an underline with the
additional proviso that digits designate an oxidation state and
must be followed by a + or - character.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_type.symbol'
atom_type
yes
'_atom_site.type_symbol'
atom_site
yes
'_atom_site_anisotrop.type_symbol'
atom_site_anisotrop
yes
'_chemical_conn_atom.type_symbol'
chemical_conn_atom
yes
'_chem_comp_atom.type_symbol'
chem_comp_atom
yes
'_phasing_MIR_der_site.atom_type_symbol'
phasing_MIR_der_site
yes
_item_aliases.alias_name '_atom_type_symbol'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.type_symbol'
'_atom_type.symbol'
'_atom_site_anisotrop.type_symbol'
'_atom_type.symbol'
'_chemical_conn_atom.type_symbol'
'_atom_type.symbol'
'_chem_comp_atom.type_symbol'
'_atom_type.symbol'
'_phasing_MIR_der_site.atom_type_symbol'
'_atom_type.symbol'
_item_type.code code
loop_
_item_examples.case
'C'
'Cu2+'
'H(SDS)'
'dummy'
'FeNi'
_item_description.description
;
The code used to identify the atom specie(s) representing this
atom type. Normally this code is the element symbol. The code
may be composed of any character except an underline with the
additional proviso that digits designate an oxidation state and
must be followed by a + or - character.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_atom_type.symbol'
atom_type
yes
'_atom_site.type_symbol'
atom_site
yes
'_atom_site_anisotrop.type_symbol'
atom_site_anisotrop
yes
'_chemical_conn_atom.type_symbol'
chemical_conn_atom
yes
'_chem_comp_atom.type_symbol'
chem_comp_atom
yes
'_phasing_MIR_der_site.atom_type_symbol'
phasing_MIR_der_site
yes
_item_aliases.alias_name '_atom_type_symbol'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.type_symbol'
'_atom_type.symbol'
'_atom_site_anisotrop.type_symbol'
'_atom_type.symbol'
'_chemical_conn_atom.type_symbol'
'_atom_type.symbol'
'_chem_comp_atom.type_symbol'
'_atom_type.symbol'
'_phasing_MIR_der_site.atom_type_symbol'
'_atom_type.symbol'
_item_type.code code
loop_
_item_examples.case
'C'
'Cu2+'
'H(SDS)'
'dummy'
'FeNi'
_item_description.description
;
A date that the data block was created. The date format is
yyyy-mm-dd.
;
_item.name '_audit.creation_date'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_audit_creation_date'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code yyyy-mm-dd
_item_examples.case '1990-07-12'
_item_description.description ; A description of how data was entered into the data block. ; _item.name '_audit.creation_method' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_audit_creation_method' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text _item_examples.case 'spawned by the program QBEE'
_item_description.description
;
The value of _audit.revision_id must uniquely identify a record
in the AUDIT list.
;
_item.name '_audit.revision_id'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_type.code char
_item_examples.case 'rev1'
_item_description.description
;
A record of any changes to the data block. The update format is a
date (yyyy-mm-dd) followed by a description of the changes. The
latest update entry is added to the bottom of this record.
;
_item.name '_audit.update_record'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_audit_update_record'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case '1990-07-15 Updated by the Co-editor'
_item_description.description
;
The address of an author of this data block. If there are
multiple authors, _audit_author.address will be looped with
_audit_author.name.
;
_item.name '_audit_author.address'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case
;
Department
Institute
Street
City and postcode
COUNTRY
;
_item_description.description
;
The name of an author of this data block. If there are multiple
authors, _audit_author.name will be looped with
_audit_author.address. The family name(s) followed by a comma,
precedes the first name(s) or initial(s).
;
_item.name '_audit_author.name'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_type.code char
loop_
_item_examples.case
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
save__audit_contact_author.address.
_item_description.description
;
The mailing address of the author of the data block to whom
correspondence should be addressed.
;
_item.name '_audit_contact_author.address'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case
;
Department
Institute
Street
City and postcode
COUNTRY
;
save__audit_contact_author.email.
_item_description.description
;
The electronic mail address of the author of the data block to
whom correspondence should be addressed, in a form recognisable
to international networks.
;
_item.name '_audit_contact_author.email'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
loop_
_item_examples.case
'name@host.domain.country'
'uur5@banjo.bitnet'
save__audit_contact_author.fax.
_item_description.description
;
The facsimile telephone number of the author of the data block to
whom correspondence should be addressed.
The international code is given in brackets and any extension
number is preceded by 'ext'.
;
_item.name '_audit_contact_author.fax'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case '(12) 34 947 7334'
save__audit_contact_author.name.
_item_description.description
;
The name of the author of the data block to whom correspondence
should be addressed.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_item.name '_audit_contact_author.name'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_type.code char
loop_
_item_examples.case
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
save__audit_contact_author.phone.
_item_description.description
;
The telephone number of the author of the data block to whom
correspondence should be addressed.
The international code is given in brackets and any extension
number is preceded by 'ext'.
;
_item.name '_audit_contact_author.phone'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case '(12) 34 947 7330 ext 5543'
_item_description.description ; Unit-cell angle alpha in degrees of the reported structure. ; _item.name '_cell.angle_alpha' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle' _item_aliases.alias_name '_cell_angle_alpha' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_beta' '_cell.angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_alpha_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'degrees'
_item_description.description ; The estimated standard deviation of _cell.angle_alpha. ; _item.name '_cell.angle_alpha_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_beta_esd' '_cell.angle_gamma_esd' _item_related.related_name '_cell.angle_alpha' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'degrees'
_item_description.description ; Unit-cell angle beta in degrees of the reported structure. ; _item.name '_cell.angle_beta' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle' _item_aliases.alias_name '_cell_angle_beta' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha' '_cell.angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_beta_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'degrees'
_item_description.description ; The estimated standard deviation of _cell.angle_beta. ; _item.name '_cell.angle_beta_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha_esd' '_cell.angle_gamma_esd' _item_related.related_name '_cell.angle_beta' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'degrees'
_item_description.description ; Unit-cell angle gamma in degrees of the reported structure. ; _item.name '_cell.angle_gamma' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle' _item_aliases.alias_name '_cell_angle_gamma' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha' '_cell.angle_beta' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_gamma_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'degrees'
_item_description.description ; The estimated standard deviation of _cell.angle_gamma. ; _item.name '_cell.angle_gamma_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_angle_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha_esd' '_cell.angle_beta_esd' _item_related.related_name '_cell.angle_gamma' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'degrees'
_item_description.description
;
A description of special aspects of the cell choice, noting
possible alternative settings.
;
_item.name '_cell.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_special_details'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'pseudo-orthorhombic'
;
standard setting from 45 deg rotation
around c
;
_item_description.description
;
The number of the formula units in the unit cell as specified
by _chemical_formula.structural, _chemical_formula.moiety or
_chemical_formula.sum.
;
_item.name '_cell.formula_units_Z'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_formula_units_Z'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
1
1
1
_item_type.code int
_item_description.description ; Unit-cell length a corresponding to the structure reported. ; _item.name '_cell.length_a' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length' _item_aliases.alias_name '_cell_length_a' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_dependent.dependent_name '_cell.length_b' '_cell.length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_a_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _cell.length_a. ; _item.name '_cell.length_a_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_b_esd' '_cell.length_c_esd' _item_related.related_name '_cell.length_a' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description ; Unit-cell length b corresponding to the structure reported. ; _item.name '_cell.length_b' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length' _item_aliases.alias_name '_cell_length_b' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_dependent.dependent_name '_cell.length_b' '_cell.length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_b_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _cell.length_b. ; _item.name '_cell.length_b_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_a_esd' '_cell.length_c_esd' _item_related.related_name '_cell.length_b' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description ; Unit-cell length c corresponding to the structure reported. ; _item.name '_cell.length_c' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length' _item_aliases.alias_name '_cell_length_c' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_dependent.dependent_name '_cell.length_a' '_cell.length_b' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_c_esd' _item_related.function_code 'associated_esd' _item_type.code float _item_type_conditions.code esd _item_units.code 'angstroms'
_item_description.description ; The estimated standard deviation of _cell.length_c. ; _item.name '_cell.length_c_esd' _item.category_id _item.category_id _item.mandatory_code no _item_sub_category.id 'cell_length_esd' _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_a_esd' '_cell.length_b_esd' _item_related.related_name '_cell.length_c' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
_item_description.description
;
Cell volume V.
V = a*b*c*[1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)
+ 2*cos(alpha)*cos(beta)*cos(gamma) ] ^1/2^
a = _cell.length_a
b = _cell.length_b
c = _cell.length_c
alpha = cell.angle_alpha
beta = cell.angle_beta
gamma = cell.angle_gamma
;
_item.name '_cell.volume'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_volume'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_cell.volume_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_cubed'
_item_description.description ; The estimated standard deviation of _cell.volume. ; _item.name '_cell.volume_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell.volume' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms_cubed'
save__cell_measurement.pressure.
_item_description.description
;
The pressure in kilopascals at which the unit-cell parameters
were measured (not the pressure used to synthesize the sample).
;
_item.name '_cell_measurement.pressure'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_pressure'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_related.related_name '_cell_measurement.pressure_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'kilopascals'
save__cell_measurement.pressure_esd.
_item_description.description ; The estimated standard deviation of _cell_measurement.pressure. ; _item.name '_cell_measurement.pressure_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell_measurement.pressure' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'kilopascals'
save__cell_measurement.radiation.
_item_description.description
;
Description of the radiation used to measure the unit-cell data.
See also _cell_measurement.wavelength.
;
_item.name '_cell_measurement.radiation'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_radiation'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
loop_
_item_examples.case
'neutron'
'Cu K\a'
'synchrotron'
save__cell_measurement.reflns_used.
_item_description.description
;
The total number of reflections used to determine the unit cell.
These reflections may be specified as CELL_MEASUREMENT_REFLN
data items.
;
_item.name '_cell_measurement.reflns_used'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_reflns_used'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code int
_item_description.description
;
The temperature in degrees Kelvin at which the unit-cell
parameters were measured (not the temperature of synthesis).
;
_item.name '_cell_measurement.temp'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_temperature'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_cell_measurement.temp_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'kelvin'
save__cell_measurement.temp_esd.
_item_description.description ; The estimated standard deviation of _cell_measurement.temp. ; _item.name '_cell_measurement.temp_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell_measurement.temp' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'kelvin'
save__cell_measurement.theta_max.
_item_description.description
;
The maximum theta angle in degrees of reflections used to measure
the unit cell.
;
_item.name '_cell_measurement.theta_max'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_theta_max'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
90.0
90.0
90.0
0.0
0.0
0.0
_item_type.code float
_item_units.code 'degrees'
save__cell_measurement.theta_min.
_item_description.description
;
The minimum theta angle in degrees of reflections used to measure
the unit cell.
;
_item.name '_cell_measurement.theta_min'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_theta_min'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
90.0
90.0
90.0
0.0
0.0
0.0
_item_type.code float
_item_units.code 'degrees'
save__cell_measurement.wavelength.
_item_description.description
;
The wavelength of the radiation used to measure the unit cell.
If this is not specified, the wavelength is assumed to be the
same as that given in _diffrn_radiation.wavelength.
;
_item.name '_cell_measurement.wavelength'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_wavelength'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_type.code float
_item_units.code 'angstroms'
save__cell_measurement_refln.index_h.
_item_description.description
;
Miller index h of a reflection used for measurement of the unit
cell.
;
_item.name '_cell_measurement_refln.index_h'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_cell_measurement_refln_index_h'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_cell_measurement_refln.index_k'
'_cell_measurement_refln.index_l'
_item_type.code int
save__cell_measurement_refln.index_k.
_item_description.description
;
Miller index k of a reflection used for measurement of the unit
cell.
;
_item.name '_cell_measurement_refln.index_k'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_cell_measurement_refln_index_k'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_cell_measurement_refln.index_h'
'_cell_measurement_refln.index_l'
_item_type.code int
save__cell_measurement_refln.index_l.
_item_description.description
;
Miller index l of a reflection used for measurement of the unit
cell.
;
_item.name '_cell_measurement_refln.index_l'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_cell_measurement_refln_index_l'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_cell_measurement_refln.index_h'
'_cell_measurement_refln.index_k'
_item_type.code int
save__cell_measurement_refln.theta.
_item_description.description
;
Theta angle in degrees of a reflection used for measurement of
the unit cell.
;
_item.name '_cell_measurement_refln.theta'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_cell_measurement_refln_theta'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
90.0
90.0
90.0
0.0
0.0
0.0
_item_type.code float
_item_units.code 'degrees'
_item_description.description
;
The formula for the chemical component. Formulae are written
according to the rules:
1. Only recognised element symbols may be used.
2. Each element symbol is followed by a 'count' number. A count
of '1' may be omitted.
3. A space or parenthesis must separate each element symbol and
its count, but in general parentheses are not used.
4. The order of elements with the formula should be: C, then H,
then the other elements in alphabetical order of their symbol.
This is the 'Hill' system used by Chemical Abstracts.
;
_item.name '_chem_comp.formula'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'C18 H19 N7 O8 S'
save__chem_comp.formula_weight.
_item_description.description ; Formula mass in daltons of the chemical component. ; _item.name '_chem_comp.formula_weight' _item.category_id _item.category_id _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float
_item_description.description
;
The value of _chem_comp.id must uniquely identify each item in
the CHEM_COMP list.
For protein polymer entities, this is the three-letter code for
amino acids.
For nucleic acid polymer entities, this is the one-letter code
for the bases.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp.id'
chem_comp
yes
'_atom_site.label_comp_id'
atom_site
no
'_chem_comp_atom.comp_id'
chem_comp_atom
yes
'_chem_comp_angle.comp_id'
chem_comp_angle
yes
'_chem_comp_bond.comp_id'
chem_comp_bond
yes
'_chem_comp_chir.comp_id'
chem_comp_chir
yes
'_chem_comp_plane.comp_id'
chem_comp_plane
yes
'_chem_comp_tor.comp_id'
chem_comp_tor
yes
'_entity_poly_seq.mon_id'
entity_poly_seq
yes
'_entity_poly_seq_dif.mon_id'
entity_poly_seq_dif
yes
'_entity_poly_seq_dif.db_mon_id'
entity_poly_seq_dif
yes
'_geom_angle.atom_site_label_comp_id_1'
geom_angle
no
'_geom_angle.atom_site_label_comp_id_2'
geom_angle
no
'_geom_angle.atom_site_label_comp_id_3'
geom_angle
no
'_geom_bond.atom_site_label_comp_id_1'
geom_bond
no
'_geom_bond.atom_site_label_comp_id_2'
geom_bond
no
'_geom_contact.atom_site_label_comp_id_1'
geom_contact
no
'_geom_contact.atom_site_label_comp_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_comp_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_4'
geom_torsion
no
'_struct_conf.beg_label_comp_id'
struct_conf
yes
'_struct_conf.end_label_comp_id'
struct_conf
yes
'_struct_conn.ptnr1_label_comp_id'
struct_conn
yes
'_struct_conn.ptnr2_label_comp_id'
struct_conn
yes
'_struct_mon_nucl.label_comp_id'
struct_mon_nucl
yes
'_struct_mon_prot.label_comp_id'
struct_mon_prot
yes
'_struct_mon_prot_cis.label_comp_id'
struct_mon_prot_cis
yes
'_struct_ncs_dom_gen.beg_label_comp_id'
struct_ncs_dom_gen
yes
'_struct_ncs_dom_gen.end_label_comp_id'
struct_ncs_dom_gen
yes
'_struct_sheet_range.beg_label_comp_id'
struct_sheet_range
yes
'_struct_sheet_range.end_label_comp_id'
struct_sheet_range
yes
'_struct_site_gen.label_comp_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_comp_id'
'_chem_comp.id'
'_chem_comp_atom.comp_id'
'_chem_comp.id'
'_chem_comp_chir.comp_id'
'_chem_comp.id'
'_chem_comp_plane.comp_id'
'_chem_comp.id'
'_entity_poly_seq.mon_id'
'_chem_comp.id'
'_entity_poly_seq_dif.db_mon_id'
'_chem_comp.id'
'_chem_comp_angle.comp_id'
'_chem_comp_atom.comp_id'
'_chem_comp_bond.comp_id'
'_chem_comp_atom.comp_id'
'_chem_comp_tor.comp_id'
'_chem_comp_atom.comp_id'
'_geom_angle.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_angle.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_angle.atom_site_label_comp_id_3'
'_atom_site.label_comp_id'
'_geom_bond.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_bond.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_contact.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_contact.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_3'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_4'
'_atom_site.label_comp_id'
'_entity_poly_seq_dif.mon_id'
'_entity_poly_seq.mon_id'
'_struct_conf.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conf.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conn.ptnr1_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conn.ptnr2_label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_nucl.label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_prot.label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_prot_cis.label_comp_id'
'_atom_site.label_comp_id'
'_struct_ncs_dom_gen.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_ncs_dom_gen.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_sheet_range.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_sheet_range.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_site_gen.label_comp_id'
'_atom_site.label_comp_id'
_item_type.code char
loop_
_item_examples.case
'ala'
'val'
'A'
'C'
_item_description.description
;
The value of _chem_comp.id must uniquely identify each item in
the CHEM_COMP list.
For protein polymer entities, this is the three-letter code for
amino acids.
For nucleic acid polymer entities, this is the one-letter code
for the bases.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp.id'
chem_comp
yes
'_atom_site.label_comp_id'
atom_site
no
'_chem_comp_atom.comp_id'
chem_comp_atom
yes
'_chem_comp_angle.comp_id'
chem_comp_angle
yes
'_chem_comp_bond.comp_id'
chem_comp_bond
yes
'_chem_comp_chir.comp_id'
chem_comp_chir
yes
'_chem_comp_plane.comp_id'
chem_comp_plane
yes
'_chem_comp_tor.comp_id'
chem_comp_tor
yes
'_entity_poly_seq.mon_id'
entity_poly_seq
yes
'_entity_poly_seq_dif.mon_id'
entity_poly_seq_dif
yes
'_entity_poly_seq_dif.db_mon_id'
entity_poly_seq_dif
yes
'_geom_angle.atom_site_label_comp_id_1'
geom_angle
no
'_geom_angle.atom_site_label_comp_id_2'
geom_angle
no
'_geom_angle.atom_site_label_comp_id_3'
geom_angle
no
'_geom_bond.atom_site_label_comp_id_1'
geom_bond
no
'_geom_bond.atom_site_label_comp_id_2'
geom_bond
no
'_geom_contact.atom_site_label_comp_id_1'
geom_contact
no
'_geom_contact.atom_site_label_comp_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_comp_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_comp_id_4'
geom_torsion
no
'_struct_conf.beg_label_comp_id'
struct_conf
yes
'_struct_conf.end_label_comp_id'
struct_conf
yes
'_struct_conn.ptnr1_label_comp_id'
struct_conn
yes
'_struct_conn.ptnr2_label_comp_id'
struct_conn
yes
'_struct_mon_nucl.label_comp_id'
struct_mon_nucl
yes
'_struct_mon_prot.label_comp_id'
struct_mon_prot
yes
'_struct_mon_prot_cis.label_comp_id'
struct_mon_prot_cis
yes
'_struct_ncs_dom_gen.beg_label_comp_id'
struct_ncs_dom_gen
yes
'_struct_ncs_dom_gen.end_label_comp_id'
struct_ncs_dom_gen
yes
'_struct_sheet_range.beg_label_comp_id'
struct_sheet_range
yes
'_struct_sheet_range.end_label_comp_id'
struct_sheet_range
yes
'_struct_site_gen.label_comp_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_comp_id'
'_chem_comp.id'
'_chem_comp_atom.comp_id'
'_chem_comp.id'
'_chem_comp_chir.comp_id'
'_chem_comp.id'
'_chem_comp_plane.comp_id'
'_chem_comp.id'
'_entity_poly_seq.mon_id'
'_chem_comp.id'
'_entity_poly_seq_dif.db_mon_id'
'_chem_comp.id'
'_chem_comp_angle.comp_id'
'_chem_comp_atom.comp_id'
'_chem_comp_bond.comp_id'
'_chem_comp_atom.comp_id'
'_chem_comp_tor.comp_id'
'_chem_comp_atom.comp_id'
'_geom_angle.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_angle.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_angle.atom_site_label_comp_id_3'
'_atom_site.label_comp_id'
'_geom_bond.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_bond.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_contact.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_contact.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_1'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_2'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_3'
'_atom_site.label_comp_id'
'_geom_torsion.atom_site_label_comp_id_4'
'_atom_site.label_comp_id'
'_entity_poly_seq_dif.mon_id'
'_entity_poly_seq.mon_id'
'_struct_conf.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conf.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conn.ptnr1_label_comp_id'
'_atom_site.label_comp_id'
'_struct_conn.ptnr2_label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_nucl.label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_prot.label_comp_id'
'_atom_site.label_comp_id'
'_struct_mon_prot_cis.label_comp_id'
'_atom_site.label_comp_id'
'_struct_ncs_dom_gen.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_ncs_dom_gen.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_sheet_range.beg_label_comp_id'
'_atom_site.label_comp_id'
'_struct_sheet_range.end_label_comp_id'
'_atom_site.label_comp_id'
'_struct_site_gen.label_comp_id'
'_atom_site.label_comp_id'
_item_type.code char
loop_
_item_examples.case
'ala'
'val'
'A'
'C'
save__chem_comp.model_details.
_item_description.description
;
A description of special aspects of the generation of the
coordinates for the model of the component.
;
_item.name '_chem_comp.model_details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case 'geometry idealized but not minimized'
_item_description.description
;
A pointer to an 'external reference file', if the atomic
description of the component is taken from such a file.
;
_item.name '_chem_comp.model_erf'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_description.description ; The source of the coordinates for the model of the component. ; _item.name '_chem_comp.model_source' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'CSD entry ABCDEF' 'built using Quanta/Charmm'
save__chem_comp.mon_nstd_class.
_item_description.description
;
A description of the class of a non-standard monomer, if the
group represents a modification of a standard monomer.
;
_item.name '_chem_comp.mon_nstd_class'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'iodinated base'
'phosphorylated amino acid'
'bromined base'
'modified amino acid'
'glycosylated amino acid'
save__chem_comp.mon_nstd_details.
_item_description.description ; A description of special details of a non-standard monomer. ; _item.name '_chem_comp.mon_nstd_details' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text
save__chem_comp.mon_nstd_flag.
_item_description.description
;
'yes' indicates that this is a "standard" monomer, 'no' that it
is "non-standard." Non-standard monomers should be further
described using the _chem_comp.mon_nstd_parent,
_chem_comp.nstd_class, and _chem_comp.mon_nstd_details data
items.
;
_item.name '_chem_comp.mon_nstd_flag'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
no
'the monomer is non-standard'
n
'abbreviation for "no"'
yes
'the monomer is standard'
y
'abbreviation for "yes"'
save__chem_comp.mon_nstd_parent.
_item_description.description
;
A name of the parent monomer of the non-standard monomer,
if this group represents a modification of a standard monomer.
;
_item.name '_chem_comp.mon_nstd_parent'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
loop_
_item_examples.case
'tyrosine'
'cytosine'
_item_description.description ; The full name of the component. ; _item.name '_chem_comp.name' _item.category_id _item.category_id _item.mandatory_code no _item_type.code char loop_ _item_examples.case 'alanine' 'valine' 'adenine' 'cytosine'
save__chem_comp.number_atoms_all.
_item_description.description ; The total number of atoms in the component. ; _item.name '_chem_comp.number_atoms_all' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_comp.number_atoms_nh.
_item_description.description ; The number of non-hydrogen atoms in the component. ; _item.name '_chem_comp.number_atoms_nh' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_comp.one_letter_code.
_item_description.description
;
For standard polymer components, the one-letter code for
the component. If there is not a standard one letter code
for this component, or if this is a non-polymer
component, the one-letter code should be given as 'X'.
This code may be preceded by a '+' character to indicate
that the component is a modification of a standard
component.
;
_item.name '_chem_comp.one_letter_code'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char1
loop_
_item_examples.case
_item_examples.detail
A
'alanine or adenine'
R
'arginine'
N
'asparagine'
D
'aspartic-acid'
C
'cysteine or cystine or cytosine'
Q
'glutamine'
E
'glutamic-acid'
G
'glycine or guanine'
H
'histidine'
I
'isoleucine'
L
'leucine'
K
'lysine'
M
'methionine'
F
'phenylalanine'
P
'proline'
S
'serine'
T
'threonine or thymine'
W
'tryptophan'
Y
'tyrosine'
V
'valine'
U
'uracil'
O
'water'
X
'other'
save__chem_comp.three_letter_code.
_item_description.description
;
For standard polymer components, the three-letter code for
the component. If there is not a standard three letter code
for this component, or if this is a non-polymer
component, the three-letter code should be given as 'UNK'.
This code may be preceded by a '+' character to indicate
that the component is a modification of a standard
component.
;
_item.name '_chem_comp.three_letter_code'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char3
loop_
_item_examples.case
_item_examples.detail
ALA
'alanine'
ARG
'arginine'
ASN
'asparagine'
ASP
'aspartic-acid'
ASX
'ambiguous asparagine/aspartic-acid'
CYS
'cysteine'
GLN
'glutamine'
GLU
'glutamic-acid'
GLY
'glycine'
HIS
'histidine'
ILE
'isoleucine'
LEU
'leucine'
LYS
'lysine'
MET
'methionine'
PHE
'phenylalanine'
PRO
'proline'
SER
'serine'
THR
'threonine'
TRP
'tryptophan'
TRY
'tyrosine'
VAL
'valine'
1MA
'1-methyladenosine'
5MC
'5-methycytosine'
OMC
'2(prime)-O-methycytodine'
1MG
'1-methyguanosine'
2MG
'N(2)-methyguanosine'
M2G
'N(2)-dimethyguanosine'
7MG
'7-methyguanosine'
0MG
'2(prime)-O-methyguanosine'
H2U
'diydrouridine'
5MU
'ribosylthymidine'
PSU
'pseudouridine'
ACE
'acetic acid'
FOR
'formic acid'
HOH
'water'
UNK
'other'
_item_description.description
;
For standard polymer components, the type of the monomer.
Note that monomers that will form polymers are of three types:
linking monomers, monomers with some type of N-terminal (or 5')
cap, and monomers with some type of C-terminal (or 3') cap.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp.type'
chem_comp
yes
'_chem_link.type_comp_1'
chem_link
yes
'_chem_link.type_comp_2'
chem_link
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_link.type_comp_1'
'_chem_comp.type'
'_chem_link.type_comp_2'
'_chem_comp.type'
_item_type.code uchar
loop_
_item_enumeration.value
'D-peptide linking'
'L-peptide linking'
'D-peptide NH3 amino terminus'
'L-peptide NH3 amino terminus'
'D-peptide COOH carboxy terminus'
'L-peptide COOH carboxy terminus'
'DNA linking'
'RNA linking'
'DNA OH 5 prime terminus'
'RNA OH 5 prime terminus'
'DNA OH 3 prime terminus'
'RNA OH 3 prime terminus'
'D-saccharide 1,4 and 1,4 linking'
'L-saccharide 1,4 and 1,4 linking'
'D-saccharide 1,4 and 1,6 linking'
'L-saccharide 1,4 and 1,6 linking'
'non-polymer'
'other'
save__chem_comp_angle.comp_id.
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_angle.comp_id'
_item.mandatory_code yes
save__chem_comp_angle.value_angle.
_item_description.description
;
The value that should be taken as the target value for the angle
associated with the specified atoms, expressed in degrees.
;
_item.name '_chem_comp_angle.value_angle'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
0.0
0.0
0.0
_item_related.related_name '_chem_comp_angle.value_angle_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'degrees'
save__chem_comp_angle.value_angle_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_angle.value_angle.
;
_item.name '_chem_comp_angle.value_angle_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
0.0
0.0
0.0
_item_related.related_name '_chem_comp_angle.value_angle'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'degrees'
save__chem_comp_angle.value_dist.
_item_description.description
;
The value that should be taken as the target value for the angle
associated with the specified atoms, expressed as the distance
between the atoms specified by _chem_comp_angle.atom_id_1 and
_chem_comp_angle.atom_id_3.
;
_item.name '_chem_comp_angle.value_dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_comp_angle.value_dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_angle.value_dist_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_angle.value_dist_esd.
;
_item.name '_chem_comp_angle.value_dist_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_comp_angle.value_dist'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_atom.alt_atom_id.
_item_description.description
;
An alternative identifier for the atom. This data item would be
used in cases where alternative nomenclatures exist for labeling
atoms in a group.
;
_item.name '_chem_comp_atom.alt_atom_id'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_description.description
;
The value of _chem_comp_atom.atom_id must uniquely identify
each atom in each monomer in the CHEM_COMP_ATOM list.
The atom identifiers need not be unique over all atoms in the
data block; they need only be unique for each atom in a
component.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_atom.atom_id'
chem_comp_atom
yes
'_atom_site.label_atom_id'
atom_site
no
'_chem_comp_angle.atom_id_1'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_2'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_3'
chem_comp_angle
yes
'_chem_comp_bond.atom_id_1'
chem_comp_bond
yes
'_chem_comp_bond.atom_id_2'
chem_comp_bond
yes
'_chem_comp_chir.atom_id'
chem_comp_chir
yes
'_chem_comp_chir_atom.atom_id'
chem_comp_chir_atom
yes
'_chem_comp_plane_atom.atom_id'
chem_comp_plane_atom
yes
'_chem_comp_tor.atom_id_1'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_2'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_3'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_4'
chem_comp_tor
yes
'_geom_angle.atom_site_label_atom_id_1'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_2'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_3'
geom_angle
no
'_geom_bond.atom_site_label_atom_id_1'
geom_bond
no
'_geom_bond.atom_site_label_atom_id_2'
geom_bond
no
'_geom_contact.atom_site_label_atom_id_1'
geom_contact
no
'_geom_contact.atom_site_label_atom_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_atom_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_atom_id'
struct_conn
yes
'_struct_conn.ptnr2_label_atom_id'
struct_conn
yes
'_struct_sheet_hbond.range_1_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_site_gen.label_atom_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_chir.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_chir_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_plane_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_4'
'_chem_comp_atom.atom_id'
'_geom_angle.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_4'
'_atom_site.label_atom_id'
'_struct_conn.ptnr1_label_atom_id'
'_atom_site.label_atom_id'
'_struct_conn.ptnr2_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_site_gen.label_atom_id'
'_atom_site.label_atom_id'
_item_type.code char
_item_description.description
;
The value of _chem_comp_atom.atom_id must uniquely identify
each atom in each monomer in the CHEM_COMP_ATOM list.
The atom identifiers need not be unique over all atoms in the
data block; they need only be unique for each atom in a
component.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_atom.atom_id'
chem_comp_atom
yes
'_atom_site.label_atom_id'
atom_site
no
'_chem_comp_angle.atom_id_1'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_2'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_3'
chem_comp_angle
yes
'_chem_comp_bond.atom_id_1'
chem_comp_bond
yes
'_chem_comp_bond.atom_id_2'
chem_comp_bond
yes
'_chem_comp_chir.atom_id'
chem_comp_chir
yes
'_chem_comp_chir_atom.atom_id'
chem_comp_chir_atom
yes
'_chem_comp_plane_atom.atom_id'
chem_comp_plane_atom
yes
'_chem_comp_tor.atom_id_1'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_2'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_3'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_4'
chem_comp_tor
yes
'_geom_angle.atom_site_label_atom_id_1'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_2'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_3'
geom_angle
no
'_geom_bond.atom_site_label_atom_id_1'
geom_bond
no
'_geom_bond.atom_site_label_atom_id_2'
geom_bond
no
'_geom_contact.atom_site_label_atom_id_1'
geom_contact
no
'_geom_contact.atom_site_label_atom_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_atom_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_atom_id'
struct_conn
yes
'_struct_conn.ptnr2_label_atom_id'
struct_conn
yes
'_struct_sheet_hbond.range_1_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_site_gen.label_atom_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_chir.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_chir_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_plane_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_4'
'_chem_comp_atom.atom_id'
'_geom_angle.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_4'
'_atom_site.label_atom_id'
'_struct_conn.ptnr1_label_atom_id'
'_atom_site.label_atom_id'
'_struct_conn.ptnr2_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_site_gen.label_atom_id'
'_atom_site.label_atom_id'
_item_type.code char
_item_description.description
;
The value of _chem_comp_atom.atom_id must uniquely identify
each atom in each monomer in the CHEM_COMP_ATOM list.
The atom identifiers need not be unique over all atoms in the
data block; they need only be unique for each atom in a
component.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_atom.atom_id'
chem_comp_atom
yes
'_atom_site.label_atom_id'
atom_site
no
'_chem_comp_angle.atom_id_1'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_2'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_3'
chem_comp_angle
yes
'_chem_comp_bond.atom_id_1'
chem_comp_bond
yes
'_chem_comp_bond.atom_id_2'
chem_comp_bond
yes
'_chem_comp_chir.atom_id'
chem_comp_chir
yes
'_chem_comp_chir_atom.atom_id'
chem_comp_chir_atom
yes
'_chem_comp_plane_atom.atom_id'
chem_comp_plane_atom
yes
'_chem_comp_tor.atom_id_1'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_2'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_3'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_4'
chem_comp_tor
yes
'_geom_angle.atom_site_label_atom_id_1'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_2'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_3'
geom_angle
no
'_geom_bond.atom_site_label_atom_id_1'
geom_bond
no
'_geom_bond.atom_site_label_atom_id_2'
geom_bond
no
'_geom_contact.atom_site_label_atom_id_1'
geom_contact
no
'_geom_contact.atom_site_label_atom_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_atom_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_atom_id'
struct_conn
yes
'_struct_conn.ptnr2_label_atom_id'
struct_conn
yes
'_struct_sheet_hbond.range_1_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_site_gen.label_atom_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_chir.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_chir_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_plane_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_4'
'_chem_comp_atom.atom_id'
'_geom_angle.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_4'
'_atom_site.label_atom_id'
'_struct_conn.ptnr1_label_atom_id'
'_atom_site.label_atom_id'
'_struct_conn.ptnr2_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_site_gen.label_atom_id'
'_atom_site.label_atom_id'
_item_type.code char
_item_description.description
;
The value of _chem_comp_atom.atom_id must uniquely identify
each atom in each monomer in the CHEM_COMP_ATOM list.
The atom identifiers need not be unique over all atoms in the
data block; they need only be unique for each atom in a
component.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_atom.atom_id'
chem_comp_atom
yes
'_atom_site.label_atom_id'
atom_site
no
'_chem_comp_angle.atom_id_1'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_2'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_3'
chem_comp_angle
yes
'_chem_comp_bond.atom_id_1'
chem_comp_bond
yes
'_chem_comp_bond.atom_id_2'
chem_comp_bond
yes
'_chem_comp_chir.atom_id'
chem_comp_chir
yes
'_chem_comp_chir_atom.atom_id'
chem_comp_chir_atom
yes
'_chem_comp_plane_atom.atom_id'
chem_comp_plane_atom
yes
'_chem_comp_tor.atom_id_1'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_2'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_3'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_4'
chem_comp_tor
yes
'_geom_angle.atom_site_label_atom_id_1'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_2'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_3'
geom_angle
no
'_geom_bond.atom_site_label_atom_id_1'
geom_bond
no
'_geom_bond.atom_site_label_atom_id_2'
geom_bond
no
'_geom_contact.atom_site_label_atom_id_1'
geom_contact
no
'_geom_contact.atom_site_label_atom_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_atom_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_atom_id'
struct_conn
yes
'_struct_conn.ptnr2_label_atom_id'
struct_conn
yes
'_struct_sheet_hbond.range_1_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_site_gen.label_atom_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_chir.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_chir_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_plane_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_4'
'_chem_comp_atom.atom_id'
'_geom_angle.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_4'
'_atom_site.label_atom_id'
'_struct_conn.ptnr1_label_atom_id'
'_atom_site.label_atom_id'
'_struct_conn.ptnr2_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_site_gen.label_atom_id'
'_atom_site.label_atom_id'
_item_type.code char
_item_description.description
;
The value of _chem_comp_atom.atom_id must uniquely identify
each atom in each monomer in the CHEM_COMP_ATOM list.
The atom identifiers need not be unique over all atoms in the
data block; they need only be unique for each atom in a
component.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_atom.atom_id'
chem_comp_atom
yes
'_atom_site.label_atom_id'
atom_site
no
'_chem_comp_angle.atom_id_1'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_2'
chem_comp_angle
yes
'_chem_comp_angle.atom_id_3'
chem_comp_angle
yes
'_chem_comp_bond.atom_id_1'
chem_comp_bond
yes
'_chem_comp_bond.atom_id_2'
chem_comp_bond
yes
'_chem_comp_chir.atom_id'
chem_comp_chir
yes
'_chem_comp_chir_atom.atom_id'
chem_comp_chir_atom
yes
'_chem_comp_plane_atom.atom_id'
chem_comp_plane_atom
yes
'_chem_comp_tor.atom_id_1'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_2'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_3'
chem_comp_tor
yes
'_chem_comp_tor.atom_id_4'
chem_comp_tor
yes
'_geom_angle.atom_site_label_atom_id_1'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_2'
geom_angle
no
'_geom_angle.atom_site_label_atom_id_3'
geom_angle
no
'_geom_bond.atom_site_label_atom_id_1'
geom_bond
no
'_geom_bond.atom_site_label_atom_id_2'
geom_bond
no
'_geom_contact.atom_site_label_atom_id_1'
geom_contact
no
'_geom_contact.atom_site_label_atom_id_2'
geom_contact
no
'_geom_torsion.atom_site_label_atom_id_1'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_2'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_3'
geom_torsion
no
'_geom_torsion.atom_site_label_atom_id_4'
geom_torsion
no
'_struct_conn.ptnr1_label_atom_id'
struct_conn
yes
'_struct_conn.ptnr2_label_atom_id'
struct_conn
yes
'_struct_sheet_hbond.range_1_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_1_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_beg_label_atom_id'
struct_sheet_hbond
yes
'_struct_sheet_hbond.range_2_end_label_atom_id'
struct_sheet_hbond
yes
'_struct_site_gen.label_atom_id'
struct_site_gen
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.label_atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_angle.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_bond.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_chir.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_chir_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_plane_atom.atom_id'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_1'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_2'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_3'
'_chem_comp_atom.atom_id'
'_chem_comp_tor.atom_id_4'
'_chem_comp_atom.atom_id'
'_geom_angle.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_angle.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_bond.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_contact.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_1'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_2'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_3'
'_atom_site.label_atom_id'
'_geom_torsion.atom_site_label_atom_id_4'
'_atom_site.label_atom_id'
'_struct_conn.ptnr1_label_atom_id'
'_atom_site.label_atom_id'
'_struct_conn.ptnr2_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_1_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_beg_label_atom_id'
'_atom_site.label_atom_id'
'_struct_sheet_hbond.range_2_end_label_atom_id'
'_atom_site.label_atom_id'
'_struct_site_gen.label_atom_id'
'_atom_site.label_atom_id'
_item_type.code char
_item_description.description
;
The net integer charge assigned to this atom. This is the
formal charge assignment normally found in chemical diagrams.
;
_item.name '_chem_comp_atom.charge'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value 0
loop_
_item_range.maximum
_item_range.minimum
6
6
6
-6
-6
-6
_item_type.code int
loop_
_item_examples.case
_item_examples.detail
1
'for an ammonium nitrogen'
-1
'for a chloride ion'
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_atom.comp_id'
_item.mandatory_code yes
save__chem_comp_atom.model_cartn_x.
_item_description.description
;
The x component of the coordinates for this atom in this
component specified as orthogonal Angstroms. The choice of
reference axis frame for the coordinates is arbitrary.
The set of coordinates input for the entity here is intended to
correspond to the atomic model used to generate restraints for
structure refinement, and not to atom sites in the _atom_site
list.
;
_item.name '_chem_comp_atom.model_cartn_x'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_y'
'_chem_comp_atom.model_cartn_z'
_item_related.related_name '_chem_comp_atom.model_cartn_x_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_atom.model_cartn_x_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_atom.model_cartn_x.
;
_item.name '_chem_comp_atom.model_cartn_x_esd'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate_esd'
_item_default.value 0.0
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_y_esd'
'_chem_comp_atom.model_cartn_z_esd'
_item_related.related_name '_chem_comp_atom.model_cartn_x'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_atom.model_cartn_y.
_item_description.description
;
The y component of the coordinates for this atom in this
component specified as orthogonal Angstroms. The choice of
reference axis frame for the coordinates is arbitrary.
The set of coordinates input for the entity here is intended to
correspond to the atomic model used to generate restraints for
structure refinement, and not to atom sites in the _atom_site
list.
;
_item.name '_chem_comp_atom.model_cartn_y'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_x'
'_chem_comp_atom.model_cartn_z'
_item_related.related_name '_chem_comp_atom.model_cartn_y_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_atom.model_cartn_y_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_atom.model_cartn_y.
;
_item.name '_chem_comp_atom.model_cartn_y_esd'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate_esd'
_item_default.value 0.0
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_x_esd'
'_chem_comp_atom.model_cartn_z_esd'
_item_related.related_name '_chem_comp_atom.model_cartn_y'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_atom.model_cartn_z.
_item_description.description
;
The x component of the coordinates for this atom in this
component specified as orthogonal Angstroms. The choice of
reference axis frame for the coordinates is arbitrary.
The set of coordinates input for the entity here is intended to
correspond to the atomic model used to generate restraints for
structure refinement, and not to atom sites in the _atom_site
list.
;
_item.name '_chem_comp_atom.model_cartn_z'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate'
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_x'
'_chem_comp_atom.model_cartn_y'
_item_related.related_name '_chem_comp_atom.model_cartn_z_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_atom.model_cartn_z_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_atom.model_cartn_z.
;
_item.name '_chem_comp_atom.model_cartn_z_esd'
_item.category_id _item.category_id
_item.mandatory_code no
_item_sub_category.id 'cartesian_coordinate_esd'
_item_default.value 0.0
loop_
_item_dependent.dependent_name
'_chem_comp_atom.model_cartn_x_esd'
'_chem_comp_atom.model_cartn_y_esd'
_item_related.related_name '_chem_comp_atom.model_cartn_z'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_atom.substruct_code.
_item_description.description
;
This data item assigns the atom to a substructure of the
component, if appropriate.
;
_item.name '_chem_comp_atom.substruct_code'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
main
'main chain of an amino acid'
side
'side chain of an amino acid'
base
'base of a nucleic acid'
phos
'phosphate of a nucleic acid'
sugar
'sugar of a nucleic acid'
none
'not appropriate for this monomer'
save__chem_comp_atom.type_symbol.
_item_description.description
;
This data item is a pointer to _atom_type.symbol in the
ATOM_TYPE category.
;
_item.name '_chem_comp_atom.type_symbol'
_item.mandatory_code yes
save__chem_comp_bond.atom_id_1.
_item_description.description
;
The id of the first of the two atoms that define the bond.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_bond.atom_id_1'
_item.mandatory_code yes
_item_dependent.dependent_name '_chem_comp_bond.atom_id_2'
save__chem_comp_bond.atom_id_2.
_item_description.description
;
The id of the second of the two atoms that define the bond.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_bond.atom_id_2'
_item.mandatory_code yes
_item_dependent.dependent_name '_chem_comp_bond.atom_id_1'
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_bond.comp_id'
_item.mandatory_code yes
save__chem_comp_bond.value_dist.
_item_description.description
;
The value that should be taken as the target for the chemical
bond associated with the specified atoms, expressed as a
distance.
;
_item.name '_chem_comp_bond.value_dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_comp_bond.value_dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_bond.value_dist_esd.
_item_description.description ; The estimated standard deviation of _chem_comp_bond.value_dist. ; _item.name '_chem_comp_bond.value_dist_esd' _item.category_id _item.category_id _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_bond.value_dist' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'angstroms'
save__chem_comp_bond.value_order.
_item_description.description
;
The value that should be taken as the target for the chemical
bond associated with the specified atoms, expressed as a bond
order.
;
_item.name '_chem_comp_bond.value_order'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value sing
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
sing
'single bond'
doub
'double bond'
trip
'triple bond'
quad
'quadruple bond'
arom
'aromatic bond'
poly
'polymeric bond'
delo
'delocalised double bond'
pi
'pi bond'
save__chem_comp_chir.atom_config.
_item_description.description ; The chiral configuration of the atom that is a chiral center. ; _item.name '_chem_comp_chir.atom_config' _item.category_id _item.category_id _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail R 'absolute configuration R' S 'absolute configuration S'
_item_description.description
;
The id of the atom that is a chiral center.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_chir.atom_id'
_item.mandatory_code yes
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_chir.comp_id'
_item.mandatory_code yes
_item_description.description
;
The value of _chem_comp_chir.id must uniquely identify a record
in the CHEM_COMP_CHIR list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_chir.id'
chem_comp_chir
yes
'_chem_comp_chir_atom.chir_id'
chem_comp_chir_atom
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_comp_chir_atom.chir_id'
'_chem_comp_chir.id'
_item_type.code char
save__chem_comp_chir.number_atoms_all.
_item_description.description
;
The total number of atoms bonded to the atom specified by
_chem_comp_chir.atom_id.
;
_item.name '_chem_comp_chir.number_atoms_all'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
save__chem_comp_chir.number_atoms_nh.
_item_description.description
;
The number of non-hydrogen atoms bonded to the atom specified by
_chem_comp_chir.atom_id.
;
_item.name '_chem_comp_chir.number_atoms_nh'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
save__chem_comp_chir.volume_flag.
_item_description.description
;
A flag to indicate whether a chiral volume should match the
standard value in both magnitude and sign, or in magnitude only.
;
_item.name '_chem_comp_chir.volume_flag'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
sign
'match magnitude and sign'
nosign
'match magnitude only'
save__chem_comp_chir.volume_three.
_item_description.description
;
The chiral volume V(c), for chiral centers that involve a chiral
atom bonded to three non-hydrogen atoms and one hydrogen atom.
V(c) = V1 * [ V2 X V3 ]
V1 = the vector distance from the atom specified by
_chem_comp_chir.atom_id to the first atom in the
CHEM_COMP_CHIR_ATOM list
V2 = the vector distance from the atom specified by
_chem_comp_chir.atom_id to the second atom in the
CHEM_COMP_CHIR_ATOM list
V3 = the vector distance from the atom specified by
_chem_comp_chir.atom_id to the third atom in the
CHEM_COMP_CHIR_ATOM list
* = the vector dot product
X = the vector cross product
;
_item.name '_chem_comp_chir.volume_three'
_item.category_id _item.category_id
_item.mandatory_code no
_item_related.related_name '_chem_comp_chir.volume_three_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_cubed'
save__chem_comp_chir.volume_three_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_chir.volume_three.
;
_item.name '_chem_comp_chir.volume_three_esd'
_item.category_id _item.category_id
_item.mandatory_code no
_item_related.related_name '_chem_comp_chir.volume_three'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms_cubed'
save__chem_comp_chir_atom.atom_id.
_item_description.description
;
The id of an atom bonded to the chiral atom.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_chir_atom.atom_id'
_item.mandatory_code yes
save__chem_comp_chir_atom.chir_id.
_item_description.description
;
This data item is a pointer to _chem_comp_chir.id in the
CHEM_COMP_CHIR category.
;
_item.name '_chem_comp_chir_atom.chir_id'
_item.mandatory_code yes
save__chem_comp_chir_atom.dev.
_item_description.description
;
The estimated standard deviation of the position of this atom
from the plane defined by all of the atoms in the plane.
;
_item.name '_chem_comp_chir_atom.dev'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_plane.comp_id.
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_plane.comp_id'
_item.mandatory_code yes
_item_description.description
;
The value of _chem_comp_plane.id must uniquely identify a record
in the CHEM_COMP_PLANE list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_plane.id'
chem_comp_plane
yes
'_chem_comp_plane_atom.plane_id'
chem_comp_plane_atom
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_comp_plane_atom.plane_id'
'_chem_comp_plane.id'
_item_type.code char
save__chem_comp_plane.number_atoms_all.
_item_description.description ; The total number of atoms in the plane. ; _item.name '_chem_comp_plane.number_atoms_all' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_comp_plane.number_atoms_nh.
_item_description.description ; The number of non-hydrogen atoms in the plane. ; _item.name '_chem_comp_plane.number_atoms_nh' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_comp_plane_atom.atom_id.
_item_description.description
;
The id of an atom involved in the plane.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_plane_atom.atom_id'
_item.mandatory_code yes
save__chem_comp_plane_atom.plane_id.
_item_description.description
;
This data item is a pointer to _chem_comp_plane.id in the
CHEM_COMP_PLANE category.
;
_item.name '_chem_comp_plane_atom.plane_id'
_item.mandatory_code yes
save__chem_comp_tor.atom_id_1.
_item_description.description
;
The id of the first of the four atoms that define the torsion
angle.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_tor.atom_id_1'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_comp_tor.atom_id_2'
'_chem_comp_tor.atom_id_3'
'_chem_comp_tor.atom_id_4'
save__chem_comp_tor.atom_id_2.
_item_description.description
;
The id of the second of the four atoms that define the torsion
angle.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_tor.atom_id_2'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_comp_tor.atom_id_1'
'_chem_comp_tor.atom_id_3'
'_chem_comp_tor.atom_id_4'
save__chem_comp_tor.atom_id_3.
_item_description.description
;
The id of the third of the four atoms that define the torsion
angle.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_tor.atom_id_3'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_comp_tor.atom_id_1'
'_chem_comp_tor.atom_id_2'
'_chem_comp_tor.atom_id_4'
save__chem_comp_tor.atom_id_4.
_item_description.description
;
The id of the fourth of the four atoms that define the torsion
angle.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
;
_item.name '_chem_comp_tor.atom_id_4'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_comp_tor.atom_id_1'
'_chem_comp_tor.atom_id_2'
'_chem_comp_tor.atom_id_3'
_item_description.description
;
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
;
_item.name '_chem_comp_tor.comp_id'
_item.mandatory_code yes
_item_description.description
;
The value of _chem_comp_tor.id must uniquely identify a
record in the CHEM_COMP_TOR list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_comp_tor.id'
chem_comp_tor
yes
'_chem_comp_tor_value.tor_id'
chem_comp_tor_value
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_comp_tor_value.tor_id'
'_chem_comp_tor.id'
_item_type.code char
save__chem_comp_tor_value.angle.
_item_description.description
;
A value that should be taken as a potential target value for the
torsion angle associated with the specified atoms, expressed in
degrees.
;
_item.name '_chem_comp_tor_value.angle'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
-180.0
-180.0
-180.0
_item_related.related_name '_chem_comp_tor_value.angle_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'degrees'
save__chem_comp_tor_value.angle_esd.
_item_description.description ; The estimated standard deviation of _chem_comp_tor_value.angle. ; _item.name '_chem_comp_tor_value.angle_esd' _item.category_id _item.category_id _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_comp_tor_value.angle' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'degrees'
save__chem_comp_tor_value.dist.
_item_description.description
;
A value that should be taken as a potential target value for the
torsion angle associated with the specified atoms, expressed as
the distance between the atoms specified by
_chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the
referenced record in the CHEM_COMP_TOR list. Note that the
torsion angle cannot be fully specified by a distance (for
instance, a torsion angle of -60 will yield the same distance as
a 60 degree angle). However the distance specification can be
useful for refinement in situations in which the angle is already
close to the desired value.
;
_item.name '_chem_comp_tor_value.dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_comp_tor_value.dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_comp_tor_value.dist_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_tor_value.dist_esd.
;
_item.name '_chem_comp_tor_value.dist_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_comp_tor_value.dist'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_comp_tor_value.tor_id.
_item_description.description
;
This data item is a pointer to _chem_comp_tor.id in the
CHEM_COMP_TOR category.
;
_item.name '_chem_comp_tor_value.tor_id'
_item.mandatory_code yes
_item_description.description
;
A description of special aspects of a linkage between
chemical components in the structure.
;
_item.name '_chem_link.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_description.description
;
The value of _chem_link.id must uniquely identify each
item in the CHEM_LINK list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_link.id'
chem_link
yes
'_chem_link_angle.link_id'
chem_link_angle
yes
'_chem_link_bond.link_id'
chem_link_bond
yes
'_chem_link_chir.link_id'
chem_link_chir
yes
'_chem_link_plane.link_id'
chem_link_plane
yes
'_chem_link_tor.link_id'
chem_link_tor
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_link_angle.link_id'
'_chem_link.id'
'_chem_link_bond.link_id'
'_chem_link.id'
'_chem_link_chir.link_id'
'_chem_link.id'
'_chem_link_plane.link_id'
'_chem_link.id'
'_chem_link_tor.link_id'
'_chem_link.id'
_item_type.code char
loop_
_item_examples.case
'peptide'
'oligosaccharide 1,4'
'DNA'
_item_description.description
;
The type of the first of the two components joined by the
linkage.
This data item is a pointer to _chem_comp.type in the CHEM_COMP
category.
;
_item.name '_chem_link.type_comp_1'
_item.mandatory_code yes
_item_description.description
;
The type of the second of the two components joined by the
linkage.
This data item is a pointer to _chem_comp.type in the CHEM_COMP
category.
;
_item.name '_chem_link.type_comp_2'
_item.mandatory_code yes
save__chem_link_angle.atom_1_comp_id.
_item_description.description
;
This data item indicates whether atom 1 is found in the first
or the second of the two component connected by the linkage.
;
_item.name '_chem_link_angle.atom_1_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_2_comp_id'
'_chem_link_angle.atom_3_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_angle.atom_2_comp_id.
_item_description.description
;
This data item indicates whether atom 2 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_angle.atom_2_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_1_comp_id'
'_chem_link_angle.atom_3_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_angle.atom_3_comp_id.
_item_description.description
;
This data item indicates whether atom 3 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_angle.atom_3_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_1_comp_id'
'_chem_link_angle.atom_2_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_angle.atom_id_1.
_item_description.description
;
The id of the first of the three atoms that define the angle.
As this data item does not point to a specific atom in a
specific component, it is not a child in the linkage sense.
;
_item.name '_chem_link_angle.atom_id_1'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_id_2'
'_chem_link_angle.atom_id_3'
_item_type.code char
save__chem_link_angle.atom_id_2.
_item_description.description
;
The id of the second of the three atoms that define the angle.
The second atom is taken to be the apex of the angle.
As this data item does not point to a specific atom in a
specific component, it is not a child in the linkage sense.
;
_item.name '_chem_link_angle.atom_id_2'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_id_1'
'_chem_link_angle.atom_id_3'
_item_type.code char
save__chem_link_angle.atom_id_3.
_item_description.description
;
The id of the third of the three atoms that define the angle.
As this data item does not point to a specific atom in a
specific component, it is not a child in the linkage sense.
;
_item.name '_chem_link_angle.atom_id_3'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_angle.atom_id_1'
'_chem_link_angle.atom_id_2'
_item_type.code char
save__chem_link_angle.link_id.
_item_description.description
;
This data item is a pointer to _chem_link.id in the CHEM_LINK
category.
;
_item.name '_chem_link_angle.link_id'
_item.mandatory_code yes
save__chem_link_angle.value_angle.
_item_description.description
;
The value that should be taken as the target value for the angle
associated with the specified atoms, expressed in degrees.
;
_item.name '_chem_link_angle.value_angle'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
0.0
0.0
0.0
_item_related.related_name '_chem_link_angle.value_angle_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'degrees'
save__chem_link_angle.value_angle_esd.
_item_description.description
;
The estimated standard deviation of
_chem_link_angle.value_angle.
;
_item.name '_chem_link_angle.value_angle_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
0.0
0.0
0.0
_item_related.related_name '_chem_link_angle.value_angle'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'degrees'
save__chem_link_angle.value_dist.
_item_description.description
;
The value that should be taken as the target value for the angle
associated with the specified atoms, expressed as the distance
between the atoms specified by _chem_comp_angle.atom_id_1 and
_chem_comp_angle.atom_id_3.
;
_item.name '_chem_link_angle.value_dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_angle.value_dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_link_angle.value_dist_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_angle.value_dist_esd.
;
_item.name '_chem_link_angle.value_dist_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_angle.value_dist'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_link_bond.atom_1_comp_id.
_item_description.description
;
This data item indicates whether atom 1 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_bond.atom_1_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_bond.atom_2_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_bond.atom_2_comp_id.
_item_description.description
;
This data item indicates whether atom 2 is found in the first
or the second of the two chemical components connected by
the linkage.
;
_item.name '_chem_link_bond.atom_2_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
_item_dependent.dependent_name '_chem_link_bond.atom_1_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_bond.atom_id_1.
_item_description.description
;
The id of the first of the two atoms that define the bond.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the
linkage sense.
;
_item.name '_chem_link_bond.atom_id_1'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_bond.atom_id_2'
_item_type.code char
save__chem_link_bond.atom_id_2.
_item_description.description
;
The id of the second of the two atoms that define the bond.
As this data item does not point to a specific atom in a
specific component, it is not a child in the linkage sense.
;
_item.name '_chem_link_bond.atom_id_2'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_dependent.dependent_name '_chem_link_bond.atom_id_1'
_item_type.code char
_item_description.description
;
This data item is a pointer to _chem_link.id in the CHEM_LINK
category.
;
_item.name '_chem_link_bond.link_id'
_item.mandatory_code yes
save__chem_link_bond.value_dist.
_item_description.description
;
The value that should be taken as the target for the chemical
bond associated with the specified atoms, expressed as a
distance.
;
_item.name '_chem_link_bond.value_dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_bond.value_dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_link_bond.value_dist_esd.
_item_description.description
;
The estimated standard deviation of
_chem_comp_bond.value_dist_esd.
;
_item.name '_chem_link_bond.value_dist_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_bond.value_dist'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_link_bond.value_order.
_item_description.description
;
The value that should be taken as the target for the chemical
bond associated with the specified atoms, expressed as a bond
order.
;
_item.name '_chem_link_bond.value_order'
_item.category_id _item.category_id
_item.mandatory_code no
_item_default.value sing
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
sing
'single bond'
doub
'double bond'
trip
'triple bond'
quad
'quadruple bond'
arom
'aromatic bond'
poly
'polymeric bond'
delo
'delocalised double bond'
pi
'pi bond'
save__chem_link_chir.atom_comp_id.
_item_description.description
;
This data item indicates whether the chiral atom is found in the
first or the second of the two component connected by the
linkage.
;
_item.name '_chem_link_chir.atom_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_chir.atom_config.
_item_description.description ; The chiral configuration of the atom that is a chiral center. ; _item.name '_chem_link_chir.atom_config' _item.category_id _item.category_id _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail R 'absolute configuration R' S 'absolute configuration S'
_item_description.description
;
The id of the atom that is a chiral center.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_chir.atom_id'
_item.mandatory_code yes
_item_type.code char
_item_description.description
;
The value of _chem_link_chir.id must uniquely identify a record
in the CHEM_LINK_CHIR list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_link_chir.id'
chem_link_chir
yes
'_chem_link_chir_atom.chir_id'
chem_link_chir_atom
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_link_chir_atom.chir_id'
'_chem_link_chir.id'
_item_type.code char
_item_description.description
;
This data item is a pointer to _chem_link.id in the CHEM_LINK
category.
;
_item.name '_chem_link_chir.link_id'
_item.mandatory_code yes
save__chem_link_chir.number_atoms_all.
_item_description.description
;
The total number of atoms bonded to the atom specified by
_chem_link_chir.atom_id.
;
_item.name '_chem_link_chir.number_atoms_all'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
save__chem_link_chir.number_atoms_nh.
_item_description.description
;
The number of non-hydrogen atoms bonded to the atom specified by
_chem_link_chir.atom_id.
;
_item.name '_chem_link_chir.number_atoms_nh'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
save__chem_link_chir.volume_flag.
_item_description.description
;
A flag to indicate whether a chiral volume should match the
standard value in both magnitude and sign, or in magnitude only.
;
_item.name '_chem_link_chir.volume_flag'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
sign
'match magnitude and sign'
nosign
'match magnitude only'
save__chem_link_chir.volume_three.
_item_description.description
;
The chiral volume V(c), for chiral centers that involve a chiral
atom bonded to three non-hydrogen atoms and one hydrogen atom.
V(c) = V1 * [ V2 X V3 ]
V1 = the vector distance from the atom specified by
_chem_link_chir.atom_id to the first atom in the
CHEM_LINK_CHIR_ATOM list
V2 = the vector distance from the atom specified by
_chem_link_chir.atom_id to the second atom in the
CHEM_LINK_CHIR_ATOM list
V3 = the vector distance from the atom specified by
_chem_link_chir.atom_id to the third atom in the
CHEM_LINK_CHIR_ATOM list
* = the vector dot product
X = the vector cross product
;
_item.name '_chem_link_chir.volume_three'
_item.category_id _item.category_id
_item.mandatory_code no
_item_related.related_name '_chem_link_chir.volume_three_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms_cubed'
save__chem_link_chir.volume_three_esd.
_item_description.description
;
The estimated standard deviation of
_chem_link_chir.volume_three.
;
_item.name '_chem_link_chir.volume_three_esd'
_item.category_id _item.category_id
_item.mandatory_code no
_item_related.related_name '_chem_link_chir.volume_three'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms_cubed'
save__chem_link_chir_atom.atom_comp_id.
_item_description.description
;
This data item indicates whether the atom bonded to a chiral
atom is found in the first or the second of the two components
connected by the linkage.
;
_item.name '_chem_link_chir_atom.atom_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_chir_atom.atom_id.
_item_description.description
;
The id of an atom bonded to the chiral atom.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_chir_atom.atom_id'
_item.mandatory_code yes
_item_type.code char
save__chem_link_chir_atom.chir_id.
_item_description.description
;
This data item is a pointer to _chem_link_chir.id in the
CHEM_LINK_CHIR category.
;
_item.name '_chem_link_chir_atom.chir_id'
_item.mandatory_code yes
save__chem_link_chir_atom.dev.
_item_description.description
;
The estimated standard deviation of the position of this atom
from the plane defined by all of the atoms in the plane.
;
_item.name '_chem_link_chir_atom.dev'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code float
_item_units.code 'angstroms'
_item_description.description
;
The value of _chem_link_plane.id must uniquely identify a record
in the CHEM_LINK_PLANE list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_link_plane.id'
chem_link_plane
yes
'_chem_link_plane_atom.plane_id'
chem_link_plane_atom
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_link_plane_atom.plane_id'
'_chem_link_plane.id'
_item_type.code char
save__chem_link_plane.link_id.
_item_description.description
;
This data item is a pointer to _chem_link.id in the CHEM_LINK
category.
;
_item.name '_chem_link_plane.link_id'
_item.mandatory_code yes
save__chem_link_plane.number_atoms_all.
_item_description.description ; The total number of atoms in the plane. ; _item.name '_chem_link_plane.number_atoms_all' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_link_plane.number_atoms_nh.
_item_description.description ; The number of non-hydrogen atoms in the plane. ; _item.name '_chem_link_plane.number_atoms_nh' _item.category_id _item.category_id _item.mandatory_code no _item_type.code int
save__chem_link_plane_atom.atom_comp_id.
_item_description.description
;
This data item indicates whether the atom in a plane is found in
the first or the second of the two components connected by the
linkage.
;
_item.name '_chem_link_plane_atom.atom_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_plane_atom.atom_id.
_item_description.description
;
The id of an atom involved in the plane.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_plane_atom.atom_id'
_item.mandatory_code yes
_item_type.code char
save__chem_link_plane_atom.plane_id.
_item_description.description
;
This data item is a pointer to _chem_link_plane.id in the
CHEM_LINK_PLANE category.
;
_item.name '_chem_link_plane_atom.plane_id'
_item.mandatory_code yes
save__chem_link_tor.atom_1_comp_id.
_item_description.description
;
This data item indicates whether atom 1 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_tor.atom_1_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_2_comp_id'
'_chem_link_tor.atom_3_comp_id'
'_chem_link_tor.atom_4_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_tor.atom_2_comp_id.
_item_description.description
;
This data item indicates whether atom 2 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_tor.atom_2_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_1_comp_id'
'_chem_link_tor.atom_3_comp_id'
'_chem_link_tor.atom_4_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_tor.atom_3_comp_id.
_item_description.description
;
This data item indicates whether atom 3 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_tor.atom_3_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_1_comp_id'
'_chem_link_tor.atom_2_comp_id'
'_chem_link_tor.atom_4_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_tor.atom_4_comp_id.
_item_description.description
;
This data item indicates whether atom 4 is found in the first
or the second of the two components connected by the linkage.
;
_item.name '_chem_link_tor.atom_4_comp_id'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_1_comp_id'
'_chem_link_tor.atom_2_comp_id'
'_chem_link_tor.atom_3_comp_id'
loop_
_item_enumeration.value
_item_enumeration.detail
1
'the atom is in component 1'
2
'the atom is in component 2'
_item_type.code ucode
save__chem_link_tor.atom_id_1.
_item_description.description
;
The id of the first of the four atoms that define the torsion
angle.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_tor.atom_id_1'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_id_2'
'_chem_link_tor.atom_id_3'
'_chem_link_tor.atom_id_4'
_item_type.code char
save__chem_link_tor.atom_id_2.
_item_description.description
;
The id of the second of the four atoms that define the torsion
angle.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_tor.atom_id_2'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_id_1'
'_chem_link_tor.atom_id_3'
'_chem_link_tor.atom_id_4'
_item_type.code char
save__chem_link_tor.atom_id_3.
_item_description.description
;
The id of the third of the four atoms that define the torsion
angle.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_tor.atom_id_3'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_id_1'
'_chem_link_tor.atom_id_2'
'_chem_link_tor.atom_id_4'
_item_type.code char
save__chem_link_tor.atom_id_4.
_item_description.description
;
The id of the fourth of the four atoms that define the torsion
angle.
As this data item does not point to a specific atom in a
specific chemical component, it is not a child in the linkage
sense.
;
_item.name '_chem_link_tor.atom_id_4'
_item.mandatory_code yes
loop_
_item_dependent.dependent_name
'_chem_link_tor.atom_id_1'
'_chem_link_tor.atom_id_2'
'_chem_link_tor.atom_id_3'
_item_type.code char
_item_description.description
;
The value of _chem_link_tor.id must uniquely identify a
record in the CHEM_LINK_TOR list.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chem_link_tor.id'
chem_link_tor
yes
'_chem_link_tor_value.tor_id'
chem_link_tor_value
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_chem_link_tor_value.tor_id'
'_chem_link_tor.id'
_item_type.code char
_item_description.description
;
This data item is a pointer to _chem_link.id in the CHEM_LINK
category.
;
_item.name '_chem_link_tor.link_id'
_item.mandatory_code yes
save__chem_link_tor_value.angle.
_item_description.description
;
A value that should be taken as a potential target value for the
torsion angle associated with the specified atoms, expressed in
degrees.
;
_item.name '_chem_link_tor_value.angle'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_range.maximum
_item_range.minimum
180.0
180.0
180.0
-180.0
-180.0
-180.0
_item_related.related_name '_chem_link_tor_value.angle_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'degrees'
save__chem_link_tor_value.angle_esd.
_item_description.description ; The estimated standard deviation of _chem_link_tor_value.angle. ; _item.name '_chem_link_tor_value.angle_esd' _item.category_id _item.category_id _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_link_tor_value.angle' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'degrees'
save__chem_link_tor_value.dist.
_item_description.description
;
A value that should be taken as a potential target value for the
torsion angle associated with the specified atoms, expressed as
the distance between the atoms specified by
_chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the
referenced record in the CHEM_LINK_TOR list. Note that the
torsion angle cannot be fully specified by a distance (for
instance, a torsion angle of -60 will yield the same distance as
a 60 degree angle). However the distance specification can be
useful for refinement in situations in which the angle is already
close to the desired value.
;
_item.name '_chem_link_tor_value.dist'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_tor_value.dist_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'angstroms'
save__chem_link_tor_value.dist_esd.
_item_description.description
;
The estimated standard deviation of
_chem_link_tor_value.dist_esd.
;
_item.name '_chem_link_tor_value.dist_esd'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_chem_link_tor_value.dist'
_item_related.function_code 'associated_value'
_item_type.code float
_item_units.code 'angstroms'
save__chem_link_tor_value.tor_id.
_item_description.description
;
This data item is a pointer to _chem_link_tor.id in the
CHEM_LINK_TOR category.
;
_item.name '_chem_link_tor_value.tor_id'
_item.mandatory_code yes
save__chemical.compound_source.
_item_description.description
;
Description of the source of the compound under study, or of the
parent molecule if a simple derivative is studied. This includes
the place of discovery for minerals or the actual source of a
natural product.
;
_item.name '_chemical.compound_source'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_compound_source'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
loop_
_item_examples.case
'From Norilsk (USSR)'
'Extracted from the bark of Cinchona Naturalis'
_item_description.description ; The melting point in degrees Kelvin of the crystal. ; _item.name '_chemical.melting_point' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_chemical_melting_point' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code 'kelvin'
_item_description.description ; Trivial name by which the compound is commonly known. ; _item.name '_chemical.name_common' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_chemical_name_common' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text _item_examples.case '1-bromoestradiol'
_item_description.description
;
Mineral name accepted by the International Mineralogical
Association. Use only for natural minerals. See also
_chemical.compound_source.
;
_item.name '_chemical.name_mineral'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_name_mineral'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'chalcopyrite'
save__chemical.name_structure_type.
_item_description.description
;
Commonly used structure-type name. Usually only applied to
minerals or inorganic compounds.
;
_item.name '_chemical.name_structure_type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_name_structure_type'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'perovskite'
'sphalerite'
'A15'
save__chemical.name_systematic.
_item_description.description ; IUPAC or Chemical Abstracts full name of compound. ; _item.name '_chemical.name_systematic' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_chemical_name_systematic' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text _item_examples.case '1-bromoestra-1,3,5(10)-triene-3,17\b-diol'
save__chemical_conn_atom.charge.
_item_description.description
;
The net integer charge assigned to this atom. This is the
formal charge assignment normally found in chemical diagrams.
;
_item.name '_chemical_conn_atom.charge'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_conn_atom_charge'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value 0
loop_
_item_range.maximum
_item_range.minimum
6
6
6
-6
-6
-6
_item_type.code int
loop_
_item_examples.case
_item_examples.detail
1
'for an ammonium nitrogen'
-1
'for a chloride ion'
save__chemical_conn_atom.display_x.
_item_description.description
;
The 2D Cartesian x coordinate of the position of this atom in a
recognisable chemical diagram. The coordinate origin is at the
lower left corner, the x axis is horizontal and the y axis
is vertical. The coordinates must lie in the range 0.0 to 1.0.
These coordinates can be obtained from projections of a suitable
uncluttered view of the molecular structure. If absent, values
will be assigned by the journals' or database staff.
;
_item.name '_chemical_conn_atom.display_x'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_conn_atom_display_x'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_dependent.dependent_name '_chemical_conn_atom.display_y'
loop_
_item_range.maximum
_item_range.minimum
1.0
1.0
1.0
0.0
0.0
0.0
_item_type.code float
save__chemical_conn_atom.display_y.
_item_description.description
;
The 2D Cartesian y coordinate of the position of this atom in a
recognisable chemical diagram. The coordinate origin is at the
lower left corner, the x axis is horizontal and the y axis
is vertical. The coordinates must lie in the range 0.0 to 1.0.
These coordinates can be obtained from projections of a suitable
uncluttered view of the molecular structure. If absent, values
will be assigned by the journals' or database staff.
;
_item.name '_chemical_conn_atom.display_y'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_conn_atom_display_y'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_dependent.dependent_name '_chemical_conn_atom.display_x'
loop_
_item_range.maximum
_item_range.minimum
1.0
1.0
1.0
0.0
0.0
0.0
_item_type.code float
_item_description.description ; The Number of Connected Atoms excluding terminal hydrogen atoms. ; _item.name '_chemical_conn_atom.NCA' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_NCA' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int
_item_description.description
;
The total number of hydrogen atoms attached to this atom,
regardless of whether they are included in the refinement or
the ATOM_SITE list. This number will be the same as
_atom_site.attached_hydrogens only if none of the hydrogen
atoms appear in the ATOM_SITE list.
;
_item.name '_chemical_conn_atom.NH'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_conn_atom_NH'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0
0
0
_item_type.code int
save__chemical_conn_atom.number.
_item_description.description
;
The chemical sequence number to be associated with this atom.
Within an ATOM_SITE list this number must match with one of
the _atom_site.chemical_conn_number values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chemical_conn_atom.number'
chemical_conn_atom
yes
'_atom_site.chemical_conn_number'
atom_site
no
'_chemical_conn_bond.atom_1'
chemical_conn_bond
yes
'_chemical_conn_bond.atom_2'
chemical_conn_bond
yes
_item_aliases.alias_name '_chemical_conn_atom_number'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.chemical_conn_number'
'_chemical_conn_atom.number'
'_chemical_conn_bond.atom_1'
'_chemical_conn_atom.number'
'_chemical_conn_bond.atom_2'
'_chemical_conn_atom.number'
loop_
_item_range.maximum
_item_range.minimum
.
1
1
1
_item_type.code int
save__chemical_conn_atom.number.
_item_description.description
;
The chemical sequence number to be associated with this atom.
Within an ATOM_SITE list this number must match with one of
the _atom_site.chemical_conn_number values.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_chemical_conn_atom.number'
chemical_conn_atom
yes
'_atom_site.chemical_conn_number'
atom_site
no
'_chemical_conn_bond.atom_1'
chemical_conn_bond
yes
'_chemical_conn_bond.atom_2'
chemical_conn_bond
yes
_item_aliases.alias_name '_chemical_conn_atom_number'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_linked.child_name
_item_linked.parent_name
'_atom_site.chemical_conn_number'
'_chemical_conn_atom.number'
'_chemical_conn_bond.atom_1'
'_chemical_conn_atom.number'
'_chemical_conn_bond.atom_2'
'_chemical_conn_atom.number'
loop_
_item_range.maximum
_item_range.minimum
.
1
1
1
_item_type.code int
save__chemical_conn_atom.type_symbol.
_item_description.description
;
This data item is a pointer to _atom_type.symbol in the
ATOM_TYPE category.
;
_item.name '_chemical_conn_atom.type_symbol'
_item.mandatory_code yes
_item_aliases.alias_name '_chemical_conn_atom_type_symbol'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
save__chemical_conn_bond.atom_1.
_item_description.description
;
This data item is a pointer to _chemical_conn_atom.number in the
CHEMICAL_CONN_ATOM category.
;
_item.name '_chemical_conn_bond.atom_1'
_item.mandatory_code yes
_item_aliases.alias_name '_chemical_conn_bond_atom_1'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_dependent.dependent_name '_chemical_conn_bond.atom_2'
save__chemical_conn_bond.atom_2.
_item_description.description
;
This data item is a pointer to _chemical_conn_atom.number in the
CHEMICAL_CONN_ATOM category.
;
_item.name '_chemical_conn_bond.atom_2'
_item.mandatory_code yes
_item_aliases.alias_name '_chemical_conn_bond_atom_2'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_dependent.dependent_name '_chemical_conn_bond.atom_1'
save__chemical_conn_bond.type.
_item_description.description
;
The chemical bond type associated with the connection between
the two sites _chemical_conn_bond.atom_1 and *_2.
;
_item.name '_chemical_conn_bond.type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_conn_bond_type'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_default.value sing
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
sing
'single bond'
doub
'double bond'
trip
'triple bond'
quad
'quadruple bond'
arom
'aromatic bond'
poly
'polymeric bond'
delo
'delocalised double bond'
pi
'pi bond'
save__chemical_formula.analytical.
_item_description.description
;
Formula determined by standard chemical analysis including trace
elements. See the CHEMICAL_FORMULA category description for
rules for writing chemical formulae. Parentheses are used only
for e.s.d.'s.
;
_item.name '_chemical_formula.analytical'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_formula_analytical'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'Fe2.45(2) Ni1.60(3) S4'
save__chemical_formula.moiety.
_item_description.description
;
Formula with each discrete bonded residue or ion shown as a
separate moiety. See the CHEMICAL_FORUMULA category description
for rules for writing chemical formulae. In addition to the
general formulae requirements, the following rules apply:
1. Moieties are separated by commas ','.
2. The order of elements within a moiety follows general rule
5 in _chemical_formula.appendix.
3. Parentheses are not used within moieties but may surround
a moiety. Parentheses may not be nested.
4. Charges should be placed at the end of the moiety. The
charge '+' or '-' may be preceded by a numerical multiplier
and should be separated from the last (element symbol +
count) by a space. Pre- or post-multipliers may be used for
individual moieties.
;
_item.name '_chemical_formula.moiety'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_formula_moiety'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'C7 H4 Cl Hg N O3 S'
'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-'
'C12 H16 N2 O6, 5(H2 O1)'
"(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"
save__chemical_formula.structural.
_item_description.description
;
See the CHEMICAL_FORMULA category description for the rules for
writing chemical formulae for inorganics, organometallics, metal
complexes etc., in which bonded groups are preserved as
discrete entities within parentheses, with post-multipliers as
required. The order of the elements should give as much
information as possible about the chemical structure.
Parentheses may be used and nested as required. This formula
should correspond to the structure as actually reported, i.e.
trace elements not included in atom type and atom site data
should not be included in this formula (see also
_chemical_formula.analytical).
;
_item.name '_chemical_formula.structural'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_formula_structural'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'Ca ((Cl O3)2 O)2 (H2 O)6'
'(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2'
_item_description.description
;
See the CHEMICAL_FORMULA category description for the rules
for writing chemical formulae in which all discrete bonded
residues and ions are summed over the constituent elements,
following the ordering given in general rule 5 in the
CHEMICAL_FORMULA category description. Parentheses are not
normally used.
;
_item.name '_chemical_formula.sum'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_formula_sum'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'C18 H19 N7 O8 S'
save__chemical_formula.weight.
_item_description.description
;
Formula mass in daltons. This mass should correspond to the
formulae given under _chemical_formula.structural,
chemical_formula.moiety or chemical_forumula.sum and,
together with the Z value and cell parameters, should
yield the density given as _exptl_crystal.density_diffrn.
;
_item.name '_chemical_formula.weight'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_chemical_formula_weight'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
1.0
1.0
1.0
_item_type.code float
save__chemical_formula.weight_meas.
_item_description.description ; Formula mass in daltons measured by a non-diffraction experiment. ; _item.name '_chemical_formula.weight_meas' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_weight_meas' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float
_item_description.description
;
Abstract for the citation. This will be used most when the
citation is extracted from a bibliographic database that
contains full text or abstract information.
;
_item.name '_citation.abstract'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
save__citation.book_coden_ISBN.
_item_description.description
;
The International Standard Book Number (ISBN) code assigned to
the book cited; relevant for book chapters.
;
_item.name '_citation.book_coden_ISBN'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
save__citation.book_publisher.
_item_description.description
;
The name and location of the publisher of the citation; relevant
for book chapters.
;
_item.name '_citation.book_publisher'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case 'John Wiley and Sons, New York'
_item_description.description
;
The title of the book in which the citation appeared; relevant
for book chapters.
;
_item.name '_citation.book_title'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
save__citation.coordinate_linkage.
_item_description.description
;
_citation.coordinate_linkage states whether or not this citation
is concerned with precisely the set of coordinates given in the
data block. If, for instance, the publication described the same
structure, but the coordinates had undergone further refinement
prior to creation of the data block, the value of this data item
would be no.
;
_item.name '_citation.coordinate_linkage'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code ucode
loop_
_item_enumeration.value
_item_enumeration.detail
no
'citation not directly linked to coordinates'
n
'abbreviation for "no"'
yes
'citation directly linked to coordinates'
y
'abbreviation for "yes"'
_item_description.description
;
The country of publication; relevant for both journal articles
and book chapters.
;
_item.name '_citation.country'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_description.description
;
A description of special aspects that describe the relationship
of the contents of the data block to the literature item cited.
;
_item.name '_citation.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
;
citation relates to this precise
coordinate set
;
;
citation relates to earlier low-resolution
structure
;
;
citation relates to further refinement of
structure reported in citation 2
;
_item_description.description
;
The value of _citation.id must uniquely identify a record in the
CITATION list.
The _citation.id 'primary' should be used to indicate the
citation that the author(s) consider to be the most pertinent to
the contents of the data block.
Note that this item need not be a number; it can be any unique
identifier.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_citation.id'
citation
yes
'_citation_author.citation_id'
citation_author
yes
'_citation_editor.citation_id'
citation_editor
yes
'_comp_prog.citation_id'
comp_prog
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_citation_author.citation_id'
'_citation.id'
'_citation_editor.citation_id'
'_citation.id'
'_comp_prog.citation_id'
'_citation.id'
_item_type.code char
loop_
_item_examples.case
'primary'
'1'
'2'
save__citation.journal_abbrev.
_item_description.description
;
Abbreviated name of the journal cited; abbreviations are
according to the rules of ??
;
_item.name '_citation.journal_abbrev'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case 'J. Mol. Biol.'
save__citation.journal_coden_ASTM.
_item_description.description
;
The American Society for Testing of Materials (ASTM) code
assigned to the journal cited; relevant for journal articles.
;
_item.name '_citation.journal_coden_ASTM'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
save__citation.journal_coden_ISSN.
_item_description.description
;
The International Standard Serial Number (ISSN) code assigned to
the journal cited; relevant for journal articles.
;
_item.name '_citation.journal_coden_ISSN'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
save__citation.journal_coden_PDB.
_item_description.description
;
The Protein Data Bank (PDB) code assigned to the journal cited;
relevant for journal articles.
;
_item.name '_citation.journal_coden_PDB'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case '070'
_item_description.description ; Full name of the journal cited; relevant for journal articles. ; _item.name '_citation.journal_full' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text _item_examples.case 'Journal of Molecular Biology'
_item_description.description
;
Issue number of the journal cited; relevant for journal
articles.
;
_item.name '_citation.journal_issue'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case '2'
save__citation.journal_volume.
_item_description.description
;
Volume number of the journal cited; relevant for journal
articles.
;
_item.name '_citation.journal_volume'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_examples.case '174'
_item_description.description ; Language in which the citation appears. ; _item.name '_citation.language' _item.category_id _item.category_id _item.mandatory_code no _item_type.code char _item_examples.case 'german'
_item_description.description
;
Accession number used by Medline to categorize a specific
bibliographic entry.
;
_item.name '_citation.Medline_AN'
_item.category_id _item.category_id
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum
.
1
1
1
_item_type.code int
_item_examples.case 89064067
_item_description.description
;
The first page of the citation; relevant for journal
articles and book chapters.
;
_item.name '_citation.page_first'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_description.description
;
The last page of the citation; relevant for journal
articles and book chapters.
;
_item.name '_citation.page_last'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
_item_description.description
;
The title of the citation; relevant for both journal articles
and book chapters.
;
_item.name '_citation.title'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case
;
Structure of Blah-Blah at 2.1 \%Angstr\"om
Resolution.
;
_item_description.description
;
The year of the citation; relevant for both journal articles
and book chapters.
;
_item.name '_citation.year'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
_item_examples.case 1984
save__citation_author.citation_id.
_item_description.description
;
This data item is a pointer to _citation.id in the CITATION
category.
;
_item.name '_citation_author.citation_id'
_item.mandatory_code yes
_item_description.description
;
Name of an author of the citation; relevant for both journal
articles and book chapters.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_item.name '_citation_author.name'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_type.code char
loop_
_item_examples.case
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
save__citation_author.ordinal.
_item_description.description
;
This data item defines the order of the author's name in the
list of authors of a citation.
;
_item.name '_citation_author.ordinal'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
save__citation_editor.citation_id.
_item_description.description
;
This data item is a pointer to _citation.id in the CITATION
category.
;
_item.name '_citation_editor.citation_id'
_item.mandatory_code yes
_item_description.description
;
Names of an editor of the citation; relevant for book chapters.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_item.name '_citation_editor.name'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
loop_
_item_examples.case
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_item_description.description
;
This data item is a pointer to _citation.id in the CITATION
category.
;
_item.name '_comp_prog.citation_id'
_item.mandatory_code yes
_item_description.description ; The common name for the computer program. ; _item.name '_comp_prog.name' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Merlot' 'O' 'Xengen' 'X-plor'
_item_description.description ; The task for which the computer program was employed. ; _item.name '_comp_prog.task' _item.category_id _item.category_id _item.mandatory_code no _item_type.code uchar loop_ _item_enumeration.value 'cell refinement' 'data collection' 'data reduction' 'molecular graphics' 'phasing averaging' 'phasing MAD' 'phasing MIR' 'phasing MR' 'publication material' 'structure refinement'
_item_description.description ; The version of the computer program. ; _item.name '_comp_prog.version' _item.category_id _item.category_id _item.mandatory_code no _item_type.code char
save__computing.cell_refinement.
_item_description.description
;
Software used in refining the cell.
Give the program or package name and a brief reference.
;
_item.name '_computing.cell_refinement'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_cell_refinement'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'CAD4 (Enraf Nonius)'
save__computing.data_collection.
_item_description.description
;
Software used for data collection.
Give the program or package name and a brief reference.
;
_item.name '_computing.data_collection'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_data_collection'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'CAD4 (Enraf Nonius)'
save__computing.data_reduction.
_item_description.description
;
Software used for data reduction.
Give the program or package name and a brief reference.
;
_item.name '_computing.data_reduction'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_data_reduction'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)'
save__computing.molecular_graphics.
_item_description.description
;
Software used for molecular graphics.
Give the program or package name and a brief reference.
;
_item.name '_computing.molecular_graphics'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_molecular_graphics'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)'
save__computing.publication_material.
_item_description.description
;
Software used for generating material for publication.
Give the program or package name and a brief reference.
;
_item.name '_computing.publication_material'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_publication_material'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
save__computing.structure_refinement.
_item_description.description
;
Software used for refinement of the structure.
Give the program or package name and a brief reference.
;
_item.name '_computing.structure_refinement'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_structure_refinement'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'SHELX85 (Sheldrick, 1985)'
'X-PLOR (Brunger, 198?)'
save__computing.structure_solution.
_item_description.description
;
Software used for solution of the structure.
Give the program or package name and a brief reference.
;
_item.name '_computing.structure_solution'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_computing_structure_solution'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'SHELX85 (Sheldrick, 1985)'
_item_description.description ; The code assigned by Chemical Abstracts. ; _item.name '_database.code_CAS' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_database_code_CAS' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' 'replacedby' '_database_2.database_code' 'replacedby' _item_type.code char
_item_description.description
;
The code assigned by Cambridge Structural Database (organic and
metal-organic compounds).
;
_item.name '_database.code_CSD'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_database_code_CSD'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_database_2.database_id'
'replacedby'
'_database_2.database_code'
'replacedby'
_item_type.code char
_item_description.description ; The code assigned by the Inorganic Crystal Structure Data Base. ; _item.name '_database.code_ICSD' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_database_code_ICSD' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' 'replacedby' '_database_2.database_code' 'replacedby' _item_type.code char
_item_description.description ; The code assigned by the Metals Data File (metal structures). ; _item.name '_database.code_MDF' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_database_code_MDF' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' 'replacedby' '_database_2.database_code' 'replacedby' _item_type.code char
_item_description.description
;
The code assigned by the NBS (NIST) Crystal Data Database
(lattice parameters).
;
_item.name '_database.code_NBS'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_database_code_NBS'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_related.related_name
_item_related.function_code
'_database_2.database_id'
'replacedby'
'_database_2.database_code'
'replacedby'
_item_type.code char
_item_description.description ; The code assigned by the Powder Diffraction File (JCPDS/ICDD). ; _item.name '_database.code_PDF' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_database_code_PDF' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' 'replacedby' '_database_2.database_code' 'replacedby' _item_type.code char
_item_description.description
;
The ASTM coden for a journal as given in the Chemical Source
List.
;
_item.name '_database.journal_ASTM'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_database_journal_ASTM'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
_item_description.description ; The journal code used in the Cambridge Structural Database. ; _item.name '_database.journal_CSD' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_database_journal_CSD' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code char
save__database_2.database_code.
_item_description.description
;
The code assigned by the database identified in
_database_2.database_id.
;
_item.name '_database_2.database_code'
_item.category_id _item.category_id
_item.mandatory_code yes
loop_
_item_related.related_name
_item_related.function_code
'_database.code_CAS'
'replaces'
'_database.code_CSD'
'replaces'
'_database.code_ICSD'
'replaces'
'_database.code_MDF'
'replaces'
'_database.code_NBS'
'replaces'
'_database.code_PDF'
'replaces'
_item_type.code char
loop_
_item_examples.case
1ABC
ABCDEF
_item_description.description ; An abbreviation that identifies the database. ; _item.name '_database_2.database_id' _item.category_id _item.category_id _item.mandatory_code yes loop_ _item_related.related_name _item_related.function_code '_database.code_CAS' 'replaces' '_database.code_CSD' 'replaces' '_database.code_ICSD' 'replaces' '_database.code_MDF' 'replaces' '_database.code_NBS' 'replaces' '_database.code_PDF' 'replaces' _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail CAS ; Chemical Abstracts ; CSD ; Cambridge Structural Database (organic and metal-organic compounds) ; ICSD ; Inorganic Crystal Structure Data Base ; MDF ; Metals Data File (metal structures) ; NDB ; Nucleic Acid Database ; NBS ; NBS (NIST) Crystal Data Database (lattice parameters) ; PDB ; Protein Data Bank ; PDF ; Powder Diffraction File (JCPDS/ICDD) ;
save__database_pdb_matrix.origx[1][1].
_item_description.description ; The [1][1] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[1][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[1][2].
_item_description.description ; The [1][2] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[1][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[1][3].
_item_description.description ; The [1][3] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[1][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[2][1].
_item_description.description ; The [2][1] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[2][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[2][2].
_item_description.description ; The [2][2] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[2][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[2][3].
_item_description.description ; The [2][3] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[2][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[3][1].
_item_description.description ; The [3][1] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[3][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[3][2].
_item_description.description ; The [3][2] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[3][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx[3][3].
_item_description.description ; The [1][1] element of the PDB ORIGX matrix. ; _item.name '_database_pdb_matrix.origx[3][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.origx_vector[1].
_item_description.description ; The [1] element of the PDB ORIGX vector. ; _item.name '_database_pdb_matrix.origx_vector[1]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
save__database_pdb_matrix.origx_vector[2].
_item_description.description ; The [2] element of the PDB ORIGX vector. ; _item.name '_database_pdb_matrix.origx_vector[2]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
save__database_pdb_matrix.origx_vector[3].
_item_description.description ; The [3] element of the PDB ORIGX vector. ; _item.name '_database_pdb_matrix.origx_vector[3]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
save__database_pdb_matrix.scale[1][1].
_item_description.description ; The [1][1] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[1][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[1][2].
_item_description.description ; The [1][2] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[1][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[1][3].
_item_description.description ; The [1][3] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[1][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[2][1].
_item_description.description ; The [2][1] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[2][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[2][2].
_item_description.description ; The [2][2] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[2][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[2][3].
_item_description.description ; The [2][3] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[2][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[3][1].
_item_description.description ; The [3][1] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[3][1]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[3][2].
_item_description.description ; The [3][2] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[3][2]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale[3][3].
_item_description.description ; The [1][1] element of the PDB SCALE matrix. ; _item.name '_database_pdb_matrix.scale[3][3]' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float
save__database_pdb_matrix.scale_vector[1].
_item_description.description ; The [1] element of the PDB SCALE vector. ; _item.name '_database_pdb_matrix.scale_vector[1]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
save__database_pdb_matrix.scale_vector[2].
_item_description.description ; The [2] element of the PDB SCALE vector. ; _item.name '_database_pdb_matrix.scale_vector[2]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
save__database_pdb_matrix.scale_vector[3].
_item_description.description ; The [3] element of the PDB SCALE vector. ; _item.name '_database_pdb_matrix.scale_vector[3]' _item.category_id _item.category_id _item.mandatory_code no _item_type.code float _item_default.value 0.0 _item_sub_category.id vector
_item_description.description ; A unique identifier for the PDB remark record. ; _item.name '_database_PDB_remark.id' _item.category_id _item.category_id _item.mandatory_code yes _item_type.code int
save__database_PDB_remark.text.
_item_description.description ; The full text of the PDB remark record. ; _item.name '_database_PDB_remark.text' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text
save__database_PDB_rev.author_name.
_item_description.description
;
The name of the person responsible for submitting this revision
to the PDB.
The family name(s) followed by a comma, precedes the first
name(s) or initial(s).
;
_item.name '_database_PDB_rev.author_name'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
loop_
_item_examples.case
'Bleary, Percival R.'
"O'Neil, F.K."
'Van den Bossche, G.'
'Yang, D.-L.'
'Simonov, Yu.A'
_item_description.description ; Date the PDB revision took place. Taken from the REVDAT record. ; _item.name '_database_PDB_rev.date' _item.category_id _item.category_id _item.mandatory_code no _item_type.code yyyy-mm-dd
save__database_PDB_rev.date_original.
_item_description.description
;
Date the entry first entered the PDB database in the form:
yyyy-mm-dd. Taken from the PDB HEADER record.
;
_item.name '_database_PDB_rev.date_original'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code yyyy-mm-dd
_item_examples.case '1980-08-21'
save__database_PDB_rev.mod_type.
_item_description.description
;
Taken from the REVDAT record. Refer to the Protein Data Bank
format description for details.
;
_item.name '_database_PDB_rev.mod_type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code int
loop_
_item_enumeration.value
_item_enumeration.detail
0
'initial entry'
1
'all other types of modification'
2
'modifications to CONECT records'
3
;
modifications affecting the coordinates
or their transforms (CRYST1, ORIGX, SCALE,
MTRIX, TVECT, ATOM, HETATM, SIGATM
records)
;
_item_description.description
;
The value of _database_PDB_rev.num must uniquely and
sequentially identify a record in the _database_PDB_rev. list.
Note that this item must be a number, and that modification
numbers will be assigned in increasing numerical order.
;
loop_
_item.name
_item.category_id
_item.mandatory_code
'_database_PDB_rev.num'
database_PDB_rev
yes
'_database_PDB_rev_record.rev_num'
database_PDB_rev_record
yes
loop_
_item_linked.child_name
_item_linked.parent_name
'_database_PDB_rev_record.rev_num'
'_database_PDB_rev.num'
_item_type.code int
save__database_PDB_rev.replaced_by.
_item_description.description
;
The PDB code for a subsequent PDB entry that replaced the
PDB file corresponding to this data block.
;
_item.name '_database_PDB_rev.replaced_by'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
save__database_PDB_rev.replaces.
_item_description.description
;
The PDB code for a previous PDB entry that was replaced by
the PDB file corresponding to this data block.
;
_item.name '_database_PDB_rev.replaces'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code char
save__database_PDB_rev.status.
_item_description.description
;
This definition is preliminary - need to consult with PDB about
what they need here.
;
_item.name '_database_PDB_rev.status'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code uchar
loop_
_item_enumeration.value
'in preparation'
'prerelease'
'full release'
'obsolete'
save__database_PDB_rev_record.details.
_item_description.description
;
A description of special aspects of the revision of records in
this PDB entry.
;
_item.name '_database_PDB_rev_record.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'Based on new data from author'
'For consistency with 1995-08-04 style-guide'
'For consistency with structural class'
save__database_PDB_rev_record.rev_num.
_item_description.description
;
This data item is a pointer to _database_PDB_rev.num in the
DATABASE_PDB_REV category.
;
_item.name '_database_PDB_rev_record.rev_num'
_item.mandatory_code yes
save__database_PDB_rev_record.type.
_item_description.description
;
The types of records that were changed in this revision to a
PDB entry.
;
_item.name '_database_PDB_rev_record.type'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_type.code char
loop_
_item_examples.case
'CRYST1'
'SCALE'
'MTRIX'
'ATOM'
'HETATM'
save__diffrn.ambient_environment.
_item_description.description ; The gas or liquid surrounding the sample, if not air or vacuum. ; _item.name '_diffrn.ambient_environment' _item.category_id _item.category_id _item.mandatory_code no _item_type.code char
save__diffrn.ambient_pressure.
_item_description.description
;
The pressure in kilopascals at which the diffraction data were
measured.
;
_item.name '_diffrn.ambient_pressure'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_ambient_pressure'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_diffrn.ambient_pressure_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'kilopascals'
save__diffrn.ambient_pressure_esd.
_item_description.description ; The estimated standard deviation of _diffrn.ambient_pressure. ; _item.name '_diffrn.ambient_pressure_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_diffrn.ambient_pressure' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'kilopascals'
_item_description.description
;
The mean temperature in degrees Kelvin at which the diffraction
data were measured.
;
_item.name '_diffrn.ambient_temp'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_ambient_temperature'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_related.related_name '_diffrn.ambient_temp_esd'
_item_related.function_code 'associated_esd'
_item_type.code float
_item_type_conditions.code esd
_item_units.code 'kelvin'
save__diffrn.ambient_temp_esd.
_item_description.description ; The estimated standard deviation of _diffrn.ambient_temp. ; _item.name '_diffrn.ambient_temp_esd' _item.category_id _item.category_id _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_diffrn.ambient_temp' _item_related.function_code 'associated_value' _item_type.code float _item_units.code 'kelvin'
_item_description.description
;
The physical device used to support the crystal during data
collection.
;
_item.name '_diffrn.crystal_support'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'glass capillary'
'quartz capillary'
'fiber'
'metal loop'
save__diffrn.crystal_treatment.
_item_description.description
;
Remarks about how the crystal was treated prior to data
collection. Particularly relevant when data were measured at
low temperature.
;
_item.name '_diffrn.crystal_treatment'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'equilibrated in hutch for 24 hours'
'flash frozen in liquid nitrogen'
'slow cooled with direct air stream'
_item_description.description
;
Special details of the diffraction measurement process. Should
include information about source instability, crystal motion,
degradation and so on.
;
_item.name '_diffrn.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_special_details'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_description.description
;
A code associated with a particular attenuator setting. This code
is referenced by the _diffrn_refln.attenuator_code which is
stored with the diffraction data. See _diffrn_attenuator.scale.
;
_item.name '_diffrn_attenuator.code'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_aliases.alias_name '_diffrn_attenuator_code'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code char
save__diffrn_attenuator.scale.
_item_description.description
;
The intensity scale associated with a particular attenuator
setting identified by _diffrn_attenuator.code.
;
_item.name '_diffrn_attenuator.scale'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_attenuator_scale'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
1.0
1.0
1.0
_item_type.code float
save__diffrn_measurement.details.
_item_description.description
;
A description of special aspects of the data measurement.
;
_item.name '_diffrn_measurement.details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case
;
440 frames, 0.20 degrees, 150 sec, detector
distance 12 cm, detector angle 22.5 degrees
;
save__diffrn_measurement.device.
_item_description.description
;
Description of the diffractometer or camera used to measure the
diffraction intensities.
;
_item.name '_diffrn_measurement.device'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_measurement_device'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
_item_examples.case 'Gandolfi 114mm powder camera'
save__diffrn_measurement.device_details.
_item_description.description
;
A description of special aspects of the device used to measure
the diffraction intensities.
;
_item.name '_diffrn_measurement.device_details'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
_item_examples.case
;
Need new example here.
;
save__diffrn_measurement.device_specific.
_item_description.description
;
The particular device used to measure the diffraction
intensities. In general this will be a manufacturer,
description, model number or some combination of these.
;
_item.name '_diffrn_measurement.device_specific'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'Supper model q'
'Huber model r'
'Enraf-Nonius model s'
'homemade'
save__diffrn_measurement.device_type.
_item_description.description
;
The general class of the device used to measure the
diffraction intensities.
;
_item.name '_diffrn_measurement.device_type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'3-circle camera'
'4-circle camera'
'kappa-geometry camera'
'oscillation camera'
'precession camera'
save__diffrn_measurement.method.
_item_description.description ; Method used to measure diffraction data. ; _item.name '_diffrn_measurement.method' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_method' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text _item_examples.case 'profile data from theta/2theta scans'
save__diffrn_orient_matrix.type.
_item_description.description
;
A description of the orientation matrix type and how it should
be applied to define the orientation of the crystal precisely
with respect to the diffractometer axes.
;
_item.name '_diffrn_orient_matrix.type'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_type'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
save__diffrn_orient_matrix.UB[1][1].
_item_description.description
;
The [1][1] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[1][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_11'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code float
save__diffrn_orient_matrix.UB[1][2].
_item_description.description
;
The [1][2] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[1][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_12'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[1][3].
_item_description.description
;
The [1][3] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[1][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_13'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[2][1].
_item_description.description
;
The [2][1] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[2][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_21'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[2][2].
_item_description.description
;
The [2][2] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[2][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_22'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[2][3].
_item_description.description
;
The [2][3] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[2][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_23'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[3][1].
_item_description.description
;
The [3][1] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[3][1]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_31'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[3][2].
_item_description.description
;
The [3][2] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[3][2]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_32'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_matrix.UB[3][3].
_item_description.description
;
The [3][3] element of the 3x3 matrix that defines the dimensions
of the reciprocal cell and its orientation to the local
diffractometer axes. See also _diffrn_orient_matrix.type.
;
_item.name '_diffrn_orient_matrix.UB[3][3]'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_matrix_UB_33'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_sub_category.id 'matrix'
_item_type.code float
save__diffrn_orient_refln.angle_chi.
_item_description.description
;
Diffractometer angle chi in degrees of a reflection used to
define the orientation matrix. See _diffrn_orient_matrix.UB and
the Miller indices in the DIFFRN_ORIENT_RELFN category.
;
_item.name '_diffrn_orient_refln.angle_chi'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_refln_angle_chi'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.angle_kappa'
'_diffrn_orient_refln.angle_phi'
'_diffrn_orient_refln.angle_psi'
_item_type.code float
_item_units.code 'degrees'
save__diffrn_orient_refln.angle_kappa.
_item_description.description
;
Diffractometer angle kappa in degrees of a reflection used to
define the orientation matrix. See _diffrn_orient_matrix.UB and
the Miller indices in the DIFFRN_ORIENT_RELFN category.
;
_item.name '_diffrn_orient_refln.angle_kappa'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_refln_angle_kappa'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.angle_chi'
'_diffrn_orient_refln.angle_phi'
'_diffrn_orient_refln.angle_psi'
_item_type.code float
_item_units.code 'degrees'
save__diffrn_orient_refln.angle_phi.
_item_description.description
;
Diffractometer angle phi in degrees of a reflection used to
define the orientation matrix. See _diffrn_orient_matrix.UB and
the Miller indices in the DIFFRN_ORIENT_RELFN category.
;
_item.name '_diffrn_orient_refln.angle_phi'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_refln_angle_phi'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.angle_chi'
'_diffrn_orient_refln.angle_kappa'
'_diffrn_orient_refln.angle_psi'
_item_type.code float
_item_units.code 'degrees'
save__diffrn_orient_refln.angle_psi.
_item_description.description
;
Diffractometer angle psi in degrees of a reflection used to
define the orientation matrix. See _diffrn_orient_matrix.UB and
the Miller indices in the DIFFRN_ORIENT_RELFN category.
;
_item.name '_diffrn_orient_refln.angle_psi'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_orient_refln_angle_psi'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.angle_chi'
'_diffrn_orient_refln.angle_kappa'
'_diffrn_orient_refln.angle_phi'
_item_type.code float
_item_units.code 'degrees'
save__diffrn_orient_refln.index_h.
_item_description.description
;
Miller index h of a reflection used to define the orientation
matrix.
;
_item.name '_diffrn_orient_refln.index_h'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_diffrn_orient_refln_index_h'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.index_k'
'_diffrn_orient_refln.index_l'
_item_type.code int
save__diffrn_orient_refln.index_k.
_item_description.description
;
Miller index k of a reflection used to define the orientation
matrix.
;
_item.name '_diffrn_orient_refln.index_k'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_diffrn_orient_refln_index_k'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.index_h'
'_diffrn_orient_refln.index_l'
_item_type.code int
save__diffrn_orient_refln.index_l.
_item_description.description
;
Miller index l of a reflection used to define the orientation
matrix.
;
_item.name '_diffrn_orient_refln.index_l'
_item.category_id _item.category_id
_item.mandatory_code yes
_item_sub_category.id 'miller_index'
_item_aliases.alias_name '_diffrn_orient_refln_index_l'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_dependent.dependent_name
'_diffrn_orient_refln.index_h'
'_diffrn_orient_refln.index_l'
_item_type.code int
save__diffrn_radiation.collimation.
_item_description.description ; The collimation or focusing applied to the radiation. ; _item.name '_diffrn_radiation.collimation' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text loop_ _item_examples.case '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors'
save__diffrn_radiation.detector.
_item_description.description ; The detector used to measure the diffraction intensities. ; _item.name '_diffrn_radiation.detector' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_detector' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text loop_ _item_examples.case 'scintillation' 'LiI' 'video tube' 'Kodak II film'
save__diffrn_radiation.detector_details.
_item_description.description ; A description of special aspects of the radiation detector. ; _item.name '_diffrn_radiation.detector_details' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text _item_examples.case ; Need new example here. ;
save__diffrn_radiation.detector_dtime.
_item_description.description ; The deadtime in microseconds of _diffrn_radiation.detector. ; _item.name '_diffrn_radiation.detector_dtime' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_detector_dtime' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code 'microseconds'
save__diffrn_radiation.detector_specific.
_item_description.description
;
The particular radiation detector. In general this will be a
manufacturer, description, model number or some combination of
these.
;
_item.name '_diffrn_radiation.detector_specific'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'Siemens model x'
'Kodak XG'
'MAR Research model y'
save__diffrn_radiation.detector_type.
_item_description.description ; The general class of the radiation detector. ; _item.name '_diffrn_radiation.detector_type' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'multiwire' 'imaging plate' 'CCD' 'film'
save__diffrn_radiation.filter_edge.
_item_description.description ; Absorption edge of the radiation filter used. ; _item.name '_diffrn_radiation.filter_edge' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_filter_edge' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code 'angstroms'
save__diffrn_radiation.inhomogeneity.
_item_description.description
;
Half-width in millimetres of the incident beam in the
perpendicular direction with respect to the diffraction plane.
;
_item.name '_diffrn_radiation.inhomogeneity'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_radiation_inhomogeneity'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_type.code float
_item_units.code 'millimetres'
save__diffrn_radiation.monochromator.
_item_description.description
;
The method used to obtain monochromatic radiation. If a mono-
chromator crystal is used the material and the indices of the
Bragg reflection are specified.
;
_item.name '_diffrn_radiation.monochromator'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_radiation_monochromator'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
_item_type.code text
loop_
_item_examples.case
'Zr filter'
'Ge 220'
'none'
'equatorial mounted graphite'
save__diffrn_radiation.polarisn_norm.
_item_description.description
;
The angle in degrees of the perpendicular polarisation component
to the diffraction plane. See _diffrn_radiation.polarisn_ratio.
;
_item.name '_diffrn_radiation.polarisn_norm'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_radiation_polarisn_norm'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_type.code float
_item_units.code 'degrees'
save__diffrn_radiation.polarisn_ratio.
_item_description.description
;
Polarisation ratio of the diffraction beam incident on the
crystal. It is the ratio of the perpendicularly polarised to the
parallel polarised component of the radiation. The perpendicular
component forms an angle of _diffrn_radiation.polarisn_norm to
the normal to the diffraction plane of the sample (i.e. the plane
containing the incident and reflected beams).
;
_item.name '_diffrn_radiation.polarisn_ratio'
_item.category_id _item.category_id
_item.mandatory_code no
_item_aliases.alias_name '_diffrn_radiation_polarisn_ratio'
_item_aliases.dictionary 'cifdic.c94'
_item_aliases.version '2.0'
loop_
_item_range.maximum
_item_range.minimum
.
0.0
0.0
0.0
_item_type.code float
save__diffrn_radiation.source.
_item_description.description ; The source of radiation. ; _item.name '_diffrn_radiation.source' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_source' _item_aliases.dictionary 'cifdic.c94' _item_aliases.version '2.0' _item_type.code text loop_ _item_examples.case 'RU2 Rigaku Denki rotating Cu anode' 'fine focus Philips Mo tube' '5MeV synchrotron' 'HIFAR reactor'
save__diffrn_radiation.source_details.
_item_description.description ; A description of special aspects of the source of radiation. ; _item.name '_diffrn_radiation.source_details' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text _item_examples.case ; Need new example here. ;
save__diffrn_radiation.source_power.
_item_description.description ; The power of the radiation source. ; _item.name '_diffrn_radiation.source_power' _item.category_id _item.category_id _item.mandatory_code no _item_type.code char loop_ _item_examples.case '50 kV, 35 mA' '8 kW' '12 GeV'
save__diffrn_radiation.source_specific.
_item_description.description
;
The particular source of radiation. In general this will be a
manufacturer, description, or model number (or some combination
of these) for laboratory sources and an institution name and
beamline name for synchrotron sources.
;
_item.name '_diffrn_radiation.source_specific'
_item.category_id _item.category_id
_item.mandatory_code no
_item_type.code text
loop_
_item_examples.case
'Rigaku RU200'
'Philips fine focus Mo'
'NSLS beamline X8C'
save__diffrn_radiation.source_target.
_item_description.description ; The nature of the cathode target of the radiation source. ; _item.name '_diffrn_radiation.source_target' _item.category_id _item.category_id _item.mandatory_code no _item_type.code text loop_ _item_examples.case '8mm x 0.4 mm fine-focus' 'broad focus'
save__diffrn_radiation.source_type.
_item_description.description ; The general class of the source of radiation. ; _item.name '_diffrn_radiation.source_type' _item.category_id _item.category_id _item.mandatory_code no _item_aliases.alias