Prequest: 3.0 Private Databases
A brief description of the input file formats currently available using PreQuest will now be given.
4.1 CIF
4.2 SHELX
4.3 MOL
4.4 MOL2 Format
4.5 BCCAB Format
#ATOM : Atomic information
#AUTHOR : Authors' names
#BOND : Bond lengths
#CAS : Chemical Abstracts Service Registry Number
#CELL : Unit Cell Data
#CLASS : Chemical Class
#COMPND : Compound Name
#FORMUL : Molecular Formula
#JRNL : Journal Reference
#PROPS : Crystal Properties
#QUAL : Qualifier
#RADIUS : Elemental Radius for bonding
#RFACT : R-Factor (crystallographic refinement accuracy)
#RMARKS : Remarks
#SYNONM : Compound Synonym
#SYSCAT : Crystal System and Entry Category
#TOLER : Bonding Tolerance
#UNIS : Processing Information
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