Volume 2 Chapter 10 Search Menu FORMULAE

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GLIST ANGL, GLIST BOND and GLIST TORS

Function

GLIST ANGL saves, for each kept hit, the complete set of bond angles, in degrees.

GLIST BOND saves, for each kept hit, the complete set of bond distances, in Å.

GLIST TORS saves, for each kept hit, the complete set of torsion angles, in degrees.

All such geometrical data are saved in a single output file.

These commands are available only in Graphics QUEST3D and not in Basic QUEST.

Example

The output for the entry with refcode BALNIN would be as follows:

BALNIN   geometric data.
 Bond lengths
  C1    C2    1.551   C1    N1    1.478   C2    C3    1.553   C3    O1    1.292
  C3    O2    1.287
 Bond angles
  C2    C1    N1    108.3   C1    C2    C3    114.7   C2    C3    O1    115.5
  C2    C3    O2    117.4   O1    C3    O2    127.0
 Torsion angles
  N1    C1    C2    C3     84.0   C1    C2    C3    O1   -169.8
  C1    C2    C3    O2      7.9       

This listing is the same as that produced by the program GSTAT using the CALC INTRA command.

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