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FORMAT OF THE GEOMETRY LISTING FILE

This file is output by QUEST3D when the GLIST option in the SEARCH menu has been set.

There are three settings, viz. BOND, ANGL, TORS, which specify the type of intramolecular geometric data to be written to this file for each entry hit and kept during any type of search with the Graphics QUEST3D software.

The file is fixed-length 80-column (80A1).

Note that the file has not been designed as an interface to other software; it has been provided primarily for visual inspection.

The full printout (settings BOND ANGL TORS) for the entry ALDCAR is shown below:

ALDCAR   geometric data.
 Bond lengths
  C1    S1    1.849   S1    C2    1.809   C2    C3    1.464   C2    C4    1.558
  C2    C5    1.559   C5    N1    1.290   N1    O1    1.448   O1    C6    1.414
  C6    O2    1.228   C6    N2    1.319   N2    C7    1.463
 Bond angles
  C1    S1    C2    101.0   S1    C2    C3    108.3   S1    C2    C4    112.0
  S1    C2    C5    103.0   C3    C2    C4    110.9   C3    C2    C5    109.9
  C4    C2    C5    112.4   C2    C5    N1    118.7   C5    N1    O1    109.3
  N1    O1    C6    113.1   O1    C6    O2    112.9   O1    C6    N2    118.5
  O2    C6    N2    128.6   C6    N2    C7    119.0
 Torsion angles
  C1    S1    C2    C3    172.6   C1    S1    C2    C4     49.9
  C1    S1    C2    C5    -71.1   S1    C2    C5    N1    110.2
  C3    C2    C5    N1   -134.6   C4    C2    C5    N1    -10.5
  C2    C5    N1    O1    176.2   C5    N1    O1    C6   -176.9
  N1    O1    C6    O2    170.9   N1    O1    C6    N2     -8.7
  O1    C6    N2    C7    178.3   O2    C6    N2    C7     -1.1


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