Geometrical calculations

The angle between the three specified atoms with atom-name2 as apex is calculated. The three atoms are not necessarily bonded atoms, but should be present in the current atom list. This list can be inspected with a LIST ATOMS instruction. An individual angle may be calculated as an aid in the analysis of the geometry of the structure. Exhaustive geometry listings may be obtained with the companion program PLATON. (See also the GEOM instruction)

        Example:
        ANGLE C(2) O2 N(2) 

DIST atom-name1 atom-name2 (aru)

The distance between the specified and not necessarily bonded atoms is calculated. Both atoms should be in the current atom list (to be checked with a LIST ATOMS instruction) or explicitly generated using the optional aru designator.

        Example:
        DIST C1 C3
        DIST C1 C3 2555.01

GEOM atom-name

Interactive calculation of geometry around atom, i.e bond distances and bond angles.

TORSION atom-name1 atom-name2 atom-name3 atom-name4

The dihedral angle (not necessarily involving bonded atoms) for the specified atoms is calculated as an aid to analyze the geometry of the structure (exhaustive geometry listings may be obtained with the companion program PLATON).

        Example:
        TORSION  C(2) O2 N(2) C(4)