GEOMETRY

This program is designed to produce easily-readable listings of the local geometry at each atom, intermolecular contacts, and mean planes, with tabulation of atomic parameters, bond lengths, angles and torsion angles (all with e.s.d.'s) in appropriate form for report generation. The tables are written to a file TABLES.LST, which may be edited before printing. Complete bond and angle tables are obtained, even when molecular symmetry is present. In this case, the asymmetric unit should be a connected set of atoms (use ASSEMBLE_RESID in the SXGRAPH program) to ensure that all torsion angles are generated.

Crystallographic data are obtained from the WinGX system's crystal model file (name.INS or name.RES), or preferably from the file SHELXL.LST which contains the least squares errors.

The available options are:

Tables with ATOMS, BONDS, ANGLES , TORSION_ANGLES
Listings of LOCAL_GEOMETRY, NON_BONDED_CONTACTS, CONTACTS
Least squares PLANES