GEOMETRY
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: