PARST
What PARTST does
The program calculates: Niggli's reduced cell, orthogonal coordinates,
principal axes of thermal ellipsoids, bond lengths (uncorrected and
corrected for thermal motion), angles, torsions, planes,
straight lines, angles formed by planes and lines, puckering and
displacement asymmetry parameters of rings, spherical polar coordinates
for stereographic projections, intramolecular and intermolecular contacts,
possible hydrogen bonds, coordinates of hydrogens
in typical groups, for a given set of atoms. The e.s.d.'s for all
these magnitudes are calculated. Comparison of the coordinates of
pairs of subsets of atoms is also considered.