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.