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467. PARST: Routines for Calculating Molecular Parameters
from Results of Crystal-Structure Analysis
by M. Nardelli, Istituto di Chimica Generale della Università degli Studi di Parma, Centro di Studio per la Strutturistica Diffrattometrica del C.N.R., Via M. d'Azeglio 85, 43100 Parma, Italy The program calculates:Niggli 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 by 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 subsets of atoms is also considered. NOTE:This system was developed on a GOULD-SEL 32/7760 computer. This is a non-virtual machine. One Mb of memory is used. FORTRAN (ANSI) Lines of Code: 4400 |