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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
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