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A computer program for calculating the ring‐puckering parameters for any five‐membered ring from endocyclic torsion angles
Author(s) -
Pavelčik F.
Publication year - 1993
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889893000767
Subject(s) - torsion (gastropod) , computation , ring (chemistry) , planar , geometry , computer program , mathematics , computer science , algorithm , chemistry , computer graphics (images) , medicine , organic chemistry , operating system , surgery
A new algorithm and a computer program, CHELAT , for computation of the pseudorotational ring‐puckering coordinates on the basis of torsion angles have been developed. The correction factors for nonequilateral geometry can be determined either from a set of experimental torsion angles or from the planar reference‐ring geometry.
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