PseudoRotation

Program to calculate pseudorotation parameters in a five-membered ring

 

PSEUDOROTATION parameters in a five-membered ring calculated using the method of Jaskolski, M. (1984) Acta Cryst. A40, 364-366.

The input consists of the five endocyclic torsion angles Theta(i) in degrees (i=1...5), defined as follows: Theta(1) = C1-C2-C3-C4, Theta(2) = C2-C3-C4-O4, etc.

The output pseudorotation phase angle P and amplitude Tm (degrees) are accompanied by standard deviations reflecting the fit to the pseudorotation model of Altona and Sundaralingam.

Input all endocyclic theta angles:

 
 

© 2012 Marcin Kowiel
Template design by Andreas Viklund