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Hydrogen Bond Geometry Restraint

This employs an empirical relationship between H..O hydrogen bond length and the NH..O angle for H-bonds to the backbone amides derived from crystal structures with better than 1 Å resolution. The calculated relation is

$\begin{displaymath} \frac{1}{R^3} =A + B/[(2.07+\cos \theta)^3], \end{displaymath}$

(35.1)

where

is the H...O distance and $\theta$ is the NH...O angle.

For further reading, see Lipsitz et al. (2002).

Subsections

- Syntax

Xplor-NIH 2025-03-21