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

\frac{1}{R^3} =A + B/[(2.07+\cos \theta)^3],
\end{displaymath} (35.1)

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

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


Xplor-NIH 2023-11-10