Normalized one- and two-dimensional distribution functions for interatomic distance and angle data from crystallographic databases

An algorithm for producing properly normalized distribution functions representing the relative frequency of radial and angular contacts between atoms, as determined by a survey of atomic positions in crystallographic databases, is described and discussed with some examples. The algorithm is an extension and generalization of previously introduced methods for weighting radial and angular distributions. The procedure has been coded into a Fortran computer program, available for distribution. A few examples are given.