Automatic assignment of bond orders based on the analysis of the internal coordinates of molecular structures - Lang, E.; von der Lieth, C.-W.; Forster, T. (Elsevier)
In order to facilitate the assignment of bond orders that are needed for the force-field calculation of 3D structures based on crystallographic data, we have developed a program which generates bond orders automatically. The algorithm is based on characteristic ranges for bond lengths, bond angles and torsion angles, and these ranges can be easily changed by the user in order to adapt the routine to special classes of compounds. Most of the assignments for covalent bonds are based exclusively on the bond length ranges. A check for planarity of ring systems is necessary in order to assign aromatic systems. Incorrect assignments may occur for delocalized and heteroaromatic systems.
http://linkinghub.elsevier.com/retrieve/pii/0003-2670(92)85034-4
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