We generally construct hydrogen bond tables seeing the .lis file generated from platon. However,out of all interactions within the crystal, it is necessary to include all of it in the hydrogen bond table? If not, how do we judge which interactions are really appropriate to include? What if two interactions are competing and mutually exclusive? Which do we leave out? Is it really that we should look at the 'survival of the strongest' hydrogen bond all the time?
The inability to automatically construct a valid and thorough connectivity table from coordinate data only is one of the major failings of most molecular modeling programs.
StruMM3D does this, automatically, and the connectivity table will include ALL hydrogen bonds present/possible.
Parameters to be considered when analyzing H bonds are the distances D••••••A and H•••A, and the angle DHA. This angle needs to be of 180º or closer (values upper than 160º are accepted). Distances values depend on the nature of D and A. Publications of Thomas Steiner, about H-bonds, may help.
D = donnor; H = hydrogen; A = acceptor
One may also apply the SHELX instruction HTAB, which automatically analyses hydrogen bonds and generate the H-bond table.
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