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DFT calculations also revealed useful predictive information on the dependencies of inter-residue hydrogen bonding and some bond angles in or proximal to β-(1→4) O-glycosidic linkages on linkage torsion angles φ and ψ. Hypersurfaces correlating φ and ψ with the linkage C-O-C bond angle and total energy are sufficiently similar to render the former a proxy of the latter.A detailed structural analysis has been performed for N,N'-bis(4-chlorophenyl)-7,8,11,12-tetraoxaspiro[5.6]dodecane-9,10-diamine, C20H22Cl2N2O4, (I), N,N'-bis(2-fluoro

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The space-group frequency distributions for two types of proteins and their complexes are explored. Based on the incremental availability of data in the Protein Data Bank, an analytical assessment shows a preferential distribution of three space groups, i.e. P212121 P1211 C121, in soluble and membrane proteins as well as in their complexes. In membrane proteins, the order of the three space groups is P212121 C121 P1211. The distribution of these space groups also shows the same pattern whether a protein crystallizes with