The stereochemistry of the water molecules in the hydrates of small biological molecules

Abstract
An examination of the stereochemistry of the water molecules in the hdyrates of amino acids and peptides, carbohydrates, purines and pyrimidines, and nucleosides and nucleotides, reveals a variety of hydrogen-bonded configurations within a radius of 3.0 .ANG. from the water oxygen atom. Water molecules which accept one hydrogen bond are more common than those that accept two, by a factor of 1.4. There are nine examples where the water is not a hydrogen bond acceptor, but only one where it does not donate two hydrogen bonds. Of the 621 Ow H .cntdot..cntdot..cntdot. A bonds examined, 15% were three centered and 2% were four centered or three-center bifurcated. The amino-acid and peptide hydrates displayed the greatest variety with 15 different hydrogen-bond configurations. The coordination of the donor and acceptor atoms within 3.0 .ANG. of the water oxygen atom ranged from two to seven.

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