title: 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 hydrates 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 A 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 OWH...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 A of the water oxygen atom ranged from two to seven.
authors.affiliation: Department of Crystallography, University of Pittsburgh, PA 15260.
authors.forename: G A
authors.initials: GA
authors.lastname: Jeffrey
authors.forename: H
authors.initials: H
authors.lastname: Maluszynska
mesh_terms: D003461:Crystallography; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water