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• W1983003625 abstract "Crystals of glycylglycylglycine (C6H11N3O4), grown from an aqueous methanol solution, are triclinic, space group P1, with the unit cell dimensions (at 22 ± 3°) a= 11.656(3), b= 14.817(3), c= 4.823(2) Å, α= 88.45(3), β= 95.96(3), γ= 105.42(3)°, Z = 4 (with two molecules in the asymmetric unit) with a density of Dobs= 1.58g·cm-3 and Dcalc= 1.572g·cm-3. The crystal structure was solved by a combination of multisolution and trial and error methods and refined with full-matrix least-squares method to a final R value of 0.036 for the observed 3021 reflections (I ≥ 2s̀). The conformation of the two molecules I and II in the asymmetric unit is very similar (except around the N-terminal end); they have the fully extended trans-planar conformation, and have ω values ranging from 2 to 4°. The peptide chain repeating distances (C1α - C3α) are 7.27 Å and 7.18 Å in the two molecules as compared with the value of 6.68 Å for extended β-sheets with β-carbons. There are four different interactions between these two molecules characterized by different hydrogen bonding. Molecule I is hydrogen bonded to a neighboring molecule I using four hydrogen bonds. Molecule II is hydrogen bonded to another II, using bifurcated interactions involving the peptide nitrogen. Molecule I is hydrogen bonded to two different molecules II forming distinctly different hydrogen bonding patterns from the two mentioned above. The molecules are packed in rows, in a head-to-tail fashion (C-terminal opposite N-terminal) and are held together in sheets by hydrogen bonds between carbonyl and amide groups, corresponding to the very familiar anti-parallel pleated sheet arrangement for polypeptides. The hydrogen bonds involving the amino nitrogens as donors are significantly longer and presumably weaker compared to those involving the NH+3 group. The C=O distances show variations that correlated with hydrogen bonding. The N-H … O angle varies from 152 to 174° and the bent N-H … O hydrogen bonds show bifurcated interactions." @default.
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• W1983003625 date "2009-01-12" @default.
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• W1983003625 title "New patterns of hydrogen bonded interactions between polypeptide chains" @default.
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• W1983003625 doi "https://doi.org/10.1111/j.1399-3011.1982.tb02597.x" @default.
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