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D-H¡A d(D-H) d(H¡A) d(D¡A) <(DHA)
C(22)-H(22)¡O(2)i 0.93 2.52 3.428(9) 165.9
C(11)-H(11)¡N(3) 0.98 2.38 2.968(5) 117.8
C(28)-H(28A)¡pi(benzene ring) 2.786
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£¨1£©Characterization of non-covalent interactions. Authors should also provide more arguments on why they think that CH¡N bond with almost 3 Å length is a strong one ("There is a strong intramolecular hydrogen bond, C(11)-H(11)¡N(3) forming a six-membered ring."). This interaction is commonly believed to be a weak one. This would be also interesting if authors can do some computational investigation to estimate the energy of this bond in order to classify its strength. To evaluate CH¡N and CH¡<pi> non-covalent interaction authors might consider using Natural Bonds Orbitals (NBO) [4] and/or Atoms in Molecule (AIM) [5] approaches. Author suggested that C-H¡<pi> interaction plays stabilization role. Authors should provide bond length criteria for this type of bond. They might use the results of recent analysis of 1154 proteins from PDB bank [6] work to support their statement about this type of interaction.
£¨2£©Amide bond C-N. "The corresponding distances of C(23)-N(2) at the optimized geometry in two molecules are 1.378 Å, 1.382 Å respectively which are also shorter than the normally experimental C-N single bond length". This sentence is misleading since C-N bond in non-aromatic amides is aprox. 1.325-1.346 Å [7] and it is shorter due to n?<pi>* delocalization from nitrogen to C=O bond.
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