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For optimal consistency, it was parameterized by alternate use of <jats:italic>ab initio<\/jats:italic> (3\u201021G level) and X\u2010ray results to account for the energetic and structural manifestations of the effect in the gas or condensed phase, respectively. The results obtained with the modified force field are in good agreement with those from both theoretical and experimental methods. The parameterization scheme explicitly treats all structural parameters of the C\uf8ffO\uf8ffC\uf8ffN\uf8ffC moiety as well as C\uf8ffN bond lengths in tertiary amines contained within an anomeric unit. In addition, it includes directional H\u2010bond type interactions. 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