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The calculated CLSS-1/Cys structure (a) is consistent with a weak hydrogen bond between the terminal nitrogen of the azide and the cysteine thiol. For CLSS-2/Cys (b), the distance between the azide and the cysteine thiol group is too large for a hydrogen bonding interaction. Geometries were optimized using Gaussian 09, B3LYP/6-311++G(d,p) using the IEPCM water solvation model.
