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. Author manuscript; available in PMC: 2014 Jan 1.
Published in final edited form as: Coord Chem Rev. 2013 Jan 1;257(1):110–118. doi: 10.1016/j.ccr.2012.05.038

Fig. 5.

Fig. 5

Open circles, 1H and 17O isotropic hfi constants calculated by DFT as a function of θOH, where θOH is a dihedral angle between the O Mo O(H) and Mo O H planes; θOH = 0° corresponds to Mo O H being exactly coplanar with O Mo O(H) and the OH proton being oriented toward Oax, θOH = ~90° corresponds to the OH proton being oriented away from S(cysteine), while θOH = ~270° corresponds to the OH proton being oriented toward S(cysteine). Horizontal dark shaded areas indicate the experimental hfi values for hpH SO; horizontal light shaded areas indicate the experimental hfi values for lpH SO. The vertical dark shaded areas show the ranges of θOH for which the experimental and calculated hfi constants are in agreement for hpH, and the vertical light shaded areas show the corresponding ranges of θOH for lpH SO.