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. Author manuscript; available in PMC: 2020 Sep 10.
Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Figure 6.

Figure 6.

Monohydrate water interaction geometries with model compound M1. Interactions (a) and (b) have the M1 C6-O61 and C5-C6 bonds collinear with the water HO bond, respectively, and with the water molecule in the same plane as the carboxyl group; interactions (c) and (d) have the water HO bond collinear with the ether C1-O5-C5 angle bisector and with the water molecule in the same plane as the C1-O5-C5 atoms; and interactions (e) and (f) have the water molecule forming a tetrahedral interaction with the ether and with the water molecule perpendicular to the plane of the C1-O5-C5 atoms. All molecular graphics were prepared with VMD155.