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. Author manuscript; available in PMC: 2015 Jun 15.
Published in final edited form as: J Comput Chem. 2014 Apr 18;35(16):1219–1239. doi: 10.1002/jcc.23611

Figure 3.

Figure 3

QM and empirical potential energy profiles as functions of the key backbone phosphodiester dihedral angles obtained for model compound 1 with the remainder of the rotatable bonds maintained at dihedral angles corresponding to the BI, BII, or A canonical conformations. Noticeable deviations from QM surfaces come from the empirical adjustment of these backbone dihedral angles undertaken to improve the agreement with the crystal survey distributions (see also Fig. S1 of the Supporting Information section). Vertical dashed lines indicate the position of the maxima in the corresponding dihedral angle distributions from the crystal survey data on all structures in the BI, BII and A forms, respectively.