Figure 3
A model of the Z-d(CGCG) 2 DNA duplex with a geometry optimized at the ωB97XD/6-311G(d, p) level and embedded in a continuum solvent field for water. (a) Load coordinates for Z-d(CGCG)2 and (b) measure for close van der Waals contacts or (c) O...C contacts. (d) Load coordinates for the diastereomeric B-d(CGCG)2 and (e) view the O...H-N and C-H...O close contacts. (f) Load Z-d(ATAT)2 and (g) view the close O...C contacts. (h) Load B-d(ATAT)2 and (i) view the close O...H-N contacts.