Skip to main content
. 2019 Jan 9;4(1):699–709. doi: 10.1021/acsomega.8b02908

Figure 2.

Figure 2

Partial charges obtained from NPA (at B3LYP/6-31G+(d,p) level) are reported as a fraction of elementary charge (e) for (A) neutral, (B) N3 protonated and (C) N7 protonated guanine. (D) Conjugation between the lone pair of electrons of the exocyclic amino group and the ring π electrons. Red, blue, and black colors are used for oxygen, nitrogen, and hydrogen atoms, respectively. Pyramidalization of the exocyclic amino group has been characterized by the improper dihedral angle (ψ) between C2, HS, HW, and N2, where, HS and HW represent the hydrogen atoms of the exocyclic amino group that belongs to the sugar edge and the WC edge, respectively. The improper dihedral angle (ψ) and the C2–N2 bond length (dC2–N2) are reported in degrees and Å, respectively.