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. 2015 Mar 6;3:13. doi: 10.3389/fchem.2015.00013

Table 1.

Relative energy (ΔE/kcal.mol−1), theoretical interbase bond distances (in Å) and Mulliken atomic charges (in |e|) for the single GC–radical adducts.

Adduct ΔE Distance Charge
O6–N4 N1–N3 N2–O2 H4 H1 H2
ONO–C8(G) 0.00 2.908 2.907 2.839 0.34 0.49 0.38
O2N–C8(G) 0.15 2.894 2.890 2.838 0.38 0.56 0.36
O2N–C6(C) 7.69 2.843 2.912 2.891 0.41 0.57 0.35
ONO–C6(C) 8.08 2.859 2.920 2.878 0.34 0.47 0.32
ONO–C5(C) 11.76 2.871 2.935 2.876 0.34 0.52 0.35