Table 3.

Carcinogen–DNA linkage site and glycosidic bond torsion angles

Torsion angles	G6*G7	G6G7*	CG*Ca
α′	173° ± 8°	175° ± 7°	176° ± 8°
ß′	269° ± 10°	279° ± 8°	263° ± 13°
χ	248° ± 9°	266° ± 7°	253° ± 14°

^aEnsemble average values based on the last 1.5 ns of an MD simulation (26), employing the NMR solution structure of Cosman et al. (17) as initial structure and utilizing the same AMBER force field as in the current study. This MD simulation reproduced well the interproton distances given in (17).