Intra-basepair Parameters Buckle(°) -37.71 Open angle(°) -56.96 Propeller (°) -17.31 Stagger (Å) -1.13 Shear (Å) 0.06 Stretch (Å) 4.12

Basepair Geometry C1'-C1' Distance(Å) 6.70 C6-C8 Distance (Å) 6.02 Opening (°) 87.79 Glycosidic angle- 1 (°) 47.45 Glycosidic angle- 2 (°) 82.14

Quantum Chemical interaction energy = -8.58 Kcal/mol

(Ref: Panigrahi et. al., Unpublished data)

Intra-basepair parameters and basepair geometry are calculated by NUPARM.