Intra-basepair Parameters Buckle(°) 1.52 Open angle(°) 23.45 Propeller (°) -33.6 Stagger (Å) -0.90 Shear (Å) 1.38 Stretch (Å) 3.20

Basepair Geometry C1'-C1' Distance(Å) 7.85 C6-C8 Distance (Å) 10.18 Opening (°) 161.67 Glycosidic angle- 1 (°) 69.7 Glycosidic angle- 2 (°) 86.16

Quantum Chemical interaction energy = -5.71Kcal/mol

(Ref: Roy et al., J.Phy.Chem.B, 2008,112,3786)

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