Intra-basepair Parameters Buckle(°) -4.42 Open angle(°) 13.55 Propeller (°) -4.84 Stagger (Å) -0.01 Shear (Å) 2.60 Stretch (Å) 2.70

Basepair Geometry C1'-C1' Distance(Å) 10.73 C6-C8 Distance (Å) 10.5 Opening (°) 5.79 Glycosidic angle- 1 (°) 72.48 Glycosidic angle- 2 (°) 48.47

Quantum Chemical interaction energy =- 6.28 Kcal/mol

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

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