Intra-basepair Parameters Buckle(°) 6.74 Open angle(°) -18.41 Propeller (°) -17.40 Stagger (Å) -0.07 Shear (Å) 1.82 Stretch (Å) 3.32

Basepair Geometry C1'-C1' Distance(Å) 9.34 C6-C8 Distance (Å) 9.62 Opening (°) 63.99 Glycosidic angle- 1 (°) 119.65 Glycosidic angle- 2 (°) 8.43

Quantum Chemical interaction energy = -10.61 Kcal/mol

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