Intra-basepair Parameters Buckle(°) 8.96 Open angle(°) 14.47 Propeller (°) -0.22 Stagger (Å) 0.09 Shear (Å) 2.50 Stretch (Å) 2.75

Basepair Geometry C1'-C1' Distance(Å) 12.72 C6-C8 Distance (Å) 11.65 Opening (°) 24.90 Glycosidic angle- 1 (°) 63.82 Glycosidic angle- 2 (°) 40.98

Quantum Chemical interaction energy = -6.07 Kcal/mol

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

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