Intra-basepair Parameters Buckle(°) 6.14 Open angle(°) -2.93 Propeller (°) -12.75 Stagger (Å) -0.21 Shear (Å) -0.01 Stretch (Å) 2.94

Basepair Geometry C1'-C1' Distance(Å) 12.95 C6-C8 Distance (Å) 11.23 Opening (°) 39.67 Glycosidic angle- 1(°) 44.2 Glycosidic angle- 2(°) 45.82

Quantum Chemical interaction energy = -15.00 Kcal/mol

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

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