Intra-basepair Parameters Buckle(°) 10.26 Open angle(°) -9.91 Propeller (°) 3.48 Stagger (Å) 0.03 Shear (Å) 0.17 Stretch (Å) 2.75

Basepair Geometry C1'-C1' Distance(Å) 11.06 C6-C8 Distance (Å) 7.4 Opening (°) 138.97 Glycosidic angle- 1(°) 35.97 Glycosidic angle- 2(°) 25.9

Quantum Chemical interaction energy = -17.58 Kcal/mol

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

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