Intra-basepair Parameters Buckle(°) -4.35 Open angle(°) 34.47 Propeller (°) -16.38 Stagger (Å) 0.04 Shear (Å) 2.23 Stretch (Å) 3.07

Basepair Geometry C1'-C1' Distance(Å) 7.28 C6-C8 Distance (Å) 10.63 Opening (°) 92.72 Glycosidic angle- 1(°) 83.11 Glycosidic angle- 2(°) 135.64

Quantum Chemical interaction energy =-6.02 Kcal/mol

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

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