Intra-basepair Parameters Buckle(°) -58.74 Open angle(°) -43.51 Propeller (°) 11.44 Stagger (Å) -0.08 Shear (Å) 1.83 Stretch (Å) 4.17

Basepair Geometry C1'-C1' Distance(Å) 7.62 C6-C8 Distance (Å) 7.1 Opening (°) 29.58 Glycosidic angle- 1 (°) 40.97 Glycosidic angle- 2 (°) 107.81

Quantum Chemical interaction energy = -1.00 Kcal/mol

(Ref: Panigrahi et al.,Unpublished data)

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