Intra-basepair Parameters Buckle(°) -62.14 Open angle(°) -34.79 Propeller (°) -10.79 Stagger (Å) -0.53 Shear (Å) 1.3 Stretch (Å) 3.85

Basepair Geometry C1'-C1' Distance(Å) 7.23 C6-C8 Distance (Å) 6.2 Opening (°) 75.75 Glycosidic angle- 1 (°) 34.04 Glycosidic angle- 2 (°) 81.68

Quantum Chemical interaction energy = -1.81 Kcal/mol

(Ref: Panigrahi et. al, Unpublished data)

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