Intra-basepair Parameters Buckle(°) 33.35 Open angle(°) -32.22 Propeller (°) -14.27 Stagger (Å) -0.84 Shear (Å) -3.68 Stretch (Å) 3.11

Basepair Geometry C1'-C1' Distance(Å) 6.92 C6-C8 Distance (Å) 8.74 Opening (°) 55.57 Glycosidic angle- 1 (°) 105.88 Glycosidic angle- 2 (°) 62.76

Quantum Chemical interaction energy = -7.51 Kcal/mol

(Ref: Panigrahi et al., Unpublished data)

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