Intra-basepair Parameters Buckle(°) 6.76 Open angle(°) 22.96 Propeller (°) -44.03 Stagger (Å) -0.50 Shear (Å) -0.58 Stretch (Å) 3.45

Basepair Geometry C1'-C1' Distance(Å) 8.13 C6-C8 Distance (Å) 7.92 Opening (°) 59.45 Glycosidic angle- 1 (°) 96.98 Glycosidic angle- 2 (°) 32.90

Quantum Chemical interaction energy = -5.97 Kcal/mol

(Ref: Panigrahi et al., Unpublished data)

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