Intra-basepair Parameters Buckle(°) -4.84 Open angle(°) -24.69 Propeller (°) -58.19 Stagger (Å) -0.25 Shear (Å) 2.42 Stretch (Å) 3.40

Basepair Geometry C1'-C1' Distance(Å) 7.82 C6-C8 Distance (Å) 9.13 Opening (°) 53.57 Glycosidic angle- 1 (°) 128.69 Glycosidic angle- 2 (°) 33.5

Quantum Chemical interaction energy = -10.91 Kcal/mol

(Ref. Unpublished data)

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