DFT optimized structure of model GUA(w):URA(h) Trans basepair


Intra-basepair Parameters

Buckle(°)-13.41
Open angle(°)-9.57
Propeller (°)4.63
Stagger (Å)0.2
Shear (Å)2.2
Stretch (Å)3.06

Basepair Geometry

C1'-C1' Distance(Å)12.37
C6-C8 Distance (Å)8.53
Opening (°)124.09
Glycosidic angle- 1 (°)26.44
Glycosidic angle- 2 (°)24.95

Quantum Chemical interaction energy = -11.48 Kcal/mol

(Ref: Panigrahi et.al ,Unpublished data)

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