DFT optimized structure of GUA(s):URA(h) Cis basepair


Intra-basepair Parameters

Buckle(°)3.61
Open angle(°)4.6
Propeller (°)25.57
Stagger (Å)0.47
Shear (Å)0.63
Stretch (Å)3.39

Basepair Geometry

C1'-C1' Distance(Å)6.39
C6-C8 Distance (Å)6.72
Opening (°)19.0
Glycosidic angle- 1 (°)139.92
Glycosidic angle- 2 (°)55.37

Quantum Chemical interaction energy = -6.01 Kcal/mol

(Ref: Panigrahi et.al ,J. Biomol. Struc. Dyn.,2011, 3)

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