DFT optimized structure of model GUA(W):GUA(W) Cis basepair


Intra-basepair Parameters

Buckle(°)-44.83
Open angle(°)-68.9
Propeller (°)6.09
Stagger (Å)0.21
Shear (Å)3.28
Stretch (Å)3.69

Basepair Geometry

C1'-C1' Distance(Å)9.70
C6-C8 Distance (Å)9.35
Opening (°)5.26
Glycosidic angle- 1 (°)46.73
Glycosidic angle- 2 (°)77.59

Quantum Chemical interaction energy = -11.37 Kcal/mol

(Ref: Unpublished data)

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