DFT optimized structure of GUA(S):GUA(S) Trans base pair


Intra-basepair Parameters

Buckle(°)-12.95
Open angle(°)0.08
Propeller (°)30.85
Stagger (Å)0.00
Shear (Å)1.17
Stretch (Å)3.53

Basepair Geometry

C1'-C1' Distance(Å)7.85
C6-C8 Distance (Å)10.27
Opening (°)179.91
Glycosidic angle- 1 (°)78.49
Glycosidic angle- 2 (°)78.41

Quantum Chemical interaction energy = -8.12 Kcal/mol

(Ref: Roy et al., J.Phy.Chem.B, 2008, 112, 3786)

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