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

Intra-basepair Parameters

Buckle(°)6.74
Open angle(°)-18.41
Propeller (°)-17.40
Stagger (Å)-0.07
Shear (Å)1.82
Stretch (Å)3.32

Basepair Geometry

C1'-C1' Distance(Å)9.34
C6-C8 Distance (Å)9.62
Opening (°)63.99
Glycosidic angle- 1 (°)119.65
Glycosidic angle- 2 (°)8.43

Quantum Chemical interaction energy = -10.61 Kcal/mol

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

-basepair parameters and basepair geometry are calculated by NUPARM.