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
.