DFT optimized structure of ADE(W):URA(W) Trans basepair


Intra-basepair Parameters

Buckle(°)-0.67
Open angle(°)-7.96
Propeller (°)-0.57
Stagger (Å)0.03
Shear (Å)-0.06
Stretch (Å)2.81

Basepair Geometry

C1'-C1' Distance(Å)11.16
C6-C8 Distance (Å)9.85
Opening (°)167.35
Glycosidic angle- 1 (°)31.09
Glycosidic angle- 2 (°)39.79

Quantum Chemical interaction energy = -12.71 Kcal/mol

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

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