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


Intra-basepair Parameters

Buckle(°)-0.18
Open angle(°)0.55
Propeller (°)-0.04
Stagger (Å)0.0
Shear (Å)2.21
Stretch (Å)2.21

Basepair Geometry

C1'-C1' Distance(Å)12.14
C6-C8 Distance (Å)9.9
Opening (°)159.71
Glycosidic angle- 1 (°)16.84
Glycosidic angle- 2 (°)33.85

Quantum Chemical interaction energy = -12.87 Kcal/mol

(Ref: Unpublished data))

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