DFT optimized structure of ADE(w):GUA(s) Trans base pair


Intra-basepair Parameters

Buckle(°)-60.84
Open angle(°)-45.50
Propeller (°)-35.14
Stagger (Å)1.31
Shear (Å)-1.88
Stretch (Å)2.87

Basepair Geometry

C1'-C1' Distance(Å)8.62
C6-C8 Distance (Å)9.60
Opening (°)132.87
Glycosidic angle- 1 (°)46.47
Glycosidic angle- 2 (°)86.35

Quantum Chemical interaction energy = -0.24 Kcal/mol

(Ref: Unpublished data)

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