DFT optimized structure of model ADE(h):ADE(w) Cis basepair


Intra-basepair Parameters

Buckle(°)-5.18
Open angle(°)19.4
Propeller (°)-2.59
Stagger(Å)0.00
Shear(Å)2.6
Stretch(Å)2.62

Basepair Geometry

C1'-C1' Distance (Å)10.08
C6-C8 Distance(Å)7.39
Opening (°) 66.88
Glycosidic angle- 1(°)68.71
Glycosidic angle- 2(°)44.6

Quantum Chemical interaction energy = -6.22 Kcal/mol

(Ref: Panigrahi et. al, unpublished data)

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