DFT optimized structure of model ADE(h):CYT(w) Cis base pair


Intra-basepair Parameters

Buckle(°)-11.27
Open angle(°)22.62
Propeller (°)-0.47
Stagger (Å)-0.01
Shear (Å)2.39
Stretch (Å)2.60

Basepair Geometry

C1'-C1' Distance(Å)7.61
C6-C8 Distance (Å)5.87
Opening (°)41.90
Glycosidic angle- 1 (°)81.78
Glycosidic angle- 2 (°)54.48

Quantum Chemical interaction energy = -8.75 Kcal/mol

(Ref: Panigrahi et. al, Unpublished data)

-basepair parameters and basepair geometry are calculated by NUPARM.