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


Intra-basepair Parameters

Buckle(°)-0.14
Open angle(°)-11.3
Propeller (°)-0.08
Stagger (Å)0.00
Shear (Å)0.03
Stretch (Å)3.41

Basepair Geometry

C1'-C1' Distance(Å)11.81
C6-C8 Distance (Å)8.82
Opening (°)93.89
Glycosidic angle- 1 (°)46.47
Glycosidic angle- 2 (°)43.77

Quantum Chemical interaction energy = -6.82 Kcal/mol

(Ref: Panigrahi et.al ,Unpublished data)

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