DFT optimized structure of ADE(W):URA(S) Cis basepair


Intra-basepair Parameters

Buckle(°)-45.45
Open angle(°)-30.68
Propeller (°)-20.69
Stagger (Å)-1.29
Shear (Å)0.56
Stretch (Å)4.20

Basepair Geometry

C1'-C1' Distance(Å)9.58
C6-C8 Distance (Å)10.1
Opening (°)34.72
Glycosidic angle- 1 (°)34.06
Glycosidic angle- 2 (°)108.13

Quantum Chemical interaction energy = -14.55 Kcal/mol

(Ref: Panigrahi et. al, J. Biomol Struct. Dyn.,29,3,2011)

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