DFT optimized structure of ADE(+):CYT(W) cis basepair

Intra-basepair Parameters

Buckle (°) 0.00
Open angle (°)11.69
Propeller (°) 0.00
Stagger (Å) 0.00
Shear (Å) 2.67
Stretch (Å) 2.78

Basepair Geometry

C1'-C1' Distance (Å) 9.75
C6/C8-C6/C8 Distance (Å) 9.91
Openiing (°) 5.35
Glycosidic angle - 1 (°)78.11
Glycosidic angle - 2 (°)42.36

Quantum Chemical interaction energy (MP2) = -39.84 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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