DFT optimized structure of GUA(H):CYT(+) cis basepair

Intra-basepair Parameters

Buckle (°) 0.28
Open angle (°) -1.32
Propeller (°)-0.05
Stagger (Å) 0.00
Shear (Å) 0.28
Stretch (Å) 2.76

Basepair Geometry

C1'-C1' Distance (Å) 7.87
C6/C8-C6/C8 Distance (Å) 6.23
Openiing (°) 66.64
Glycosidic angle - 1 (°)62.29
Glycosidic angle - 2 (°)48.01

Quantum Chemical interaction energy (MP2) = -44.95 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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