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

Intra-basepair Parameters

Buckle (°) 0.35
Open angle (°) 2.39
Propeller (°)-0.17
Stagger (Å) 0.00
Shear (Å) 2.92
Stretch (Å) 2.78

Basepair Geometry

C1'-C1' Distance (Å)10.41
C6/C8-C6/C8 Distance (Å) 7.41
Openiing (°) 97.45
Glycosidic angle - 1 (°) 5.79
Glycosidic angle - 2 (°)23.35

Quantum Chemical interaction energy (MP2) = -40.87 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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