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

Intra-basepair Parameters

Buckle (°) 0.47
Open angle (°)-17.59
Propeller (°)-0.72
Stagger (Å)-0.02
Shear (Å) 2.23
Stretch (Å) 2.88

Basepair Geometry

C1'-C1' Distance (Å)10.27
C6/C8-C6/C8 Distance (Å) 9.50
Openiing (°) 21.21
Glycosidic angle - 1 (°)58.35
Glycosidic angle - 2 (°)35.39

Quantum Chemical interaction energy (MP2) = -39.97 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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