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

Intra-basepair Parameters

Buckle (°) 2.62
Open angle (°) 26.98
Propeller (°) 4.76
Stagger (Å)-0.04
Shear (Å) 2.18
Stretch (Å) 3.08

Basepair Geometry

C1'-C1' Distance (Å) 4.97
C6/C8-C6/C8 Distance (Å) 8.63
Openiing (°)123.56
Glycosidic angle - 1 (°)104.20
Glycosidic angle - 2 (°)133.93

Quantum Chemical interaction energy (MP2) = -43.78 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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