DFT optimized structure of CYT(W):CYT(+) trans basepair

Intra-basepair Parameters

Buckle (°)-0.02
Open angle (°) 4.99
Propeller (°) 0.00
Stagger (Å) 0.00
Shear (Å)-0.17
Stretch (Å) 2.82

Basepair Geometry

C1'-C1' Distance (Å) 8.72
C6/C8-C6/C8 Distance (Å) 8.27
Openiing (°)175.69
Glycosidic angle - 1 (°)33.66
Glycosidic angle - 2 (°)38.04

Quantum Chemical interaction energy (MP2) = -47.88 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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