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

Intra-basepair Parameters

Buckle (°) 0.01
Open angle (°) 13.62
Propeller (°) 0.00
Stagger (Å) 0.00
Shear (Å)-2.33
Stretch (Å) 2.94

Basepair Geometry

C1'-C1' Distance (Å) 7.96
C6/C8-C6/C8 Distance (Å) 8.58
Openiing (°)166.68
Glycosidic angle - 1 (°)43.34
Glycosidic angle - 2 (°)56.04

Quantum Chemical interaction energy (MP2) = -26.68 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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