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

Intra-basepair Parameters

Buckle (°)-0.01
Open angle (°)-15.71
Propeller (°) 0.12
Stagger (Å) 0.01
Shear (Å)-2.31
Stretch (Å) 2.92

Basepair Geometry

C1'-C1' Distance (Å) 8.15
C6/C8-C6/C8 Distance (Å) 8.57
Openiing (°)171.30
Glycosidic angle - 1 (°)72.73
Glycosidic angle - 2 (°)42.59

Quantum Chemical interaction energy (MP2) = -29.42 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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