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

Intra-basepair Parameters

Buckle (°)-1.27
Open angle (°) 6.01
Propeller (°)-32.84
Stagger (Å)-0.31
Shear (Å)-0.08
Stretch (Å) 2.68

Basepair Geometry

C1'-C1' Distance (Å)10.28
C6/C8-C6/C8 Distance (Å) 9.71
Openiing (°)162.32
Glycosidic angle - 1 (°)45.85
Glycosidic angle - 2 (°)32.45

Quantum Chemical interaction energy (MP2) = -30.75 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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