DFT optimized structure of ADE(+):GUA(H) cis basepair

Intra-basepair Parameters

Buckle (°) 0.16
Open angle (°)-2.30
Propeller (°) 0.00
Stagger (Å) 0.00
Shear (Å)-0.42
Stretch (Å) 2.85

Basepair Geometry

C1'-C1' Distance (Å)10.33
C6/C8-C6/C8 Distance (Å) 8.18
Openiing (°) 89.63
Glycosidic angle - 1 (°)37.84
Glycosidic angle - 2 (°)52.60

Quantum Chemical interaction energy (MP2) = -40.90 Kcal/mol
(Ref: Chawla et al., J.Phy.Chem.B, 115, 1469)

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