DFT optimized structure of model ADE(z):GUA(h) Trans basepair


Intra-basepair Parameters

Buckle(°)-51.40
Open angle(°)11.00
Propeller (°)-12.18
Stagger (Å)-0.05
Shear (Å)2.13
Stretch (Å)3.14

Basepair Geometry

C1'-C1' Distance(Å)9.27
C6-C8 Distance (Å)8.41
Opening (°)26.47
Glycosidic angle- 1(°)6.82
Glycosidic angle- 2(°)89.57

Quantum Chemical interaction energy = -10.73 Kcal/mol

(Ref: Panigrahi et. al, Unpublished data)

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