DFT optimized structure of model ADE(s):URA(h) Trans basepair


Intra-basepair Parameters

Buckle(°)39.83
Open angle(°)3.35
Propeller (°)-1.68
Stagger (Å)-0.57
Shear (Å)-0.32
Stretch (Å)3.36

Basepair Geometry

C1'-C1' Distance(Å)8.2
C6-C8 Distance (Å)7.24
Opening (°)47.35
Glycosidic angle- 1 (°)94.65
Glycosidic angle- 2 (°)18.3

Quantum Chemical interaction energy = -3.13 Kcal/mol

(Ref: Panigrahi et.al ,Unpublished data)

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