DFT optimized structure of model CYT(+):URA(S) Trans basepair


Intra-basepair Parameters

Buckle(°)-8.19
Open angle(°)-3.71
Propeller (°)-2.52
Stagger (Å)-0.08
Shear (Å)-2.33
Stretch (Å)2.94

Basepair Geometry

C1'-C1' Distance(Å)8.60
C6-C8 Distance (Å)8.60
Opening (°)178.84
Glycosidic angle- 1 (°)46.51
Glycosidic angle- 2 (°)42.63

Quantum Chemical interaction energy = -3.46 Kcal/mol

(Ref: Panigrahi et.al ,Unpublished data)

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