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


Intra-basepair Parameters

Buckle(°)-35.05
Open angle(°)31.30
Propeller (°)-14.08
Stagger (Å)0.87
Shear (Å)3.57
Stretch (Å)3.13

Basepair Geometry

C1'-C1' Distance(Å)8.50
C6-C8 Distance (Å)8.72
Opening (°)125.08
Glycosidic angle- 1 (°)76.71
Glycosidic angle- 2 (°)27.18

Quantum Chemical interaction energy = -8.62 Kcal/mol

(Ref: Panigrahi et al., Unpublished data)

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