DFT optimized structure of model ADE(w):CYT(s) Trans basepair


Intra-basepair Parameters

Buckle(°)-75.26
Open angle(°)-27.85
Propeller (°)-31.57
Stagger (Å)-1.1
Shear (Å)0.59
Stretch (Å)4.29

Basepair Geometry

C1'-C1' Distance(Å)9.28
C6-C8 Distance (Å)9.89
Opening (°)99.90
Glycosidic angle- 1 (°)45.28
Glycosidic angle- 2 (°)90.11

Quantum Chemical interaction energy = -4.31 Kcal/mol

(Ref: Panigrahi wt. al et al., Unpublished data )

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