DFT optimized structure of ADE(s):CYT(h) Cis basepair


Intra-basepair Parameters

Buckle(°)-29.29
Open angle(°)-37.57
Propeller (°)-63.56
Stagger (Å)0.46
Shear (Å)2.82
Stretch (Å)3.37

Basepair Geometry

C1'-C1' Distance(Å)8.07
C6-C8 Distance (Å)8.07
Opening (°)21.38
Glycosidic angle- 1 (°)129.41
Glycosidic angle- 2 (°)23.58

Quantum Chemical interaction energy = -6.36 Kcal/mol

(Ref: Panigrahi et al., Unpublished data)

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