DFT optimized structure of model GUA(W):CYT(S) Trabs basepair


Intra-basepair Parameters

Buckle(°)-52.74
Open angle(°)-35.19
Propeller (°)-16.69
Stagger (Å)-0.59
Shear (Å)2.19
Stretch (Å)3.83

Basepair Geometry

C1'-C1' Distance(Å)9.52
C6-C8 Distance (Å)10.08
Opening (°)115.03
Glycosidic angle- 1 (°)36.53
Glycosidic angle- 2 (°)87.7

Quantum Chemical interaction energy = -7.96 Kcal/mol

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 al., Unpublished data)

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