DFT optimized structure of model GUA(S):URA(W) Cis basepair


Intra-basepair Parameters

Buckle(°)28.41
Open angle(°)13.63
Propeller (°)33.76
Stagger (Å)0.76
Shear (Å)-0.35
Stretch (Å)2.93

Basepair Geometry

C1'-C1' Distance(Å)5.77
C6-C8 Distance (Å)8.13
Opening (°)97.88
Glycosidic angle- 1 (°)60.87
Glycosidic angle- 2 (°)118.39

Quantum Chemical interaction energy = -10.27 Kcal/mol

(Ref: Panigrahi et al., Unpublished data)

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