Correlation between sugar pucker and the orientation around the C3′O3′ bond (Φ′) in 3′‐mononucleotides

Abstract

AbstractClassical potential functions (CPF) calculations on 3′‐mononucleotides, the building blocks of nucleic acids, predict a correlation between the sugar ring pucker and the torsion angle Φ′ around the C3′O3′ bond. In ribonucleotides, the value of Φ′ depends on the sugar pucker, viz. the C2′‐endo sugar pucker is associated with Φ′ = 210° and 270°, while the C3′‐endo sugar pucker favors only Φ′ = 210°. On the other hand, in deoxyribonucleotides, both sugar puckers show a preference for Φ′ = 180°. These theoretical predictions are fully corroborated by the results obtained from x‐ray and nmr studies on mono‐, di‐, and polynucleotides.