Data for properties of phosphoramide benzoazole oligonucleotides

This article presents new data on the physicochemical properties of phosphoramide benzoazole oligonucleotides (PABAOs) bearing N-benzothiazole, N-benzimidazole, and N-benzoxazole phosphoramidate groups. The data include: 1) temperature series of circular dichroism and UV-Vis spectra of the native and modified duplexes; 2) data from singular value decomposition analysis of UV-Vis spectra used for pK_a value determination of the phosphoramidate N-benzothiazole moiety; 3) values of thermodynamic parameters (changes in enthalpy, entropy, Gibbs free energy and melting temperature) of DNA/DNA and PABAO/DNA duplexes; 4) partial atomic charges of the phosphoramidate N-benzazole moiety; 5) structures of DNA/DNA and PABAO/DNA duplexes obtained using k-means cluster analysis of molecular dynamics trajectories. The data can be used for rational design of PABAOs as probes for various applications and in basic research. The data are associated with the manuscript "Properties of phosphoramide benzoazole oligonucleotides (PABAOs). III. Structure and hybridization efficiency of N-benzothiazole derivatives".