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. 2008 Feb 5;36(6):1805–1812. doi: 10.1093/nar/gkn011

Table 1.

NMR constraints and structural statistics for fully modified 4′-thioDNA

A. NMR constraints
    Distance constraints 786
        Intraresidue distance constraints 452
        Sequential (i, i + 1) distance constraints 228
        Medium-to-long range ≥(i, i + 2) distance constraints 106
    Dihedral angle constraints 120
        ν0–ν4 120
    Planarity constraints for base pairs 12
    Hydrogen bonding constraints 64
B. Structural statistics for 10 final structures
    CNS energies (kcal/mol)
        Etotal 585 ± 11
        Ebond 24 ± 1
        Eangle 128 ± 4
        Eimproper 45 ± 3
        Evdw 117 ± 5
        Enoe 0 ± 0
        Ecdih 6 ± 1
    RMSD from idealized geometry
        Bond lengths (Å) 0.004 ± 0.000
        Bond angles (deg.) 0.71 ± 0.01
        Impropers (deg.) 0.8 ± 0.5
    NOE violations
        Number of violations >0.5 Å 0 ± 0
        RMSD of violations (Å) 0.07 ± 0.001
    Dihedral angle violations
        Number of violations >5° 0 ± 0
        RMSD of violations (deg.) 0.81 ± 0.37
    RMSD of 10 final structures versus mean structure 0.83 ± 0.1
        for all heavy atoms (Å) (terminal residues excluded)