. 2023 Nov 21;36(12):1947–1960. doi: 10.1021/acs.chemrestox.3c00226

Table 1. NMR Restraints Used for the 6-oxo-M₁dG Modified Duplex Structural Refinement.

internucleotide restraints	151
intranucleotide restraints	169
6-oxo-M₁dG restraints	22
total NOE restraints	320
backbone torsion angle restraints	95
hydrogen bonding restraints	35
deoxyribose pseudorotation restraints	70
total number of restraints	520
number of distance restraints violations	50
number of torsion angle restraint violations	11
total distance penalty/maximum penalty (kcal/mol)	129.712/7.800
total torsion angle penalty/maximum penalty (kcal/mol)	0.995/0.073
rms distances (Å)	0.0228
rms angles (deg)	2.305
distance restraint force field (kcal/mol/Å²)	30
torsion angle restraint force field (kcal/mol/deg²)	30

Table 1. NMR Restraints Used for the 6-oxo-M1dG Modified Duplex Structural Refinement.