Table 1. NMR Restraints and Statistical Analysis of the Refined Structure of the OL-1b Duplex.

NMR restraints (no.)
total restraints for rMD calculations	772
experimental NOE distance restraints	211
intranucleotide NOE restraints	114
internucleotide NOE restraints	97
restraints of 7amG base	31
empirical base pair restraints	52
empirical torsion angle restraints	200
backbone torsion angle restraints	100
deoxyribose torsion angle restraints	100
structure refinement statisticsa
no. of distance restraint violations	54
no. of torsion restraint violations	11
total distance penalty/maximal penalty (kcal/mol)	2.84/0.01
total torsion penalty/maximal penalty (kcal/mol)	1.13/0.30
distant restraint force field (kcal mol–1 Å–2)	32
torsion restraint force field (kcal mol–1 deg–2)	32
NMR R factor (Rx) (×10–2)b	8.89
intranucleotide NOEs	6.13
internucleotide NOEs	12.6
root-mean-square deviation of refined structures (on all atoms)	0.45

^aThe mixing time used to calculate R_x was 250 ms.

^bR_x = ∑|(a₀)_i^1/6 – (a_c)_i^1/6|/|(a₀)_i^1/6|, where a₀ and a_c are the intensities of observed (non-zero) and calculated NOE cross-peaks, respectively.