Table 2.

Structural statistics for 10 lowest-energy A4 conformers

Average rms deviations (rmsd) from experimental data
NOEs, Å	0.053  ± 0.001
Torsion angles, °	0.655  ± 0.031
Dipolar couplings, Hz	2.64  ± 0.05
Average restraint violations
NOEs >0.5 Å	0  ± 0
Torsion angles >5°	0  ± 0
Dipolar couplings >2 Hz*	2.9  ± 1.0
Average rmsd from ideal stereochemistry
rmsd from bonds, Å	0.0142  ± 0.0002
rmsd from angles, °	3.47  ± 0.07
rmsd from impropers, °	1.52  ± 0.08
Coordinate precision
All 10 bp (all atoms)
Pairwise rmsd of 10 structures, Å	0.99
rmsd to average structure, Å	0.86
Inner 8 bp (all atoms)
Pairwise rmsd of 10 structures, Å	0.74
rmsd to average structure, Å	0.60

^*Outside of specified error bounds.