Table 3. Bond lengths, valence angles and torsion angles for EYW in PDB entry 6gh7 with more than 0.02 Å, 5° and 30° deviation from ideal, respectively.
If the values are above the cutoff for at least one set of restraints (GeoStd or QMR), they are listed for both refinements to allow comparison. Bond values are in Å, while bond angles and torsions are in degrees.
| GeoStd | QMR | ||||||
|---|---|---|---|---|---|---|---|
| Large deviations | Target | Actual | Δ | Target | Actual | Δ | |
| Bonds | C1—C15 | 1.534 | 1.514 | 0.020 | 1.551 | 1.521 | 0.031 |
| C1—C12 | 1.530 | 1.548 | −0.018 | 1.546 | 1.574 | −0.028 | |
| Angles | C15—C1—N12 | 111.6 | 118.8 | −7.2 | 112.9 | 117.9 | −5.0 |
| Torsions | C9—C10—C11—N12 | 210.9 | 143.3 | 67.6 | 142.6 | 144.2 | −1.6 |
| C1—C15—N14—C13 | 37.2 | −16.4 | 53.6 | −13.8 | −16.2 | 2.4 | |
| C1—C12—C13—N14 | −6.5 | 31.8 | −38.4 | 27.0 | 30.4 | −3.4 | |