WL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C01 | sing | 1.48Å | 1.52Å | |
| C11 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| H02 | C02 | sing | 1.08Å | 1.08Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| H03 | C03 | sing | 1.08Å | 1.08Å | |
| C03 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| F13 | C06 | sing | 1.35Å | 1.34Å | |
| C11 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| H07 | C07 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | sing | 1.48Å | 1.51Å | |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| O14 | C12 | doub | 1.21Å | 1.26Å | |
| C12 | O15 | sing | 1.35Å | 1.26Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| O18 | C16 | doub | 1.22Å | 1.22Å | |
| C17 | C16 | sing | 1.48Å | 1.52Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C01 | C11 | 118.4° | 120.3° |
| C16 | C01 | C10 | 122.5° | 120.2° |
| C01 | C16 | O18 | 121.0° | 120.0° |
| C01 | C16 | C17 | 121.2° | 120.0° |
| C11 | C01 | C10 | 119.1° | 119.5° |
| C01 | C11 | C07 | 120.9° | 120.1° |
| C01 | C11 | H11 | 119.6° | 119.9° |
| C01 | C10 | C09 | 119.7° | 119.6° |
| C01 | C10 | C12 | 123.0° | 120.2° |
| H02 | C02 | C03 | 120.2° | 120.0° |
| H02 | C02 | C06 | 120.1° | 119.9° |
| C03 | C02 | C06 | 119.8° | 120.1° |
| C02 | C03 | H03 | 119.8° | 120.1° |
| C02 | C03 | C17 | 120.4° | 119.9° |
| C02 | C06 | C05 | 120.2° | 120.3° |
| C02 | C06 | F13 | 119.8° | 119.8° |
| H03 | C03 | C17 | 119.8° | 120.0° |
| C03 | C17 | C04 | 119.6° | 119.7° |
| C03 | C17 | C16 | 119.1° | 120.2° |
| C17 | C04 | C05 | 120.1° | 119.9° |
| C17 | C04 | H04 | 119.9° | 120.1° |
| C04 | C17 | C16 | 121.3° | 120.1° |
| C05 | C04 | H04 | 119.9° | 120.1° |
| C04 | C05 | C06 | 119.9° | 120.1° |
| C04 | C05 | H05 | 120.0° | 119.9° |
| C06 | C05 | H05 | 120.0° | 119.9° |
| C05 | C06 | F13 | 120.0° | 119.9° |
| C11 | C07 | H07 | 120.2° | 119.9° |
| C11 | C07 | C08 | 119.7° | 120.4° |
| C07 | C11 | H11 | 119.6° | 120.0° |
| H07 | C07 | C08 | 120.1° | 119.7° |
| C07 | C08 | C09 | 120.0° | 120.4° |
| C07 | C08 | H08 | 120.0° | 119.8° |
| C09 | C08 | H08 | 120.0° | 119.8° |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C08 | C09 | H09 | 119.7° | 120.0° |
| C10 | C09 | H09 | 119.7° | 120.0° |
| C09 | C10 | C12 | 117.3° | 120.2° |
| C10 | C12 | O14 | 119.6° | 120.0° |
| C10 | C12 | O15 | 120.2° | 120.0° |
| O14 | C12 | O15 | 120.2° | 120.0° |
| C12 | O15 | HO15 | 109.5° | 117.0° |
| O18 | C16 | C17 | 117.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C01 | C11 | C10 | 179.7° | 179.8° |
| C01 | C16 | C17 | C03 | 150.6° | 174.4° |
| C01 | C16 | C17 | C04 | 31.6° | 5.5° |
| C16 | C01 | C11 | C07 | 179.7° | 179.7° |
| C16 | C01 | C10 | C09 | 179.9° | 179.7° |
| C16 | C01 | C10 | C12 | 0.2° | 0.2° |
| C16 | C01 | C11 | H11 | 0.2° | 0.2° |
| C01 | C16 | O18 | C17 | 179.9° | 179.9° |
| C01 | C11 | C07 | H11 | 180.0° | 179.9° |
| C01 | C11 | C07 | H07 | 179.4° | 180.0° |
| C01 | C11 | C07 | C08 | 0.6° | 0.1° |
| C11 | C01 | C10 | C09 | 0.2° | 0.1° |
| C11 | C01 | C10 | C12 | 179.5° | 180.0° |
| C11 | C01 | C16 | O18 | 151.1° | 76.4° |
| C11 | C01 | C16 | C17 | 29.0° | 103.5° |
| C10 | C01 | C11 | C07 | 0.5° | 0.1° |
| C01 | C10 | C09 | C08 | 0.1° | 0.0° |
| C01 | C10 | C09 | C12 | 179.7° | 180.0° |
| C01 | C10 | C09 | H09 | 180.0° | 180.0° |
| C10 | C01 | C11 | H11 | 179.5° | 180.0° |
| C01 | C10 | C12 | O14 | 109.4° | 5.7° |
| C01 | C10 | C12 | O15 | 71.3° | 174.2° |
| C10 | C01 | C16 | O18 | 28.6° | 103.4° |
| C10 | C01 | C16 | C17 | 151.2° | 76.7° |
| H02 | C02 | C03 | C06 | 180.0° | 179.7° |
| H02 | C02 | C03 | H03 | 0.8° | 0.3° |
| H02 | C02 | C03 | C17 | 179.2° | 179.7° |
| H02 | C02 | C06 | C05 | 179.9° | 179.7° |
| H02 | C02 | C06 | F13 | 0.1° | 0.3° |
| C02 | C03 | H03 | C17 | 180.0° | 180.0° |
| C02 | C03 | C17 | C04 | 1.4° | 0.0° |
| C03 | C02 | C06 | C05 | 0.1° | 0.0° |
| C03 | C02 | C06 | F13 | 179.9° | 180.0° |
| C02 | C03 | C17 | C16 | 179.3° | 179.9° |
| C06 | C02 | C03 | H03 | 179.2° | 180.0° |
| C06 | C02 | C03 | C17 | 0.8° | 0.0° |
| C02 | C06 | C05 | C04 | 0.1° | 0.0° |
| C02 | C06 | C05 | F13 | 179.8° | 180.0° |
| C02 | C06 | C05 | H05 | 179.9° | 179.9° |
| H03 | C03 | C17 | C04 | 178.6° | 180.0° |
| H03 | C03 | C17 | C16 | 0.7° | 0.1° |
| C03 | C17 | C04 | C16 | 177.8° | 179.9° |
| C03 | C17 | C04 | C05 | 1.4° | 0.0° |
| C03 | C17 | C04 | H04 | 178.6° | 180.0° |
| C03 | C17 | C16 | O18 | 29.5° | 5.7° |
| C17 | C04 | C05 | H04 | 180.0° | 180.0° |
| C17 | C04 | C05 | C06 | 0.8° | 0.0° |
| C17 | C04 | C05 | H05 | 179.3° | 180.0° |
| C04 | C17 | C16 | O18 | 148.3° | 174.4° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | F13 | 179.9° | 180.0° |
| C05 | C04 | C17 | C16 | 179.2° | 179.9° |
| H04 | C04 | C05 | C06 | 179.2° | 180.0° |
| H04 | C04 | C05 | H05 | 0.7° | 0.1° |
| H04 | C04 | C17 | C16 | 0.8° | 0.1° |
| H05 | C05 | C06 | F13 | 0.1° | 0.1° |
| C11 | C07 | H07 | C08 | 180.0° | 179.9° |
| C11 | C07 | C08 | C09 | 0.3° | 0.1° |
| C11 | C07 | C08 | H08 | 179.7° | 179.9° |
| H07 | C07 | C08 | C09 | 179.7° | 180.0° |
| H07 | C07 | C08 | H08 | 0.3° | 0.0° |
| H07 | C07 | C11 | H11 | 0.5° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C07 | C08 | C09 | H09 | 180.0° | 180.0° |
| C08 | C07 | C11 | H11 | 179.4° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 179.8° | 180.0° |
| H08 | C08 | C09 | C10 | 180.0° | 180.0° |
| H08 | C08 | C09 | H09 | 0.0° | 0.0° |
| C09 | C10 | C12 | O14 | 70.3° | 174.3° |
| C09 | C10 | C12 | O15 | 109.0° | 5.8° |
| H09 | C09 | C10 | C12 | 0.3° | 0.0° |
| C10 | C12 | O14 | O15 | 179.2° | 179.9° |
| C10 | C12 | O15 | HO15 | 179.3° | 179.9° |
| O14 | C12 | O15 | HO15 | 0.0° | 0.0° |
