0WB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.76Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | C12 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.30Å | Aromatic |
| C10 | N9 | sing | 1.39Å | 1.37Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.43Å | 1.43Å | |
| N9 | C8 | sing | 1.40Å | 1.40Å | |
| C21 | N22 | trip | 1.14Å | 1.14Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | F6 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 119.9° | 120.2° |
| C20 | C19 | C18 | 119.9° | 120.3° |
| C20 | C19 | H9 | 120.0° | 119.9° |
| C19 | C20 | H10 | 120.0° | 119.9° |
| C20 | C15 | C12 | 121.1° | 120.1° |
| C20 | C15 | C16 | 120.3° | 119.9° |
| C15 | C20 | H10 | 120.0° | 119.9° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C19 | C18 | H8 | 119.8° | 120.0° |
| C18 | C19 | H9 | 120.0° | 119.8° |
| S14 | C13 | C12 | 108.5° | 108.3° |
| C13 | S14 | C10 | 89.6° | 90.1° |
| S14 | C13 | H6 | 125.8° | 125.9° |
| C13 | C12 | C15 | 120.7° | 122.4° |
| C13 | C12 | N11 | 116.1° | 115.3° |
| C12 | C13 | H6 | 125.7° | 125.8° |
| S14 | C10 | N11 | 110.9° | 109.4° |
| S14 | C10 | N9 | 120.2° | 125.3° |
| C12 | C15 | C16 | 118.6° | 120.0° |
| C15 | C12 | N11 | 123.2° | 122.3° |
| C15 | C16 | C17 | 119.6° | 119.7° |
| C15 | C16 | H7 | 120.2° | 120.1° |
| C18 | C17 | C16 | 119.8° | 119.8° |
| C18 | C17 | C21 | 121.1° | 120.1° |
| C17 | C18 | H8 | 119.8° | 120.0° |
| C12 | N11 | C10 | 114.9° | 116.8° |
| N11 | C10 | N9 | 128.9° | 125.3° |
| C10 | N9 | C8 | 128.6° | 120.0° |
| C10 | N9 | H5 | 115.7° | 120.0° |
| C16 | C17 | C21 | 119.1° | 120.1° |
| C17 | C16 | H7 | 120.2° | 120.1° |
| C17 | C21 | N22 | 178.6° | 180.0° |
| N9 | C8 | C7 | 123.4° | 120.1° |
| N9 | C8 | C2 | 116.3° | 120.1° |
| C8 | N9 | H5 | 115.7° | 120.0° |
| C7 | C8 | C2 | 120.3° | 119.8° |
| C8 | C7 | C5 | 118.7° | 120.0° |
| C8 | C7 | H1 | 120.6° | 120.0° |
| C8 | C2 | O1 | 118.4° | 120.1° |
| C8 | C2 | C3 | 121.0° | 119.8° |
| O1 | C2 | C3 | 120.6° | 120.1° |
| C2 | O1 | H3 | 109.5° | 114.0° |
| C7 | C5 | F6 | 118.8° | 120.0° |
| C7 | C5 | C4 | 121.0° | 120.1° |
| C5 | C7 | H1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.1° |
| C2 | C3 | H4 | 120.8° | 119.9° |
| F6 | C5 | C4 | 120.2° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H4 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H10 | 180.0° | 179.5° |
| C20 | C19 | C18 | H9 | 180.0° | 179.8° |
| C19 | C20 | C15 | C12 | 179.2° | 179.8° |
| C19 | C20 | C15 | C16 | 0.7° | 0.4° |
| C20 | C19 | C18 | C17 | 0.7° | 0.2° |
| C20 | C19 | C18 | H8 | 179.2° | 179.8° |
| C15 | C20 | C19 | C18 | 0.9° | 0.5° |
| C20 | C15 | C12 | C13 | 20.9° | 0.2° |
| C20 | C15 | C12 | C16 | 178.5° | 179.8° |
| C20 | C15 | C12 | N11 | 160.5° | 179.7° |
| C20 | C15 | C16 | C17 | 0.3° | 0.2° |
| C20 | C15 | C16 | H7 | 179.7° | 179.8° |
| C15 | C20 | C19 | H9 | 179.1° | 179.7° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | H10 | 179.0° | 180.0° |
| S14 | C13 | C12 | H6 | 180.0° | 179.7° |
| S14 | C13 | C12 | C15 | 178.8° | 179.7° |
| S14 | C13 | C12 | N11 | 0.2° | 0.2° |
| C13 | S14 | C10 | N11 | 0.4° | 0.4° |
| C13 | S14 | C10 | N9 | 179.9° | 180.0° |
| C12 | C13 | S14 | C10 | 0.2° | 0.3° |
| C13 | C12 | C15 | N11 | 178.6° | 179.9° |
| C13 | C12 | C15 | C16 | 157.6° | 180.0° |
| C13 | C12 | N11 | C10 | 0.5° | 0.1° |
| S14 | C10 | N11 | C12 | 0.6° | 0.3° |
| S14 | C10 | N11 | N9 | 179.6° | 179.7° |
| S14 | C10 | N9 | C8 | 178.5° | 7.2° |
| S14 | C10 | N9 | H5 | 1.5° | 172.8° |
| C10 | S14 | C13 | H6 | 179.8° | 180.0° |
| C15 | C12 | N11 | C10 | 179.1° | 180.0° |
| C12 | C15 | C16 | C17 | 178.8° | 180.0° |
| C15 | C12 | C13 | H6 | 1.2° | 0.0° |
| C12 | C15 | C16 | H7 | 1.2° | 0.0° |
| C12 | C15 | C20 | H10 | 0.8° | 0.2° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C12 | N11 | 21.0° | 0.1° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C21 | 179.5° | 180.0° |
| C16 | C15 | C20 | H10 | 179.2° | 180.0° |
| C18 | C17 | C16 | C21 | 179.4° | 180.0° |
| C18 | C17 | C21 | N22 | 179.6° | 168.4° |
| C18 | C17 | C16 | H7 | 179.9° | 180.0° |
| C17 | C18 | C19 | H9 | 179.2° | 180.0° |
| C12 | N11 | C10 | N9 | 179.7° | 180.0° |
| N11 | C12 | C13 | H6 | 179.9° | 179.9° |
| N11 | C10 | N9 | C8 | 1.1° | 173.2° |
| N11 | C10 | N9 | H5 | 178.8° | 6.8° |
| C10 | N9 | C8 | H5 | 180.0° | 180.0° |
| C10 | N9 | C8 | C7 | 16.9° | 30.8° |
| C10 | N9 | C8 | C2 | 164.7° | 149.2° |
| C16 | C17 | C21 | N22 | 0.2° | 11.6° |
| C16 | C17 | C18 | H8 | 179.6° | 179.9° |
| C21 | C17 | C16 | H7 | 0.5° | 0.0° |
| C21 | C17 | C18 | H8 | 0.3° | 0.0° |
| N9 | C8 | C7 | C2 | 178.3° | 180.0° |
| N9 | C8 | C2 | O1 | 1.0° | 0.3° |
| N9 | C8 | C7 | C5 | 179.5° | 180.0° |
| N9 | C8 | C2 | C3 | 179.4° | 180.0° |
| N9 | C8 | C7 | H1 | 0.4° | 0.3° |
| C7 | C8 | C2 | O1 | 179.5° | 179.7° |
| C8 | C7 | C5 | H1 | 180.0° | 179.7° |
| C7 | C8 | C2 | C3 | 0.9° | 0.0° |
| C8 | C7 | C5 | F6 | 179.4° | 179.8° |
| C8 | C7 | C5 | C4 | 0.8° | 0.3° |
| C7 | C8 | N9 | H5 | 163.1° | 149.2° |
| C8 | C2 | O1 | C3 | 179.6° | 179.7° |
| C2 | C8 | C7 | C5 | 1.2° | 0.0° |
| C8 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C8 | C7 | H1 | 178.8° | 179.8° |
| C8 | C2 | O1 | H3 | 180.0° | 89.7° |
| C8 | C2 | C3 | H4 | 179.8° | 179.7° |
| C2 | C8 | N9 | H5 | 15.3° | 30.8° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C7 | C5 | F6 | C4 | 179.8° | 179.9° |
| C7 | C5 | C4 | C3 | 0.1° | 0.6° |
| C7 | C5 | C4 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | O1 | H3 | 0.4° | 90.0° |
| F6 | C5 | C4 | C3 | 179.9° | 179.5° |
| F6 | C5 | C7 | H1 | 0.6° | 0.0° |
| F6 | C5 | C4 | H2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.4° |
| C4 | C5 | C7 | H1 | 179.2° | 180.0° |
| C5 | C4 | C3 | H4 | 179.8° | 179.4° |
| H2 | C4 | C3 | H4 | 0.2° | 0.0° |
| H8 | C18 | C19 | H9 | 0.8° | 0.0° |
| H9 | C19 | C20 | H10 | 1.0° | 0.2° |
