0WA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | S14 | sing | 1.76Å | 1.75Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.76Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.47Å | |
| C12 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.29Å | Aromatic |
| C10 | N9 | sing | 1.39Å | 1.39Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.40Å | 1.41Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.40Å | 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 | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S14 | C13 | C12 | 106.8° | 108.3° |
| C13 | S14 | C10 | 91.4° | 90.1° |
| S14 | C13 | H3 | 126.6° | 125.9° |
| C13 | C12 | C15 | 121.5° | 122.4° |
| C13 | C12 | N11 | 116.7° | 115.2° |
| C12 | C13 | H3 | 126.6° | 125.8° |
| C17 | C16 | C15 | 118.3° | 119.0° |
| C16 | C17 | N18 | 120.8° | 120.9° |
| C16 | C17 | H4 | 119.6° | 119.5° |
| C17 | C16 | H9 | 120.9° | 120.5° |
| C16 | C15 | C12 | 119.8° | 120.9° |
| C16 | C15 | C20 | 119.2° | 118.2° |
| C15 | C16 | H9 | 120.9° | 120.5° |
| C17 | N18 | C19 | 122.8° | 122.0° |
| N18 | C17 | H4 | 119.6° | 119.5° |
| S14 | C10 | N11 | 108.9° | 109.5° |
| S14 | C10 | N9 | 123.3° | 125.2° |
| C15 | C12 | N11 | 121.7° | 122.4° |
| C12 | C15 | C20 | 120.9° | 120.9° |
| C12 | N11 | C10 | 116.1° | 116.9° |
| C15 | C20 | C19 | 118.8° | 119.0° |
| C15 | C20 | H5 | 120.6° | 120.5° |
| N18 | C19 | C20 | 120.1° | 120.9° |
| N18 | C19 | H10 | 120.0° | 119.6° |
| N11 | C10 | N9 | 127.8° | 125.3° |
| C10 | N9 | C8 | 127.8° | 120.0° |
| C10 | N9 | H8 | 116.1° | 120.0° |
| C19 | C20 | H5 | 120.6° | 120.5° |
| C20 | C19 | H10 | 119.9° | 119.5° |
| N9 | C8 | C7 | 123.4° | 120.1° |
| N9 | C8 | C2 | 117.7° | 120.1° |
| C8 | N9 | H8 | 116.1° | 120.0° |
| C7 | C8 | C2 | 118.9° | 119.8° |
| C8 | C7 | C5 | 120.0° | 119.9° |
| C8 | C7 | H2 | 120.0° | 120.0° |
| C8 | C2 | O1 | 119.1° | 120.1° |
| C8 | C2 | C3 | 120.9° | 119.9° |
| O1 | C2 | C3 | 120.0° | 120.0° |
| C2 | O1 | H6 | 109.5° | 114.0° |
| C7 | C5 | F6 | 119.7° | 119.9° |
| C7 | C5 | C4 | 120.7° | 120.1° |
| C5 | C7 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H7 | 120.1° | 120.0° |
| F6 | C5 | C4 | 119.6° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C3 | C4 | H1 | 120.1° | 119.9° |
| C4 | C3 | H7 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C13 | C12 | H3 | 180.0° | 179.7° |
| S14 | C13 | C12 | C15 | 179.1° | 180.0° |
| S14 | C13 | C12 | N11 | 0.8° | 0.2° |
| C13 | S14 | C10 | N11 | 0.3° | 0.3° |
| C13 | S14 | C10 | N9 | 179.8° | 180.0° |
| C13 | C12 | C15 | C16 | 15.1° | 0.2° |
| C12 | C13 | S14 | C10 | 0.3° | 0.3° |
| C13 | C12 | C15 | N11 | 178.2° | 179.7° |
| C13 | C12 | C15 | C20 | 165.8° | 180.0° |
| C13 | C12 | N11 | C10 | 1.1° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C16 | C17 | N18 | H4 | 180.0° | 179.1° |
| C17 | C16 | C15 | C12 | 179.3° | 179.7° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C16 | C17 | N18 | C19 | 0.1° | 0.9° |
| C15 | C16 | C17 | N18 | 0.2° | 0.7° |
| C16 | C15 | C12 | C20 | 179.1° | 179.8° |
| C16 | C15 | C12 | N11 | 163.1° | 179.5° |
| C16 | C15 | C20 | C19 | 0.4° | 0.2° |
| C15 | C16 | C17 | H4 | 179.8° | 179.7° |
| C16 | C15 | C20 | H5 | 179.6° | 179.7° |
| C17 | N18 | C19 | C20 | 0.2° | 0.5° |
| N18 | C17 | C16 | H9 | 179.8° | 179.4° |
| C17 | N18 | C19 | H10 | 179.8° | 179.4° |
| S14 | C10 | N11 | C12 | 0.8° | 0.3° |
| S14 | C10 | N11 | N9 | 179.5° | 179.7° |
| S14 | C10 | N9 | C8 | 175.5° | 6.6° |
| C10 | S14 | C13 | H3 | 179.7° | 180.0° |
| S14 | C10 | N9 | H8 | 4.4° | 173.5° |
| C15 | C12 | N11 | C10 | 179.4° | 179.7° |
| C12 | C15 | C20 | C19 | 179.6° | 180.0° |
| C15 | C12 | C13 | H3 | 0.9° | 0.3° |
| C12 | C15 | C20 | H5 | 0.4° | 0.1° |
| C12 | C15 | C16 | H9 | 0.7° | 0.2° |
| N11 | C12 | C15 | C20 | 16.0° | 0.3° |
| C12 | N11 | C10 | N9 | 179.7° | 180.0° |
| N11 | C12 | C13 | H3 | 179.2° | 180.0° |
| C15 | C20 | C19 | N18 | 0.5° | 0.0° |
| C15 | C20 | C19 | H5 | 180.0° | 179.9° |
| C20 | C15 | C16 | H9 | 179.9° | 180.0° |
| C15 | C20 | C19 | H10 | 179.5° | 180.0° |
| N18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C19 | N18 | C17 | H4 | 179.9° | 180.0° |
| N18 | C19 | C20 | H5 | 179.5° | 179.9° |
| N11 | C10 | N9 | C8 | 5.0° | 173.1° |
| N11 | C10 | N9 | H8 | 175.0° | 6.9° |
| C10 | N9 | C8 | H8 | 180.0° | 180.0° |
| C10 | N9 | C8 | C7 | 23.2° | 31.3° |
| C10 | N9 | C8 | C2 | 158.1° | 148.8° |
| N9 | C8 | C7 | C2 | 178.7° | 179.9° |
| N9 | C8 | C2 | O1 | 0.7° | 0.0° |
| N9 | C8 | C7 | C5 | 179.6° | 180.0° |
| N9 | C8 | C2 | C3 | 179.5° | 179.7° |
| N9 | C8 | C7 | H2 | 0.4° | 0.0° |
| C7 | C8 | C2 | O1 | 179.4° | 180.0° |
| C8 | C7 | C5 | H2 | 180.0° | 180.0° |
| C7 | C8 | C2 | C3 | 0.7° | 0.3° |
| C8 | C7 | C5 | F6 | 179.7° | 180.0° |
| C8 | C7 | C5 | C4 | 0.4° | 0.0° |
| C7 | C8 | N9 | H8 | 156.8° | 148.7° |
| C8 | C2 | O1 | C3 | 179.8° | 179.7° |
| C2 | C8 | C7 | C5 | 1.0° | 0.0° |
| C8 | C2 | C3 | C4 | 0.0° | 0.6° |
| C2 | C8 | C7 | H2 | 179.0° | 179.9° |
| C8 | C2 | O1 | H6 | 180.0° | 90.0° |
| C8 | C2 | C3 | H7 | 179.9° | 179.9° |
| C2 | C8 | N9 | H8 | 21.8° | 31.3° |
| O1 | C2 | C3 | C4 | 179.8° | 179.7° |
| O1 | C2 | C3 | H7 | 0.2° | 0.2° |
| C7 | C5 | F6 | C4 | 179.9° | 180.0° |
| C7 | C5 | C4 | C3 | 0.3° | 0.3° |
| C7 | C5 | C4 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C2 | O1 | H6 | 0.2° | 89.7° |
| F6 | C5 | C4 | C3 | 179.6° | 179.7° |
| F6 | C5 | C4 | H1 | 0.4° | 0.0° |
| F6 | C5 | C7 | H2 | 0.4° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C7 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H7 | 179.4° | 180.0° |
| H1 | C4 | C3 | H7 | 0.6° | 0.3° |
| H4 | C17 | C16 | H9 | 0.2° | 0.4° |
| H5 | C20 | C19 | H10 | 0.5° | 0.1° |
