42Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C10 | sing | 1.46Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.44Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | O17 | sing | 1.36Å | 1.40Å | |
| C6 | N8 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| N8 | C11 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| O17 | C18 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | doub | 1.39Å | 1.45Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | N27 | sing | 1.40Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | F34 | sing | 1.35Å | 1.34Å | |
| N27 | C28 | sing | 1.35Å | 1.34Å | |
| C28 | N29 | sing | 1.35Å | 1.38Å | |
| C28 | O31 | doub | 1.22Å | 1.23Å | |
| N29 | C30 | sing | 1.40Å | 1.39Å | |
| C30 | C35 | doub | 1.39Å | 1.45Å | Aromatic |
| C30 | C39 | sing | 1.39Å | 1.45Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.44Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.43Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.47Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.46Å | Aromatic |
| C38 | C44 | sing | 1.51Å | 1.55Å | |
| C44 | F45 | sing | 1.40Å | 1.31Å | |
| C44 | F46 | sing | 1.40Å | 1.32Å | |
| C44 | F47 | sing | 1.40Å | 1.31Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 125.4° | 119.1° |
| N2 | C1 | C10 | 126.5° | 134.9° |
| C1 | N2 | C3 | 113.6° | 120.4° |
| C6 | C1 | C10 | 108.1° | 106.0° |
| C1 | C6 | C5 | 119.0° | 118.1° |
| C1 | C6 | N8 | 107.1° | 107.2° |
| C1 | C10 | C9 | 106.2° | 107.0° |
| C1 | C10 | H10 | 126.9° | 126.5° |
| N2 | C3 | N4 | 121.7° | 122.3° |
| N2 | C3 | H3 | 119.2° | 118.8° |
| C3 | N4 | C5 | 121.0° | 121.4° |
| N4 | C3 | H3 | 119.2° | 118.8° |
| N4 | C5 | C6 | 119.3° | 118.6° |
| N4 | C5 | O17 | 122.3° | 120.7° |
| C6 | C5 | O17 | 118.3° | 120.7° |
| C5 | C6 | N8 | 133.9° | 134.6° |
| C5 | O17 | C18 | 115.8° | 118.0° |
| C6 | N8 | C9 | 106.9° | 109.8° |
| C6 | N8 | C11 | 126.6° | 125.1° |
| C9 | N8 | C11 | 126.5° | 125.1° |
| N8 | C9 | C10 | 111.7° | 109.9° |
| N8 | C9 | H9 | 124.1° | 125.1° |
| N8 | C11 | H11 | 109.5° | 109.5° |
| N8 | C11 | H11A | 109.5° | 109.5° |
| N8 | C11 | H11B | 109.4° | 109.5° |
| C10 | C9 | H9 | 124.2° | 125.0° |
| C9 | C10 | H10 | 126.9° | 126.5° |
| O17 | C18 | C19 | 119.0° | 120.0° |
| O17 | C18 | C23 | 120.6° | 120.0° |
| C19 | C18 | C23 | 120.2° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C18 | C23 | C22 | 118.7° | 120.0° |
| C18 | C23 | H23 | 120.7° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C20 | C21 | C22 | 120.2° | 119.9° |
| C20 | C21 | N27 | 120.4° | 120.0° |
| C21 | C20 | H20 | 120.5° | 120.0° |
| C22 | C21 | N27 | 119.3° | 120.1° |
| C21 | C22 | C23 | 121.7° | 120.0° |
| C21 | C22 | F34 | 116.1° | 120.0° |
| C21 | N27 | C28 | 121.5° | 120.0° |
| C21 | N27 | HN27 | 119.2° | 120.0° |
| C23 | C22 | F34 | 122.2° | 120.0° |
| C22 | C23 | H23 | 120.7° | 120.0° |
| N27 | C28 | N29 | 113.3° | 120.0° |
| N27 | C28 | O31 | 122.9° | 120.0° |
| C28 | N27 | HN27 | 119.2° | 120.0° |
| N29 | C28 | O31 | 123.8° | 120.0° |
| C28 | N29 | C30 | 124.8° | 120.0° |
| C28 | N29 | HN29 | 117.6° | 120.0° |
| N29 | C30 | C35 | 118.4° | 120.1° |
| N29 | C30 | C39 | 121.8° | 120.1° |
| C30 | N29 | HN29 | 117.6° | 120.0° |
| C35 | C30 | C39 | 119.8° | 119.9° |
| C30 | C35 | C36 | 121.1° | 119.9° |
| C30 | C35 | H35 | 119.4° | 120.0° |
| C30 | C39 | C38 | 119.3° | 119.9° |
| C30 | C39 | H39 | 120.4° | 120.1° |
| C35 | C36 | C37 | 119.5° | 120.1° |
| C36 | C35 | H35 | 119.5° | 120.1° |
| C35 | C36 | H36 | 120.2° | 119.9° |
| C36 | C37 | C38 | 120.5° | 120.1° |
| C37 | C36 | H36 | 120.2° | 120.0° |
| C36 | C37 | H37 | 119.7° | 119.9° |
| C37 | C38 | C39 | 119.7° | 120.1° |
| C37 | C38 | C44 | 120.1° | 119.9° |
| C38 | C37 | H37 | 119.8° | 120.0° |
| C39 | C38 | C44 | 120.1° | 120.0° |
| C38 | C39 | H39 | 120.4° | 120.0° |
| C38 | C44 | F45 | 107.7° | 109.5° |
| C38 | C44 | F46 | 108.0° | 109.5° |
| C38 | C44 | F47 | 108.9° | 109.5° |
| F45 | C44 | F46 | 111.1° | 109.5° |
| F45 | C44 | F47 | 110.6° | 109.4° |
| F46 | C44 | F47 | 110.4° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | C10 | 179.3° | 179.8° |
| C1 | N2 | C3 | N4 | 0.1° | 0.0° |
| N2 | C1 | C6 | C5 | 0.4° | 0.0° |
| N2 | C1 | C6 | N8 | 179.5° | 180.0° |
| N2 | C1 | C10 | C9 | 179.4° | 179.9° |
| C1 | N2 | C3 | H3 | 179.9° | 180.0° |
| N2 | C1 | C10 | H10 | 0.6° | 0.0° |
| C6 | C1 | N2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | N4 | 0.6° | 0.0° |
| C1 | C6 | C5 | N8 | 179.9° | 180.0° |
| C1 | C6 | C5 | O17 | 178.2° | 179.9° |
| C1 | C6 | N8 | C9 | 0.2° | 0.0° |
| C1 | C6 | N8 | C11 | 179.8° | 180.0° |
| C6 | C1 | C10 | C9 | 0.1° | 0.4° |
| C6 | C1 | C10 | H10 | 179.9° | 179.7° |
| C10 | C1 | N2 | C3 | 179.3° | 179.7° |
| C10 | C1 | C6 | C5 | 179.7° | 179.8° |
| C10 | C1 | C6 | N8 | 0.2° | 0.2° |
| C1 | C10 | C9 | N8 | 0.0° | 0.4° |
| C1 | C10 | C9 | H10 | 180.0° | 179.9° |
| C1 | C10 | C9 | H9 | 180.0° | 179.8° |
| N2 | C3 | N4 | H3 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.0° |
| C3 | N4 | C5 | O17 | 178.2° | 180.0° |
| N4 | C5 | C6 | O17 | 178.8° | 179.9° |
| N4 | C5 | C6 | N8 | 179.3° | 180.0° |
| N4 | C5 | O17 | C18 | 16.0° | 4.8° |
| C5 | N4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | N8 | C9 | 179.7° | 180.0° |
| C5 | C6 | N8 | C11 | 0.3° | 0.0° |
| C6 | C5 | O17 | C18 | 165.2° | 175.2° |
| O17 | C5 | C6 | N8 | 1.9° | 0.0° |
| C5 | O17 | C18 | C19 | 113.1° | 77.2° |
| C5 | O17 | C18 | C23 | 72.7° | 103.2° |
| C6 | N8 | C9 | C11 | 180.0° | 180.0° |
| C6 | N8 | C9 | C10 | 0.1° | 0.3° |
| C6 | N8 | C9 | H9 | 179.9° | 180.0° |
| C6 | N8 | C11 | H11 | 180.0° | 90.0° |
| C6 | N8 | C11 | H11A | 60.0° | 150.0° |
| C6 | N8 | C11 | H11B | 60.0° | 30.0° |
| N8 | C9 | C10 | H9 | 180.0° | 179.7° |
| N8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | N8 | C11 | H11 | 0.0° | 90.0° |
| C9 | N8 | C11 | H11A | 120.0° | 30.0° |
| C9 | N8 | C11 | H11B | 120.0° | 150.0° |
| C11 | N8 | C9 | C10 | 179.9° | 179.7° |
| C11 | N8 | C9 | H9 | 0.1° | 0.0° |
| N8 | C11 | H11 | H11A | 120.0° | 120.0° |
| N8 | C11 | H11 | H11B | 120.0° | 120.0° |
| N8 | C11 | H11A | H11B | 119.9° | 120.0° |
| O17 | C18 | C19 | C23 | 174.3° | 179.6° |
| O17 | C18 | C19 | C20 | 173.7° | 179.9° |
| O17 | C18 | C23 | C22 | 173.7° | 179.8° |
| O17 | C18 | C19 | H19 | 6.3° | 0.1° |
| O17 | C18 | C23 | H23 | 6.3° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C23 | C22 | 0.5° | 0.6° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C18 | C23 | H23 | 179.5° | 179.7° |
| C23 | C18 | C19 | C20 | 0.6° | 0.3° |
| C18 | C23 | C22 | C21 | 0.1° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | F34 | 179.6° | 179.7° |
| C23 | C18 | C19 | H19 | 179.4° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | N27 | 178.8° | 180.0° |
| C20 | C21 | C22 | N27 | 178.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.3° |
| C20 | C21 | C22 | F34 | 179.9° | 180.0° |
| C20 | C21 | N27 | C28 | 44.8° | 28.8° |
| C21 | C20 | C19 | H19 | 179.7° | 179.9° |
| C20 | C21 | N27 | HN27 | 135.2° | 151.2° |
| C21 | C22 | C23 | F34 | 179.7° | 179.7° |
| C22 | C21 | N27 | C28 | 136.4° | 151.2° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.7° |
| C22 | C21 | N27 | HN27 | 43.6° | 28.8° |
| N27 | C21 | C22 | C23 | 178.7° | 179.7° |
| N27 | C21 | C22 | F34 | 1.0° | 0.0° |
| C21 | N27 | C28 | HN27 | 180.0° | 180.0° |
| C21 | N27 | C28 | N29 | 176.1° | 175.2° |
| C21 | N27 | C28 | O31 | 4.1° | 4.8° |
| N27 | C21 | C20 | H20 | 1.2° | 0.0° |
| F34 | C22 | C23 | H23 | 0.4° | 0.0° |
| N27 | C28 | N29 | O31 | 179.8° | 180.0° |
| N27 | C28 | N29 | C30 | 173.9° | 175.6° |
| N27 | C28 | N29 | HN29 | 6.1° | 4.4° |
| C28 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C28 | N29 | C30 | C35 | 159.9° | 144.1° |
| C28 | N29 | C30 | C39 | 21.9° | 36.3° |
| N29 | C28 | N27 | HN27 | 3.9° | 4.8° |
| O31 | C28 | N29 | C30 | 6.3° | 4.4° |
| O31 | C28 | N27 | HN27 | 175.9° | 175.2° |
| O31 | C28 | N29 | HN29 | 173.7° | 175.6° |
| N29 | C30 | C35 | C39 | 178.2° | 179.7° |
| N29 | C30 | C35 | C36 | 178.0° | 179.9° |
| N29 | C30 | C39 | C38 | 178.1° | 179.7° |
| N29 | C30 | C35 | H35 | 2.0° | 0.0° |
| N29 | C30 | C39 | H39 | 1.9° | 0.1° |
| C30 | C35 | C36 | H35 | 180.0° | 180.0° |
| C30 | C35 | C36 | C37 | 0.1° | 0.1° |
| C35 | C30 | C39 | C38 | 0.1° | 0.6° |
| C35 | C30 | N29 | HN29 | 20.1° | 35.9° |
| C30 | C35 | C36 | H36 | 179.9° | 179.9° |
| C35 | C30 | C39 | H39 | 179.9° | 179.8° |
| C39 | C30 | C35 | C36 | 0.2° | 0.3° |
| C30 | C39 | C38 | C37 | 0.2° | 0.6° |
| C30 | C39 | C38 | H39 | 180.0° | 179.6° |
| C30 | C39 | C38 | C44 | 178.9° | 179.7° |
| C39 | C30 | N29 | HN29 | 158.1° | 143.7° |
| C39 | C30 | C35 | H35 | 179.8° | 179.7° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.1° | 0.1° |
| C35 | C36 | C37 | H37 | 179.9° | 179.9° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.3° | 0.3° |
| C36 | C37 | C38 | C44 | 178.8° | 180.0° |
| C37 | C36 | C35 | H35 | 179.9° | 180.0° |
| C37 | C38 | C39 | C44 | 179.0° | 179.7° |
| C37 | C38 | C44 | F45 | 116.3° | 0.0° |
| C37 | C38 | C44 | F46 | 123.6° | 120.0° |
| C37 | C38 | C44 | F47 | 3.7° | 120.0° |
| C38 | C37 | C36 | H36 | 179.9° | 180.0° |
| C37 | C38 | C39 | H39 | 179.8° | 179.8° |
| C39 | C38 | C44 | F45 | 64.7° | 179.7° |
| C39 | C38 | C44 | F46 | 55.4° | 59.7° |
| C39 | C38 | C44 | F47 | 175.3° | 60.3° |
| C39 | C38 | C37 | H37 | 179.8° | 179.8° |
| C38 | C44 | F45 | F46 | 118.1° | 120.0° |
| C38 | C44 | F45 | F47 | 118.9° | 120.0° |
| C38 | C44 | F46 | F47 | 118.9° | 120.0° |
| C44 | C38 | C37 | H37 | 1.2° | 0.0° |
| C44 | C38 | C39 | H39 | 1.2° | 0.0° |
| F45 | C44 | F46 | F47 | 123.2° | 119.9° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| H35 | C35 | C36 | H36 | 0.1° | 0.1° |
| H36 | C36 | C37 | H37 | 0.1° | 0.0° |
