PDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.18Å | |
| C1 | C3 | sing | 1.47Å | 1.60Å | |
| C1 | N17 | sing | 1.35Å | 1.46Å | |
| C3 | C4 | doub | 1.40Å | 1.60Å | Aromatic |
| C3 | C12 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | F7 | sing | 1.35Å | 1.37Å | |
| C6 | C8 | doub | 1.40Å | 1.55Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | N33 | sing | 1.39Å | 1.48Å | |
| C10 | C12 | doub | 1.38Å | 1.63Å | Aromatic |
| C10 | C29 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | sing | 1.39Å | 1.62Å | |
| N13 | C15 | sing | 1.34Å | 1.47Å | |
| N13 | C18 | sing | 1.46Å | 1.45Å | |
| C15 | O16 | doub | 1.22Å | 1.18Å | |
| C15 | N17 | sing | 1.34Å | 1.43Å | |
| N17 | N26 | sing | 1.37Å | 1.43Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | C23 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | C23 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| N26 | HN26 | sing | 1.01Å | 1.00Å | |
| N26 | HN2A | sing | 1.01Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N33 | C34 | sing | 1.47Å | 1.49Å | |
| N33 | C42 | sing | 1.48Å | 1.47Å | |
| C34 | C37 | sing | 1.54Å | 1.43Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C37 | C39 | sing | 1.55Å | 1.42Å | |
| C37 | C45 | sing | 1.53Å | 1.44Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | C42 | sing | 1.55Å | 1.51Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | N51 | sing | 1.47Å | 1.44Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| C47 | H47B | sing | 1.09Å | 1.10Å | |
| N51 | HN51 | sing | 1.01Å | 1.00Å | |
| N51 | HN5A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 119.4° | 120.8° |
| O2 | C1 | N17 | 120.6° | 120.8° |
| C3 | C1 | N17 | 120.0° | 118.3° |
| C1 | C3 | C4 | 118.6° | 121.6° |
| C1 | C3 | C12 | 120.1° | 118.2° |
| C1 | N17 | C15 | 121.6° | 121.3° |
| C1 | N17 | N26 | 119.0° | 119.3° |
| C4 | C3 | C12 | 121.4° | 120.2° |
| C3 | C4 | C6 | 119.9° | 119.7° |
| C3 | C4 | H4 | 120.1° | 120.2° |
| C3 | C12 | C10 | 118.9° | 119.7° |
| C3 | C12 | N13 | 117.5° | 118.8° |
| C6 | C4 | H4 | 120.1° | 120.1° |
| C4 | C6 | F7 | 121.0° | 119.8° |
| C4 | C6 | C8 | 120.1° | 120.4° |
| F7 | C6 | C8 | 119.0° | 119.8° |
| C6 | C8 | C10 | 120.8° | 120.4° |
| C6 | C8 | N33 | 118.1° | 119.8° |
| C10 | C8 | N33 | 121.0° | 119.7° |
| C8 | C10 | C12 | 119.0° | 119.6° |
| C8 | C10 | C29 | 118.5° | 120.2° |
| C8 | N33 | C34 | 123.3° | 111.0° |
| C8 | N33 | C42 | 127.9° | 111.0° |
| C12 | C10 | C29 | 122.4° | 120.2° |
| C10 | C12 | N13 | 123.6° | 121.5° |
| C10 | C29 | H29 | 109.5° | 109.5° |
| C10 | C29 | H29A | 109.5° | 109.5° |
| C10 | C29 | H29B | 109.5° | 109.5° |
| C12 | N13 | C15 | 121.6° | 120.6° |
| C12 | N13 | C18 | 114.2° | 119.7° |
| C15 | N13 | C18 | 123.9° | 119.7° |
| N13 | C15 | O16 | 120.3° | 118.7° |
| N13 | C15 | N17 | 119.2° | 122.8° |
| N13 | C18 | C20 | 113.2° | 117.5° |
| N13 | C18 | C23 | 117.4° | 117.5° |
| N13 | C18 | H18 | 95.5° | 115.6° |
| O16 | C15 | N17 | 120.5° | 118.6° |
| C15 | N17 | N26 | 119.3° | 119.3° |
| N17 | N26 | HN26 | 109.5° | 111.0° |
| N17 | N26 | HN2A | 109.5° | 111.0° |
| C20 | C18 | C23 | 59.3° | 60.0° |
| C20 | C18 | H18 | 137.2° | 117.5° |
| C18 | C20 | C23 | 60.5° | 60.0° |
| C18 | C20 | H20 | 130.6° | 117.5° |
| C18 | C20 | H20A | 130.6° | 117.5° |
| C23 | C18 | H18 | 133.7° | 117.5° |
| C18 | C23 | C20 | 60.3° | 60.0° |
| C18 | C23 | H23 | 130.7° | 117.5° |
| C18 | C23 | H23A | 130.7° | 117.5° |
| C23 | C20 | H20 | 130.6° | 117.5° |
| C23 | C20 | H20A | 130.7° | 117.5° |
| C20 | C23 | H23 | 130.8° | 117.5° |
| C20 | C23 | H23A | 130.7° | 117.5° |
| H20 | C20 | H20A | 82.2° | 115.5° |
| H23 | C23 | H23A | 82.0° | 115.6° |
| HN26 | N26 | HN2A | 109.5° | 110.9° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| C34 | N33 | C42 | 108.8° | 108.5° |
| N33 | C34 | C37 | 105.2° | 107.3° |
| N33 | C34 | H34 | 110.9° | 109.8° |
| N33 | C34 | H34A | 110.9° | 109.9° |
| N33 | C42 | C39 | 103.3° | 104.8° |
| N33 | C42 | H42 | 111.6° | 110.4° |
| N33 | C42 | H42A | 111.6° | 110.4° |
| C37 | C34 | H34 | 110.9° | 109.9° |
| C37 | C34 | H34A | 110.9° | 109.9° |
| C34 | C37 | C39 | 109.0° | 103.1° |
| C34 | C37 | C45 | 109.7° | 110.7° |
| C34 | C37 | H37 | 111.0° | 110.7° |
| H34 | C34 | H34A | 108.0° | 110.0° |
| C39 | C37 | C45 | 113.3° | 110.7° |
| C39 | C37 | H37 | 107.2° | 110.7° |
| C37 | C39 | C42 | 106.4° | 101.6° |
| C37 | C39 | H39 | 110.5° | 111.0° |
| C37 | C39 | H39A | 110.5° | 111.1° |
| C45 | C37 | H37 | 106.6° | 110.7° |
| C37 | C45 | C47 | 110.6° | 109.5° |
| C37 | C45 | N51 | 109.1° | 109.5° |
| C37 | C45 | H45 | 108.8° | 109.5° |
| C42 | C39 | H39 | 110.5° | 111.0° |
| C42 | C39 | H39A | 110.5° | 111.0° |
| C39 | C42 | H42 | 111.6° | 110.4° |
| C39 | C42 | H42A | 111.6° | 110.4° |
| H39 | C39 | H39A | 108.4° | 110.9° |
| H42 | C42 | H42A | 107.3° | 110.3° |
| C47 | C45 | N51 | 108.8° | 109.4° |
| C47 | C45 | H45 | 109.0° | 109.5° |
| C45 | C47 | H47 | 109.5° | 109.4° |
| C45 | C47 | H47A | 109.5° | 109.5° |
| C45 | C47 | H47B | 109.5° | 109.5° |
| N51 | C45 | H45 | 110.5° | 109.5° |
| C45 | N51 | HN51 | 109.5° | 111.0° |
| C45 | N51 | HN5A | 109.4° | 111.0° |
| H47 | C47 | H47A | 109.5° | 109.4° |
| H47 | C47 | H47B | 109.5° | 109.5° |
| H47A | C47 | H47B | 109.5° | 109.5° |
| HN51 | N51 | HN5A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | N17 | 178.7° | 179.7° |
| O2 | C1 | C3 | C4 | 1.4° | 0.0° |
| O2 | C1 | C3 | C12 | 178.8° | 180.0° |
| O2 | C1 | N17 | C15 | 178.6° | 179.7° |
| O2 | C1 | N17 | N26 | 0.1° | 0.0° |
| C1 | C3 | C4 | C12 | 179.8° | 180.0° |
| C1 | C3 | C4 | C6 | 179.8° | 179.9° |
| C1 | C3 | C4 | H4 | 0.2° | 0.0° |
| C1 | C3 | C12 | C10 | 179.8° | 180.0° |
| C1 | C3 | C12 | N13 | 0.1° | 0.0° |
| C3 | C1 | N17 | C15 | 0.1° | 0.6° |
| C3 | C1 | N17 | N26 | 178.8° | 179.7° |
| N17 | C1 | C3 | C4 | 179.9° | 179.7° |
| N17 | C1 | C3 | C12 | 0.1° | 0.3° |
| C1 | N17 | C15 | N13 | 0.2° | 0.6° |
| C1 | N17 | C15 | O16 | 178.7° | 179.7° |
| C1 | N17 | C15 | N26 | 178.8° | 179.7° |
| C1 | N17 | N26 | HN26 | 180.0° | 0.0° |
| C1 | N17 | N26 | HN2A | 60.0° | 123.9° |
| C3 | C4 | C6 | H4 | 180.0° | 179.9° |
| C3 | C4 | C6 | F7 | 180.0° | 180.0° |
| C3 | C4 | C6 | C8 | 0.0° | 0.0° |
| C4 | C3 | C12 | C10 | 0.3° | 0.0° |
| C4 | C3 | C12 | N13 | 179.9° | 180.0° |
| C12 | C3 | C4 | C6 | 0.0° | 0.1° |
| C12 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C12 | C10 | C8 | 0.7° | 0.0° |
| C3 | C12 | C10 | N13 | 179.7° | 180.0° |
| C3 | C12 | C10 | C29 | 179.2° | 180.0° |
| C3 | C12 | N13 | C15 | 0.0° | 0.0° |
| C3 | C12 | N13 | C18 | 173.8° | 180.0° |
| C4 | C6 | F7 | C8 | 180.0° | 180.0° |
| C4 | C6 | C8 | C10 | 0.3° | 0.0° |
| C4 | C6 | C8 | N33 | 176.8° | 179.9° |
| H4 | C4 | C6 | F7 | 0.0° | 0.0° |
| H4 | C4 | C6 | C8 | 180.0° | 180.0° |
| F7 | C6 | C8 | C10 | 179.6° | 180.0° |
| F7 | C6 | C8 | N33 | 3.1° | 0.1° |
| C6 | C8 | C10 | N33 | 176.4° | 179.9° |
| C6 | C8 | C10 | C12 | 0.7° | 0.0° |
| C6 | C8 | C10 | C29 | 179.2° | 180.0° |
| C6 | C8 | N33 | C34 | 82.5° | 59.9° |
| C6 | C8 | N33 | C42 | 95.2° | 60.8° |
| C8 | C10 | C12 | C29 | 178.5° | 179.9° |
| C8 | C10 | C12 | N13 | 179.6° | 179.9° |
| C8 | C10 | C29 | H29 | 89.3° | 106.1° |
| C8 | C10 | C29 | H29A | 150.7° | 133.8° |
| C8 | C10 | C29 | H29B | 30.7° | 13.8° |
| C10 | C8 | N33 | C34 | 94.0° | 120.0° |
| C10 | C8 | N33 | C42 | 88.3° | 119.2° |
| N33 | C8 | C10 | C12 | 177.0° | 180.0° |
| N33 | C8 | C10 | C29 | 4.4° | 0.1° |
| C8 | N33 | C34 | C42 | 178.1° | 122.2° |
| C8 | N33 | C34 | C37 | 178.9° | 123.2° |
| C8 | N33 | C34 | H34 | 58.9° | 117.3° |
| C8 | N33 | C34 | H34A | 61.1° | 3.8° |
| C8 | N33 | C42 | C39 | 165.1° | 146.3° |
| C8 | N33 | C42 | H42 | 45.1° | 27.5° |
| C8 | N33 | C42 | H42A | 74.9° | 94.8° |
| C10 | C12 | N13 | C15 | 179.7° | 180.0° |
| C10 | C12 | N13 | C18 | 5.9° | 0.0° |
| C12 | C10 | C29 | H29 | 89.2° | 73.8° |
| C12 | C10 | C29 | H29A | 30.8° | 46.2° |
| C12 | C10 | C29 | H29B | 150.8° | 166.3° |
| C29 | C10 | C12 | N13 | 1.1° | 0.0° |
| C10 | C29 | H29 | H29A | 120.0° | 120.0° |
| C10 | C29 | H29 | H29B | 120.0° | 120.0° |
| C10 | C29 | H29A | H29B | 120.0° | 120.0° |
| C12 | N13 | C15 | C18 | 173.2° | 180.0° |
| C12 | N13 | C15 | O16 | 178.7° | 180.0° |
| C12 | N13 | C15 | N17 | 0.2° | 0.3° |
| C12 | N13 | C18 | C20 | 84.1° | 91.6° |
| C12 | N13 | C18 | C23 | 150.3° | 160.2° |
| C12 | N13 | C18 | H18 | 63.5° | 54.1° |
| N13 | C15 | O16 | N17 | 178.5° | 179.7° |
| N13 | C15 | N17 | N26 | 178.9° | 179.7° |
| C15 | N13 | C18 | C20 | 89.5° | 88.4° |
| C15 | N13 | C18 | C23 | 23.3° | 19.8° |
| C15 | N13 | C18 | H18 | 122.9° | 125.9° |
| C18 | N13 | C15 | O16 | 8.1° | 0.0° |
| C18 | N13 | C15 | N17 | 173.3° | 179.7° |
| N13 | C18 | C20 | C23 | 109.1° | 107.5° |
| N13 | C18 | C20 | H18 | 128.2° | 145.0° |
| N13 | C18 | C23 | H18 | 130.1° | 145.0° |
| N13 | C18 | C20 | H20 | 10.9° | 0.0° |
| N13 | C18 | C20 | H20A | 130.9° | 145.1° |
| N13 | C18 | C23 | H23 | 137.9° | 145.1° |
| N13 | C18 | C23 | H23A | 17.9° | 0.0° |
| O16 | C15 | N17 | N26 | 2.5° | 0.0° |
| C15 | N17 | N26 | HN26 | 1.2° | 179.7° |
| C15 | N17 | N26 | HN2A | 121.2° | 55.8° |
| N17 | N26 | HN26 | HN2A | 120.0° | 123.9° |
| C20 | C18 | C23 | H18 | 127.8° | 107.5° |
| C18 | C20 | C23 | H20 | 120.0° | 107.5° |
| C18 | C20 | C23 | H20A | 120.0° | 107.5° |
| C18 | C20 | H20 | H20A | 138.4° | 145.8° |
| C20 | C18 | C23 | H23 | 120.0° | 107.5° |
| C20 | C18 | C23 | H23A | 120.0° | 107.5° |
| C18 | C23 | H23 | H23A | 138.5° | 145.7° |
| H18 | C18 | C20 | H20 | 117.3° | 145.1° |
| H18 | C18 | C20 | H20A | 2.7° | 0.0° |
| H18 | C18 | C23 | H23 | 7.8° | 0.0° |
| H18 | C18 | C23 | H23A | 112.2° | 145.0° |
| C23 | C20 | H20 | H20A | 138.4° | 145.6° |
| C20 | C23 | H23 | H23A | 138.5° | 145.7° |
| H20 | C20 | C23 | H23 | 120.0° | 145.0° |
| H20 | C20 | C23 | H23A | 0.1° | 0.0° |
| H20A | C20 | C23 | H23 | 0.0° | 0.0° |
| H20A | C20 | C23 | H23A | 120.0° | 145.0° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
| N33 | C34 | C37 | H34 | 120.0° | 119.4° |
| N33 | C34 | C37 | H34A | 120.0° | 119.4° |
| N33 | C34 | H34 | H34A | 121.7° | 121.1° |
| N33 | C34 | C37 | C39 | 19.2° | 22.3° |
| N33 | C34 | C37 | C45 | 105.4° | 140.7° |
| N33 | C34 | C37 | H37 | 137.1° | 96.2° |
| C34 | N33 | C42 | C39 | 12.9° | 24.1° |
| C34 | N33 | C42 | H42 | 132.9° | 94.8° |
| C34 | N33 | C42 | H42A | 107.1° | 143.0° |
| C42 | N33 | C34 | C37 | 3.0° | 1.0° |
| C42 | N33 | C34 | H34 | 123.0° | 120.4° |
| C42 | N33 | C34 | H34A | 117.0° | 118.4° |
| N33 | C42 | C39 | C37 | 24.5° | 37.1° |
| N33 | C42 | C39 | H42 | 120.0° | 118.9° |
| N33 | C42 | C39 | H42A | 120.0° | 118.9° |
| N33 | C42 | C39 | H39 | 144.5° | 81.0° |
| N33 | C42 | C39 | H39A | 95.5° | 155.2° |
| N33 | C42 | H42 | H42A | 122.5° | 122.3° |
| C37 | C34 | H34 | H34A | 121.8° | 121.1° |
| C34 | C37 | C39 | C45 | 122.4° | 118.4° |
| C34 | C37 | C39 | H37 | 120.3° | 118.4° |
| C34 | C37 | C45 | H37 | 120.2° | 123.2° |
| C34 | C37 | C39 | C42 | 27.9° | 35.6° |
| C34 | C37 | C39 | H39 | 147.9° | 82.4° |
| C34 | C37 | C39 | H39A | 92.1° | 153.7° |
| C34 | C37 | C45 | C47 | 174.4° | 180.0° |
| C34 | C37 | C45 | N51 | 54.8° | 60.0° |
| C34 | C37 | C45 | H45 | 65.8° | 60.1° |
| H34 | C34 | C37 | C39 | 139.2° | 97.1° |
| H34 | C34 | C37 | C45 | 14.6° | 21.3° |
| H34 | C34 | C37 | H37 | 102.9° | 144.5° |
| H34A | C34 | C37 | C39 | 100.8° | 141.7° |
| H34A | C34 | C37 | C45 | 134.7° | 99.9° |
| H34A | C34 | C37 | H37 | 17.2° | 23.3° |
| C39 | C37 | C45 | H37 | 117.7° | 123.2° |
| C37 | C39 | C42 | H39 | 120.0° | 118.1° |
| C37 | C39 | C42 | H39A | 120.0° | 118.1° |
| C37 | C39 | H39 | H39A | 121.2° | 124.0° |
| C37 | C39 | C42 | H42 | 144.5° | 81.8° |
| C37 | C39 | C42 | H42A | 95.5° | 155.9° |
| C39 | C37 | C45 | C47 | 63.5° | 66.4° |
| C39 | C37 | C45 | N51 | 176.9° | 173.6° |
| C39 | C37 | C45 | H45 | 56.3° | 53.6° |
| C45 | C37 | C39 | C42 | 94.6° | 154.0° |
| C45 | C37 | C39 | H39 | 25.4° | 36.0° |
| C45 | C37 | C39 | H39A | 145.5° | 87.9° |
| C37 | C45 | C47 | N51 | 119.7° | 120.0° |
| C37 | C45 | C47 | H45 | 119.6° | 120.0° |
| C37 | C45 | N51 | H45 | 119.6° | 120.0° |
| C37 | C45 | C47 | H47 | 180.0° | 60.0° |
| C37 | C45 | C47 | H47A | 60.0° | 179.9° |
| C37 | C45 | C47 | H47B | 60.0° | 60.0° |
| C37 | C45 | N51 | HN51 | 180.0° | 60.0° |
| C37 | C45 | N51 | HN5A | 60.0° | 176.1° |
| H37 | C37 | C39 | C42 | 148.1° | 82.8° |
| H37 | C37 | C39 | H39 | 91.9° | 159.2° |
| H37 | C37 | C39 | H39A | 28.2° | 35.3° |
| H37 | C37 | C45 | C47 | 54.2° | 56.8° |
| H37 | C37 | C45 | N51 | 65.4° | 63.2° |
| H37 | C37 | C45 | H45 | 174.0° | 176.8° |
| C42 | C39 | H39 | H39A | 121.2° | 123.8° |
| C39 | C42 | H42 | H42A | 122.5° | 122.3° |
| H39 | C39 | C42 | H42 | 95.5° | 160.1° |
| H39 | C39 | C42 | H42A | 24.5° | 37.8° |
| H39A | C39 | C42 | H42 | 24.5° | 36.3° |
| H39A | C39 | C42 | H42A | 144.5° | 85.9° |
| C47 | C45 | N51 | H45 | 119.7° | 120.0° |
| C45 | C47 | H47 | H47A | 120.0° | 120.0° |
| C45 | C47 | H47 | H47B | 120.0° | 120.0° |
| C45 | C47 | H47A | H47B | 120.0° | 120.1° |
| C47 | C45 | N51 | HN51 | 59.3° | 60.0° |
| C47 | C45 | N51 | HN5A | 179.3° | 64.0° |
| N51 | C45 | C47 | H47 | 60.3° | 180.0° |
| N51 | C45 | C47 | H47A | 59.7° | 60.1° |
| N51 | C45 | C47 | H47B | 179.8° | 60.0° |
| C45 | N51 | HN51 | HN5A | 120.0° | 123.9° |
| H45 | C45 | C47 | H47 | 60.4° | 60.0° |
| H45 | C45 | C47 | H47A | 179.6° | 59.9° |
| H45 | C45 | C47 | H47B | 59.6° | 180.0° |
| H45 | C45 | N51 | HN51 | 60.4° | 180.0° |
| H45 | C45 | N51 | HN5A | 59.6° | 56.0° |
| H47 | C47 | H47A | H47B | 120.0° | 120.0° |
