QJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.44Å | Aromatic |
| N01 | C06 | sing | 1.33Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.49Å | |
| C05 | C08 | sing | 1.51Å | 1.49Å | |
| C07 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C11 | sing | 1.53Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C04 | C12 | sing | 1.48Å | 1.45Å | |
| C03 | C13 | sing | 1.48Å | 1.48Å | |
| C02 | N14 | sing | 1.39Å | 1.40Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| N14 | C18 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C13 | N19 | sing | 1.36Å | 1.32Å | Aromatic |
| N19 | N20 | sing | 1.41Å | 1.36Å | Aromatic |
| N20 | N21 | doub | 1.29Å | 1.32Å | Aromatic |
| C13 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| N21 | N22 | sing | 1.28Å | 1.35Å | Aromatic |
| C12 | C23 | doub | 1.40Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.39Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H45 | sing | 1.09Å | 1.10Å | |
| C17 | H44 | sing | 1.09Å | 1.10Å | |
| C17 | H43 | sing | 1.09Å | 1.10Å | |
| C18 | H47 | sing | 1.09Å | 1.10Å | |
| C18 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H49 | sing | 1.08Å | 1.08Å | |
| C24 | H50 | sing | 1.08Å | 1.08Å | |
| C26 | H51 | sing | 1.08Å | 1.08Å | |
| C27 | H52 | sing | 1.08Å | 1.08Å | |
| C08 | H31 | sing | 1.09Å | 1.10Å | |
| C08 | H30 | sing | 1.09Å | 1.10Å | |
| C09 | H32 | sing | 1.09Å | 1.10Å | |
| C09 | H33 | sing | 1.09Å | 1.10Å | |
| N19 | H48 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 122.1° | 120.3° |
| C02 | N01 | C06 | 118.9° | 122.9° |
| N01 | C02 | N14 | 114.4° | 119.9° |
| C02 | C03 | C04 | 118.9° | 118.3° |
| C02 | C03 | C13 | 120.9° | 120.9° |
| C03 | C02 | N14 | 123.5° | 119.8° |
| C03 | C04 | C05 | 118.5° | 118.7° |
| C03 | C04 | C12 | 119.0° | 120.6° |
| C04 | C03 | C13 | 120.1° | 120.8° |
| C04 | C05 | C06 | 117.9° | 119.2° |
| C04 | C05 | C08 | 122.0° | 117.0° |
| C05 | C04 | C12 | 122.4° | 120.6° |
| N01 | C06 | C05 | 123.3° | 120.6° |
| N01 | C06 | C07 | 116.1° | 116.9° |
| C05 | C06 | C07 | 120.6° | 122.5° |
| C06 | C05 | C08 | 120.1° | 123.7° |
| C06 | C07 | C09 | 114.6° | 111.0° |
| C06 | C07 | H29 | 108.1° | 109.1° |
| C06 | C07 | H28 | 108.2° | 109.2° |
| C05 | C08 | C10 | 114.1° | 111.4° |
| C05 | C08 | H31 | 108.3° | 109.1° |
| C05 | C08 | H30 | 108.3° | 109.1° |
| C07 | C09 | C11 | 113.7° | 107.9° |
| C09 | C07 | H29 | 108.2° | 109.2° |
| C09 | C07 | H28 | 108.2° | 109.2° |
| C07 | C09 | H32 | 108.4° | 109.8° |
| C07 | C09 | H33 | 108.4° | 109.8° |
| C08 | C10 | C11 | 114.6° | 108.5° |
| C08 | C10 | H34 | 108.2° | 109.7° |
| C08 | C10 | H35 | 108.2° | 109.7° |
| C10 | C08 | H31 | 108.3° | 109.1° |
| C10 | C08 | H30 | 108.3° | 109.1° |
| C09 | C11 | C10 | 117.2° | 109.6° |
| C09 | C11 | H37 | 107.5° | 109.4° |
| C09 | C11 | H36 | 107.5° | 109.4° |
| C11 | C09 | H32 | 108.4° | 109.8° |
| C11 | C09 | H33 | 108.4° | 109.7° |
| C11 | C10 | H34 | 108.2° | 109.6° |
| C11 | C10 | H35 | 108.1° | 109.7° |
| C10 | C11 | H37 | 107.5° | 109.5° |
| C10 | C11 | H36 | 107.5° | 109.4° |
| C04 | C12 | C23 | 121.6° | 120.9° |
| C04 | C12 | C27 | 122.4° | 120.9° |
| C03 | C13 | N19 | 126.4° | 126.5° |
| C03 | C13 | N22 | 122.6° | 126.5° |
| C02 | N14 | C15 | 118.8° | 111.0° |
| C02 | N14 | C18 | 116.9° | 111.0° |
| N14 | C15 | C16 | 111.4° | 109.5° |
| C15 | N14 | C18 | 113.3° | 111.0° |
| N14 | C15 | H38 | 109.0° | 109.4° |
| N14 | C15 | H39 | 109.0° | 109.5° |
| C16 | C15 | H38 | 109.0° | 109.5° |
| C16 | C15 | H39 | 109.0° | 109.5° |
| C15 | C16 | H41 | 109.5° | 109.5° |
| C15 | C16 | H40 | 109.5° | 109.4° |
| C15 | C16 | H42 | 109.5° | 109.5° |
| N14 | C18 | C17 | 114.8° | 109.5° |
| N14 | C18 | H47 | 108.1° | 109.5° |
| N14 | C18 | H46 | 108.1° | 109.5° |
| C18 | C17 | H45 | 109.5° | 109.4° |
| C18 | C17 | H44 | 109.4° | 109.5° |
| C18 | C17 | H43 | 109.5° | 109.4° |
| C17 | C18 | H47 | 108.1° | 109.5° |
| C17 | C18 | H46 | 108.2° | 109.5° |
| C13 | N19 | N20 | 106.4° | 105.1° |
| N19 | C13 | N22 | 111.0° | 106.9° |
| C13 | N19 | H48 | 126.8° | 127.4° |
| N19 | N20 | N21 | 107.5° | 106.9° |
| N20 | N19 | H48 | 126.8° | 127.5° |
| N20 | N21 | N22 | 109.6° | 110.6° |
| C13 | N22 | N21 | 105.5° | 110.5° |
| C12 | C23 | C24 | 122.9° | 119.0° |
| C23 | C12 | C27 | 116.0° | 118.2° |
| C12 | C23 | H49 | 118.6° | 120.5° |
| C23 | C24 | N25 | 119.6° | 120.9° |
| C24 | C23 | H49 | 118.6° | 120.5° |
| C23 | C24 | H50 | 120.2° | 119.6° |
| C24 | N25 | C26 | 117.6° | 122.0° |
| N25 | C24 | H50 | 120.2° | 119.6° |
| N25 | C26 | C27 | 122.6° | 120.9° |
| N25 | C26 | H51 | 118.7° | 119.5° |
| C12 | C27 | C26 | 121.2° | 119.0° |
| C12 | C27 | H52 | 119.4° | 120.5° |
| C27 | C26 | H51 | 118.7° | 119.6° |
| C26 | C27 | H52 | 119.4° | 120.5° |
| H29 | C07 | H28 | 109.5° | 109.1° |
| H34 | C10 | H35 | 109.5° | 109.7° |
| H37 | C11 | H36 | 109.5° | 109.5° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H41 | C16 | H40 | 109.5° | 109.5° |
| H41 | C16 | H42 | 109.5° | 109.5° |
| H40 | C16 | H42 | 109.5° | 109.5° |
| H45 | C17 | H44 | 109.5° | 109.5° |
| H45 | C17 | H43 | 109.4° | 109.5° |
| H44 | C17 | H43 | 109.5° | 109.5° |
| H47 | C18 | H46 | 109.5° | 109.5° |
| H31 | C08 | H30 | 109.5° | 109.0° |
| H32 | C09 | H33 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N14 | 177.2° | 179.8° |
| N01 | C02 | C03 | C04 | 7.4° | 0.6° |
| C02 | N01 | C06 | C05 | 3.7° | 1.5° |
| C02 | N01 | C06 | C07 | 175.1° | 178.7° |
| N01 | C02 | C03 | C13 | 169.5° | 179.3° |
| N01 | C02 | N14 | C15 | 136.2° | 64.2° |
| N01 | C02 | N14 | C18 | 5.6° | 59.8° |
| C02 | C03 | C04 | C13 | 176.9° | 179.9° |
| C02 | C03 | C04 | C05 | 2.2° | 0.0° |
| C03 | C02 | N01 | C06 | 8.1° | 0.1° |
| C02 | C03 | C04 | C12 | 178.8° | 179.4° |
| C03 | C02 | N14 | C15 | 46.4° | 115.6° |
| C03 | C02 | N14 | C18 | 171.8° | 120.5° |
| C02 | C03 | C13 | N19 | 100.3° | 5.7° |
| C02 | C03 | C13 | N22 | 81.9° | 174.0° |
| C03 | C04 | C05 | C12 | 176.5° | 179.4° |
| C03 | C04 | C05 | C06 | 1.9° | 1.3° |
| C03 | C04 | C05 | C08 | 178.6° | 177.4° |
| C04 | C03 | C02 | N14 | 175.4° | 179.6° |
| C04 | C03 | C13 | N19 | 82.8° | 174.2° |
| C04 | C03 | C13 | N22 | 95.0° | 6.0° |
| C03 | C04 | C12 | C23 | 103.5° | 65.6° |
| C03 | C04 | C12 | C27 | 78.1° | 114.5° |
| C04 | C05 | C06 | N01 | 1.3° | 2.1° |
| C04 | C05 | C06 | C08 | 179.6° | 178.6° |
| C04 | C05 | C06 | C07 | 180.0° | 178.1° |
| C04 | C05 | C08 | C10 | 114.6° | 151.4° |
| C05 | C04 | C03 | C13 | 174.8° | 179.9° |
| C05 | C04 | C12 | C23 | 80.0° | 115.0° |
| C05 | C04 | C12 | C27 | 98.4° | 64.9° |
| C04 | C05 | C08 | H31 | 124.7° | 30.9° |
| C04 | C05 | C08 | H30 | 6.1° | 88.1° |
| N01 | C06 | C05 | C07 | 178.7° | 179.8° |
| N01 | C06 | C05 | C08 | 179.1° | 176.6° |
| N01 | C06 | C07 | C09 | 111.9° | 128.9° |
| C06 | N01 | C02 | N14 | 174.4° | 179.7° |
| N01 | C06 | C07 | H29 | 8.8° | 8.5° |
| N01 | C06 | C07 | H28 | 127.3° | 110.7° |
| C05 | C06 | C07 | C09 | 66.9° | 50.9° |
| C06 | C05 | C08 | C10 | 65.8° | 29.9° |
| C06 | C05 | C04 | C12 | 174.6° | 179.3° |
| C05 | C06 | C07 | H29 | 172.3° | 171.3° |
| C05 | C06 | C07 | H28 | 53.9° | 69.5° |
| C06 | C05 | C08 | H31 | 54.8° | 150.4° |
| C06 | C05 | C08 | H30 | 173.5° | 90.6° |
| C07 | C06 | C05 | C08 | 0.4° | 3.3° |
| C06 | C07 | C09 | H29 | 120.7° | 120.4° |
| C06 | C07 | C09 | H28 | 120.8° | 120.4° |
| C06 | C07 | C09 | C11 | 80.4° | 93.3° |
| C06 | C07 | H29 | H28 | 117.6° | 119.3° |
| C06 | C07 | C09 | H32 | 40.2° | 26.3° |
| C06 | C07 | C09 | H33 | 158.9° | 147.2° |
| C05 | C08 | C10 | H31 | 120.7° | 120.5° |
| C05 | C08 | C10 | H30 | 120.7° | 120.5° |
| C05 | C08 | C10 | C11 | 78.3° | 91.5° |
| C08 | C05 | C04 | C12 | 4.9° | 2.0° |
| C05 | C08 | C10 | H34 | 160.9° | 148.8° |
| C05 | C08 | C10 | H35 | 42.4° | 28.3° |
| C05 | C08 | H31 | H30 | 117.9° | 119.0° |
| C07 | C09 | C11 | H32 | 120.6° | 119.6° |
| C07 | C09 | C11 | H33 | 120.6° | 119.6° |
| C07 | C09 | C11 | C10 | 59.4° | 33.1° |
| C09 | C07 | H29 | H28 | 117.7° | 119.3° |
| C07 | C09 | C11 | H37 | 179.5° | 87.0° |
| C07 | C09 | C11 | H36 | 61.8° | 153.1° |
| C07 | C09 | H32 | H33 | 118.1° | 120.8° |
| C08 | C10 | C11 | C09 | 59.0° | 60.8° |
| C08 | C10 | C11 | H34 | 120.7° | 119.7° |
| C08 | C10 | C11 | H35 | 120.8° | 119.8° |
| C08 | C10 | H34 | H35 | 117.7° | 120.6° |
| C08 | C10 | C11 | H37 | 179.9° | 179.2° |
| C08 | C10 | C11 | H36 | 62.1° | 59.2° |
| C10 | C08 | H31 | H30 | 117.9° | 119.0° |
| C09 | C11 | C10 | H37 | 121.1° | 120.1° |
| C09 | C11 | C10 | H36 | 121.1° | 119.9° |
| C11 | C09 | C07 | H29 | 158.8° | 146.4° |
| C11 | C09 | C07 | H28 | 40.3° | 27.2° |
| C09 | C11 | C10 | H34 | 179.8° | 179.5° |
| C09 | C11 | C10 | H35 | 61.7° | 59.1° |
| C09 | C11 | H37 | H36 | 116.5° | 119.9° |
| C11 | C09 | H32 | H33 | 118.1° | 120.7° |
| C11 | C10 | H34 | H35 | 117.6° | 120.5° |
| C10 | C11 | H37 | H36 | 116.5° | 120.0° |
| C11 | C10 | C08 | H31 | 42.3° | 148.0° |
| C11 | C10 | C08 | H30 | 161.0° | 29.0° |
| C10 | C11 | C09 | H32 | 61.2° | 86.5° |
| C10 | C11 | C09 | H33 | 180.0° | 152.7° |
| C12 | C04 | C03 | C13 | 1.9° | 0.6° |
| C04 | C12 | C23 | C27 | 178.5° | 179.9° |
| C04 | C12 | C23 | C24 | 178.8° | 180.0° |
| C04 | C12 | C27 | C26 | 178.0° | 179.5° |
| C04 | C12 | C23 | H49 | 1.2° | 0.3° |
| C04 | C12 | C27 | H52 | 2.0° | 0.6° |
| C13 | C03 | C02 | N14 | 7.7° | 0.4° |
| C03 | C13 | N19 | N22 | 178.0° | 179.8° |
| C03 | C13 | N19 | N20 | 179.2° | 179.8° |
| C03 | C13 | N22 | N21 | 178.4° | 179.8° |
| C03 | C13 | N19 | H48 | 0.8° | 0.2° |
| C02 | N14 | C15 | C18 | 143.1° | 124.0° |
| C02 | N14 | C15 | C16 | 127.8° | 163.9° |
| C02 | N14 | C18 | C17 | 74.6° | 77.4° |
| C02 | N14 | C15 | H38 | 111.9° | 76.1° |
| C02 | N14 | C15 | H39 | 7.5° | 43.8° |
| C02 | N14 | C18 | H47 | 164.6° | 42.6° |
| C02 | N14 | C18 | H46 | 46.2° | 162.6° |
| N14 | C15 | C16 | H38 | 120.3° | 119.9° |
| N14 | C15 | C16 | H39 | 120.3° | 120.0° |
| C15 | N14 | C18 | C17 | 69.2° | 158.6° |
| N14 | C15 | H38 | H39 | 119.1° | 119.9° |
| N14 | C15 | C16 | H41 | 180.0° | 61.6° |
| N14 | C15 | C16 | H40 | 60.0° | 58.4° |
| N14 | C15 | C16 | H42 | 60.0° | 178.4° |
| C15 | N14 | C18 | H47 | 51.6° | 81.4° |
| C15 | N14 | C18 | H46 | 170.0° | 38.6° |
| C16 | C15 | N14 | C18 | 89.1° | 72.1° |
| C16 | C15 | H38 | H39 | 119.1° | 120.1° |
| C15 | C16 | H41 | H40 | 120.0° | 120.0° |
| C15 | C16 | H41 | H42 | 120.0° | 120.0° |
| C15 | C16 | H40 | H42 | 120.0° | 120.0° |
| N14 | C18 | C17 | H47 | 120.8° | 120.0° |
| N14 | C18 | C17 | H46 | 120.8° | 120.0° |
| C18 | N14 | C15 | H38 | 31.2° | 47.9° |
| C18 | N14 | C15 | H39 | 150.6° | 167.8° |
| N14 | C18 | C17 | H45 | 180.0° | 176.1° |
| N14 | C18 | C17 | H44 | 60.0° | 56.1° |
| N14 | C18 | C17 | H43 | 60.0° | 63.9° |
| N14 | C18 | H47 | H46 | 117.5° | 120.0° |
| C18 | C17 | H45 | H44 | 120.0° | 120.0° |
| C18 | C17 | H45 | H43 | 120.0° | 119.9° |
| C18 | C17 | H44 | H43 | 120.0° | 120.0° |
| C17 | C18 | H47 | H46 | 117.6° | 120.0° |
| C13 | N19 | N20 | H48 | 180.0° | 180.0° |
| C13 | N19 | N20 | N21 | 1.7° | 0.0° |
| N19 | C13 | N22 | N21 | 0.3° | 0.0° |
| N20 | N19 | C13 | N22 | 1.2° | 0.0° |
| N19 | N20 | N21 | N22 | 1.6° | 0.0° |
| N20 | N21 | N22 | C13 | 0.8° | 0.0° |
| N21 | N20 | N19 | H48 | 178.3° | 180.0° |
| N22 | C13 | N19 | H48 | 178.8° | 180.0° |
| C12 | C23 | C24 | H49 | 180.0° | 179.8° |
| C12 | C23 | C24 | N25 | 2.6° | 0.2° |
| C23 | C12 | C27 | C26 | 3.5° | 0.4° |
| C12 | C23 | C24 | H50 | 177.4° | 179.7° |
| C23 | C12 | C27 | H52 | 176.5° | 179.4° |
| C23 | C24 | N25 | H50 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 2.3° | 0.0° |
| C24 | C23 | C12 | C27 | 0.3° | 0.0° |
| C24 | N25 | C26 | C27 | 0.8° | 0.5° |
| N25 | C24 | C23 | H49 | 177.4° | 180.0° |
| C24 | N25 | C26 | H51 | 179.2° | 179.7° |
| N25 | C26 | C27 | C12 | 3.9° | 0.7° |
| N25 | C26 | C27 | H51 | 180.0° | 179.2° |
| C26 | N25 | C24 | H50 | 177.6° | 180.0° |
| N25 | C26 | C27 | H52 | 176.1° | 179.2° |
| C12 | C27 | C26 | H52 | 180.0° | 179.9° |
| C27 | C12 | C23 | H49 | 179.7° | 179.8° |
| C12 | C27 | C26 | H51 | 176.1° | 179.9° |
| H29 | C07 | C09 | H32 | 80.6° | 94.0° |
| H29 | C07 | C09 | H33 | 38.2° | 26.8° |
| H28 | C07 | C09 | H32 | 161.0° | 146.8° |
| H28 | C07 | C09 | H33 | 80.3° | 92.4° |
| H34 | C10 | C11 | H37 | 59.1° | 59.5° |
| H34 | C10 | C11 | H36 | 58.6° | 60.6° |
| H34 | C10 | C08 | H31 | 78.4° | 28.3° |
| H34 | C10 | C08 | H30 | 40.2° | 90.7° |
| H35 | C10 | C11 | H37 | 59.4° | 61.0° |
| H35 | C10 | C11 | H36 | 177.1° | 179.0° |
| H35 | C10 | C08 | H31 | 163.1° | 92.2° |
| H35 | C10 | C08 | H30 | 78.3° | 148.8° |
| H37 | C11 | C09 | H32 | 59.9° | 153.4° |
| H37 | C11 | C09 | H33 | 58.9° | 32.6° |
| H36 | C11 | C09 | H32 | 177.6° | 33.5° |
| H36 | C11 | C09 | H33 | 58.9° | 87.3° |
| H38 | C15 | C16 | H41 | 59.7° | 58.4° |
| H38 | C15 | C16 | H40 | 179.7° | 178.4° |
| H38 | C15 | C16 | H42 | 60.3° | 61.6° |
| H39 | C15 | C16 | H41 | 59.7° | 178.4° |
| H39 | C15 | C16 | H40 | 60.3° | 61.6° |
| H39 | C15 | C16 | H42 | 179.7° | 58.4° |
| H41 | C16 | H40 | H42 | 120.0° | 120.0° |
| H45 | C17 | H44 | H43 | 120.0° | 120.1° |
| H45 | C17 | C18 | H47 | 59.2° | 56.0° |
| H45 | C17 | C18 | H46 | 59.2° | 63.9° |
| H44 | C17 | C18 | H47 | 179.2° | 63.9° |
| H44 | C17 | C18 | H46 | 60.8° | 176.1° |
| H43 | C17 | C18 | H47 | 60.8° | 176.0° |
| H43 | C17 | C18 | H46 | 179.2° | 56.0° |
| H49 | C23 | C24 | H50 | 2.6° | 0.1° |
| H51 | C26 | C27 | H52 | 3.8° | 0.1° |
