QJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.41Å | |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.49Å | |
| C2 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.47Å | 1.45Å | |
| C6 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.48Å | |
| C10 | C16 | sing | 1.53Å | 1.48Å | |
| C11 | C17 | sing | 1.53Å | 1.48Å | |
| C13 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.52Å | |
| C16 | C20 | sing | 1.53Å | 1.49Å | |
| C17 | C20 | sing | 1.53Å | 1.47Å | |
| C19 | O21 | doub | 1.21Å | 1.27Å | |
| C19 | O22 | sing | 1.34Å | 1.24Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 129.6° | 120.2° |
| C2 | C1 | C4 | 115.7° | 119.6° |
| C1 | C2 | N5 | 120.3° | 120.1° |
| C1 | C2 | C6 | 120.4° | 119.8° |
| C3 | C1 | C4 | 114.7° | 120.2° |
| C1 | C3 | C7 | 122.1° | 120.1° |
| C1 | C3 | C8 | 122.2° | 120.1° |
| C1 | C4 | C9 | 124.8° | 120.0° |
| C1 | C4 | H23 | 117.6° | 120.0° |
| N5 | C2 | C6 | 119.1° | 120.1° |
| C2 | N5 | C10 | 116.4° | 111.0° |
| C2 | N5 | C11 | 130.4° | 111.0° |
| C2 | C6 | C12 | 121.7° | 120.0° |
| C2 | C6 | H24 | 119.2° | 120.0° |
| C7 | C3 | C8 | 114.7° | 119.8° |
| C3 | C7 | C13 | 126.3° | 119.9° |
| C3 | C7 | H25 | 116.9° | 120.1° |
| C3 | C8 | C14 | 119.9° | 119.9° |
| C3 | C8 | H26 | 120.1° | 120.1° |
| C4 | C9 | C12 | 117.7° | 120.3° |
| C4 | C9 | C15 | 115.8° | 119.9° |
| C9 | C4 | H23 | 117.6° | 120.0° |
| C10 | N5 | C11 | 109.1° | 111.2° |
| N5 | C10 | C16 | 105.6° | 109.5° |
| N5 | C10 | H28 | 110.4° | 109.4° |
| N5 | C10 | H27 | 110.4° | 109.4° |
| N5 | C11 | C17 | 108.3° | 109.5° |
| N5 | C11 | H29 | 109.8° | 109.5° |
| N5 | C11 | H30 | 109.7° | 109.5° |
| C6 | C12 | C9 | 119.6° | 120.3° |
| C12 | C6 | H24 | 119.2° | 119.9° |
| C6 | C12 | H31 | 120.2° | 119.8° |
| C12 | C9 | C15 | 126.5° | 119.9° |
| C9 | C12 | H31 | 120.2° | 119.8° |
| C7 | C13 | C18 | 117.3° | 120.1° |
| C7 | C13 | H32 | 121.4° | 119.9° |
| C13 | C7 | H25 | 116.8° | 120.0° |
| C8 | C14 | C18 | 121.4° | 120.1° |
| C14 | C8 | H26 | 120.1° | 120.1° |
| C8 | C14 | H33 | 119.3° | 119.9° |
| C9 | C15 | C19 | 109.5° | 109.5° |
| C9 | C15 | H34 | 109.5° | 109.5° |
| C9 | C15 | H35 | 109.5° | 109.5° |
| C10 | C16 | C20 | 108.3° | 109.3° |
| C16 | C10 | H28 | 110.4° | 109.5° |
| C16 | C10 | H27 | 110.4° | 109.5° |
| C10 | C16 | H37 | 109.8° | 109.5° |
| C10 | C16 | H36 | 109.8° | 109.6° |
| C11 | C17 | C20 | 110.7° | 109.3° |
| C17 | C11 | H29 | 109.7° | 109.5° |
| C17 | C11 | H30 | 109.8° | 109.4° |
| C11 | C17 | H38 | 109.2° | 109.5° |
| C11 | C17 | H39 | 109.2° | 109.5° |
| C13 | C18 | C14 | 119.8° | 120.3° |
| C18 | C13 | H32 | 121.3° | 119.9° |
| C13 | C18 | H40 | 120.1° | 119.9° |
| C14 | C18 | H40 | 120.1° | 119.8° |
| C18 | C14 | H33 | 119.3° | 119.9° |
| C15 | C19 | O21 | 117.5° | 120.0° |
| C15 | C19 | O22 | 119.9° | 120.0° |
| C19 | C15 | H34 | 109.5° | 109.5° |
| C19 | C15 | H35 | 109.5° | 109.5° |
| C16 | C20 | C17 | 115.1° | 109.2° |
| C20 | C16 | H37 | 109.8° | 109.5° |
| C20 | C16 | H36 | 109.7° | 109.5° |
| C16 | C20 | H42 | 108.0° | 109.5° |
| C16 | C20 | H41 | 108.0° | 109.5° |
| C20 | C17 | H38 | 109.2° | 109.5° |
| C20 | C17 | H39 | 109.1° | 109.5° |
| C17 | C20 | H42 | 108.0° | 109.6° |
| C17 | C20 | H41 | 108.1° | 109.5° |
| O21 | C19 | O22 | 122.5° | 120.0° |
| C19 | O22 | H1 | 109.5° | 117.0° |
| H28 | C10 | H27 | 109.5° | 109.5° |
| H29 | C11 | H30 | 109.5° | 109.5° |
| H34 | C15 | H35 | 109.5° | 109.4° |
| H37 | C16 | H36 | 109.5° | 109.5° |
| H38 | C17 | H39 | 109.5° | 109.5° |
| H42 | C20 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.2° | 179.6° |
| C1 | C2 | N5 | C6 | 175.4° | 179.9° |
| C2 | C1 | C3 | C7 | 88.9° | 130.0° |
| C2 | C1 | C3 | C8 | 102.9° | 49.6° |
| C2 | C1 | C4 | C9 | 0.8° | 0.1° |
| C1 | C2 | N5 | C10 | 169.2° | 120.0° |
| C1 | C2 | N5 | C11 | 36.3° | 115.7° |
| C1 | C2 | C6 | C12 | 1.3° | 0.1° |
| C2 | C1 | C4 | H23 | 179.2° | 180.0° |
| C1 | C2 | C6 | H24 | 178.7° | 180.0° |
| C3 | C1 | C2 | N5 | 3.4° | 0.1° |
| C3 | C1 | C2 | C6 | 178.7° | 180.0° |
| C1 | C3 | C7 | C8 | 169.1° | 179.5° |
| C3 | C1 | C4 | C9 | 179.8° | 179.7° |
| C1 | C3 | C7 | C13 | 178.0° | 180.0° |
| C1 | C3 | C8 | C14 | 177.9° | 179.7° |
| C3 | C1 | C4 | H23 | 0.2° | 0.4° |
| C1 | C3 | C7 | H25 | 1.9° | 0.0° |
| C1 | C3 | C8 | H26 | 2.1° | 0.1° |
| C4 | C1 | C2 | N5 | 175.8° | 179.8° |
| C4 | C1 | C2 | C6 | 0.5° | 0.4° |
| C4 | C1 | C3 | C7 | 91.9° | 49.7° |
| C4 | C1 | C3 | C8 | 76.4° | 130.8° |
| C1 | C4 | C9 | H23 | 180.0° | 179.9° |
| C1 | C4 | C9 | C12 | 1.3° | 0.5° |
| C1 | C4 | C9 | C15 | 176.3° | 180.0° |
| C2 | N5 | C10 | C11 | 159.7° | 124.1° |
| N5 | C2 | C6 | C12 | 176.7° | 180.0° |
| C2 | N5 | C10 | C16 | 88.3° | 174.1° |
| C2 | N5 | C11 | C17 | 89.0° | 174.1° |
| C2 | N5 | C10 | H28 | 31.1° | 54.1° |
| C2 | N5 | C10 | H27 | 152.4° | 65.8° |
| C2 | N5 | C11 | H29 | 151.2° | 65.8° |
| C2 | N5 | C11 | H30 | 30.8° | 54.2° |
| N5 | C2 | C6 | H24 | 3.3° | 0.1° |
| C6 | C2 | N5 | C10 | 6.1° | 60.1° |
| C6 | C2 | N5 | C11 | 148.3° | 64.1° |
| C2 | C6 | C12 | H24 | 180.0° | 179.9° |
| C2 | C6 | C12 | C9 | 0.8° | 0.5° |
| C2 | C6 | C12 | H31 | 179.2° | 179.9° |
| C3 | C7 | C13 | H25 | 180.0° | 180.0° |
| C7 | C3 | C8 | C14 | 8.8° | 0.8° |
| C3 | C7 | C13 | C18 | 4.2° | 0.0° |
| C3 | C7 | C13 | H32 | 175.8° | 179.8° |
| C7 | C3 | C8 | H26 | 171.2° | 179.4° |
| C8 | C3 | C7 | C13 | 9.0° | 0.5° |
| C3 | C8 | C14 | H26 | 180.0° | 179.8° |
| C3 | C8 | C14 | C18 | 4.8° | 0.5° |
| C8 | C3 | C7 | H25 | 171.0° | 179.5° |
| C3 | C8 | C14 | H33 | 175.2° | 179.9° |
| C4 | C9 | C12 | C6 | 0.4° | 0.7° |
| C4 | C9 | C12 | C15 | 177.4° | 179.5° |
| C4 | C9 | C15 | C19 | 18.3° | 90.0° |
| C4 | C9 | C15 | H34 | 138.3° | 30.0° |
| C4 | C9 | C15 | H35 | 101.7° | 150.0° |
| C4 | C9 | C12 | H31 | 179.5° | 179.8° |
| N5 | C10 | C16 | H28 | 119.4° | 120.0° |
| N5 | C10 | C16 | H27 | 119.4° | 120.0° |
| C10 | N5 | C11 | C17 | 66.9° | 61.7° |
| N5 | C10 | C16 | C20 | 61.3° | 59.2° |
| N5 | C10 | H28 | H27 | 121.8° | 119.9° |
| C10 | N5 | C11 | H29 | 52.9° | 58.3° |
| C10 | N5 | C11 | H30 | 173.3° | 178.3° |
| N5 | C10 | C16 | H37 | 58.6° | 179.1° |
| N5 | C10 | C16 | H36 | 179.0° | 60.8° |
| C11 | N5 | C10 | C16 | 71.4° | 61.8° |
| N5 | C11 | C17 | H29 | 119.8° | 120.0° |
| N5 | C11 | C17 | H30 | 119.8° | 120.0° |
| N5 | C11 | C17 | C20 | 53.0° | 59.2° |
| C11 | N5 | C10 | H28 | 169.2° | 178.2° |
| C11 | N5 | C10 | H27 | 48.0° | 58.3° |
| N5 | C11 | H29 | H30 | 120.5° | 120.0° |
| N5 | C11 | C17 | H38 | 173.2° | 60.8° |
| N5 | C11 | C17 | H39 | 67.2° | 179.1° |
| C6 | C12 | C9 | H31 | 180.0° | 179.5° |
| C6 | C12 | C9 | C15 | 177.0° | 179.7° |
| C12 | C9 | C15 | C19 | 164.2° | 90.5° |
| C12 | C9 | C15 | H34 | 44.2° | 149.5° |
| C12 | C9 | C15 | H35 | 75.8° | 29.5° |
| C12 | C9 | C4 | H23 | 178.7° | 179.4° |
| C9 | C12 | C6 | H24 | 179.2° | 179.4° |
| C7 | C13 | C18 | H32 | 180.0° | 179.8° |
| C7 | C13 | C18 | C14 | 0.7° | 0.3° |
| C7 | C13 | C18 | H40 | 179.3° | 179.8° |
| C8 | C14 | C18 | C13 | 0.3° | 0.0° |
| C8 | C14 | C18 | H33 | 180.0° | 179.4° |
| C8 | C14 | C18 | H40 | 179.7° | 180.0° |
| C9 | C15 | C19 | H34 | 120.0° | 120.0° |
| C9 | C15 | C19 | H35 | 120.0° | 120.0° |
| C9 | C15 | C19 | O21 | 69.2° | 0.0° |
| C9 | C15 | C19 | O22 | 108.4° | 180.0° |
| C9 | C15 | H34 | H35 | 120.0° | 120.0° |
| C15 | C9 | C4 | H23 | 3.7° | 0.1° |
| C15 | C9 | C12 | H31 | 3.1° | 0.3° |
| C10 | C16 | C20 | H37 | 119.8° | 119.9° |
| C10 | C16 | C20 | H36 | 119.8° | 120.0° |
| C10 | C16 | C20 | C17 | 52.4° | 57.7° |
| C16 | C10 | H28 | H27 | 121.8° | 120.0° |
| C10 | C16 | H37 | H36 | 120.6° | 120.1° |
| C10 | C16 | C20 | H42 | 173.2° | 62.2° |
| C10 | C16 | C20 | H41 | 68.4° | 177.6° |
| C11 | C17 | C20 | C16 | 47.9° | 57.7° |
| C11 | C17 | C20 | H38 | 120.2° | 120.0° |
| C11 | C17 | C20 | H39 | 120.2° | 119.9° |
| C17 | C11 | H29 | H30 | 120.5° | 120.0° |
| C11 | C17 | H38 | H39 | 119.5° | 120.1° |
| C11 | C17 | C20 | H42 | 168.7° | 62.2° |
| C11 | C17 | C20 | H41 | 73.0° | 177.6° |
| C13 | C18 | C14 | H40 | 180.0° | 180.0° |
| C18 | C13 | C7 | H25 | 175.8° | 180.0° |
| C13 | C18 | C14 | H33 | 179.7° | 179.4° |
| C14 | C18 | C13 | H32 | 179.3° | 180.0° |
| C18 | C14 | C8 | H26 | 175.2° | 179.7° |
| C15 | C19 | O21 | O22 | 177.6° | 180.0° |
| C19 | C15 | H34 | H35 | 120.0° | 120.0° |
| C15 | C19 | O22 | H1 | 177.6° | 180.0° |
| C16 | C20 | C17 | H42 | 120.8° | 119.9° |
| C16 | C20 | C17 | H41 | 120.8° | 119.9° |
| C20 | C16 | C10 | H28 | 179.3° | 179.2° |
| C20 | C16 | C10 | H27 | 58.1° | 60.8° |
| C20 | C16 | H37 | H36 | 120.5° | 120.1° |
| C16 | C20 | C17 | H38 | 168.1° | 62.3° |
| C16 | C20 | C17 | H39 | 72.3° | 177.6° |
| C16 | C20 | H42 | H41 | 117.4° | 120.1° |
| C20 | C17 | C11 | H29 | 66.8° | 60.8° |
| C20 | C17 | C11 | H30 | 172.8° | 179.2° |
| C17 | C20 | C16 | H37 | 67.4° | 177.6° |
| C17 | C20 | C16 | H36 | 172.2° | 62.3° |
| C20 | C17 | H38 | H39 | 119.4° | 120.1° |
| C17 | C20 | H42 | H41 | 117.4° | 120.2° |
| O21 | C19 | C15 | H34 | 50.8° | 120.0° |
| O21 | C19 | C15 | H35 | 170.8° | 120.0° |
| O21 | C19 | O22 | H1 | 0.0° | 0.0° |
| O22 | C19 | C15 | H34 | 131.6° | 60.0° |
| O22 | C19 | C15 | H35 | 11.6° | 59.9° |
| H28 | C10 | C16 | H37 | 60.8° | 60.9° |
| H28 | C10 | C16 | H36 | 59.6° | 59.2° |
| H27 | C10 | C16 | H37 | 178.0° | 59.1° |
| H27 | C10 | C16 | H36 | 61.6° | 179.2° |
| H29 | C11 | C17 | H38 | 53.3° | 179.2° |
| H29 | C11 | C17 | H39 | 173.0° | 59.1° |
| H30 | C11 | C17 | H38 | 67.0° | 59.2° |
| H30 | C11 | C17 | H39 | 52.7° | 60.9° |
| H32 | C13 | C18 | H40 | 0.7° | 0.0° |
| H32 | C13 | C7 | H25 | 4.3° | 0.2° |
| H37 | C16 | C20 | H42 | 53.4° | 57.7° |
| H37 | C16 | C20 | H41 | 171.7° | 62.5° |
| H36 | C16 | C20 | H42 | 67.0° | 177.7° |
| H36 | C16 | C20 | H41 | 51.4° | 57.6° |
| H38 | C17 | C20 | H42 | 71.1° | 177.8° |
| H38 | C17 | C20 | H41 | 47.2° | 57.6° |
| H39 | C17 | C20 | H42 | 48.5° | 57.7° |
| H39 | C17 | C20 | H41 | 166.9° | 62.5° |
| H40 | C18 | C14 | H33 | 0.3° | 0.5° |
| H24 | C6 | C12 | H31 | 0.8° | 0.0° |
| H26 | C8 | C14 | H33 | 4.8° | 0.3° |
