QMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C24 | sing | 1.34Å | 1.38Å | Aromatic |
| N23 | C20 | doub | 1.33Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.35Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C25 | N21 | sing | 1.37Å | 1.38Å | Aromatic |
| N21 | C22 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C1 | sing | 1.48Å | 1.47Å | |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C1 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| F16 | C14 | sing | 1.40Å | 1.35Å | |
| N2 | C13 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| N4 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | C20 | 107.0° | 109.2° |
| N23 | C24 | C25 | 111.0° | 108.6° |
| N23 | C24 | H39 | 124.5° | 125.7° |
| N23 | C20 | C19 | 131.9° | 132.1° |
| N23 | C20 | N21 | 108.6° | 108.0° |
| C24 | C25 | N21 | 105.7° | 107.1° |
| C25 | C24 | H39 | 124.5° | 125.7° |
| C24 | C25 | H40 | 127.2° | 126.4° |
| C19 | C20 | N21 | 119.5° | 119.9° |
| C20 | C19 | C18 | 118.7° | 119.5° |
| C20 | C19 | H37 | 120.6° | 120.2° |
| C20 | N21 | C25 | 107.7° | 107.0° |
| C20 | N21 | C22 | 120.9° | 120.6° |
| C19 | C18 | C17 | 121.5° | 119.6° |
| C19 | C18 | H36 | 119.2° | 120.2° |
| C18 | C19 | H37 | 120.7° | 120.2° |
| C25 | N21 | C22 | 131.3° | 132.4° |
| N21 | C25 | H40 | 127.2° | 126.5° |
| N21 | C22 | C17 | 121.0° | 120.4° |
| N21 | C22 | H38 | 119.5° | 119.8° |
| C9 | C10 | C11 | 119.3° | 118.5° |
| C10 | C9 | C8 | 119.1° | 119.4° |
| C10 | C9 | H27 | 120.4° | 120.3° |
| C9 | C10 | H28 | 120.3° | 120.8° |
| C10 | C11 | C6 | 118.3° | 119.1° |
| C10 | C11 | H29 | 120.8° | 120.4° |
| C11 | C10 | H28 | 120.3° | 120.7° |
| C18 | C17 | C22 | 118.3° | 120.0° |
| C18 | C17 | C1 | 120.4° | 120.0° |
| C17 | C18 | H36 | 119.2° | 120.2° |
| C9 | C8 | C12 | 121.6° | 119.5° |
| C9 | C8 | N7 | 121.6° | 120.9° |
| C8 | C9 | H27 | 120.5° | 120.3° |
| C11 | C6 | N7 | 122.7° | 120.5° |
| C11 | C6 | C5 | 121.6° | 119.7° |
| C6 | C11 | H29 | 120.9° | 120.5° |
| C22 | C17 | C1 | 121.3° | 120.0° |
| C17 | C22 | H38 | 119.5° | 119.8° |
| C17 | C1 | C5 | 128.4° | 126.9° |
| C17 | C1 | N2 | 125.9° | 126.8° |
| C12 | C8 | N7 | 116.7° | 119.5° |
| C8 | C12 | H32 | 109.5° | 109.4° |
| C8 | C12 | H30 | 109.4° | 109.5° |
| C8 | C12 | H31 | 109.5° | 109.4° |
| C8 | N7 | C6 | 118.9° | 121.6° |
| N7 | C6 | C5 | 115.7° | 119.7° |
| C6 | C5 | C1 | 131.1° | 126.2° |
| C6 | C5 | N4 | 119.3° | 126.3° |
| C5 | C1 | N2 | 105.6° | 106.3° |
| C1 | C5 | N4 | 109.6° | 107.5° |
| C1 | N2 | C13 | 128.6° | 126.4° |
| C1 | N2 | C3 | 106.3° | 107.3° |
| C5 | N4 | C3 | 105.4° | 109.5° |
| F16 | C14 | C13 | 107.4° | 109.4° |
| F16 | C14 | F15 | 104.3° | 109.5° |
| F16 | C14 | H35 | 112.6° | 109.5° |
| C13 | N2 | C3 | 125.0° | 126.3° |
| N2 | C13 | C14 | 109.0° | 109.5° |
| N2 | C13 | H34 | 109.6° | 109.4° |
| N2 | C13 | H33 | 109.6° | 109.5° |
| N2 | C3 | N4 | 113.1° | 109.4° |
| N2 | C3 | H26 | 123.4° | 125.3° |
| C13 | C14 | F15 | 110.4° | 109.4° |
| C14 | C13 | H34 | 109.6° | 109.5° |
| C14 | C13 | H33 | 109.6° | 109.5° |
| C13 | C14 | H35 | 109.3° | 109.5° |
| N4 | C3 | H26 | 123.5° | 125.3° |
| F15 | C14 | H35 | 112.6° | 109.5° |
| H34 | C13 | H33 | 109.5° | 109.5° |
| H32 | C12 | H30 | 109.4° | 109.5° |
| H32 | C12 | H31 | 109.5° | 109.4° |
| H30 | C12 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C24 | C25 | H39 | 180.0° | 180.0° |
| C24 | N23 | C20 | C19 | 179.2° | 180.0° |
| C24 | N23 | C20 | N21 | 0.2° | 0.0° |
| N23 | C24 | C25 | N21 | 0.5° | 0.0° |
| N23 | C24 | C25 | H40 | 179.5° | 179.9° |
| C20 | N23 | C24 | C25 | 0.2° | 0.0° |
| N23 | C20 | C19 | N21 | 178.8° | 180.0° |
| N23 | C20 | C19 | C18 | 179.2° | 179.9° |
| N23 | C20 | N21 | C25 | 0.6° | 0.0° |
| N23 | C20 | N21 | C22 | 178.0° | 179.8° |
| N23 | C20 | C19 | H37 | 0.8° | 0.0° |
| C20 | N23 | C24 | H39 | 179.8° | 180.0° |
| C24 | C25 | N21 | C20 | 0.7° | 0.0° |
| C24 | C25 | N21 | H40 | 180.0° | 179.9° |
| C24 | C25 | N21 | C22 | 177.8° | 179.7° |
| C20 | C19 | C18 | H37 | 180.0° | 179.9° |
| C19 | C20 | N21 | C25 | 179.6° | 180.0° |
| C19 | C20 | N21 | C22 | 1.0° | 0.2° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H36 | 179.9° | 179.7° |
| N21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | N21 | C25 | C22 | 178.4° | 179.7° |
| C20 | N21 | C22 | C17 | 2.9° | 0.5° |
| N21 | C20 | C19 | H37 | 179.6° | 179.9° |
| C20 | N21 | C22 | H38 | 177.1° | 180.0° |
| C20 | N21 | C25 | H40 | 179.4° | 179.9° |
| C19 | C18 | C17 | H36 | 180.0° | 179.8° |
| C19 | C18 | C17 | C22 | 1.7° | 0.2° |
| C19 | C18 | C17 | C1 | 177.7° | 179.8° |
| C25 | N21 | C22 | C17 | 178.9° | 179.9° |
| C25 | N21 | C22 | H38 | 1.1° | 0.3° |
| N21 | C25 | C24 | H39 | 179.5° | 180.0° |
| N21 | C22 | C17 | C18 | 3.1° | 0.5° |
| N21 | C22 | C17 | H38 | 180.0° | 179.6° |
| N21 | C22 | C17 | C1 | 176.3° | 179.5° |
| C22 | N21 | C25 | H40 | 2.2° | 0.4° |
| C9 | C10 | C11 | H28 | 180.0° | 179.5° |
| C10 | C9 | C8 | H27 | 180.0° | 179.6° |
| C9 | C10 | C11 | C6 | 1.6° | 0.5° |
| C10 | C9 | C8 | C12 | 176.2° | 179.7° |
| C10 | C9 | C8 | N7 | 0.8° | 0.4° |
| C9 | C10 | C11 | H29 | 178.4° | 179.7° |
| C11 | C10 | C9 | C8 | 0.8° | 0.5° |
| C10 | C11 | C6 | H29 | 180.0° | 179.8° |
| C10 | C11 | C6 | N7 | 0.7° | 0.3° |
| C10 | C11 | C6 | C5 | 179.7° | 179.8° |
| C11 | C10 | C9 | H27 | 179.1° | 179.8° |
| C18 | C17 | C22 | C1 | 179.4° | 179.9° |
| C18 | C17 | C1 | C5 | 40.3° | 89.9° |
| C18 | C17 | C1 | N2 | 136.6° | 89.7° |
| C17 | C18 | C19 | H37 | 179.9° | 179.9° |
| C18 | C17 | C22 | H38 | 176.9° | 180.0° |
| C9 | C8 | C12 | N7 | 177.2° | 179.9° |
| C9 | C8 | N7 | C6 | 1.7° | 0.1° |
| C9 | C8 | C12 | H32 | 177.2° | 90.1° |
| C9 | C8 | C12 | H30 | 57.2° | 29.9° |
| C9 | C8 | C12 | H31 | 62.8° | 150.0° |
| C8 | C9 | C10 | H28 | 179.2° | 179.9° |
| C11 | C6 | N7 | C8 | 0.9° | 0.1° |
| C11 | C6 | N7 | C5 | 179.6° | 179.9° |
| C11 | C6 | C5 | C1 | 42.1° | 155.0° |
| C11 | C6 | C5 | N4 | 136.3° | 24.7° |
| C6 | C11 | C10 | H28 | 178.4° | 180.0° |
| C22 | C17 | C1 | C5 | 140.3° | 90.1° |
| C22 | C17 | C1 | N2 | 42.8° | 90.3° |
| C22 | C17 | C18 | H36 | 178.3° | 180.0° |
| C17 | C1 | C5 | C6 | 4.7° | 0.1° |
| C17 | C1 | C5 | N2 | 177.4° | 179.7° |
| C17 | C1 | C5 | N4 | 176.7° | 179.9° |
| C17 | C1 | N2 | C13 | 2.4° | 0.0° |
| C17 | C1 | N2 | C3 | 177.7° | 179.9° |
| C1 | C17 | C18 | H36 | 2.3° | 0.0° |
| C1 | C17 | C22 | H38 | 3.8° | 0.1° |
| C12 | C8 | N7 | C6 | 175.5° | 180.0° |
| C8 | C12 | H32 | H30 | 120.0° | 120.0° |
| C8 | C12 | H32 | H31 | 120.0° | 119.9° |
| C8 | C12 | H30 | H31 | 120.0° | 120.0° |
| C12 | C8 | C9 | H27 | 3.8° | 0.1° |
| C8 | N7 | C6 | C5 | 178.7° | 180.0° |
| N7 | C8 | C12 | H32 | 0.0° | 90.0° |
| N7 | C8 | C12 | H30 | 120.0° | 150.0° |
| N7 | C8 | C12 | H31 | 120.0° | 29.9° |
| N7 | C8 | C9 | H27 | 179.2° | 180.0° |
| N7 | C6 | C5 | C1 | 137.5° | 25.1° |
| N7 | C6 | C5 | N4 | 44.1° | 155.2° |
| N7 | C6 | C11 | H29 | 179.3° | 180.0° |
| C6 | C5 | C1 | N4 | 178.5° | 179.8° |
| C6 | C5 | C1 | N2 | 177.9° | 179.8° |
| C6 | C5 | N4 | C3 | 177.5° | 179.8° |
| C5 | C6 | C11 | H29 | 0.3° | 0.0° |
| C5 | C1 | N2 | C13 | 175.1° | 179.7° |
| C5 | C1 | N2 | C3 | 0.2° | 0.2° |
| C1 | C5 | N4 | C3 | 1.3° | 0.5° |
| N2 | C1 | C5 | N4 | 0.7° | 0.4° |
| C1 | N2 | C13 | C3 | 174.5° | 179.9° |
| C1 | N2 | C13 | C14 | 97.9° | 85.0° |
| C1 | N2 | C3 | N4 | 1.0° | 0.1° |
| C1 | N2 | C13 | H34 | 142.2° | 155.0° |
| C1 | N2 | C13 | H33 | 22.1° | 35.1° |
| C1 | N2 | C3 | H26 | 178.9° | 180.0° |
| C5 | N4 | C3 | N2 | 1.4° | 0.3° |
| C5 | N4 | C3 | H26 | 178.6° | 179.7° |
| F16 | C14 | C13 | N2 | 58.4° | 65.0° |
| F16 | C14 | C13 | F15 | 113.2° | 120.0° |
| F16 | C14 | C13 | H35 | 122.5° | 120.0° |
| F16 | C14 | F15 | H35 | 122.4° | 120.0° |
| F16 | C14 | C13 | H34 | 178.3° | 175.1° |
| F16 | C14 | C13 | H33 | 61.6° | 55.0° |
| N2 | C13 | C14 | H34 | 119.9° | 119.9° |
| N2 | C13 | C14 | H33 | 119.9° | 120.0° |
| C13 | N2 | C3 | N4 | 174.5° | 180.0° |
| N2 | C13 | C14 | F15 | 54.8° | 175.0° |
| N2 | C13 | H34 | H33 | 120.2° | 120.0° |
| C13 | N2 | C3 | H26 | 5.5° | 0.1° |
| N2 | C13 | C14 | H35 | 179.2° | 55.0° |
| C3 | N2 | C13 | C14 | 76.6° | 94.9° |
| N2 | C3 | N4 | H26 | 180.0° | 179.9° |
| C3 | N2 | C13 | H34 | 43.3° | 25.1° |
| C3 | N2 | C13 | H33 | 163.4° | 145.0° |
| C13 | C14 | F15 | H35 | 122.5° | 120.0° |
| C14 | C13 | H34 | H33 | 120.2° | 120.1° |
| F15 | C14 | C13 | H34 | 65.1° | 55.1° |
| F15 | C14 | C13 | H33 | 174.7° | 64.9° |
| H34 | C13 | C14 | H35 | 59.3° | 64.9° |
| H33 | C13 | C14 | H35 | 60.9° | 175.1° |
| H36 | C18 | C19 | H37 | 0.1° | 0.2° |
| H39 | C24 | C25 | H40 | 0.5° | 0.1° |
| H29 | C11 | C10 | H28 | 1.6° | 0.2° |
| H32 | C12 | H30 | H31 | 120.0° | 120.0° |
| H27 | C9 | C10 | H28 | 0.9° | 0.3° |
