7K4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.43Å | 1.44Å | |
| C13 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.37Å | |
| C14 | N15 | trip | 1.14Å | 1.14Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C2 | C19 | sing | 1.55Å | 1.55Å | |
| C2 | C20 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C19 | C17 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | N4 | sing | 1.34Å | 1.34Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C9 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | C10 | 119.4° | 120.0° |
| F12 | C11 | C13 | 118.7° | 120.1° |
| C11 | C10 | C9 | 119.4° | 120.2° |
| C10 | C11 | C13 | 121.9° | 119.9° |
| C11 | C10 | H36 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.0° | 120.3° |
| C9 | C10 | H36 | 120.3° | 119.9° |
| C10 | C9 | H35 | 120.0° | 119.9° |
| C11 | C13 | C14 | 120.7° | 120.1° |
| C11 | C13 | C16 | 118.7° | 119.7° |
| C9 | C8 | C16 | 120.0° | 120.1° |
| C9 | C8 | O7 | 125.4° | 120.0° |
| C8 | C9 | H35 | 120.0° | 119.8° |
| C1 | C2 | C19 | 110.0° | 111.0° |
| C1 | C2 | C20 | 107.2° | 110.9° |
| C1 | C2 | C3 | 110.8° | 111.0° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C2 | C1 | H26 | 109.4° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.5° |
| C14 | C13 | C16 | 120.6° | 120.2° |
| C13 | C14 | N15 | 179.9° | 179.9° |
| C13 | C16 | C8 | 120.0° | 119.8° |
| C13 | C16 | H37 | 120.0° | 120.1° |
| C16 | C8 | O7 | 114.6° | 119.9° |
| C8 | C16 | H37 | 120.0° | 120.1° |
| C8 | O7 | C6 | 118.5° | 117.0° |
| O7 | C6 | C5 | 108.2° | 109.4° |
| O7 | C6 | H34 | 109.8° | 109.5° |
| O7 | C6 | H33 | 109.8° | 109.5° |
| C6 | C5 | N4 | 112.7° | 109.5° |
| C6 | C5 | H32 | 108.7° | 109.4° |
| C6 | C5 | H31 | 108.6° | 109.5° |
| C5 | C6 | H34 | 109.8° | 109.5° |
| C5 | C6 | H33 | 109.8° | 109.4° |
| C19 | C2 | C20 | 117.2° | 111.0° |
| C19 | C2 | C3 | 99.9° | 101.8° |
| C2 | C19 | C17 | 104.5° | 104.2° |
| C2 | C19 | H38 | 110.7° | 110.5° |
| C2 | C19 | H39 | 110.7° | 110.5° |
| C20 | C2 | C3 | 111.6° | 111.0° |
| C2 | C20 | C21 | 121.0° | 120.0° |
| C2 | C20 | C25 | 120.6° | 120.0° |
| C2 | C3 | N4 | 103.8° | 105.5° |
| C2 | C3 | H29 | 110.9° | 110.3° |
| C2 | C3 | H30 | 110.8° | 110.3° |
| C19 | C17 | O18 | 127.1° | 124.9° |
| C19 | C17 | N4 | 107.6° | 110.1° |
| C17 | C19 | H38 | 110.7° | 110.5° |
| C17 | C19 | H39 | 110.7° | 110.5° |
| C21 | C20 | C25 | 118.4° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C20 | C21 | H40 | 119.7° | 120.0° |
| C20 | C25 | C24 | 120.7° | 120.0° |
| C20 | C25 | H44 | 119.6° | 120.0° |
| O18 | C17 | N4 | 125.4° | 125.0° |
| C17 | N4 | C3 | 113.2° | 111.3° |
| C17 | N4 | C5 | 124.2° | 124.3° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C22 | C21 | H40 | 119.7° | 120.0° |
| C21 | C22 | H41 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.2° | 120.0° |
| C25 | C24 | H43 | 119.9° | 120.0° |
| C24 | C25 | H44 | 119.7° | 120.0° |
| C3 | N4 | C5 | 122.5° | 124.4° |
| N4 | C3 | H29 | 110.9° | 110.2° |
| N4 | C3 | H30 | 110.9° | 110.3° |
| N4 | C5 | H32 | 108.6° | 109.5° |
| N4 | C5 | H31 | 108.6° | 109.5° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H41 | 119.9° | 120.0° |
| C22 | C23 | H42 | 120.0° | 120.0° |
| C24 | C23 | H42 | 120.0° | 120.0° |
| C23 | C24 | H43 | 119.9° | 120.0° |
| H28 | C1 | H26 | 109.5° | 109.5° |
| H28 | C1 | H27 | 109.5° | 109.4° |
| H26 | C1 | H27 | 109.5° | 109.4° |
| H29 | C3 | H30 | 109.5° | 110.2° |
| H32 | C5 | H31 | 109.5° | 109.4° |
| H34 | C6 | H33 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | C10 | C13 | 180.0° | 179.7° |
| F12 | C11 | C10 | C9 | 180.0° | 180.0° |
| F12 | C11 | C13 | C14 | 0.0° | 0.3° |
| F12 | C11 | C13 | C16 | 180.0° | 179.8° |
| F12 | C11 | C10 | H36 | 0.0° | 0.2° |
| C11 | C10 | C9 | H36 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C11 | C13 | C14 | 180.0° | 180.0° |
| C10 | C11 | C13 | C16 | 0.0° | 0.5° |
| C11 | C10 | C9 | H35 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 0.0° | 0.2° |
| C10 | C9 | C8 | H35 | 180.0° | 179.9° |
| C10 | C9 | C8 | C16 | 0.0° | 0.1° |
| C10 | C9 | C8 | O7 | 179.9° | 179.7° |
| C11 | C13 | C14 | C16 | 180.0° | 179.5° |
| C11 | C13 | C16 | C8 | 0.0° | 0.5° |
| C11 | C13 | C14 | N15 | 8.5° | 164.7° |
| C13 | C11 | C10 | H36 | 179.9° | 180.0° |
| C11 | C13 | C16 | H37 | 180.0° | 179.5° |
| C9 | C8 | C16 | C13 | 0.0° | 0.2° |
| C9 | C8 | C16 | O7 | 179.9° | 179.8° |
| C9 | C8 | O7 | C6 | 2.6° | 0.2° |
| C8 | C9 | C10 | H36 | 179.9° | 179.8° |
| C9 | C8 | C16 | H37 | 180.0° | 179.8° |
| C1 | C2 | C19 | C20 | 122.8° | 123.7° |
| C1 | C2 | C19 | C3 | 116.5° | 118.1° |
| C1 | C2 | C20 | C3 | 121.5° | 123.8° |
| C1 | C2 | C19 | C17 | 84.8° | 93.3° |
| C1 | C2 | C20 | C21 | 97.7° | 177.8° |
| C1 | C2 | C20 | C25 | 82.3° | 2.7° |
| C1 | C2 | C3 | N4 | 85.7° | 92.7° |
| C2 | C1 | H28 | H26 | 120.0° | 120.1° |
| C2 | C1 | H28 | H27 | 120.0° | 120.0° |
| C2 | C1 | H26 | H27 | 120.0° | 120.0° |
| C1 | C2 | C3 | H29 | 33.3° | 26.2° |
| C1 | C2 | C3 | H30 | 155.2° | 148.2° |
| C1 | C2 | C19 | H38 | 156.0° | 148.0° |
| C1 | C2 | C19 | H39 | 34.4° | 25.3° |
| C14 | C13 | C16 | C8 | 180.0° | 180.0° |
| C14 | C13 | C16 | H37 | 0.0° | 0.0° |
| C13 | C16 | C8 | H37 | 180.0° | 180.0° |
| C13 | C16 | C8 | O7 | 179.9° | 180.0° |
| C16 | C13 | C14 | N15 | 171.5° | 15.8° |
| C16 | C8 | O7 | C6 | 177.3° | 180.0° |
| C16 | C8 | C9 | H35 | 180.0° | 180.0° |
| C8 | O7 | C6 | C5 | 175.5° | 179.9° |
| C8 | O7 | C6 | H34 | 55.7° | 60.0° |
| C8 | O7 | C6 | H33 | 64.7° | 60.1° |
| O7 | C8 | C16 | H37 | 0.1° | 0.0° |
| O7 | C8 | C9 | H35 | 0.1° | 0.2° |
| O7 | C6 | C5 | H34 | 119.8° | 120.0° |
| O7 | C6 | C5 | H33 | 119.8° | 119.9° |
| O7 | C6 | C5 | N4 | 171.9° | 65.0° |
| O7 | C6 | C5 | H32 | 67.6° | 55.1° |
| O7 | C6 | C5 | H31 | 51.4° | 175.0° |
| O7 | C6 | H34 | H33 | 120.6° | 120.0° |
| C6 | C5 | N4 | C17 | 99.8° | 90.0° |
| C6 | C5 | N4 | C3 | 85.7° | 90.0° |
| C6 | C5 | N4 | H32 | 120.5° | 120.0° |
| C6 | C5 | N4 | H31 | 120.5° | 120.0° |
| C6 | C5 | H32 | H31 | 118.5° | 119.9° |
| C5 | C6 | H34 | H33 | 120.6° | 120.0° |
| C19 | C2 | C20 | C3 | 114.3° | 112.4° |
| C2 | C19 | C17 | H38 | 119.2° | 118.7° |
| C2 | C19 | C17 | H39 | 119.2° | 118.7° |
| C19 | C2 | C20 | C21 | 26.5° | 58.4° |
| C19 | C2 | C20 | C25 | 153.5° | 121.1° |
| C2 | C19 | C17 | O18 | 157.6° | 163.8° |
| C2 | C19 | C17 | N4 | 22.3° | 16.2° |
| C19 | C2 | C3 | N4 | 30.2° | 25.4° |
| C19 | C2 | C1 | H28 | 180.0° | 61.4° |
| C19 | C2 | C1 | H26 | 60.0° | 178.5° |
| C19 | C2 | C1 | H27 | 60.0° | 58.5° |
| C19 | C2 | C3 | H29 | 149.2° | 144.4° |
| C19 | C2 | C3 | H30 | 88.9° | 93.7° |
| C2 | C19 | H38 | H39 | 122.3° | 122.7° |
| C20 | C2 | C19 | C17 | 152.4° | 142.9° |
| C2 | C20 | C21 | C25 | 180.0° | 179.5° |
| C2 | C20 | C21 | C22 | 179.9° | 180.0° |
| C2 | C20 | C25 | C24 | 179.9° | 180.0° |
| C20 | C2 | C3 | N4 | 154.8° | 143.6° |
| C20 | C2 | C1 | H28 | 51.5° | 62.4° |
| C20 | C2 | C1 | H26 | 171.5° | 57.7° |
| C20 | C2 | C1 | H27 | 68.5° | 177.7° |
| C20 | C2 | C3 | H29 | 86.1° | 97.5° |
| C20 | C2 | C3 | H30 | 35.7° | 24.4° |
| C20 | C2 | C19 | H38 | 33.2° | 24.3° |
| C20 | C2 | C19 | H39 | 88.4° | 98.4° |
| C2 | C20 | C21 | H40 | 0.0° | 0.3° |
| C2 | C20 | C25 | H44 | 0.1° | 0.2° |
| C3 | C2 | C19 | C17 | 31.7° | 24.8° |
| C3 | C2 | C20 | C21 | 140.8° | 54.0° |
| C3 | C2 | C20 | C25 | 39.2° | 126.5° |
| C2 | C3 | N4 | C17 | 18.9° | 17.0° |
| C2 | C3 | N4 | H29 | 119.1° | 119.0° |
| C2 | C3 | N4 | H30 | 119.1° | 119.1° |
| C2 | C3 | N4 | C5 | 166.1° | 163.0° |
| C3 | C2 | C1 | H28 | 70.5° | 173.8° |
| C3 | C2 | C1 | H26 | 49.5° | 66.1° |
| C3 | C2 | C1 | H27 | 169.4° | 53.9° |
| C2 | C3 | H29 | H30 | 122.6° | 122.0° |
| C3 | C2 | C19 | H38 | 87.5° | 93.9° |
| C3 | C2 | C19 | H39 | 150.9° | 143.5° |
| C19 | C17 | O18 | N4 | 179.9° | 180.0° |
| C19 | C17 | N4 | C3 | 2.1° | 0.4° |
| C19 | C17 | N4 | C5 | 172.8° | 179.6° |
| C17 | C19 | H38 | H39 | 122.3° | 122.6° |
| C20 | C21 | C22 | H40 | 180.0° | 179.7° |
| C21 | C20 | C25 | C24 | 0.0° | 0.5° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C20 | C21 | C22 | H41 | 180.0° | 179.7° |
| C21 | C20 | C25 | H44 | 180.0° | 179.7° |
| C25 | C20 | C21 | C22 | 0.0° | 0.5° |
| C20 | C25 | C24 | H44 | 180.0° | 179.8° |
| C20 | C25 | C24 | C23 | 0.0° | 0.3° |
| C25 | C20 | C21 | H40 | 180.0° | 179.8° |
| C20 | C25 | C24 | H43 | 180.0° | 179.8° |
| O18 | C17 | N4 | C3 | 177.8° | 179.6° |
| O18 | C17 | N4 | C5 | 7.3° | 0.4° |
| O18 | C17 | C19 | H38 | 83.2° | 77.6° |
| O18 | C17 | C19 | H39 | 38.3° | 45.1° |
| C17 | N4 | C3 | C5 | 175.1° | 180.0° |
| C17 | N4 | C3 | H29 | 138.0° | 136.0° |
| C17 | N4 | C3 | H30 | 100.2° | 102.1° |
| C17 | N4 | C5 | H32 | 20.7° | 30.0° |
| C17 | N4 | C5 | H31 | 139.7° | 150.0° |
| N4 | C17 | C19 | H38 | 96.9° | 102.4° |
| N4 | C17 | C19 | H39 | 141.5° | 134.9° |
| C21 | C22 | C23 | H41 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H42 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C25 | C24 | C23 | H43 | 180.0° | 179.9° |
| C25 | C24 | C23 | H42 | 179.9° | 180.0° |
| N4 | C3 | H29 | H30 | 122.6° | 122.0° |
| C3 | N4 | C5 | H32 | 153.8° | 150.0° |
| C3 | N4 | C5 | H31 | 34.8° | 30.0° |
| C5 | N4 | C3 | H29 | 47.0° | 44.0° |
| C5 | N4 | C3 | H30 | 74.9° | 77.9° |
| N4 | C5 | H32 | H31 | 118.5° | 120.0° |
| N4 | C5 | C6 | H34 | 52.1° | 175.0° |
| N4 | C5 | C6 | H33 | 68.3° | 54.9° |
| C22 | C23 | C24 | H42 | 180.0° | 179.9° |
| C23 | C22 | C21 | H40 | 180.0° | 180.0° |
| C22 | C23 | C24 | H43 | 180.0° | 180.0° |
| C24 | C23 | C22 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | H44 | 180.0° | 179.9° |
| H28 | C1 | H26 | H27 | 120.0° | 119.9° |
| H32 | C5 | C6 | H34 | 172.6° | 65.0° |
| H32 | C5 | C6 | H33 | 52.2° | 175.0° |
| H31 | C5 | C6 | H34 | 68.4° | 55.0° |
| H31 | C5 | C6 | H33 | 171.3° | 65.1° |
| H36 | C10 | C9 | H35 | 0.1° | 0.1° |
| H40 | C21 | C22 | H41 | 0.0° | 0.1° |
| H41 | C22 | C23 | H42 | 0.0° | 0.0° |
| H42 | C23 | C24 | H43 | 0.0° | 0.1° |
| H43 | C24 | C25 | H44 | 0.0° | 0.0° |
