7BK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.43Å | 1.43Å | |
| C13 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C2 | sing | 1.51Å | 1.54Å | |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.37Å | |
| C14 | N15 | trip | 1.14Å | 1.15Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C19 | C2 | sing | 1.55Å | 1.55Å | |
| C19 | C17 | sing | 1.51Å | 1.50Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C17 | N4 | sing | 1.34Å | 1.34Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C5 | sing | 1.46Å | 1.45Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | 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° | 120.1° |
| F12 | C11 | C13 | 118.9° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C23 | C22 | H41 | 119.9° | 119.9° |
| C22 | C23 | H42 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | H42 | 120.0° | 120.0° |
| C23 | C24 | H43 | 119.9° | 120.0° |
| C11 | C10 | C9 | 119.5° | 120.2° |
| C10 | C11 | C13 | 121.7° | 119.9° |
| C11 | C10 | H36 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.2° | 120.3° |
| C9 | C10 | H36 | 120.3° | 119.9° |
| C10 | C9 | H35 | 119.9° | 119.9° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C22 | C21 | H40 | 119.6° | 120.1° |
| C21 | C22 | H41 | 119.9° | 120.0° |
| C11 | C13 | C14 | 121.7° | 120.2° |
| C11 | C13 | C16 | 118.6° | 119.7° |
| C24 | C25 | C20 | 120.8° | 120.0° |
| C25 | C24 | H43 | 119.9° | 120.0° |
| C24 | C25 | H44 | 119.6° | 120.0° |
| C9 | C8 | C16 | 119.9° | 120.1° |
| C9 | C8 | O7 | 125.1° | 119.9° |
| C8 | C9 | H35 | 119.9° | 119.8° |
| C21 | C20 | C25 | 118.0° | 120.0° |
| C21 | C20 | C2 | 121.6° | 120.0° |
| C20 | C21 | H40 | 119.6° | 119.9° |
| C25 | C20 | C2 | 120.4° | 120.0° |
| C20 | C25 | H44 | 119.6° | 120.0° |
| C14 | C13 | C16 | 119.7° | 120.1° |
| C13 | C14 | N15 | 179.9° | 179.9° |
| C13 | C16 | C8 | 120.1° | 119.8° |
| C13 | C16 | H37 | 119.9° | 120.1° |
| C20 | C2 | C19 | 106.6° | 111.0° |
| C20 | C2 | C3 | 117.0° | 111.0° |
| C20 | C2 | C1 | 109.9° | 110.9° |
| C16 | C8 | O7 | 115.1° | 120.0° |
| C8 | C16 | H37 | 120.0° | 120.1° |
| C8 | O7 | C6 | 118.4° | 117.0° |
| O7 | C6 | C5 | 108.7° | 109.4° |
| O7 | C6 | H34 | 109.7° | 109.5° |
| O7 | C6 | H33 | 109.7° | 109.5° |
| C6 | C5 | N4 | 112.6° | 109.5° |
| C6 | C5 | H32 | 108.7° | 109.5° |
| C6 | C5 | H31 | 108.7° | 109.4° |
| C5 | C6 | H34 | 109.7° | 109.5° |
| C5 | C6 | H33 | 109.7° | 109.4° |
| C2 | C19 | C17 | 106.1° | 104.2° |
| C19 | C2 | C3 | 103.5° | 101.8° |
| C19 | C2 | C1 | 110.7° | 111.0° |
| C2 | C19 | H38 | 110.3° | 110.5° |
| C2 | C19 | H39 | 110.3° | 110.5° |
| C19 | C17 | O18 | 125.9° | 124.9° |
| C19 | C17 | N4 | 109.3° | 110.1° |
| C17 | C19 | H38 | 110.3° | 110.5° |
| C17 | C19 | H39 | 110.3° | 110.5° |
| O18 | C17 | N4 | 124.8° | 124.9° |
| C3 | C2 | C1 | 108.9° | 111.0° |
| C2 | C3 | N4 | 104.9° | 105.5° |
| C2 | C3 | H29 | 110.6° | 110.3° |
| C2 | C3 | H30 | 110.6° | 110.2° |
| C2 | C1 | H27 | 109.5° | 109.4° |
| C2 | C1 | H28 | 109.5° | 109.4° |
| C2 | C1 | H26 | 109.5° | 109.5° |
| C17 | N4 | C3 | 114.0° | 111.3° |
| C17 | N4 | C5 | 123.5° | 124.3° |
| C3 | N4 | C5 | 122.0° | 124.4° |
| N4 | C3 | H29 | 110.6° | 110.2° |
| N4 | C3 | H30 | 110.6° | 110.3° |
| N4 | C5 | H32 | 108.7° | 109.5° |
| N4 | C5 | H31 | 108.7° | 109.5° |
| H27 | C1 | H28 | 109.5° | 109.5° |
| H27 | C1 | H26 | 109.5° | 109.5° |
| H28 | C1 | H26 | 109.5° | 109.5° |
| H29 | C3 | H30 | 109.5° | 110.3° |
| H32 | C5 | H31 | 109.5° | 109.5° |
| 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 | 0.1° | 0.3° |
| F12 | C11 | C13 | C16 | 180.0° | 179.8° |
| F12 | C11 | C10 | H36 | 0.0° | 0.3° |
| C22 | C23 | C24 | H42 | 180.0° | 180.0° |
| C23 | C22 | C21 | H41 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H40 | 180.0° | 179.8° |
| C22 | C23 | C24 | H43 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | H43 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.0° | 0.0° |
| C24 | C23 | C22 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | H44 | 179.9° | 180.0° |
| C11 | C10 | C9 | H36 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C11 | C13 | C14 | 179.9° | 180.0° |
| C10 | C11 | C13 | C16 | 0.1° | 0.4° |
| C11 | C10 | C9 | H35 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 0.0° | 0.3° |
| C10 | C9 | C8 | H35 | 180.0° | 179.9° |
| C10 | C9 | C8 | C16 | 0.0° | 0.0° |
| C10 | C9 | C8 | O7 | 180.0° | 179.8° |
| C22 | C21 | C20 | H40 | 180.0° | 179.8° |
| C22 | C21 | C20 | C25 | 0.0° | 0.1° |
| C22 | C21 | C20 | C2 | 180.0° | 179.7° |
| C21 | C22 | C23 | H42 | 180.0° | 180.0° |
| C11 | C13 | C14 | C16 | 179.9° | 179.5° |
| C11 | C13 | C16 | C8 | 0.1° | 0.4° |
| C11 | C13 | C14 | N15 | 66.6° | 26.6° |
| C13 | C11 | C10 | H36 | 180.0° | 180.0° |
| C11 | C13 | C16 | H37 | 179.9° | 179.5° |
| C24 | C25 | C20 | C21 | 0.1° | 0.1° |
| C24 | C25 | C20 | H44 | 180.0° | 179.9° |
| C24 | C25 | C20 | C2 | 180.0° | 179.7° |
| C25 | C24 | C23 | H42 | 180.0° | 180.0° |
| C9 | C8 | C16 | C13 | 0.1° | 0.2° |
| C9 | C8 | C16 | O7 | 180.0° | 179.7° |
| C9 | C8 | O7 | C6 | 1.5° | 0.3° |
| C8 | C9 | C10 | H36 | 180.0° | 179.8° |
| C9 | C8 | C16 | H37 | 179.9° | 179.7° |
| C21 | C20 | C25 | C2 | 180.0° | 179.7° |
| C21 | C20 | C2 | C19 | 125.0° | 127.7° |
| C21 | C20 | C2 | C3 | 9.9° | 119.9° |
| C21 | C20 | C2 | C1 | 114.9° | 3.9° |
| C20 | C21 | C22 | H41 | 180.0° | 179.9° |
| C21 | C20 | C25 | H44 | 179.9° | 180.0° |
| C25 | C20 | C2 | C19 | 55.0° | 52.6° |
| C25 | C20 | C2 | C3 | 170.1° | 59.7° |
| C25 | C20 | C2 | C1 | 65.1° | 176.5° |
| C25 | C20 | C21 | H40 | 180.0° | 179.7° |
| C20 | C25 | C24 | H43 | 179.9° | 179.9° |
| C14 | C13 | C16 | C8 | 180.0° | 180.0° |
| C14 | C13 | C16 | H37 | 0.0° | 0.1° |
| C13 | C16 | C8 | H37 | 180.0° | 179.9° |
| C13 | C16 | C8 | O7 | 179.9° | 179.9° |
| C16 | C13 | C14 | N15 | 113.6° | 153.9° |
| C20 | C2 | C19 | C3 | 123.9° | 118.1° |
| C20 | C2 | C19 | C1 | 119.5° | 123.8° |
| C20 | C2 | C19 | C17 | 132.1° | 142.9° |
| C20 | C2 | C3 | C1 | 125.3° | 123.7° |
| C20 | C2 | C3 | N4 | 130.2° | 143.5° |
| C20 | C2 | C1 | H27 | 180.0° | 63.8° |
| C20 | C2 | C1 | H28 | 60.0° | 56.2° |
| C20 | C2 | C1 | H26 | 60.0° | 176.2° |
| C20 | C2 | C3 | H29 | 10.9° | 24.6° |
| C20 | C2 | C3 | H30 | 110.5° | 97.4° |
| C20 | C2 | C19 | H38 | 108.5° | 98.4° |
| C20 | C2 | C19 | H39 | 12.6° | 24.2° |
| C2 | C20 | C21 | H40 | 0.0° | 0.0° |
| C2 | C20 | C25 | H44 | 0.1° | 0.3° |
| C16 | C8 | O7 | C6 | 178.5° | 180.0° |
| C16 | C8 | C9 | H35 | 180.0° | 180.0° |
| C8 | O7 | C6 | C5 | 175.1° | 180.0° |
| C8 | O7 | C6 | H34 | 55.2° | 60.0° |
| C8 | O7 | C6 | H33 | 65.0° | 60.1° |
| O7 | C8 | C16 | H37 | 0.1° | 0.0° |
| O7 | C8 | C9 | H35 | 0.0° | 0.3° |
| O7 | C6 | C5 | H34 | 119.9° | 120.0° |
| O7 | C6 | C5 | H33 | 119.9° | 120.0° |
| O7 | C6 | C5 | N4 | 179.3° | 65.0° |
| O7 | C6 | C5 | H32 | 58.8° | 55.0° |
| O7 | C6 | C5 | H31 | 60.3° | 175.0° |
| O7 | C6 | H34 | H33 | 120.4° | 120.1° |
| C6 | C5 | N4 | C17 | 90.1° | 90.0° |
| C6 | C5 | N4 | C3 | 82.2° | 89.9° |
| C6 | C5 | N4 | H32 | 120.5° | 120.0° |
| C6 | C5 | N4 | H31 | 120.4° | 120.0° |
| C6 | C5 | H32 | H31 | 118.5° | 119.9° |
| C5 | C6 | H34 | H33 | 120.4° | 120.0° |
| C2 | C19 | C17 | H38 | 119.5° | 118.7° |
| C2 | C19 | C17 | H39 | 119.5° | 118.7° |
| C2 | C19 | C17 | O18 | 179.5° | 163.8° |
| C19 | C2 | C3 | C1 | 117.9° | 118.1° |
| C2 | C19 | C17 | N4 | 0.5° | 16.3° |
| C19 | C2 | C3 | N4 | 13.4° | 25.4° |
| C19 | C2 | C1 | H27 | 62.5° | 172.4° |
| C19 | C2 | C1 | H28 | 177.5° | 67.6° |
| C19 | C2 | C1 | H26 | 57.5° | 52.4° |
| C19 | C2 | C3 | H29 | 105.9° | 93.6° |
| C19 | C2 | C3 | H30 | 132.7° | 144.4° |
| C2 | C19 | H38 | H39 | 121.6° | 122.6° |
| C19 | C17 | O18 | N4 | 180.0° | 179.9° |
| C17 | C19 | C2 | C3 | 8.2° | 24.8° |
| C17 | C19 | C2 | C1 | 108.4° | 93.3° |
| C19 | C17 | N4 | C3 | 10.1° | 0.3° |
| C19 | C17 | N4 | C5 | 177.0° | 179.6° |
| C17 | C19 | H38 | H39 | 121.6° | 122.6° |
| O18 | C17 | N4 | C3 | 169.9° | 179.6° |
| O18 | C17 | N4 | C5 | 3.0° | 0.5° |
| O18 | C17 | C19 | H38 | 61.0° | 45.1° |
| O18 | C17 | C19 | H39 | 60.1° | 77.5° |
| C2 | C3 | N4 | C17 | 15.2° | 16.9° |
| C2 | C3 | N4 | H29 | 119.3° | 119.0° |
| C2 | C3 | N4 | H30 | 119.3° | 119.0° |
| C2 | C3 | N4 | C5 | 171.8° | 162.9° |
| C3 | C2 | C1 | H27 | 50.7° | 60.0° |
| C3 | C2 | C1 | H28 | 69.3° | 180.0° |
| C3 | C2 | C1 | H26 | 170.7° | 60.0° |
| C2 | C3 | H29 | H30 | 122.1° | 122.0° |
| C3 | C2 | C19 | H38 | 127.6° | 143.5° |
| C3 | C2 | C19 | H39 | 111.3° | 93.9° |
| C1 | C2 | C3 | N4 | 104.5° | 92.7° |
| C2 | C1 | H27 | H28 | 120.0° | 119.9° |
| C2 | C1 | H27 | H26 | 120.0° | 120.0° |
| C2 | C1 | H28 | H26 | 120.0° | 120.0° |
| C1 | C2 | C3 | H29 | 136.2° | 148.3° |
| C1 | C2 | C3 | H30 | 14.8° | 26.3° |
| C1 | C2 | C19 | H38 | 11.0° | 25.4° |
| C1 | C2 | C19 | H39 | 132.1° | 148.0° |
| C17 | N4 | C3 | C5 | 173.0° | 179.9° |
| C17 | N4 | C3 | H29 | 104.0° | 102.1° |
| C17 | N4 | C3 | H30 | 134.5° | 136.0° |
| C17 | N4 | C5 | H32 | 30.4° | 30.1° |
| C17 | N4 | C5 | H31 | 149.5° | 150.1° |
| N4 | C17 | C19 | H38 | 119.0° | 135.0° |
| N4 | C17 | C19 | H39 | 120.0° | 102.4° |
| N4 | C3 | H29 | H30 | 122.1° | 122.0° |
| C3 | N4 | C5 | H32 | 157.3° | 150.0° |
| C3 | N4 | C5 | H31 | 38.2° | 30.0° |
| C5 | N4 | C3 | H29 | 69.0° | 78.0° |
| C5 | N4 | C3 | H30 | 52.5° | 43.9° |
| N4 | C5 | H32 | H31 | 118.6° | 120.0° |
| N4 | C5 | C6 | H34 | 60.9° | 175.0° |
| N4 | C5 | C6 | H33 | 59.4° | 55.0° |
| H27 | C1 | H28 | H26 | 120.0° | 120.1° |
| H32 | C5 | C6 | H34 | 178.6° | 64.9° |
| H32 | C5 | C6 | H33 | 61.1° | 175.0° |
| H31 | C5 | C6 | H34 | 59.6° | 55.0° |
| H31 | C5 | C6 | H33 | 179.8° | 65.0° |
| H36 | C10 | C9 | H35 | 0.0° | 0.3° |
| H40 | C21 | C22 | H41 | 0.0° | 0.3° |
| H41 | C22 | C23 | H42 | 0.0° | 0.0° |
| H42 | C23 | C24 | H43 | 0.1° | 0.1° |
| H43 | C24 | C25 | H44 | 0.1° | 0.0° |
