7BJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.52Å | 1.53Å | |
| C5 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| C7 | O6 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N12 | C10 | sing | 1.35Å | 1.34Å | |
| O11 | C10 | doub | 1.21Å | 1.22Å | |
| C13 | C19 | sing | 1.51Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C10 | N9 | sing | 1.34Å | 1.40Å | |
| C19 | N9 | sing | 1.35Å | 1.37Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| N9 | C8 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å | |
| N12 | H29 | sing | 0.97Å | 1.00Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 118.6° | 120.0° |
| F1 | C2 | C22 | 118.8° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C3 | C2 | C22 | 122.6° | 120.1° |
| C2 | C3 | H23 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H23 | 120.6° | 120.0° |
| C3 | C4 | H24 | 120.0° | 120.0° |
| C2 | C22 | C21 | 119.1° | 120.0° |
| C2 | C22 | H41 | 120.5° | 120.0° |
| C4 | C5 | C21 | 119.9° | 120.0° |
| C4 | C5 | O6 | 124.5° | 120.0° |
| C5 | C4 | H24 | 120.0° | 120.1° |
| C14 | C15 | C16 | 111.0° | 109.4° |
| C15 | C14 | C13 | 112.8° | 109.6° |
| C15 | C14 | H31 | 108.7° | 109.4° |
| C15 | C14 | H30 | 108.6° | 109.4° |
| C14 | C15 | H33 | 109.1° | 109.5° |
| C14 | C15 | H32 | 109.1° | 109.5° |
| C15 | C16 | C17 | 111.0° | 109.5° |
| C16 | C15 | H33 | 109.1° | 109.5° |
| C16 | C15 | H32 | 109.1° | 109.5° |
| C15 | C16 | H35 | 109.1° | 109.5° |
| C15 | C16 | H34 | 109.1° | 109.4° |
| C22 | C21 | C5 | 119.6° | 119.9° |
| C22 | C21 | H40 | 120.2° | 120.0° |
| C21 | C22 | H41 | 120.5° | 120.0° |
| C14 | C13 | N12 | 112.3° | 110.3° |
| C14 | C13 | C19 | 110.3° | 110.4° |
| C14 | C13 | C18 | 110.9° | 110.7° |
| C13 | C14 | H31 | 108.7° | 109.5° |
| C13 | C14 | H30 | 108.7° | 109.5° |
| C21 | C5 | O6 | 115.6° | 120.0° |
| C5 | C21 | H40 | 120.2° | 120.0° |
| C5 | O6 | C7 | 117.9° | 117.0° |
| O6 | C7 | C8 | 108.9° | 109.5° |
| O6 | C7 | H26 | 109.6° | 109.5° |
| O6 | C7 | H25 | 109.6° | 109.5° |
| C7 | C8 | N9 | 112.3° | 109.5° |
| C8 | C7 | H26 | 109.6° | 109.5° |
| C8 | C7 | H25 | 109.6° | 109.5° |
| C7 | C8 | H27 | 108.8° | 109.5° |
| C7 | C8 | H28 | 108.7° | 109.5° |
| C16 | C17 | C18 | 110.9° | 109.4° |
| C17 | C16 | H35 | 109.1° | 109.5° |
| C17 | C16 | H34 | 109.1° | 109.5° |
| C16 | C17 | H37 | 109.1° | 109.5° |
| C16 | C17 | H36 | 109.1° | 109.5° |
| C13 | N12 | C10 | 113.9° | 106.4° |
| N12 | C13 | C19 | 100.4° | 104.1° |
| N12 | C13 | C18 | 112.3° | 110.8° |
| C13 | N12 | H29 | 123.1° | 126.8° |
| N12 | C10 | O11 | 128.1° | 123.8° |
| N12 | C10 | N9 | 106.5° | 112.4° |
| C10 | N12 | H29 | 123.0° | 126.7° |
| O11 | C10 | N9 | 125.4° | 123.8° |
| C19 | C13 | C18 | 110.2° | 110.4° |
| C13 | C19 | N9 | 107.1° | 105.5° |
| C13 | C19 | O20 | 126.9° | 127.3° |
| C13 | C18 | C17 | 112.7° | 109.6° |
| C13 | C18 | H38 | 108.6° | 109.4° |
| C13 | C18 | H39 | 108.7° | 109.4° |
| C10 | N9 | C19 | 111.9° | 111.6° |
| C10 | N9 | C8 | 124.2° | 124.2° |
| N9 | C19 | O20 | 126.0° | 127.2° |
| C19 | N9 | C8 | 123.8° | 124.2° |
| N9 | C8 | H27 | 108.7° | 109.4° |
| N9 | C8 | H28 | 108.8° | 109.5° |
| C18 | C17 | H37 | 109.1° | 109.5° |
| C18 | C17 | H36 | 109.1° | 109.5° |
| C17 | C18 | H38 | 108.7° | 109.5° |
| C17 | C18 | H39 | 108.6° | 109.5° |
| H26 | C7 | H25 | 109.4° | 109.4° |
| H27 | C8 | H28 | 109.5° | 109.5° |
| H31 | C14 | H30 | 109.4° | 109.4° |
| H33 | C15 | H32 | 109.5° | 109.4° |
| H35 | C16 | H34 | 109.4° | 109.5° |
| H37 | C17 | H36 | 109.5° | 109.5° |
| H38 | C18 | H39 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C22 | 180.0° | 179.8° |
| F1 | C2 | C3 | C4 | 180.0° | 179.8° |
| F1 | C2 | C22 | C21 | 180.0° | 179.8° |
| F1 | C2 | C3 | H23 | 0.0° | 0.2° |
| F1 | C2 | C22 | H41 | 0.0° | 0.2° |
| C2 | C3 | C4 | H23 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C22 | C21 | 0.0° | 0.1° |
| C3 | C2 | C22 | H41 | 180.0° | 180.0° |
| C2 | C3 | C4 | H24 | 180.0° | 179.9° |
| C4 | C3 | C2 | C22 | 0.0° | 0.1° |
| C3 | C4 | C5 | H24 | 180.0° | 179.9° |
| C3 | C4 | C5 | C21 | 0.0° | 0.0° |
| C3 | C4 | C5 | O6 | 180.0° | 180.0° |
| C2 | C22 | C21 | H41 | 180.0° | 180.0° |
| C2 | C22 | C21 | C5 | 0.1° | 0.0° |
| C22 | C2 | C3 | H23 | 180.0° | 180.0° |
| C2 | C22 | C21 | H40 | 180.0° | 180.0° |
| C4 | C5 | C21 | C22 | 0.0° | 0.0° |
| C4 | C5 | C21 | O6 | 180.0° | 180.0° |
| C4 | C5 | O6 | C7 | 2.0° | 0.0° |
| C5 | C4 | C3 | H23 | 180.0° | 180.0° |
| C4 | C5 | C21 | H40 | 180.0° | 179.9° |
| C14 | C15 | C16 | H33 | 120.3° | 120.0° |
| C14 | C15 | C16 | H32 | 120.2° | 120.0° |
| C15 | C14 | C13 | H31 | 120.5° | 120.1° |
| C15 | C14 | C13 | H30 | 120.5° | 120.0° |
| C14 | C15 | C16 | C17 | 56.8° | 60.5° |
| C15 | C14 | C13 | N12 | 74.9° | 64.5° |
| C15 | C14 | C13 | C19 | 173.9° | 178.9° |
| C15 | C14 | C13 | C18 | 51.6° | 58.5° |
| C15 | C14 | H31 | H30 | 118.5° | 119.9° |
| C14 | C15 | H33 | H32 | 119.3° | 120.0° |
| C14 | C15 | C16 | H35 | 63.5° | 59.5° |
| C14 | C15 | C16 | H34 | 177.0° | 179.5° |
| C16 | C15 | C14 | C13 | 54.5° | 59.2° |
| C15 | C16 | C17 | H35 | 120.2° | 120.1° |
| C15 | C16 | C17 | H34 | 120.2° | 120.0° |
| C15 | C16 | C17 | C18 | 57.0° | 60.5° |
| C16 | C15 | C14 | H31 | 175.1° | 60.9° |
| C16 | C15 | C14 | H30 | 66.0° | 179.2° |
| C16 | C15 | H33 | H32 | 119.3° | 120.0° |
| C15 | C16 | H35 | H34 | 119.3° | 120.0° |
| C15 | C16 | C17 | H37 | 177.2° | 179.5° |
| C15 | C16 | C17 | H36 | 63.2° | 59.5° |
| C22 | C21 | C5 | H40 | 180.0° | 180.0° |
| C22 | C21 | C5 | O6 | 179.9° | 180.0° |
| C14 | C13 | N12 | C19 | 117.2° | 118.4° |
| C14 | C13 | N12 | C18 | 125.8° | 122.9° |
| C14 | C13 | N12 | C10 | 117.3° | 118.6° |
| C14 | C13 | C19 | C18 | 122.7° | 122.7° |
| C14 | C13 | C19 | N9 | 121.4° | 118.6° |
| C14 | C13 | C19 | O20 | 58.7° | 61.3° |
| C14 | C13 | C18 | C17 | 51.8° | 58.5° |
| C13 | C14 | H31 | H30 | 118.5° | 120.0° |
| C13 | C14 | C15 | H33 | 174.8° | 179.2° |
| C13 | C14 | C15 | H32 | 65.7° | 60.8° |
| C14 | C13 | N12 | H29 | 62.7° | 61.6° |
| C14 | C13 | C18 | H38 | 172.3° | 178.6° |
| C14 | C13 | C18 | H39 | 68.6° | 61.5° |
| C21 | C5 | O6 | C7 | 178.0° | 180.0° |
| C5 | C21 | C22 | H41 | 180.0° | 180.0° |
| C21 | C5 | C4 | H24 | 180.0° | 180.0° |
| C5 | O6 | C7 | C8 | 174.9° | 180.0° |
| C5 | O6 | C7 | H26 | 55.0° | 60.0° |
| C5 | O6 | C7 | H25 | 65.2° | 60.0° |
| O6 | C5 | C21 | H40 | 0.0° | 0.1° |
| O6 | C5 | C4 | H24 | 0.0° | 0.0° |
| O6 | C7 | C8 | H26 | 119.9° | 120.0° |
| O6 | C7 | C8 | H25 | 119.9° | 120.0° |
| O6 | C7 | C8 | N9 | 173.7° | 65.0° |
| O6 | C7 | H26 | H25 | 120.3° | 120.0° |
| O6 | C7 | C8 | H27 | 65.9° | 175.0° |
| O6 | C7 | C8 | H28 | 53.3° | 55.0° |
| C7 | C8 | N9 | C10 | 98.8° | 90.0° |
| C7 | C8 | N9 | C19 | 82.9° | 90.0° |
| C7 | C8 | N9 | H27 | 120.4° | 120.0° |
| C7 | C8 | N9 | H28 | 120.4° | 120.0° |
| C8 | C7 | H26 | H25 | 120.2° | 120.0° |
| C7 | C8 | H27 | H28 | 118.7° | 120.0° |
| C16 | C17 | C18 | C13 | 55.0° | 59.1° |
| C16 | C17 | C18 | H37 | 120.2° | 120.0° |
| C16 | C17 | C18 | H36 | 120.2° | 120.0° |
| C17 | C16 | C15 | H33 | 177.0° | 179.5° |
| C17 | C16 | C15 | H32 | 63.4° | 59.5° |
| C17 | C16 | H35 | H34 | 119.3° | 120.0° |
| C16 | C17 | H37 | H36 | 119.3° | 120.0° |
| C16 | C17 | C18 | H38 | 175.5° | 179.2° |
| C16 | C17 | C18 | H39 | 65.5° | 60.9° |
| C13 | N12 | C10 | H29 | 180.0° | 179.8° |
| C13 | N12 | C10 | O11 | 177.7° | 179.8° |
| N12 | C13 | C19 | C18 | 118.7° | 119.0° |
| C13 | N12 | C10 | N9 | 2.4° | 0.0° |
| N12 | C13 | C19 | N9 | 2.7° | 0.3° |
| N12 | C13 | C19 | O20 | 177.3° | 179.6° |
| N12 | C13 | C18 | C17 | 74.7° | 64.1° |
| N12 | C13 | C14 | H31 | 45.6° | 175.5° |
| N12 | C13 | C14 | H30 | 164.6° | 55.5° |
| N12 | C13 | C18 | H38 | 45.8° | 56.0° |
| N12 | C13 | C18 | H39 | 164.8° | 175.8° |
| N12 | C10 | O11 | N9 | 179.9° | 179.7° |
| C10 | N12 | C13 | C19 | 0.2° | 0.2° |
| C10 | N12 | C13 | C18 | 116.9° | 118.5° |
| N12 | C10 | N9 | C19 | 4.3° | 0.2° |
| N12 | C10 | N9 | C8 | 174.2° | 179.7° |
| O11 | C10 | N9 | C19 | 175.7° | 180.0° |
| O11 | C10 | N9 | C8 | 5.8° | 0.1° |
| O11 | C10 | N12 | H29 | 2.3° | 0.1° |
| C13 | C19 | N9 | C10 | 4.4° | 0.3° |
| C13 | C19 | N9 | O20 | 180.0° | 179.9° |
| C13 | C19 | N9 | C8 | 174.1° | 179.6° |
| C19 | C13 | C18 | C17 | 174.2° | 178.9° |
| C19 | C13 | C14 | H31 | 65.5° | 61.0° |
| C19 | C13 | C14 | H30 | 53.4° | 59.0° |
| C19 | C13 | N12 | H29 | 179.8° | 180.0° |
| C19 | C13 | C18 | H38 | 65.3° | 58.8° |
| C19 | C13 | C18 | H39 | 53.7° | 61.0° |
| C18 | C13 | C19 | N9 | 115.9° | 118.6° |
| C18 | C13 | C19 | O20 | 64.0° | 61.5° |
| C13 | C18 | C17 | H38 | 120.5° | 120.0° |
| C13 | C18 | C17 | H39 | 120.5° | 120.0° |
| C18 | C13 | C14 | H31 | 172.1° | 61.5° |
| C18 | C13 | C14 | H30 | 68.9° | 178.5° |
| C18 | C13 | N12 | H29 | 63.1° | 61.4° |
| C13 | C18 | C17 | H37 | 175.2° | 179.1° |
| C13 | C18 | C17 | H36 | 65.2° | 60.8° |
| C13 | C18 | H38 | H39 | 118.5° | 119.8° |
| C10 | N9 | C19 | C8 | 178.5° | 179.9° |
| C10 | N9 | C19 | O20 | 175.6° | 179.5° |
| C10 | N9 | C8 | H27 | 21.6° | 29.9° |
| C10 | N9 | C8 | H28 | 140.8° | 149.9° |
| N9 | C10 | N12 | H29 | 177.6° | 179.8° |
| C19 | N9 | C8 | H27 | 156.7° | 150.0° |
| C19 | N9 | C8 | H28 | 37.5° | 30.0° |
| O20 | C19 | N9 | C8 | 5.9° | 0.5° |
| N9 | C8 | C7 | H26 | 53.7° | 174.9° |
| N9 | C8 | C7 | H25 | 66.4° | 55.0° |
| N9 | C8 | H27 | H28 | 118.7° | 120.0° |
| C18 | C17 | C16 | H35 | 63.3° | 59.6° |
| C18 | C17 | C16 | H34 | 177.2° | 179.6° |
| C18 | C17 | H37 | H36 | 119.3° | 120.0° |
| C17 | C18 | H38 | H39 | 118.5° | 120.0° |
| H23 | C3 | C4 | H24 | 0.0° | 0.0° |
| H26 | C7 | C8 | H27 | 174.1° | 55.0° |
| H26 | C7 | C8 | H28 | 66.7° | 65.0° |
| H25 | C7 | C8 | H27 | 54.0° | 65.0° |
| H25 | C7 | C8 | H28 | 173.2° | 175.0° |
| H31 | C14 | C15 | H33 | 64.7° | 59.1° |
| H31 | C14 | C15 | H32 | 54.8° | 179.1° |
| H30 | C14 | C15 | H33 | 54.3° | 60.8° |
| H30 | C14 | C15 | H32 | 173.8° | 59.2° |
| H33 | C15 | C16 | H35 | 56.8° | 60.5° |
| H33 | C15 | C16 | H34 | 62.8° | 59.5° |
| H32 | C15 | C16 | H35 | 176.3° | 179.5° |
| H32 | C15 | C16 | H34 | 56.8° | 60.5° |
| H35 | C16 | C17 | H37 | 57.0° | 60.5° |
| H35 | C16 | C17 | H36 | 176.5° | 179.5° |
| H34 | C16 | C17 | H37 | 62.5° | 59.5° |
| H34 | C16 | C17 | H36 | 57.0° | 60.5° |
| H40 | C21 | C22 | H41 | 0.0° | 0.0° |
| H37 | C17 | C18 | H38 | 64.3° | 60.9° |
| H37 | C17 | C18 | H39 | 54.7° | 59.1° |
| H36 | C17 | C18 | H38 | 55.2° | 59.2° |
| H36 | C17 | C18 | H39 | 174.3° | 179.2° |
