C8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | N16 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.37Å | |
| C22 | C21 | doub | 1.39Å | 1.36Å | Aromatic |
| O25 | C27 | sing | 1.44Å | 1.44Å | |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O26 | sing | 1.36Å | 1.36Å | |
| C27 | O26 | sing | 1.44Å | 1.45Å | |
| N16 | C15 | sing | 1.35Å | 1.33Å | |
| O17 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.31Å | 1.35Å | Aromatic |
| F13 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.89Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N16 | H3 | sing | 0.97Å | 1.00Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C19 | 121.3° | 120.1° |
| C24 | C23 | C22 | 116.2° | 120.1° |
| C24 | C23 | H7 | 121.9° | 120.0° |
| C23 | C24 | H8 | 119.3° | 119.9° |
| C24 | C19 | C18 | 119.1° | 119.9° |
| C24 | C19 | C20 | 121.2° | 120.2° |
| C19 | C24 | H8 | 119.3° | 120.0° |
| C23 | C22 | O25 | 128.3° | 131.6° |
| C23 | C22 | C21 | 121.9° | 119.8° |
| C22 | C23 | H7 | 121.9° | 119.9° |
| C19 | C18 | N16 | 108.4° | 109.5° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C19 | C18 | H4 | 109.7° | 109.5° |
| C19 | C18 | H5 | 109.7° | 109.5° |
| C18 | N16 | C15 | 121.1° | 120.0° |
| C18 | N16 | H3 | 119.5° | 120.0° |
| N16 | C18 | H4 | 109.7° | 109.5° |
| N16 | C18 | H5 | 109.7° | 109.4° |
| C19 | C20 | C21 | 116.4° | 120.0° |
| C19 | C20 | H6 | 121.8° | 120.0° |
| O25 | C22 | C21 | 109.8° | 108.7° |
| C22 | O25 | C27 | 108.3° | 105.5° |
| C22 | C21 | C20 | 122.9° | 119.8° |
| C22 | C21 | O26 | 108.9° | 108.7° |
| O25 | C27 | O26 | 103.9° | 103.7° |
| O25 | C27 | H9 | 110.8° | 110.6° |
| O25 | C27 | H10 | 110.9° | 110.6° |
| C20 | C21 | O26 | 128.2° | 131.5° |
| C21 | C20 | H6 | 121.8° | 120.0° |
| C21 | O26 | C27 | 108.8° | 105.5° |
| O26 | C27 | H9 | 110.8° | 110.6° |
| O26 | C27 | H10 | 110.8° | 110.5° |
| N16 | C15 | O17 | 123.7° | 120.0° |
| N16 | C15 | C3 | 118.2° | 120.0° |
| C15 | N16 | H3 | 119.4° | 120.0° |
| O17 | C15 | C3 | 118.2° | 120.0° |
| C15 | C3 | N2 | 119.9° | 119.8° |
| C15 | C3 | C4 | 118.5° | 119.7° |
| N2 | C3 | C4 | 121.6° | 120.5° |
| C3 | N2 | C1 | 119.9° | 121.7° |
| C3 | C4 | F13 | 120.2° | 120.5° |
| C3 | C4 | C5 | 119.7° | 119.0° |
| N2 | C1 | C6 | 120.5° | 121.0° |
| N2 | C1 | H1 | 119.7° | 119.5° |
| F13 | C4 | C5 | 120.1° | 120.5° |
| C4 | C5 | C6 | 118.2° | 118.4° |
| C4 | C5 | H2 | 120.9° | 120.8° |
| C1 | C6 | C5 | 120.0° | 119.4° |
| C1 | C6 | BR1 | 120.6° | 120.3° |
| C6 | C1 | H1 | 119.7° | 119.5° |
| C5 | C6 | BR1 | 119.4° | 120.3° |
| C6 | C5 | H2 | 120.9° | 120.8° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C19 | H8 | 180.0° | 179.4° |
| C24 | C23 | C22 | H7 | 180.0° | 179.7° |
| C23 | C24 | C19 | C18 | 179.5° | 179.7° |
| C23 | C24 | C19 | C20 | 0.7° | 0.6° |
| C24 | C23 | C22 | O25 | 179.9° | 179.7° |
| C24 | C23 | C22 | C21 | 0.2° | 0.3° |
| C19 | C24 | C23 | C22 | 0.6° | 0.6° |
| C24 | C19 | C18 | C20 | 179.9° | 179.7° |
| C24 | C19 | C18 | N16 | 127.5° | 90.3° |
| C24 | C19 | C20 | C21 | 0.4° | 0.4° |
| C24 | C19 | C18 | H4 | 7.6° | 149.7° |
| C24 | C19 | C18 | H5 | 112.7° | 29.7° |
| C24 | C19 | C20 | H6 | 179.6° | 179.8° |
| C19 | C24 | C23 | H7 | 179.5° | 179.7° |
| C23 | C22 | O25 | C21 | 179.9° | 180.0° |
| C23 | C22 | O25 | C27 | 176.6° | 162.8° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | O26 | 179.9° | 180.0° |
| C22 | C23 | C24 | H8 | 179.4° | 180.0° |
| C19 | C18 | N16 | H4 | 119.8° | 120.0° |
| C19 | C18 | N16 | H5 | 119.8° | 120.0° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C19 | C18 | N16 | C15 | 115.0° | 180.0° |
| C19 | C18 | N16 | H3 | 65.0° | 0.0° |
| C19 | C18 | H4 | H5 | 120.5° | 120.0° |
| C18 | C19 | C20 | H6 | 0.3° | 0.1° |
| C18 | C19 | C24 | H8 | 0.5° | 0.3° |
| N16 | C18 | C19 | C20 | 52.7° | 90.0° |
| C18 | N16 | C15 | H3 | 180.0° | 180.0° |
| C18 | N16 | C15 | O17 | 10.2° | 0.0° |
| C18 | N16 | C15 | C3 | 170.0° | 180.0° |
| N16 | C18 | H4 | H5 | 120.5° | 120.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H6 | 180.0° | 179.9° |
| C19 | C20 | C21 | O26 | 180.0° | 180.0° |
| C20 | C19 | C18 | H4 | 172.5° | 30.0° |
| C20 | C19 | C18 | H5 | 67.1° | 150.0° |
| C20 | C19 | C24 | H8 | 179.3° | 179.9° |
| O25 | C22 | C21 | C20 | 179.9° | 180.0° |
| O25 | C22 | C21 | O26 | 0.2° | 0.0° |
| C22 | O25 | C27 | O26 | 5.2° | 27.1° |
| O25 | C22 | C23 | H7 | 0.0° | 0.0° |
| C22 | O25 | C27 | H9 | 113.9° | 145.7° |
| C22 | O25 | C27 | H10 | 124.3° | 91.4° |
| C21 | C22 | O25 | C27 | 3.5° | 17.2° |
| C22 | C21 | C20 | O26 | 179.9° | 179.9° |
| C22 | C21 | O26 | C27 | 3.2° | 17.3° |
| C22 | C21 | C20 | H6 | 179.9° | 180.0° |
| C21 | C22 | C23 | H7 | 179.8° | 180.0° |
| O25 | C27 | O26 | C21 | 5.1° | 27.1° |
| O25 | C27 | O26 | H9 | 119.1° | 118.6° |
| O25 | C27 | O26 | H10 | 119.1° | 118.5° |
| O25 | C27 | H9 | H10 | 122.6° | 122.9° |
| C20 | C21 | O26 | C27 | 176.7° | 162.8° |
| O26 | C21 | C20 | H6 | 0.0° | 0.1° |
| C21 | O26 | C27 | H9 | 114.0° | 145.7° |
| C21 | O26 | C27 | H10 | 124.2° | 91.4° |
| O26 | C27 | H9 | H10 | 122.6° | 122.8° |
| N16 | C15 | O17 | C3 | 179.8° | 180.0° |
| N16 | C15 | C3 | N2 | 44.1° | 0.0° |
| N16 | C15 | C3 | C4 | 135.1° | 179.7° |
| C15 | N16 | C18 | H4 | 125.2° | 60.0° |
| C15 | N16 | C18 | H5 | 4.8° | 60.0° |
| O17 | C15 | C3 | N2 | 136.1° | 180.0° |
| O17 | C15 | C3 | C4 | 44.6° | 0.3° |
| O17 | C15 | N16 | H3 | 169.8° | 180.0° |
| C15 | C3 | N2 | C4 | 179.2° | 179.7° |
| C15 | C3 | N2 | C1 | 179.8° | 179.7° |
| C15 | C3 | C4 | F13 | 1.1° | 0.4° |
| C15 | C3 | C4 | C5 | 179.8° | 179.7° |
| C3 | C15 | N16 | H3 | 10.0° | 0.0° |
| N2 | C3 | C4 | F13 | 179.7° | 179.9° |
| N2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | N2 | C1 | C6 | 0.1° | 0.0° |
| C3 | N2 | C1 | H1 | 179.9° | 180.0° |
| C4 | C3 | N2 | C1 | 0.6° | 0.0° |
| C3 | C4 | F13 | C5 | 179.1° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| N2 | C1 | C6 | H1 | 180.0° | 179.9° |
| N2 | C1 | C6 | C5 | 0.7° | 0.1° |
| N2 | C1 | C6 | BR1 | 179.9° | 180.0° |
| F13 | C4 | C5 | C6 | 179.0° | 180.0° |
| F13 | C4 | C5 | H2 | 1.0° | 0.1° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR1 | 179.9° | 180.0° |
| C1 | C6 | C5 | BR1 | 179.2° | 179.9° |
| C1 | C6 | C5 | H2 | 179.3° | 180.0° |
| C5 | C6 | C1 | H1 | 179.3° | 180.0° |
| BR1 | C6 | C1 | H1 | 0.1° | 0.1° |
| BR1 | C6 | C5 | H2 | 0.1° | 0.1° |
| H3 | N16 | C18 | H4 | 54.8° | 120.0° |
| H3 | N16 | C18 | H5 | 175.2° | 120.0° |
| H7 | C23 | C24 | H8 | 0.5° | 0.3° |
