W4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.45Å | |
| C24 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.35Å | |
| C19 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.52Å | |
| C14 | N15 | sing | 1.40Å | 1.38Å | |
| C3 | O4 | sing | 1.43Å | 1.47Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| O4 | C5 | sing | 1.43Å | 1.43Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| O8 | C7 | sing | 1.43Å | 1.43Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.08Å | 1.08Å | |
| C11 | H40 | sing | 1.08Å | 1.08Å | |
| C13 | H41 | sing | 1.08Å | 1.08Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H49 | sing | 1.08Å | 1.08Å | |
| C22 | H50 | sing | 1.08Å | 1.08Å | |
| C23 | H51 | sing | 1.08Å | 1.08Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| N15 | H42 | sing | 0.97Å | 1.00Å | |
| C17 | H46 | sing | 1.09Å | 1.10Å | |
| C17 | H45 | sing | 1.09Å | 1.10Å | |
| O18 | H47 | sing | 0.97Å | 0.95Å | |
| C20 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 119.6° | 120.3° |
| C22 | C21 | C20 | 120.1° | 120.2° |
| C22 | C21 | H49 | 120.0° | 119.9° |
| C21 | C22 | H50 | 120.3° | 119.9° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H50 | 120.2° | 119.8° |
| C22 | C23 | H51 | 120.0° | 120.0° |
| C21 | C20 | C19 | 121.2° | 119.9° |
| C20 | C21 | H49 | 120.0° | 119.9° |
| C21 | C20 | H48 | 119.4° | 120.0° |
| C23 | C24 | C19 | 122.4° | 119.9° |
| C23 | C24 | F25 | 119.5° | 120.1° |
| C24 | C23 | H51 | 120.0° | 120.0° |
| C20 | C19 | C24 | 116.7° | 119.7° |
| C20 | C19 | C12 | 119.3° | 120.1° |
| C19 | C20 | H48 | 119.4° | 120.1° |
| C1 | C2 | C3 | 112.6° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C1 | C2 | H32 | 108.7° | 109.4° |
| C1 | C2 | H31 | 108.7° | 109.5° |
| C19 | C24 | F25 | 118.0° | 120.1° |
| C24 | C19 | C12 | 123.9° | 120.2° |
| C19 | C12 | C11 | 121.2° | 120.0° |
| C19 | C12 | C13 | 121.2° | 120.1° |
| C12 | C11 | C10 | 121.1° | 120.0° |
| C11 | C12 | C13 | 117.5° | 119.8° |
| C12 | C11 | H40 | 119.5° | 120.0° |
| C11 | C10 | C9 | 121.4° | 120.2° |
| C11 | C10 | H39 | 119.3° | 119.9° |
| C10 | C11 | H40 | 119.5° | 120.0° |
| C12 | C13 | C14 | 122.5° | 119.8° |
| C12 | C13 | H41 | 118.7° | 120.1° |
| C10 | C9 | C14 | 117.9° | 120.2° |
| C10 | C9 | C3 | 119.6° | 119.9° |
| C9 | C10 | H39 | 119.3° | 119.9° |
| C2 | C3 | C9 | 110.0° | 109.5° |
| C2 | C3 | O4 | 106.2° | 109.5° |
| C3 | C2 | H32 | 108.7° | 109.5° |
| C3 | C2 | H31 | 108.7° | 109.5° |
| C2 | C3 | H26 | 108.9° | 109.5° |
| C13 | C14 | C9 | 119.3° | 119.9° |
| C13 | C14 | N15 | 121.3° | 120.0° |
| C14 | C13 | H41 | 118.8° | 120.1° |
| C14 | C9 | C3 | 122.1° | 119.9° |
| C9 | C14 | N15 | 119.2° | 120.0° |
| C9 | C3 | O4 | 113.3° | 109.5° |
| C9 | C3 | H26 | 108.8° | 109.4° |
| C14 | N15 | C16 | 125.1° | 120.0° |
| C14 | N15 | H42 | 105.4° | 120.0° |
| C3 | O4 | C5 | 115.2° | 114.0° |
| O4 | C3 | H26 | 109.6° | 109.5° |
| N15 | C16 | C17 | 111.2° | 109.5° |
| N15 | C16 | H44 | 109.0° | 109.4° |
| N15 | C16 | H43 | 109.0° | 109.4° |
| C16 | N15 | H42 | 105.5° | 120.0° |
| C16 | C17 | O18 | 111.1° | 109.5° |
| C17 | C16 | H44 | 109.0° | 109.5° |
| C17 | C16 | H43 | 109.0° | 109.5° |
| C16 | C17 | H46 | 109.1° | 109.4° |
| C16 | C17 | H45 | 109.1° | 109.5° |
| O4 | C5 | C6 | 108.8° | 109.5° |
| O4 | C5 | C7 | 108.0° | 109.5° |
| O4 | C5 | H27 | 109.8° | 109.5° |
| O18 | C17 | H46 | 109.1° | 109.5° |
| O18 | C17 | H45 | 109.1° | 109.5° |
| C17 | O18 | H47 | 109.5° | 114.0° |
| C6 | C5 | C7 | 113.1° | 109.4° |
| C6 | C5 | H27 | 108.6° | 109.4° |
| C5 | C6 | H35 | 109.5° | 109.5° |
| C5 | C6 | H34 | 109.5° | 109.5° |
| C5 | C6 | H33 | 109.5° | 109.5° |
| C5 | C7 | O8 | 110.8° | 109.5° |
| C7 | C5 | H27 | 108.4° | 109.5° |
| C5 | C7 | H37 | 109.1° | 109.5° |
| C5 | C7 | H36 | 109.1° | 109.5° |
| O8 | C7 | H37 | 109.2° | 109.5° |
| O8 | C7 | H36 | 109.2° | 109.4° |
| C7 | O8 | H38 | 109.5° | 114.0° |
| H30 | C1 | H29 | 109.5° | 109.5° |
| H30 | C1 | H28 | 109.4° | 109.5° |
| H29 | C1 | H28 | 109.5° | 109.4° |
| H32 | C2 | H31 | 109.5° | 109.5° |
| H35 | C6 | H34 | 109.4° | 109.4° |
| H35 | C6 | H33 | 109.4° | 109.4° |
| H34 | C6 | H33 | 109.5° | 109.5° |
| H37 | C7 | H36 | 109.5° | 109.5° |
| H44 | C16 | H43 | 109.5° | 109.5° |
| H46 | C17 | H45 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H50 | 180.0° | 179.8° |
| C22 | C21 | C20 | H49 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C22 | C23 | H51 | 180.0° | 179.9° |
| C22 | C21 | C20 | H48 | 179.3° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.2° |
| C22 | C23 | C24 | H51 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 0.7° | 0.0° |
| C22 | C23 | C24 | F25 | 179.1° | 179.9° |
| C23 | C22 | C21 | H49 | 180.0° | 179.8° |
| C21 | C20 | C19 | H48 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 1.3° | 0.3° |
| C21 | C20 | C19 | C12 | 178.1° | 180.0° |
| C20 | C21 | C22 | H50 | 180.0° | 180.0° |
| C23 | C24 | C19 | C20 | 1.3° | 0.2° |
| C23 | C24 | C19 | F25 | 179.9° | 179.9° |
| C23 | C24 | C19 | C12 | 178.0° | 180.0° |
| C24 | C23 | C22 | H50 | 179.9° | 180.0° |
| C20 | C19 | C24 | C12 | 176.6° | 179.8° |
| C20 | C19 | C24 | F25 | 178.6° | 179.8° |
| C20 | C19 | C12 | C11 | 133.1° | 129.8° |
| C20 | C19 | C12 | C13 | 45.6° | 50.3° |
| C19 | C20 | C21 | H49 | 179.3° | 180.0° |
| C1 | C2 | C3 | H32 | 120.5° | 120.0° |
| C1 | C2 | C3 | H31 | 120.5° | 120.0° |
| C1 | C2 | C3 | C9 | 74.2° | 174.6° |
| C1 | C2 | C3 | O4 | 162.9° | 65.3° |
| C2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C2 | C1 | H30 | H28 | 120.0° | 120.1° |
| C2 | C1 | H29 | H28 | 120.0° | 120.0° |
| C1 | C2 | H32 | H31 | 118.6° | 120.0° |
| C1 | C2 | C3 | H26 | 45.0° | 54.6° |
| C24 | C19 | C12 | C11 | 43.5° | 50.0° |
| C24 | C19 | C12 | C13 | 137.8° | 130.0° |
| C19 | C24 | C23 | H51 | 179.3° | 179.7° |
| C24 | C19 | C20 | H48 | 178.7° | 179.8° |
| F25 | C24 | C19 | C12 | 1.9° | 0.1° |
| F25 | C24 | C23 | H51 | 0.8° | 0.2° |
| C19 | C12 | C11 | C13 | 178.8° | 179.9° |
| C19 | C12 | C11 | C10 | 179.3° | 179.9° |
| C19 | C12 | C13 | C14 | 176.7° | 180.0° |
| C19 | C12 | C11 | H40 | 0.7° | 0.1° |
| C19 | C12 | C13 | H41 | 3.3° | 0.0° |
| C12 | C19 | C20 | H48 | 1.9° | 0.0° |
| C12 | C11 | C10 | H40 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.0° |
| C12 | C11 | C10 | H39 | 179.1° | 179.7° |
| C11 | C12 | C13 | H41 | 177.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C9 | H39 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 4.6° | 0.0° |
| C11 | C10 | C9 | C3 | 177.2° | 179.7° |
| C12 | C13 | C14 | H41 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 5.9° | 0.0° |
| C12 | C13 | C14 | N15 | 179.4° | 180.0° |
| C13 | C12 | C11 | H40 | 179.4° | 180.0° |
| C10 | C9 | C3 | C2 | 105.1° | 95.0° |
| C10 | C9 | C14 | C13 | 7.0° | 0.0° |
| C10 | C9 | C14 | C3 | 172.4° | 179.7° |
| C10 | C9 | C14 | N15 | 178.2° | 179.9° |
| C10 | C9 | C3 | O4 | 136.2° | 25.0° |
| C10 | C9 | C3 | H26 | 14.1° | 145.0° |
| C9 | C10 | C11 | H40 | 179.2° | 180.0° |
| C2 | C3 | C9 | C14 | 67.2° | 85.3° |
| C2 | C3 | C9 | O4 | 118.7° | 120.0° |
| C2 | C3 | C9 | H26 | 119.2° | 120.0° |
| C2 | C3 | O4 | H26 | 117.4° | 120.0° |
| C2 | C3 | O4 | C5 | 170.5° | 151.0° |
| C3 | C2 | C1 | H30 | 180.0° | 64.2° |
| C3 | C2 | C1 | H29 | 60.0° | 55.8° |
| C3 | C2 | C1 | H28 | 60.0° | 175.8° |
| C3 | C2 | H32 | H31 | 118.5° | 120.0° |
| C13 | C14 | C9 | N15 | 174.8° | 179.9° |
| C13 | C14 | C9 | C3 | 179.4° | 179.8° |
| C13 | C14 | N15 | C16 | 8.1° | 0.0° |
| C13 | C14 | N15 | H42 | 130.2° | 180.0° |
| C14 | C9 | C3 | O4 | 51.5° | 154.7° |
| C9 | C14 | N15 | C16 | 177.3° | 180.0° |
| C14 | C9 | C3 | H26 | 173.7° | 34.7° |
| C14 | C9 | C10 | H39 | 175.4° | 179.7° |
| C9 | C14 | C13 | H41 | 174.0° | 179.9° |
| C9 | C14 | N15 | H42 | 55.1° | 0.1° |
| C3 | C9 | C14 | N15 | 5.9° | 0.3° |
| C9 | C3 | O4 | H26 | 121.7° | 120.0° |
| C9 | C3 | O4 | C5 | 68.6° | 88.9° |
| C9 | C3 | C2 | H32 | 46.3° | 54.7° |
| C9 | C3 | C2 | H31 | 165.3° | 65.4° |
| C3 | C9 | C10 | H39 | 2.8° | 0.0° |
| C14 | N15 | C16 | H42 | 122.1° | 180.0° |
| C14 | N15 | C16 | C17 | 179.4° | 180.0° |
| N15 | C14 | C13 | H41 | 0.6° | 0.0° |
| C14 | N15 | C16 | H44 | 60.4° | 60.0° |
| C14 | N15 | C16 | H43 | 59.1° | 60.0° |
| C3 | O4 | C5 | C6 | 77.6° | 88.4° |
| C3 | O4 | C5 | C7 | 159.2° | 151.6° |
| O4 | C3 | C2 | H32 | 76.6° | 174.7° |
| O4 | C3 | C2 | H31 | 42.4° | 54.7° |
| C3 | O4 | C5 | H27 | 41.1° | 31.5° |
| N15 | C16 | C17 | H44 | 120.3° | 120.0° |
| N15 | C16 | C17 | H43 | 120.3° | 120.0° |
| N15 | C16 | C17 | O18 | 69.7° | 65.0° |
| N15 | C16 | H44 | H43 | 119.2° | 119.9° |
| N15 | C16 | C17 | H46 | 170.0° | 175.0° |
| N15 | C16 | C17 | H45 | 50.6° | 55.0° |
| C16 | C17 | O18 | H46 | 120.3° | 119.9° |
| C16 | C17 | O18 | H45 | 120.3° | 120.0° |
| C17 | C16 | H44 | H43 | 119.2° | 120.1° |
| C17 | C16 | N15 | H42 | 57.2° | 0.0° |
| C16 | C17 | H46 | H45 | 119.2° | 120.0° |
| C16 | C17 | O18 | H47 | 180.0° | 180.0° |
| O4 | C5 | C6 | C7 | 120.1° | 120.0° |
| O4 | C5 | C6 | H27 | 119.5° | 120.0° |
| O4 | C5 | C7 | H27 | 118.9° | 120.1° |
| O4 | C5 | C7 | O8 | 54.3° | 64.9° |
| C5 | O4 | C3 | H26 | 53.1° | 31.0° |
| O4 | C5 | C6 | H35 | 180.0° | 56.8° |
| O4 | C5 | C6 | H34 | 60.0° | 176.8° |
| O4 | C5 | C6 | H33 | 60.0° | 63.2° |
| O4 | C5 | C7 | H37 | 65.9° | 175.0° |
| O4 | C5 | C7 | H36 | 174.5° | 55.0° |
| O18 | C17 | C16 | H44 | 50.6° | 55.0° |
| O18 | C17 | C16 | H43 | 170.0° | 175.0° |
| O18 | C17 | H46 | H45 | 119.3° | 120.0° |
| C6 | C5 | C7 | H27 | 120.5° | 119.9° |
| C6 | C5 | C7 | O8 | 174.8° | 55.1° |
| C5 | C6 | H35 | H34 | 120.0° | 120.1° |
| C5 | C6 | H35 | H33 | 120.0° | 120.0° |
| C5 | C6 | H34 | H33 | 120.0° | 120.0° |
| C6 | C5 | C7 | H37 | 54.6° | 65.0° |
| C6 | C5 | C7 | H36 | 64.9° | 175.0° |
| C5 | C7 | O8 | H37 | 120.2° | 120.1° |
| C5 | C7 | O8 | H36 | 120.2° | 120.0° |
| C7 | C5 | C6 | H35 | 59.9° | 176.8° |
| C7 | C5 | C6 | H34 | 60.1° | 63.2° |
| C7 | C5 | C6 | H33 | 179.9° | 56.8° |
| C5 | C7 | H37 | H36 | 119.4° | 120.1° |
| C5 | C7 | O8 | H38 | 180.0° | 180.0° |
| O8 | C7 | C5 | H27 | 64.6° | 175.0° |
| O8 | C7 | H37 | H36 | 119.4° | 119.9° |
| H30 | C1 | H29 | H28 | 120.0° | 120.0° |
| H30 | C1 | C2 | H32 | 59.6° | 55.8° |
| H30 | C1 | C2 | H31 | 59.5° | 175.8° |
| H29 | C1 | C2 | H32 | 60.5° | 175.8° |
| H29 | C1 | C2 | H31 | 179.5° | 64.2° |
| H28 | C1 | C2 | H32 | 179.5° | 64.3° |
| H28 | C1 | C2 | H31 | 60.5° | 55.7° |
| H32 | C2 | C3 | H26 | 165.4° | 65.3° |
| H31 | C2 | C3 | H26 | 75.5° | 174.7° |
| H27 | C5 | C6 | H35 | 60.5° | 63.3° |
| H27 | C5 | C6 | H34 | 179.5° | 56.7° |
| H27 | C5 | C6 | H33 | 59.5° | 176.8° |
| H27 | C5 | C7 | H37 | 175.1° | 54.9° |
| H27 | C5 | C7 | H36 | 55.6° | 65.1° |
| H35 | C6 | H34 | H33 | 120.0° | 119.9° |
| H37 | C7 | O8 | H38 | 59.8° | 59.9° |
| H36 | C7 | O8 | H38 | 59.8° | 60.0° |
| H39 | C10 | C11 | H40 | 0.9° | 0.3° |
| H44 | C16 | N15 | H42 | 177.5° | 120.1° |
| H44 | C16 | C17 | H46 | 69.7° | 65.0° |
| H44 | C16 | C17 | H45 | 170.8° | 175.0° |
| H43 | C16 | N15 | H42 | 63.0° | 120.0° |
| H43 | C16 | C17 | H46 | 49.8° | 55.1° |
| H43 | C16 | C17 | H45 | 69.7° | 65.0° |
| H49 | C21 | C22 | H50 | 0.0° | 0.0° |
| H49 | C21 | C20 | H48 | 0.7° | 0.0° |
| H50 | C22 | C23 | H51 | 0.0° | 0.3° |
| H46 | C17 | O18 | H47 | 59.7° | 60.1° |
| H45 | C17 | O18 | H47 | 59.8° | 60.0° |
