W5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.35Å | |
| C24 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.40Å | 1.37Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C12 | sing | 1.48Å | 1.49Å | |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | C3 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O4 | sing | 1.43Å | 1.44Å | |
| O4 | C5 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| O8 | C7 | sing | 1.43Å | 1.41Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | 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 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | 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) |
| C16 | C17 | O18 | 110.3° | 109.4° |
| C17 | C16 | N15 | 111.7° | 109.5° |
| C17 | C16 | H43 | 108.9° | 109.5° |
| C17 | C16 | H44 | 108.9° | 109.4° |
| C16 | C17 | H46 | 109.3° | 109.4° |
| C16 | C17 | H45 | 109.3° | 109.4° |
| O18 | C17 | H46 | 109.2° | 109.5° |
| O18 | C17 | H45 | 109.3° | 109.5° |
| C17 | O18 | H47 | 109.5° | 114.0° |
| C16 | N15 | C14 | 124.7° | 120.0° |
| N15 | C16 | H43 | 108.9° | 109.5° |
| N15 | C16 | H44 | 108.9° | 109.5° |
| C16 | N15 | H42 | 105.5° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.3° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C23 | C22 | H50 | 120.1° | 119.9° |
| C22 | C23 | H51 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.2° |
| C22 | C21 | H49 | 119.9° | 119.9° |
| C21 | C22 | H50 | 120.1° | 119.8° |
| C23 | C24 | F25 | 118.9° | 120.1° |
| C23 | C24 | C19 | 122.1° | 119.9° |
| C24 | C23 | H51 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.8° | 119.9° |
| C20 | C21 | H49 | 119.9° | 119.9° |
| C21 | C20 | H48 | 119.6° | 120.1° |
| F25 | C24 | C19 | 118.9° | 120.1° |
| C24 | C19 | C20 | 117.5° | 119.7° |
| C24 | C19 | C12 | 122.7° | 120.2° |
| N15 | C14 | C13 | 121.3° | 120.0° |
| N15 | C14 | C9 | 119.3° | 120.0° |
| C14 | N15 | H42 | 105.6° | 120.0° |
| C20 | C19 | C12 | 119.3° | 120.1° |
| C19 | C20 | H48 | 119.6° | 120.0° |
| C14 | C13 | C12 | 122.1° | 119.8° |
| C13 | C14 | C9 | 119.4° | 120.0° |
| C14 | C13 | H41 | 118.9° | 120.1° |
| C13 | C12 | C19 | 119.5° | 120.1° |
| C13 | C12 | C11 | 118.0° | 119.8° |
| C12 | C13 | H41 | 118.9° | 120.1° |
| C19 | C12 | C11 | 122.2° | 120.1° |
| C14 | C9 | C3 | 122.5° | 119.9° |
| C14 | C9 | C10 | 118.4° | 120.1° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | H40 | 119.8° | 120.0° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.4° |
| C2 | C1 | H30 | 109.5° | 109.4° |
| C1 | C2 | H32 | 108.4° | 109.5° |
| C1 | C2 | H31 | 108.4° | 109.5° |
| C2 | C3 | C9 | 110.9° | 109.5° |
| C2 | C3 | O4 | 105.4° | 109.5° |
| C3 | C2 | H32 | 108.4° | 109.5° |
| C3 | C2 | H31 | 108.4° | 109.5° |
| C2 | C3 | H26 | 108.8° | 109.5° |
| C3 | C9 | C10 | 119.0° | 119.9° |
| C9 | C3 | O4 | 112.9° | 109.5° |
| C9 | C3 | H26 | 108.8° | 109.5° |
| C9 | C10 | C11 | 121.4° | 120.2° |
| C9 | C10 | H39 | 119.3° | 119.9° |
| C11 | C10 | H39 | 119.3° | 119.9° |
| C10 | C11 | H40 | 119.7° | 119.9° |
| C3 | O4 | C5 | 118.9° | 114.0° |
| O4 | C3 | H26 | 110.0° | 109.5° |
| O4 | C5 | C6 | 109.0° | 109.5° |
| O4 | C5 | C7 | 106.5° | 109.5° |
| O4 | C5 | H27 | 110.2° | 109.5° |
| C6 | C5 | C7 | 112.2° | 109.5° |
| C6 | C5 | H27 | 109.3° | 109.5° |
| C5 | C6 | H35 | 109.5° | 109.5° |
| C5 | C6 | H34 | 109.4° | 109.5° |
| C5 | C6 | H33 | 109.5° | 109.5° |
| C5 | C7 | O8 | 109.3° | 109.5° |
| C7 | C5 | H27 | 109.6° | 109.4° |
| C5 | C7 | H37 | 109.5° | 109.5° |
| C5 | C7 | H36 | 109.5° | 109.5° |
| O8 | C7 | H37 | 109.5° | 109.5° |
| O8 | C7 | H36 | 109.5° | 109.4° |
| C7 | O8 | H38 | 109.5° | 114.1° |
| H29 | C1 | H28 | 109.5° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
| H28 | C1 | H30 | 109.4° | 109.4° |
| H32 | C2 | H31 | 109.4° | 109.4° |
| H35 | C6 | H34 | 109.4° | 109.4° |
| H35 | C6 | H33 | 109.5° | 109.5° |
| H34 | C6 | H33 | 109.5° | 109.5° |
| H37 | C7 | H36 | 109.5° | 109.4° |
| H43 | C16 | H44 | 109.5° | 109.5° |
| H46 | C17 | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | O18 | H46 | 120.1° | 120.0° |
| C16 | C17 | O18 | H45 | 120.1° | 120.0° |
| C17 | C16 | N15 | H43 | 120.4° | 120.0° |
| C17 | C16 | N15 | H44 | 120.3° | 120.0° |
| C17 | C16 | N15 | C14 | 178.8° | 180.0° |
| C17 | C16 | H43 | H44 | 119.0° | 119.9° |
| C17 | C16 | N15 | H42 | 56.7° | 0.0° |
| C16 | C17 | H46 | H45 | 119.6° | 120.0° |
| C16 | C17 | O18 | H47 | 180.0° | 180.0° |
| O18 | C17 | C16 | N15 | 46.4° | 65.0° |
| O18 | C17 | C16 | H43 | 74.0° | 55.0° |
| O18 | C17 | C16 | H44 | 166.7° | 174.9° |
| O18 | C17 | H46 | H45 | 119.6° | 120.1° |
| C16 | N15 | C14 | H42 | 122.0° | 180.0° |
| C16 | N15 | C14 | C13 | 0.2° | 0.0° |
| C16 | N15 | C14 | C9 | 180.0° | 179.8° |
| N15 | C16 | H43 | H44 | 119.0° | 120.1° |
| N15 | C16 | C17 | H46 | 73.7° | 175.0° |
| N15 | C16 | C17 | H45 | 166.5° | 55.0° |
| C23 | C22 | C21 | H50 | 180.0° | 179.7° |
| C22 | C23 | C24 | H51 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.6° | 0.3° |
| C22 | C23 | C24 | F25 | 178.8° | 180.0° |
| C22 | C23 | C24 | C19 | 1.7° | 0.0° |
| C23 | C22 | C21 | H49 | 179.4° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C20 | H49 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 2.5° | 0.0° |
| C21 | C22 | C23 | H51 | 179.9° | 179.9° |
| C22 | C21 | C20 | H48 | 177.5° | 180.0° |
| C23 | C24 | F25 | C19 | 177.2° | 180.0° |
| C23 | C24 | C19 | C20 | 3.5° | 0.2° |
| C23 | C24 | C19 | C12 | 175.7° | 180.0° |
| C24 | C23 | C22 | H50 | 179.8° | 180.0° |
| C21 | C20 | C19 | C24 | 3.9° | 0.2° |
| C21 | C20 | C19 | H48 | 180.0° | 179.9° |
| C21 | C20 | C19 | C12 | 176.4° | 180.0° |
| C20 | C21 | C22 | H50 | 179.4° | 180.0° |
| F25 | C24 | C19 | C20 | 179.4° | 179.8° |
| F25 | C24 | C19 | C12 | 7.2° | 0.0° |
| F25 | C24 | C23 | H51 | 1.2° | 0.2° |
| C24 | C19 | C20 | C12 | 172.5° | 179.7° |
| C24 | C19 | C12 | C13 | 120.7° | 129.9° |
| C24 | C19 | C12 | C11 | 51.9° | 50.0° |
| C19 | C24 | C23 | H51 | 178.3° | 179.8° |
| C24 | C19 | C20 | H48 | 176.1° | 179.7° |
| N15 | C14 | C13 | C9 | 179.8° | 179.7° |
| N15 | C14 | C13 | C12 | 179.1° | 180.0° |
| N15 | C14 | C9 | C3 | 2.0° | 0.3° |
| N15 | C14 | C9 | C10 | 179.3° | 179.7° |
| N15 | C14 | C13 | H41 | 1.0° | 0.3° |
| C14 | N15 | C16 | H43 | 60.9° | 60.0° |
| C14 | N15 | C16 | H44 | 58.4° | 60.0° |
| C20 | C19 | C12 | C13 | 51.4° | 50.3° |
| C20 | C19 | C12 | C11 | 136.0° | 129.8° |
| C19 | C20 | C21 | H49 | 177.5° | 180.0° |
| C14 | C13 | C12 | H41 | 180.0° | 179.7° |
| C14 | C13 | C12 | C19 | 176.2° | 179.9° |
| C14 | C13 | C12 | C11 | 3.4° | 0.0° |
| C13 | C14 | C9 | C3 | 178.1° | 180.0° |
| C13 | C14 | C9 | C10 | 0.9° | 0.5° |
| C13 | C14 | N15 | H42 | 122.2° | 180.0° |
| C13 | C12 | C19 | C11 | 172.5° | 179.9° |
| C12 | C13 | C14 | C9 | 0.8° | 0.3° |
| C13 | C12 | C11 | C10 | 4.3° | 0.0° |
| C13 | C12 | C11 | H40 | 175.6° | 180.0° |
| C19 | C12 | C11 | C10 | 177.0° | 180.0° |
| C19 | C12 | C11 | H40 | 3.0° | 0.1° |
| C19 | C12 | C13 | H41 | 3.8° | 0.2° |
| C12 | C19 | C20 | H48 | 3.6° | 0.0° |
| C14 | C9 | C3 | C2 | 69.5° | 85.0° |
| C14 | C9 | C3 | C10 | 177.2° | 179.5° |
| C14 | C9 | C10 | C11 | 0.1° | 0.5° |
| C14 | C9 | C3 | O4 | 48.5° | 155.0° |
| C14 | C9 | C3 | H26 | 170.9° | 35.0° |
| C14 | C9 | C10 | H39 | 179.8° | 179.8° |
| C9 | C14 | C13 | H41 | 179.2° | 180.0° |
| C9 | C14 | N15 | H42 | 57.9° | 0.2° |
| C12 | C11 | C10 | C9 | 2.8° | 0.2° |
| C12 | C11 | C10 | H40 | 180.0° | 180.0° |
| C12 | C11 | C10 | H39 | 177.2° | 179.9° |
| C11 | C12 | C13 | H41 | 176.6° | 179.7° |
| C1 | C2 | C3 | H32 | 120.6° | 120.0° |
| C1 | C2 | C3 | H31 | 120.7° | 120.1° |
| C1 | C2 | C3 | C9 | 110.6° | 175.0° |
| C1 | C2 | C3 | O4 | 127.0° | 65.0° |
| C2 | C1 | H29 | H28 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C2 | C1 | H28 | H30 | 120.0° | 119.9° |
| C1 | C2 | H32 | H31 | 118.0° | 120.0° |
| C1 | C2 | C3 | H26 | 9.0° | 55.0° |
| C2 | C3 | C9 | O4 | 117.9° | 120.0° |
| C2 | C3 | C9 | H26 | 119.6° | 120.0° |
| C2 | C3 | C9 | C10 | 107.7° | 95.5° |
| C2 | C3 | O4 | H26 | 117.1° | 120.0° |
| C2 | C3 | O4 | C5 | 177.2° | 90.0° |
| C3 | C2 | C1 | H29 | 180.0° | 60.0° |
| C3 | C2 | C1 | H28 | 60.0° | 60.1° |
| C3 | C2 | C1 | H30 | 60.0° | 179.9° |
| C3 | C2 | H32 | H31 | 118.0° | 120.0° |
| C3 | C9 | C10 | C11 | 177.2° | 180.0° |
| C9 | C3 | O4 | H26 | 121.8° | 120.0° |
| C9 | C3 | O4 | C5 | 61.7° | 150.0° |
| C9 | C3 | C2 | H32 | 128.8° | 65.0° |
| C9 | C3 | C2 | H31 | 10.1° | 55.0° |
| C3 | C9 | C10 | H39 | 2.8° | 0.3° |
| C9 | C10 | C11 | H39 | 180.0° | 179.7° |
| C10 | C9 | C3 | O4 | 134.3° | 24.5° |
| C10 | C9 | C3 | H26 | 11.8° | 144.5° |
| C9 | C10 | C11 | H40 | 177.2° | 179.8° |
| C3 | O4 | C5 | C6 | 152.7° | 90.0° |
| C3 | O4 | C5 | C7 | 86.1° | 150.0° |
| O4 | C3 | C2 | H32 | 6.3° | 55.0° |
| O4 | C3 | C2 | H31 | 112.4° | 175.0° |
| C3 | O4 | C5 | H27 | 32.7° | 30.0° |
| O4 | C5 | C6 | C7 | 117.7° | 120.0° |
| O4 | C5 | C6 | H27 | 120.5° | 120.0° |
| O4 | C5 | C7 | H27 | 119.2° | 120.0° |
| O4 | C5 | C7 | O8 | 50.0° | 65.0° |
| C5 | O4 | C3 | H26 | 60.1° | 30.0° |
| O4 | C5 | C6 | H35 | 180.0° | 60.0° |
| O4 | C5 | C6 | H34 | 60.0° | 180.0° |
| O4 | C5 | C6 | H33 | 60.0° | 60.0° |
| O4 | C5 | C7 | H37 | 169.9° | 174.9° |
| O4 | C5 | C7 | H36 | 70.0° | 55.0° |
| C6 | C5 | C7 | H27 | 121.6° | 120.0° |
| C6 | C5 | C7 | O8 | 69.2° | 55.0° |
| C5 | C6 | H35 | H34 | 120.0° | 120.0° |
| C5 | C6 | H35 | H33 | 120.0° | 120.0° |
| C5 | C6 | H34 | H33 | 120.0° | 120.0° |
| C6 | C5 | C7 | H37 | 50.8° | 65.0° |
| C6 | C5 | C7 | H36 | 170.8° | 175.0° |
| C5 | C7 | O8 | H37 | 120.0° | 120.0° |
| C5 | C7 | O8 | H36 | 120.0° | 120.0° |
| C7 | C5 | C6 | H35 | 62.3° | 180.0° |
| C7 | C5 | C6 | H34 | 57.7° | 60.0° |
| C7 | C5 | C6 | H33 | 177.7° | 60.0° |
| C5 | C7 | H37 | H36 | 120.1° | 120.0° |
| C5 | C7 | O8 | H38 | 180.0° | 180.0° |
| O8 | C7 | C5 | H27 | 169.2° | 175.0° |
| O8 | C7 | H37 | H36 | 120.1° | 120.0° |
| H29 | C1 | H28 | H30 | 120.0° | 120.1° |
| H29 | C1 | C2 | H32 | 59.3° | 60.0° |
| H29 | C1 | C2 | H31 | 59.3° | 179.9° |
| H28 | C1 | C2 | H32 | 60.7° | 180.0° |
| H28 | C1 | C2 | H31 | 179.3° | 60.0° |
| H30 | C1 | C2 | H32 | 179.4° | 60.1° |
| H30 | C1 | C2 | H31 | 60.7° | 59.9° |
| H32 | C2 | C3 | H26 | 111.6° | 175.0° |
| H31 | C2 | C3 | H26 | 129.7° | 65.0° |
| H27 | C5 | C6 | H35 | 59.5° | 60.0° |
| H27 | C5 | C6 | H34 | 179.4° | 60.0° |
| H27 | C5 | C6 | H33 | 60.5° | NaN° |
| H27 | C5 | C7 | H37 | 70.8° | 55.0° |
| H27 | C5 | C7 | H36 | 49.2° | 65.0° |
| H35 | C6 | H34 | H33 | 120.0° | 120.0° |
| H37 | C7 | O8 | H38 | 60.1° | 60.0° |
| H36 | C7 | O8 | H38 | 60.0° | 60.0° |
| H39 | C10 | C11 | H40 | 2.9° | 0.0° |
| H43 | C16 | N15 | H42 | 177.0° | 120.0° |
| H43 | C16 | C17 | H46 | 165.9° | 65.0° |
| H43 | C16 | C17 | H45 | 46.2° | 175.0° |
| H44 | C16 | N15 | H42 | 63.6° | 120.0° |
| H44 | C16 | C17 | H46 | 46.6° | 54.9° |
| H44 | C16 | C17 | H45 | 73.2° | 65.0° |
| H49 | C21 | C22 | H50 | 0.6° | 0.0° |
| H49 | C21 | C20 | H48 | 2.5° | 0.1° |
| H50 | C22 | C23 | H51 | 0.2° | 0.2° |
| H46 | C17 | O18 | H47 | 59.8° | 60.0° |
| H45 | C17 | O18 | H47 | 59.9° | 60.0° |
