YXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C25 | sing | 1.36Å | 1.36Å | |
| F29 | C24 | sing | 1.35Å | 1.35Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.48Å | 1.50Å | |
| O21 | C20 | doub | 1.22Å | 1.23Å | |
| C20 | N19 | sing | 1.35Å | 1.34Å | |
| N19 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C14 | sing | 1.53Å | 1.54Å | |
| O17 | C14 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C16 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O8 | sing | 1.43Å | 1.44Å | |
| O8 | C3 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | F7 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H33 | sing | 1.08Å | 1.08Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H45 | sing | 1.09Å | 1.10Å | |
| C18 | H46 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H42 | sing | 1.09Å | 1.10Å | |
| O17 | H44 | sing | 0.97Å | 0.95Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C1 | H30 | sing | 1.08Å | 1.08Å | |
| C2 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| N19 | H47 | sing | 0.97Å | 1.00Å | |
| C23 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| O28 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C25 | C24 | 122.1° | 119.9° |
| O28 | C25 | C26 | 120.4° | 119.9° |
| C25 | O28 | H51 | 109.5° | 114.1° |
| F29 | C24 | C25 | 118.0° | 120.0° |
| F29 | C24 | C23 | 118.5° | 120.0° |
| C24 | C25 | C26 | 117.5° | 120.2° |
| C25 | C24 | C23 | 123.4° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.1° |
| C25 | C26 | H49 | 119.7° | 120.0° |
| C24 | C23 | C22 | 118.9° | 119.9° |
| C24 | C23 | H48 | 120.5° | 120.0° |
| C26 | C27 | C22 | 120.7° | 120.0° |
| C27 | C26 | H49 | 119.7° | 119.9° |
| C26 | C27 | H50 | 119.7° | 120.0° |
| C23 | C22 | C27 | 118.9° | 119.8° |
| C23 | C22 | C20 | 115.0° | 120.1° |
| C22 | C23 | H48 | 120.6° | 120.1° |
| C27 | C22 | C20 | 126.1° | 120.1° |
| C22 | C27 | H50 | 119.6° | 120.0° |
| C22 | C20 | O21 | 119.9° | 119.9° |
| C22 | C20 | N19 | 118.2° | 120.0° |
| O21 | C20 | N19 | 121.9° | 120.0° |
| C20 | N19 | C18 | 122.5° | 120.0° |
| C20 | N19 | H47 | 118.7° | 120.0° |
| N19 | C18 | C14 | 115.6° | 109.5° |
| N19 | C18 | H45 | 107.9° | 109.5° |
| N19 | C18 | H46 | 107.9° | 109.4° |
| C18 | N19 | H47 | 118.8° | 120.0° |
| C18 | C14 | O17 | 106.6° | 109.5° |
| C18 | C14 | C15 | 115.9° | 109.5° |
| C18 | C14 | C13 | 111.0° | 109.4° |
| C14 | C18 | H45 | 107.9° | 109.5° |
| C14 | C18 | H46 | 107.9° | 109.4° |
| O17 | C14 | C15 | 108.7° | 109.5° |
| O17 | C14 | C13 | 105.3° | 109.4° |
| C14 | O17 | H44 | 109.5° | 114.0° |
| C15 | C14 | C13 | 108.7° | 109.5° |
| C14 | C15 | C16 | 112.8° | 109.4° |
| C14 | C15 | H41 | 108.6° | 109.5° |
| C14 | C15 | H40 | 108.6° | 109.4° |
| C14 | C13 | C12 | 112.9° | 109.5° |
| C14 | C13 | H39 | 108.6° | 109.5° |
| C14 | C13 | H38 | 108.6° | 109.5° |
| C15 | C16 | C10 | 111.7° | 109.5° |
| C15 | C16 | H43 | 108.9° | 109.5° |
| C15 | C16 | H42 | 108.9° | 109.4° |
| C16 | C15 | H41 | 108.6° | 109.5° |
| C16 | C15 | H40 | 108.6° | 109.5° |
| C13 | C12 | C10 | 113.5° | 109.4° |
| C12 | C13 | H39 | 108.6° | 109.5° |
| C12 | C13 | H38 | 108.6° | 109.4° |
| C13 | C12 | H36 | 108.5° | 109.5° |
| C13 | C12 | H37 | 108.5° | 109.5° |
| C16 | C10 | C12 | 110.7° | 109.5° |
| C16 | C10 | C9 | 109.9° | 109.5° |
| C10 | C16 | H43 | 108.9° | 109.5° |
| C10 | C16 | H42 | 108.9° | 109.5° |
| C16 | C10 | H11 | 108.7° | 109.5° |
| C12 | C10 | C9 | 109.8° | 109.5° |
| C12 | C10 | H11 | 108.6° | 109.5° |
| C10 | C12 | H36 | 108.5° | 109.5° |
| C10 | C12 | H37 | 108.5° | 109.5° |
| C10 | C9 | O8 | 108.0° | 109.5° |
| C10 | C9 | H35 | 109.8° | 109.4° |
| C10 | C9 | H34 | 109.8° | 109.4° |
| C9 | C10 | H11 | 108.9° | 109.5° |
| C9 | O8 | C3 | 120.7° | 117.0° |
| O8 | C9 | H35 | 109.8° | 109.5° |
| O8 | C9 | H34 | 109.8° | 109.5° |
| O8 | C3 | C2 | 126.9° | 120.1° |
| O8 | C3 | C4 | 114.2° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | C4 | 118.8° | 119.9° |
| C3 | C2 | H31 | 120.2° | 120.1° |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | H30 | 119.8° | 119.9° |
| C1 | C2 | H31 | 120.2° | 120.0° |
| C3 | C4 | F7 | 118.3° | 120.0° |
| C3 | C4 | C5 | 122.1° | 119.9° |
| C1 | C6 | C5 | 120.4° | 120.1° |
| C1 | C6 | H33 | 119.8° | 119.9° |
| C6 | C1 | H30 | 119.7° | 119.9° |
| F7 | C4 | C5 | 119.6° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | H32 | 120.7° | 120.0° |
| C5 | C6 | H33 | 119.8° | 120.0° |
| C6 | C5 | H32 | 120.7° | 119.9° |
| H35 | C9 | H34 | 109.5° | 109.5° |
| H39 | C13 | H38 | 109.5° | 109.4° |
| H45 | C18 | H46 | 109.5° | 109.5° |
| H43 | C16 | H42 | 109.4° | 109.5° |
| H36 | C12 | H37 | 109.4° | 109.5° |
| H41 | C15 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C25 | C24 | F29 | 3.5° | 0.2° |
| O28 | C25 | C24 | C26 | 179.8° | 179.9° |
| O28 | C25 | C24 | C23 | 178.5° | 179.5° |
| O28 | C25 | C26 | C27 | 179.3° | 179.9° |
| O28 | C25 | C26 | H49 | 0.7° | 0.4° |
| F29 | C24 | C25 | C23 | 178.0° | 179.3° |
| F29 | C24 | C25 | C26 | 176.6° | 179.7° |
| F29 | C24 | C23 | C22 | 176.6° | 180.0° |
| F29 | C24 | C23 | H48 | 3.4° | 0.5° |
| C24 | C25 | C26 | C27 | 0.5° | 0.1° |
| C25 | C24 | C23 | C22 | 1.3° | 0.8° |
| C24 | C25 | C26 | H49 | 179.5° | 179.7° |
| C25 | C24 | C23 | H48 | 178.7° | 179.8° |
| C24 | C25 | O28 | H51 | 180.0° | 90.0° |
| C26 | C25 | C24 | C23 | 1.3° | 0.4° |
| C25 | C26 | C27 | H49 | 180.0° | 179.6° |
| C25 | C26 | C27 | C22 | 0.3° | 0.4° |
| C25 | C26 | C27 | H50 | 179.7° | 179.7° |
| C26 | C25 | O28 | H51 | 0.2° | 89.9° |
| C24 | C23 | C22 | H48 | 180.0° | 179.4° |
| C24 | C23 | C22 | C27 | 0.5° | 0.5° |
| C24 | C23 | C22 | C20 | 178.2° | 179.5° |
| C26 | C27 | C22 | C23 | 0.3° | 0.1° |
| C26 | C27 | C22 | H50 | 180.0° | 179.9° |
| C26 | C27 | C22 | C20 | 178.8° | 179.9° |
| C23 | C22 | C27 | C20 | 178.5° | 180.0° |
| C23 | C22 | C20 | O21 | 19.4° | 0.0° |
| C23 | C22 | C20 | N19 | 159.0° | 180.0° |
| C23 | C22 | C27 | H50 | 179.7° | 180.0° |
| C27 | C22 | C20 | O21 | 159.2° | 180.0° |
| C27 | C22 | C20 | N19 | 22.4° | 0.0° |
| C22 | C27 | C26 | H49 | 179.8° | 179.9° |
| C27 | C22 | C23 | H48 | 179.5° | 180.0° |
| C22 | C20 | O21 | N19 | 178.4° | 179.9° |
| C22 | C20 | N19 | C18 | 171.7° | 180.0° |
| C22 | C20 | N19 | H47 | 8.3° | 0.1° |
| C20 | C22 | C23 | H48 | 1.8° | 0.1° |
| C20 | C22 | C27 | H50 | 1.2° | 0.0° |
| O21 | C20 | N19 | C18 | 6.7° | 0.1° |
| O21 | C20 | N19 | H47 | 173.3° | 180.0° |
| C20 | N19 | C18 | H47 | 180.0° | 179.9° |
| C20 | N19 | C18 | C14 | 166.4° | 180.0° |
| C20 | N19 | C18 | H45 | 45.5° | 59.9° |
| C20 | N19 | C18 | H46 | 72.7° | 60.1° |
| N19 | C18 | C14 | H45 | 120.9° | 120.1° |
| N19 | C18 | C14 | H46 | 120.9° | 119.9° |
| N19 | C18 | C14 | O17 | 71.7° | 64.9° |
| N19 | C18 | C14 | C15 | 49.5° | 175.0° |
| N19 | C18 | C14 | C13 | 174.1° | 55.0° |
| N19 | C18 | H45 | H46 | 117.2° | 120.0° |
| C18 | C14 | O17 | C15 | 125.7° | 120.0° |
| C18 | C14 | O17 | C13 | 118.0° | 120.0° |
| C18 | C14 | C15 | C13 | 125.8° | 120.0° |
| C18 | C14 | C15 | C16 | 69.0° | 60.0° |
| C18 | C14 | C13 | C12 | 74.5° | 60.0° |
| C18 | C14 | C13 | H39 | 46.0° | 179.9° |
| C18 | C14 | C13 | H38 | 165.0° | 60.0° |
| C14 | C18 | H45 | H46 | 117.2° | 120.0° |
| C18 | C14 | O17 | H44 | 180.0° | 60.0° |
| C18 | C14 | C15 | H41 | 170.5° | 60.0° |
| C18 | C14 | C15 | H40 | 51.5° | 180.0° |
| C14 | C18 | N19 | H47 | 13.6° | 0.1° |
| O17 | C14 | C15 | C13 | 114.1° | 120.0° |
| O17 | C14 | C15 | C16 | 170.9° | 180.0° |
| O17 | C14 | C13 | C12 | 170.4° | 180.0° |
| O17 | C14 | C13 | H39 | 69.1° | 60.0° |
| O17 | C14 | C13 | H38 | 49.9° | 60.0° |
| O17 | C14 | C18 | H45 | 167.4° | 175.0° |
| O17 | C14 | C18 | H46 | 49.2° | 55.0° |
| O17 | C14 | C15 | H41 | 50.5° | 60.0° |
| O17 | C14 | C15 | H40 | 68.5° | 60.0° |
| C14 | C15 | C16 | H41 | 120.5° | 120.0° |
| C14 | C15 | C16 | H40 | 120.5° | 120.0° |
| C15 | C14 | C13 | C12 | 54.1° | 60.0° |
| C14 | C15 | C16 | C10 | 57.4° | 60.0° |
| C15 | C14 | C13 | H39 | 174.6° | 60.0° |
| C15 | C14 | C13 | H38 | 66.4° | 180.0° |
| C15 | C14 | C18 | H45 | 71.4° | 55.0° |
| C15 | C14 | C18 | H46 | 170.4° | 65.0° |
| C14 | C15 | C16 | H43 | 177.7° | 60.0° |
| C14 | C15 | C16 | H42 | 63.0° | 180.0° |
| C15 | C14 | O17 | H44 | 54.3° | 180.0° |
| C14 | C15 | H41 | H40 | 118.5° | 119.9° |
| C13 | C14 | C15 | C16 | 56.9° | 60.0° |
| C14 | C13 | C12 | H39 | 120.5° | 120.0° |
| C14 | C13 | C12 | H38 | 120.5° | 120.0° |
| C14 | C13 | C12 | C10 | 52.8° | 60.0° |
| C14 | C13 | H39 | H38 | 118.5° | 120.0° |
| C13 | C14 | C18 | H45 | 53.3° | 65.0° |
| C13 | C14 | C18 | H46 | 64.9° | 175.0° |
| C13 | C14 | O17 | H44 | 62.0° | 60.0° |
| C14 | C13 | C12 | H36 | 67.8° | 60.0° |
| C14 | C13 | C12 | H37 | 173.4° | 180.0° |
| C13 | C14 | C15 | H41 | 63.6° | 180.0° |
| C13 | C14 | C15 | H40 | 177.4° | 60.0° |
| C15 | C16 | C10 | H43 | 120.4° | 120.0° |
| C15 | C16 | C10 | H42 | 120.4° | 120.0° |
| C15 | C16 | C10 | C12 | 52.2° | 60.0° |
| C15 | C16 | C10 | C9 | 173.7° | 180.0° |
| C15 | C16 | H43 | H42 | 119.0° | 120.0° |
| C15 | C16 | C10 | H11 | 67.1° | 60.0° |
| C16 | C15 | H41 | H40 | 118.5° | 120.1° |
| C13 | C12 | C10 | C16 | 50.5° | 60.0° |
| C13 | C12 | C10 | H36 | 120.6° | 120.0° |
| C13 | C12 | C10 | H37 | 120.6° | 120.0° |
| C13 | C12 | C10 | C9 | 172.1° | 180.0° |
| C12 | C13 | H39 | H38 | 118.4° | 120.0° |
| C13 | C12 | C10 | H11 | 68.9° | 60.0° |
| C13 | C12 | H36 | H37 | 118.2° | 120.1° |
| C16 | C10 | C12 | C9 | 121.6° | 120.0° |
| C16 | C10 | C12 | H11 | 119.3° | 120.0° |
| C16 | C10 | C9 | H11 | 119.1° | 120.0° |
| C16 | C10 | C9 | O8 | 169.7° | 175.0° |
| C16 | C10 | C9 | H35 | 49.9° | 65.0° |
| C16 | C10 | C9 | H34 | 70.5° | 55.0° |
| C10 | C16 | H43 | H42 | 118.9° | 120.0° |
| C16 | C10 | C12 | H36 | 70.1° | 60.0° |
| C16 | C10 | C12 | H37 | 171.1° | 180.0° |
| C10 | C16 | C15 | H41 | 63.1° | 180.0° |
| C10 | C16 | C15 | H40 | 177.9° | 60.0° |
| C12 | C10 | C9 | H11 | 118.9° | 120.0° |
| C12 | C10 | C9 | O8 | 68.2° | 65.0° |
| C12 | C10 | C9 | H35 | 172.0° | 55.0° |
| C12 | C10 | C9 | H34 | 51.6° | 175.0° |
| C10 | C12 | C13 | H39 | 173.3° | 60.0° |
| C10 | C12 | C13 | H38 | 67.7° | 180.0° |
| C12 | C10 | C16 | H43 | 172.6° | 60.0° |
| C12 | C10 | C16 | H42 | 68.2° | 180.0° |
| C10 | C12 | H36 | H37 | 118.2° | 120.0° |
| C10 | C9 | O8 | H35 | 119.8° | 120.0° |
| C10 | C9 | O8 | H34 | 119.7° | 120.0° |
| C10 | C9 | O8 | C3 | 165.2° | 180.0° |
| C10 | C9 | H35 | H34 | 120.6° | 119.9° |
| C9 | C10 | C16 | H43 | 65.9° | 60.0° |
| C9 | C10 | C16 | H42 | 53.4° | 60.0° |
| C9 | C10 | C12 | H36 | 51.5° | 60.0° |
| C9 | C10 | C12 | H37 | 67.3° | 60.0° |
| C9 | O8 | C3 | C2 | 3.9° | 0.1° |
| C9 | O8 | C3 | C4 | 173.7° | 180.0° |
| O8 | C9 | H35 | H34 | 120.7° | 120.1° |
| O8 | C9 | C10 | H11 | 50.7° | 55.0° |
| O8 | C3 | C2 | C4 | 177.5° | 179.9° |
| O8 | C3 | C2 | C1 | 176.8° | 180.0° |
| O8 | C3 | C4 | F7 | 3.3° | 0.1° |
| O8 | C3 | C4 | C5 | 176.9° | 179.8° |
| C3 | O8 | C9 | H35 | 75.0° | 60.0° |
| C3 | O8 | C9 | H34 | 45.5° | 60.1° |
| O8 | C3 | C2 | H31 | 3.2° | 0.1° |
| C3 | C2 | C1 | H31 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | F7 | 178.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C3 | C2 | C1 | H30 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | H30 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | H33 | 179.7° | 179.7° |
| C3 | C4 | F7 | C5 | 179.8° | 179.6° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C3 | C2 | H31 | 179.3° | 180.0° |
| C3 | C4 | C5 | H32 | 179.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H33 | 180.0° | 180.0° |
| C6 | C1 | C2 | H31 | 179.9° | 179.7° |
| C1 | C6 | C5 | H32 | 179.8° | 180.0° |
| F7 | C4 | C5 | C6 | 179.3° | 179.9° |
| F7 | C4 | C5 | H32 | 0.6° | 0.1° |
| C4 | C5 | C6 | H32 | 180.0° | 179.9° |
| C4 | C5 | C6 | H33 | 179.9° | 180.0° |
| C5 | C6 | C1 | H30 | 179.7° | 180.0° |
| H33 | C6 | C1 | H30 | 0.3° | 0.0° |
| H33 | C6 | C5 | H32 | 0.2° | 0.1° |
| H35 | C9 | C10 | H11 | 69.1° | 175.1° |
| H34 | C9 | C10 | H11 | 170.4° | 65.0° |
| H39 | C13 | C12 | H36 | 52.7° | 180.0° |
| H39 | C13 | C12 | H37 | 66.1° | 60.0° |
| H38 | C13 | C12 | H36 | 171.6° | 60.0° |
| H38 | C13 | C12 | H37 | 52.9° | 60.0° |
| H45 | C18 | N19 | H47 | 134.5° | 120.0° |
| H46 | C18 | N19 | H47 | 107.3° | 120.0° |
| H43 | C16 | C10 | H11 | 53.3° | 180.0° |
| H43 | C16 | C15 | H41 | 57.2° | 60.0° |
| H43 | C16 | C15 | H40 | 61.8° | 180.0° |
| H42 | C16 | C10 | H11 | 172.6° | 60.0° |
| H42 | C16 | C15 | H41 | 176.5° | 60.0° |
| H42 | C16 | C15 | H40 | 57.5° | 60.0° |
| H49 | C26 | C27 | H50 | 0.2° | 0.1° |
| H30 | C1 | C2 | H31 | 0.1° | 0.1° |
| H11 | C10 | C12 | H36 | 170.5° | 180.0° |
| H11 | C10 | C12 | H37 | 51.8° | 60.0° |
