SWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | O3 | doub | 1.21Å | 1.21Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | C12 | sing | 1.51Å | 1.57Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.48Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.06Å | |
| C8 | C9 | doub | 1.38Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.06Å | |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.06Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.06Å | |
| C11 | H11 | sing | 1.08Å | 1.06Å | |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C22 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.39Å | |
| C13 | C15 | sing | 1.47Å | 1.49Å | Aromatic |
| O14 | H14 | sing | 0.97Å | 0.96Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.49Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.06Å | |
| C17 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.06Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.06Å | |
| C19 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | O21 | sing | 1.35Å | 1.39Å | Aromatic |
| O21 | C22 | sing | 1.34Å | 1.39Å | Aromatic |
| C22 | O23 | doub | 1.22Å | 1.19Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.5° | 109.4° |
| C2 | C1 | H1C3 | 109.4° | 109.5° |
| C1 | C2 | O3 | 118.2° | 120.0° |
| C1 | C2 | C4 | 123.4° | 120.0° |
| H1C1 | C1 | H1C2 | 109.5° | 109.4° |
| H1C1 | C1 | H1C3 | 109.4° | 109.5° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| O3 | C2 | C4 | 118.5° | 120.0° |
| C2 | C4 | C5 | 114.9° | 109.5° |
| C2 | C4 | H4C1 | 108.1° | 109.5° |
| C2 | C4 | H4C2 | 106.3° | 109.4° |
| C5 | C4 | H4C1 | 108.1° | 109.5° |
| C5 | C4 | H4C2 | 106.3° | 109.5° |
| C4 | C5 | C6 | 115.7° | 109.5° |
| C4 | C5 | C12 | 117.2° | 109.5° |
| C4 | C5 | H5 | 96.7° | 109.5° |
| H4C1 | C4 | H4C2 | 113.3° | 109.4° |
| C6 | C5 | C12 | 99.9° | 109.5° |
| C6 | C5 | H5 | 115.0° | 109.4° |
| C5 | C6 | C7 | 121.8° | 120.0° |
| C5 | C6 | C11 | 119.3° | 120.0° |
| C12 | C5 | H5 | 113.4° | 109.5° |
| C5 | C12 | C13 | 117.3° | 120.1° |
| C5 | C12 | C22 | 124.4° | 120.2° |
| C7 | C6 | C11 | 118.9° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.1° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C6 | C11 | C10 | 120.5° | 120.0° |
| C6 | C11 | H11 | 119.7° | 120.0° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C13 | C12 | C22 | 118.3° | 119.7° |
| C12 | C13 | O14 | 119.7° | 121.0° |
| C12 | C13 | C15 | 119.6° | 118.0° |
| C12 | C22 | O21 | 122.6° | 121.9° |
| C12 | C22 | O23 | 119.7° | 119.0° |
| O14 | C13 | C15 | 120.7° | 121.0° |
| C13 | O14 | H14 | 120.0° | 106.8° |
| C13 | C15 | C16 | 120.4° | 121.1° |
| C13 | C15 | C20 | 119.0° | 118.9° |
| C16 | C15 | C20 | 120.6° | 120.0° |
| C15 | C16 | C17 | 118.4° | 119.6° |
| C15 | C16 | H16 | 120.8° | 120.1° |
| C15 | C20 | C19 | 119.4° | 119.5° |
| C15 | C20 | O21 | 119.1° | 119.8° |
| C17 | C16 | H16 | 120.8° | 120.3° |
| C16 | C17 | C18 | 122.5° | 120.4° |
| C16 | C17 | H17 | 118.7° | 119.8° |
| C18 | C17 | H17 | 118.8° | 119.8° |
| C17 | C18 | C19 | 120.2° | 120.6° |
| C17 | C18 | H18 | 119.9° | 119.7° |
| C19 | C18 | H18 | 119.9° | 119.7° |
| C18 | C19 | C20 | 119.0° | 119.9° |
| C18 | C19 | H19 | 120.5° | 120.0° |
| C20 | C19 | H19 | 120.5° | 120.1° |
| C19 | C20 | O21 | 121.6° | 120.7° |
| C20 | O21 | C22 | 121.4° | 121.7° |
| O21 | C22 | O23 | 117.6° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 119.9° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.1° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | C2 | O3 | C4 | 179.4° | 179.9° |
| C1 | C2 | C4 | C5 | 16.8° | 180.0° |
| C1 | C2 | C4 | H4C1 | 104.0° | 59.9° |
| C1 | C2 | C4 | H4C2 | 134.0° | 60.1° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | O3 | 145.9° | 0.1° |
| H1C1 | C1 | C2 | C4 | 33.5° | 180.0° |
| H1C2 | C1 | C2 | O3 | 94.1° | 120.1° |
| H1C2 | C1 | C2 | C4 | 86.5° | 60.1° |
| H1C3 | C1 | C2 | O3 | 25.9° | 120.0° |
| H1C3 | C1 | C2 | C4 | 153.5° | 59.9° |
| O3 | C2 | C4 | C5 | 163.9° | 0.1° |
| O3 | C2 | C4 | H4C1 | 75.4° | 120.0° |
| O3 | C2 | C4 | H4C2 | 46.6° | 120.1° |
| C2 | C4 | C5 | H4C1 | 120.8° | 120.1° |
| C2 | C4 | C5 | H4C2 | 117.3° | 119.9° |
| C2 | C4 | H4C1 | H4C2 | 117.6° | 119.9° |
| C2 | C4 | C5 | C6 | 163.0° | 60.0° |
| C2 | C4 | C5 | C12 | 79.5° | 180.0° |
| C2 | C4 | C5 | H5 | 41.1° | 59.9° |
| C5 | C4 | H4C1 | H4C2 | 117.5° | 120.0° |
| C4 | C5 | C6 | C12 | 126.8° | 120.0° |
| C4 | C5 | C6 | H5 | 111.5° | 120.0° |
| C4 | C5 | C12 | H5 | 111.4° | 120.1° |
| C4 | C5 | C6 | C7 | 30.2° | 125.0° |
| C4 | C5 | C6 | C11 | 150.7° | 54.8° |
| C4 | C5 | C12 | C13 | 138.9° | 5.7° |
| C4 | C5 | C12 | C22 | 41.4° | 174.0° |
| H4C1 | C4 | C5 | C6 | 42.2° | 60.0° |
| H4C1 | C4 | C5 | C12 | 159.7° | 60.0° |
| H4C1 | C4 | C5 | H5 | 79.7° | 180.0° |
| H4C2 | C4 | C5 | C6 | 79.8° | 180.0° |
| H4C2 | C4 | C5 | C12 | 37.8° | 60.0° |
| H4C2 | C4 | C5 | H5 | 158.4° | 60.0° |
| C6 | C5 | C12 | H5 | 122.8° | 119.9° |
| C5 | C6 | C7 | C11 | 179.2° | 179.7° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C5 | C6 | C7 | H7 | 1.0° | 0.0° |
| C5 | C6 | C11 | C10 | 179.0° | 179.8° |
| C5 | C6 | C11 | H11 | 1.0° | 0.2° |
| C6 | C5 | C12 | C13 | 95.3° | 114.3° |
| C6 | C5 | C12 | C22 | 84.4° | 66.0° |
| C12 | C5 | C6 | C7 | 96.7° | 115.0° |
| C12 | C5 | C6 | C11 | 82.5° | 65.2° |
| C5 | C12 | C13 | C22 | 179.7° | 179.7° |
| C5 | C12 | C13 | O14 | 0.2° | 0.0° |
| C5 | C12 | C13 | C15 | 178.7° | 180.0° |
| C5 | C12 | C22 | O21 | 179.4° | 179.7° |
| C5 | C12 | C22 | O23 | 0.3° | 0.4° |
| H5 | C5 | C6 | C7 | 141.7° | 4.9° |
| H5 | C5 | C6 | C11 | 39.2° | 174.8° |
| H5 | C5 | C12 | C13 | 27.5° | 125.7° |
| H5 | C5 | C12 | C22 | 152.8° | 53.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C6 | C11 | C10 | 0.2° | 0.5° |
| C7 | C6 | C11 | H11 | 179.8° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.3° |
| C11 | C6 | C7 | H7 | 179.8° | 179.8° |
| C6 | C11 | C10 | C9 | 0.0° | 0.4° |
| C6 | C11 | C10 | H11 | 180.0° | 179.5° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| H9 | C9 | C10 | C11 | 179.9° | 179.8° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.0° | 0.2° |
| C12 | C13 | O14 | C15 | 179.0° | 180.0° |
| C12 | C13 | O14 | H14 | 0.0° | 179.9° |
| C12 | C13 | C15 | C16 | 179.2° | 180.0° |
| C12 | C13 | C15 | C20 | 0.7° | 0.1° |
| C13 | C12 | C22 | O21 | 0.3° | 0.6° |
| C13 | C12 | C22 | O23 | 180.0° | 180.0° |
| C22 | C12 | C13 | O14 | 179.9° | 179.7° |
| C22 | C12 | C13 | C15 | 1.0° | 0.3° |
| C12 | C22 | O21 | C20 | 0.7° | 0.6° |
| C12 | C22 | O21 | O23 | 179.7° | 179.4° |
| O14 | C13 | C15 | C16 | 0.2° | 0.0° |
| O14 | C13 | C15 | C20 | 179.6° | 180.0° |
| C15 | C13 | O14 | H14 | 179.0° | 0.0° |
| C13 | C15 | C16 | C20 | 179.9° | 179.9° |
| C13 | C15 | C16 | C17 | 179.3° | 179.9° |
| C13 | C15 | C16 | H16 | 0.7° | 0.0° |
| C13 | C15 | C20 | C19 | 179.4° | 180.0° |
| C13 | C15 | C20 | O21 | 0.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.0° |
| C16 | C15 | C20 | O21 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.6° | 0.0° |
| C20 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.1° |
| C15 | C20 | C19 | O21 | 179.7° | 180.0° |
| C15 | C20 | C19 | H19 | 179.9° | 179.9° |
| C15 | C20 | O21 | C22 | 1.0° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 179.9° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.9° | 179.9° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | O21 | C22 | 178.7° | 179.7° |
| H19 | C19 | C20 | O21 | 0.2° | 0.0° |
| C20 | O21 | C22 | O23 | 179.0° | 180.0° |
