AFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.27Å | |
| O2 | C4 | sing | 1.36Å | 1.27Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.49Å | 1.57Å | |
| C1 | C9 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.48Å | 1.45Å | |
| C2 | C16 | doub | 1.35Å | 1.51Å | |
| C3 | C4 | doub | 1.36Å | 1.46Å | |
| C3 | O6 | sing | 1.36Å | 1.43Å | |
| C4 | C10 | sing | 1.46Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | HA | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.41Å | 1.47Å | Aromatic |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.51Å | 1.59Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C17 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.51Å | 1.61Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| CL | C20 | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.47Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.7° | 122.2° |
| O1 | C1 | C9 | 121.1° | 122.2° |
| C4 | O2 | H2 | 121.9° | 106.8° |
| O2 | C4 | C3 | 121.9° | 119.4° |
| O2 | C4 | C10 | 119.2° | 119.4° |
| C2 | C1 | C9 | 117.2° | 115.6° |
| C1 | C2 | C3 | 119.3° | 116.4° |
| C1 | C2 | C16 | 119.9° | 121.9° |
| C1 | C9 | C8 | 119.7° | 121.3° |
| C1 | C9 | C10 | 121.5° | 118.4° |
| C3 | C2 | C16 | 120.4° | 121.8° |
| C2 | C3 | C4 | 122.9° | 119.3° |
| C2 | C3 | O6 | 119.8° | 120.4° |
| C2 | C16 | C11 | 123.6° | 120.9° |
| C2 | C16 | C15 | 121.7° | 120.8° |
| C4 | C3 | O6 | 117.3° | 120.4° |
| C3 | C4 | C10 | 118.8° | 121.3° |
| C3 | O6 | H6 | 117.3° | 106.8° |
| C4 | C10 | C5 | 120.2° | 120.6° |
| C4 | C10 | C9 | 120.3° | 120.4° |
| C6 | C5 | C10 | 119.9° | 119.8° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.9° |
| C5 | C6 | HA | 119.8° | 119.6° |
| C10 | C5 | H5 | 120.0° | 120.1° |
| C5 | C10 | C9 | 119.5° | 119.0° |
| C7 | C6 | HA | 119.8° | 119.5° |
| C6 | C7 | C8 | 120.8° | 120.4° |
| C6 | C7 | H7 | 119.6° | 119.7° |
| C8 | C7 | H7 | 119.6° | 119.8° |
| C7 | C8 | C9 | 120.6° | 119.6° |
| C7 | C8 | H8 | 119.7° | 120.2° |
| C9 | C8 | H8 | 119.7° | 120.2° |
| C8 | C9 | C10 | 118.8° | 120.2° |
| C12 | C11 | C16 | 112.9° | 108.6° |
| C12 | C11 | H111 | 110.9° | 109.7° |
| C12 | C11 | H112 | 111.0° | 109.7° |
| C11 | C12 | C13 | 107.9° | 109.4° |
| C11 | C12 | H121 | 112.8° | 109.5° |
| C11 | C12 | H122 | 112.8° | 109.5° |
| C16 | C11 | H111 | 111.0° | 109.6° |
| C16 | C11 | H112 | 110.9° | 109.6° |
| C11 | C16 | C15 | 114.7° | 118.3° |
| H111 | C11 | H112 | 99.4° | 109.8° |
| C13 | C12 | H121 | 112.8° | 109.5° |
| C13 | C12 | H122 | 112.8° | 109.5° |
| C12 | C13 | C14 | 106.1° | 109.8° |
| C12 | C13 | C17 | 113.5° | 109.5° |
| C12 | C13 | H13 | 106.3° | 109.4° |
| H121 | C12 | H122 | 97.6° | 109.5° |
| C14 | C13 | C17 | 117.4° | 109.4° |
| C14 | C13 | H13 | 106.4° | 109.4° |
| C13 | C14 | C15 | 109.9° | 109.6° |
| C13 | C14 | H141 | 112.1° | 109.5° |
| C13 | C14 | H142 | 112.1° | 109.5° |
| C17 | C13 | H13 | 106.4° | 109.4° |
| C13 | C17 | C18 | 120.0° | 120.0° |
| C13 | C17 | C22 | 121.6° | 120.0° |
| C15 | C14 | H141 | 112.1° | 109.3° |
| C15 | C14 | H142 | 112.0° | 109.5° |
| C14 | C15 | C16 | 114.8° | 108.7° |
| C14 | C15 | H151 | 110.3° | 109.7° |
| C14 | C15 | H152 | 110.3° | 109.7° |
| H141 | C14 | H142 | 98.3° | 109.4° |
| C16 | C15 | H151 | 110.3° | 109.3° |
| C16 | C15 | H152 | 110.3° | 109.7° |
| H151 | C15 | H152 | 100.0° | 109.7° |
| CL | C20 | C19 | 117.4° | 120.0° |
| CL | C20 | C21 | 119.0° | 120.0° |
| C18 | C17 | C22 | 118.4° | 120.0° |
| C17 | C18 | C19 | 122.5° | 120.0° |
| C17 | C18 | H18 | 118.8° | 120.0° |
| C17 | C22 | C21 | 121.7° | 120.1° |
| C17 | C22 | H22 | 119.1° | 120.0° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | C20 | 116.8° | 120.0° |
| C18 | C19 | H19 | 121.6° | 120.0° |
| C20 | C19 | H19 | 121.6° | 120.0° |
| C19 | C20 | C21 | 123.6° | 120.0° |
| C20 | C21 | C22 | 117.1° | 119.9° |
| C20 | C21 | H21 | 121.5° | 120.1° |
| C22 | C21 | H21 | 121.4° | 120.0° |
| C21 | C22 | H22 | 119.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C9 | 179.5° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 145.2° |
| O1 | C1 | C2 | C16 | 7.7° | 34.7° |
| O1 | C1 | C9 | C8 | 0.2° | 22.9° |
| O1 | C1 | C9 | C10 | 180.0° | 156.8° |
| O2 | C4 | C3 | C2 | 179.7° | 179.9° |
| O2 | C4 | C3 | C10 | 179.7° | 179.7° |
| O2 | C4 | C3 | O6 | 0.1° | 0.0° |
| O2 | C4 | C10 | C5 | 0.1° | 13.0° |
| O2 | C4 | C10 | C9 | 180.0° | 167.7° |
| H2 | O2 | C4 | C3 | 180.0° | 95.0° |
| H2 | O2 | C4 | C10 | 0.3° | 84.7° |
| C1 | C2 | C3 | C16 | 172.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 23.8° |
| C1 | C2 | C3 | O6 | 179.9° | 156.3° |
| C2 | C1 | C9 | C8 | 179.3° | 157.1° |
| C2 | C1 | C9 | C10 | 0.5° | 23.2° |
| C1 | C2 | C16 | C11 | 60.5° | 173.4° |
| C1 | C2 | C16 | C15 | 122.9° | 6.3° |
| C9 | C1 | C2 | C3 | 0.7° | 34.7° |
| C9 | C1 | C2 | C16 | 171.7° | 145.3° |
| C1 | C9 | C10 | C4 | 0.0° | 0.3° |
| C1 | C9 | C10 | C5 | 179.9° | 179.5° |
| C1 | C9 | C8 | C7 | 179.9° | 179.9° |
| C1 | C9 | C8 | C10 | 179.8° | 179.7° |
| C1 | C9 | C8 | H8 | 0.1° | 0.1° |
| C2 | C3 | C4 | O6 | 179.7° | 179.9° |
| C2 | C3 | C4 | C10 | 0.0° | 0.5° |
| C2 | C3 | O6 | H6 | 0.3° | 174.9° |
| C3 | C2 | C16 | C11 | 111.9° | 6.7° |
| C3 | C2 | C16 | C15 | 64.7° | 173.6° |
| C16 | C2 | C3 | C4 | 172.0° | 156.2° |
| C16 | C2 | C3 | O6 | 7.7° | 23.7° |
| C2 | C16 | C11 | C12 | 145.8° | 128.6° |
| C2 | C16 | C11 | C15 | 176.8° | 179.7° |
| C2 | C16 | C11 | H111 | 20.5° | 8.8° |
| C2 | C16 | C11 | H112 | 88.9° | 111.6° |
| C2 | C16 | C15 | C14 | 151.5° | 128.7° |
| C2 | C16 | C15 | H151 | 83.3° | 111.6° |
| C2 | C16 | C15 | H152 | 26.2° | 8.8° |
| C3 | C4 | C10 | C5 | 179.6° | 167.3° |
| C3 | C4 | C10 | C9 | 0.3° | 11.9° |
| C4 | C3 | O6 | H6 | 180.0° | 5.2° |
| O6 | C3 | C4 | C10 | 179.7° | 179.6° |
| C4 | C10 | C5 | C6 | 179.8° | 179.9° |
| C4 | C10 | C5 | C9 | 179.9° | 179.3° |
| C4 | C10 | C5 | H5 | 0.2° | 0.3° |
| C4 | C10 | C9 | C8 | 179.8° | 180.0° |
| C6 | C5 | C10 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | HA | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 0.1° | 0.6° |
| C10 | C5 | C6 | C7 | 0.0° | 0.2° |
| C10 | C5 | C6 | HA | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 0.1° | 0.7° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | HA | 0.0° | 0.0° |
| H5 | C5 | C10 | C9 | 179.9° | 179.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| HA | C6 | C7 | C8 | 180.0° | 179.8° |
| HA | C6 | C7 | H7 | 0.0° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | C10 | 179.9° | 179.6° |
| C12 | C11 | C16 | H111 | 125.3° | 119.8° |
| C12 | C11 | C16 | H112 | 125.3° | 119.8° |
| C12 | C11 | H111 | H112 | 116.8° | 120.6° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.7° | 120.0° |
| C11 | C12 | C13 | C14 | 73.0° | 63.6° |
| C11 | C12 | C13 | C17 | 156.6° | 176.3° |
| C11 | C12 | C13 | H13 | 40.0° | 56.5° |
| C12 | C11 | C16 | C15 | 37.3° | 51.1° |
| C16 | C11 | H111 | H112 | 116.8° | 120.4° |
| C16 | C11 | C12 | C13 | 58.1° | 54.6° |
| C16 | C11 | C12 | H121 | 67.2° | 65.3° |
| C16 | C11 | C12 | H122 | 176.7° | 174.6° |
| C11 | C16 | C15 | C14 | 31.6° | 51.0° |
| C11 | C16 | C15 | H151 | 93.6° | 68.7° |
| C11 | C16 | C15 | H152 | 156.9° | 170.9° |
| H111 | C11 | C12 | C13 | 176.7° | 174.3° |
| H111 | C11 | C12 | H121 | 58.1° | 54.3° |
| H111 | C11 | C12 | H122 | 51.4° | 65.7° |
| H111 | C11 | C16 | C15 | 162.6° | 170.9° |
| H112 | C11 | C12 | C13 | 67.2° | 65.1° |
| H112 | C11 | C12 | H121 | 167.5° | 175.0° |
| H112 | C11 | C12 | H122 | 58.1° | 54.9° |
| H112 | C11 | C16 | C15 | 87.9° | 68.7° |
| C13 | C12 | H121 | H122 | 118.7° | 120.0° |
| C12 | C13 | C14 | C17 | 128.2° | 120.2° |
| C12 | C13 | C14 | H13 | 112.9° | 120.1° |
| C12 | C13 | C17 | H13 | 116.6° | 119.9° |
| C12 | C13 | C14 | C15 | 66.6° | 63.4° |
| C12 | C13 | C14 | H141 | 58.6° | 56.4° |
| C12 | C13 | C14 | H142 | 168.1° | 176.4° |
| C12 | C13 | C17 | C18 | 121.2° | 120.0° |
| C12 | C13 | C17 | C22 | 58.4° | 60.2° |
| H121 | C12 | C13 | C14 | 52.3° | 56.4° |
| H121 | C12 | C13 | C17 | 78.1° | 63.7° |
| H121 | C12 | C13 | H13 | 165.3° | 176.5° |
| H122 | C12 | C13 | C14 | 161.8° | 176.4° |
| H122 | C12 | C13 | C17 | 31.3° | 56.3° |
| H122 | C12 | C13 | H13 | 85.2° | 63.5° |
| C14 | C13 | C17 | H13 | 118.9° | 119.7° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.1° |
| C13 | C14 | H141 | H142 | 118.0° | 120.0° |
| C13 | C14 | C15 | C16 | 46.4° | 54.4° |
| C13 | C14 | C15 | H151 | 78.9° | 65.1° |
| C13 | C14 | C15 | H152 | 171.6° | 174.3° |
| C14 | C13 | C17 | C18 | 114.3° | 119.7° |
| C14 | C13 | C17 | C22 | 66.1° | 60.2° |
| C17 | C13 | C14 | C15 | 165.2° | 176.4° |
| C17 | C13 | C14 | H141 | 69.6° | 63.7° |
| C17 | C13 | C14 | H142 | 39.9° | 56.3° |
| C13 | C17 | C18 | C22 | 179.6° | 179.8° |
| C13 | C17 | C18 | C19 | 179.6° | 179.9° |
| C13 | C17 | C18 | H18 | 0.4° | 0.1° |
| C13 | C17 | C22 | C21 | 179.6° | 179.7° |
| C13 | C17 | C22 | H22 | 0.3° | 0.1° |
| H13 | C13 | C14 | C15 | 46.3° | 56.7° |
| H13 | C13 | C14 | H141 | 171.6° | 176.5° |
| H13 | C13 | C14 | H142 | 79.0° | 63.5° |
| H13 | C13 | C17 | C18 | 4.6° | 0.1° |
| H13 | C13 | C17 | C22 | 175.0° | 179.9° |
| C15 | C14 | H141 | H142 | 118.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 119.7° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 116.1° | 120.5° |
| H141 | C14 | C15 | C16 | 78.9° | 65.6° |
| H141 | C14 | C15 | H151 | 155.8° | 174.9° |
| H141 | C14 | C15 | H152 | 46.3° | 54.4° |
| H142 | C14 | C15 | C16 | 171.6° | 174.5° |
| H142 | C14 | C15 | H151 | 46.3° | 55.0° |
| H142 | C14 | C15 | H152 | 63.1° | 65.6° |
| C16 | C15 | H151 | H152 | 116.1° | 120.4° |
| CL | C20 | C19 | C18 | 179.8° | 179.9° |
| CL | C20 | C19 | C21 | 179.9° | 180.0° |
| CL | C20 | C19 | H19 | 0.2° | 0.0° |
| CL | C20 | C21 | C22 | 179.7° | 179.7° |
| CL | C20 | C21 | H21 | 0.3° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.4° |
| C18 | C17 | C22 | H22 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.2° |
| C22 | C17 | C18 | H18 | 180.0° | 179.8° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.6° |
| C17 | C22 | C21 | H21 | 179.9° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.2° |
