A1I5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.53Å | 1.62Å | |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | O24 | doub | 1.21Å | 1.21Å | |
| C21 | N20 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N20 | C19 | sing | 1.47Å | 1.47Å | |
| N20 | C2 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N4 | sing | 1.47Å | 1.47Å | |
| F13 | C11 | sing | 1.40Å | 1.33Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | O17 | doub | 1.21Å | 1.21Å | |
| C7 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | F12 | sing | 1.40Å | 1.34Å | |
| C11 | F14 | sing | 1.40Å | 1.32Å | |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 110.6° | 109.5° |
| C23 | C22 | H5 | 109.2° | 109.4° |
| C23 | C22 | H6 | 109.2° | 109.5° |
| C22 | C23 | H19 | 109.5° | 109.4° |
| C22 | C23 | H20 | 109.5° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.4° |
| C22 | C21 | O24 | 120.4° | 120.0° |
| C22 | C21 | N20 | 118.2° | 120.0° |
| C21 | C22 | H5 | 109.2° | 109.5° |
| C21 | C22 | H6 | 109.2° | 109.5° |
| O24 | C21 | N20 | 120.3° | 120.0° |
| C21 | N20 | C19 | 128.0° | 120.6° |
| C21 | N20 | C2 | 116.7° | 120.6° |
| C1 | C2 | N20 | 111.4° | 109.6° |
| C1 | C2 | C3 | 113.1° | 109.6° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 107.5° | 109.6° |
| C19 | N20 | C2 | 115.2° | 118.8° |
| N20 | C19 | C18 | 109.9° | 108.6° |
| N20 | C19 | H17 | 109.3° | 109.6° |
| N20 | C19 | H18 | 109.3° | 109.8° |
| N20 | C2 | C3 | 109.0° | 108.6° |
| N20 | C2 | H10 | 108.1° | 109.8° |
| C19 | C18 | N4 | 109.2° | 108.6° |
| C19 | C18 | H15 | 109.5° | 109.6° |
| C19 | C18 | H16 | 109.6° | 109.7° |
| C18 | C19 | H17 | 109.4° | 109.6° |
| C18 | C19 | H18 | 109.4° | 109.7° |
| C2 | C3 | N4 | 109.9° | 108.6° |
| C3 | C2 | H10 | 107.6° | 109.6° |
| C2 | C3 | H11 | 109.3° | 109.6° |
| C2 | C3 | H12 | 109.4° | 109.6° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C9 | C8 | H3 | 119.7° | 120.0° |
| C8 | C9 | H13 | 119.7° | 120.0° |
| C8 | C7 | C6 | 121.1° | 120.0° |
| C8 | C7 | C16 | 118.4° | 120.0° |
| C7 | C8 | H3 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | C15 | 118.6° | 120.0° |
| C10 | C9 | H13 | 119.7° | 120.0° |
| C18 | N4 | C3 | 110.4° | 118.8° |
| C18 | N4 | C5 | 123.7° | 120.6° |
| N4 | C18 | H15 | 109.5° | 109.6° |
| N4 | C18 | H16 | 109.5° | 109.6° |
| F13 | C11 | C10 | 111.1° | 109.5° |
| F13 | C11 | F12 | 108.9° | 109.5° |
| F13 | C11 | F14 | 107.7° | 109.4° |
| C3 | N4 | C5 | 123.1° | 120.6° |
| N4 | C3 | H11 | 109.3° | 109.6° |
| N4 | C3 | H12 | 109.4° | 109.6° |
| N4 | C5 | C6 | 116.8° | 120.0° |
| N4 | C5 | O17 | 122.3° | 120.0° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C6 | C5 | O17 | 120.7° | 120.0° |
| C5 | C6 | H1 | 108.8° | 109.5° |
| C5 | C6 | H2 | 108.8° | 109.5° |
| C6 | C7 | C16 | 120.5° | 120.0° |
| C7 | C6 | H1 | 108.9° | 109.4° |
| C7 | C6 | H2 | 108.8° | 109.5° |
| C7 | C16 | C15 | 121.1° | 120.0° |
| C7 | C16 | H14 | 119.4° | 120.0° |
| C11 | C10 | C15 | 120.5° | 120.0° |
| C10 | C11 | F12 | 112.8° | 109.4° |
| C10 | C11 | F14 | 112.6° | 109.4° |
| C10 | C15 | C16 | 120.7° | 120.0° |
| C10 | C15 | H4 | 119.6° | 120.0° |
| F12 | C11 | F14 | 103.3° | 109.5° |
| C16 | C15 | H4 | 119.6° | 120.0° |
| C15 | C16 | H14 | 119.5° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.8° |
| H15 | C18 | H16 | 109.5° | 109.6° |
| H17 | C19 | H18 | 109.5° | 109.6° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H5 | 120.2° | 120.0° |
| C23 | C22 | C21 | H6 | 120.2° | 120.0° |
| C23 | C22 | C21 | O24 | 40.1° | 0.0° |
| C23 | C22 | C21 | N20 | 128.6° | 180.0° |
| C23 | C22 | H5 | H6 | 119.5° | 120.0° |
| C22 | C23 | H19 | H20 | 120.0° | 120.0° |
| C22 | C23 | H19 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C22 | C21 | O24 | N20 | 168.5° | 180.0° |
| C22 | C21 | N20 | C19 | 23.5° | 5.6° |
| C22 | C21 | N20 | C2 | 159.9° | 174.4° |
| C21 | C22 | H5 | H6 | 119.5° | 120.0° |
| C21 | C22 | C23 | H19 | 180.0° | 60.0° |
| C21 | C22 | C23 | H20 | 60.0° | 60.0° |
| C21 | C22 | C23 | H21 | 60.0° | 180.0° |
| O24 | C21 | N20 | C19 | 167.7° | 174.4° |
| O24 | C21 | N20 | C2 | 8.8° | 5.6° |
| O24 | C21 | C22 | H5 | 80.0° | 120.0° |
| O24 | C21 | C22 | H6 | 160.3° | 120.0° |
| C21 | N20 | C2 | C1 | 109.5° | 5.1° |
| C21 | N20 | C19 | C2 | 176.6° | 180.0° |
| C21 | N20 | C19 | C18 | 123.7° | 124.8° |
| C21 | N20 | C2 | C3 | 125.1° | 124.8° |
| N20 | C21 | C22 | H5 | 111.2° | 60.0° |
| N20 | C21 | C22 | H6 | 8.4° | 60.0° |
| C21 | N20 | C2 | H10 | 8.4° | 115.4° |
| C21 | N20 | C19 | H17 | 3.6° | 5.1° |
| C21 | N20 | C19 | H18 | 116.2° | 115.3° |
| C1 | C2 | N20 | C19 | 73.5° | 174.9° |
| C1 | C2 | N20 | C3 | 125.4° | 119.7° |
| C1 | C2 | N20 | H10 | 117.9° | 120.5° |
| C1 | C2 | C3 | H10 | 118.6° | 120.3° |
| C1 | C2 | C3 | N4 | 69.4° | 169.2° |
| C2 | C1 | H7 | H8 | 120.0° | 119.9° |
| C2 | C1 | H7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 50.7° | 49.4° |
| C1 | C2 | C3 | H12 | 170.5° | 71.1° |
| N20 | C19 | C18 | H17 | 120.1° | 119.7° |
| N20 | C19 | C18 | H18 | 120.1° | 120.0° |
| C19 | N20 | C2 | C3 | 51.9° | 55.3° |
| N20 | C19 | C18 | N4 | 56.1° | 49.5° |
| C19 | N20 | C2 | H10 | 168.6° | 64.6° |
| N20 | C19 | C18 | H15 | 63.9° | 70.3° |
| N20 | C19 | C18 | H16 | 176.0° | 169.3° |
| N20 | C19 | H17 | H18 | 119.8° | 120.5° |
| C2 | N20 | C19 | C18 | 52.9° | 55.3° |
| N20 | C2 | C3 | H10 | 117.0° | 120.0° |
| N20 | C2 | C3 | N4 | 55.1° | 49.5° |
| N20 | C2 | C1 | H7 | 180.0° | 53.9° |
| N20 | C2 | C1 | H8 | 60.0° | 66.0° |
| N20 | C2 | C1 | H9 | 60.0° | 174.0° |
| N20 | C2 | C3 | H11 | 175.1° | 70.3° |
| N20 | C2 | C3 | H12 | 65.0° | 169.2° |
| C2 | N20 | C19 | H17 | 172.9° | 175.0° |
| C2 | N20 | C19 | H18 | 67.2° | 64.6° |
| C19 | C18 | N4 | H15 | 120.0° | 119.8° |
| C19 | C18 | N4 | H16 | 120.0° | 119.9° |
| C19 | C18 | N4 | C3 | 62.6° | 55.3° |
| C19 | C18 | N4 | C5 | 98.8° | 124.8° |
| C19 | C18 | H15 | H16 | 120.2° | 120.5° |
| C18 | C19 | H17 | H18 | 119.8° | 120.4° |
| C2 | C3 | N4 | C18 | 62.5° | 55.3° |
| C2 | C3 | N4 | H11 | 120.0° | 119.8° |
| C2 | C3 | N4 | H12 | 120.1° | 119.7° |
| C2 | C3 | N4 | C5 | 99.1° | 124.8° |
| C3 | C2 | C1 | H7 | 56.9° | 65.2° |
| C3 | C2 | C1 | H8 | 63.1° | 174.8° |
| C3 | C2 | C1 | H9 | 176.9° | 54.9° |
| C2 | C3 | H11 | H12 | 119.8° | 120.4° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C16 | 0.0° | 0.2° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C10 | C15 | 0.1° | 0.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C5 | 86.5° | 89.7° |
| C8 | C7 | C6 | C16 | 180.0° | 179.8° |
| C8 | C7 | C16 | C15 | 0.1° | 0.2° |
| C8 | C7 | C6 | H1 | 153.1° | 150.3° |
| C8 | C7 | C6 | H2 | 33.8° | 30.3° |
| C7 | C8 | C9 | H13 | 179.9° | 179.9° |
| C8 | C7 | C16 | H14 | 179.9° | 179.7° |
| C9 | C10 | C11 | F13 | 2.0° | 29.8° |
| C9 | C10 | C11 | C15 | 179.4° | 179.7° |
| C9 | C10 | C11 | F12 | 120.7° | 90.2° |
| C9 | C10 | C11 | F14 | 122.9° | 149.7° |
| C9 | C10 | C15 | C16 | 0.0° | 0.3° |
| C10 | C9 | C8 | H3 | 179.9° | 180.0° |
| C9 | C10 | C15 | H4 | 180.0° | 179.8° |
| C18 | N4 | C3 | C5 | 161.6° | 180.0° |
| C18 | N4 | C5 | C6 | 13.4° | 0.3° |
| C18 | N4 | C5 | O17 | 160.9° | 180.0° |
| C18 | N4 | C3 | H11 | 177.5° | 64.5° |
| C18 | N4 | C3 | H12 | 57.6° | 175.0° |
| N4 | C18 | H15 | H16 | 120.1° | 120.3° |
| N4 | C18 | C19 | H17 | 176.1° | 169.2° |
| N4 | C18 | C19 | H18 | 64.0° | 70.5° |
| F13 | C11 | C10 | F12 | 122.7° | 120.0° |
| F13 | C11 | C10 | F14 | 120.9° | 120.0° |
| F13 | C11 | C10 | C15 | 178.6° | 150.0° |
| F13 | C11 | F12 | F14 | 114.3° | 120.0° |
| C3 | N4 | C5 | C6 | 172.6° | 179.7° |
| C3 | N4 | C5 | O17 | 1.7° | 0.0° |
| N4 | C3 | C2 | H10 | 172.0° | 70.5° |
| N4 | C3 | H11 | H12 | 119.8° | 120.4° |
| C3 | N4 | C18 | H15 | 57.4° | 64.5° |
| C3 | N4 | C18 | H16 | 177.4° | 175.1° |
| N4 | C5 | C6 | O17 | 174.4° | 179.7° |
| N4 | C5 | C6 | C7 | 176.0° | 179.7° |
| N4 | C5 | C6 | H1 | 55.6° | 59.8° |
| N4 | C5 | C6 | H2 | 63.7° | 60.2° |
| C5 | N4 | C3 | H11 | 20.9° | 115.5° |
| C5 | N4 | C3 | H12 | 140.8° | 5.1° |
| C5 | N4 | C18 | H15 | 141.2° | 115.5° |
| C5 | N4 | C18 | H16 | 21.1° | 4.9° |
| C5 | C6 | C7 | H1 | 120.4° | 120.0° |
| C5 | C6 | C7 | H2 | 120.3° | 120.0° |
| C5 | C6 | C7 | C16 | 93.4° | 90.0° |
| C5 | C6 | H1 | H2 | 118.9° | 120.0° |
| C7 | C6 | C5 | O17 | 9.6° | 0.0° |
| C6 | C7 | C16 | C15 | 180.0° | 180.0° |
| C7 | C6 | H1 | H2 | 118.9° | 120.0° |
| C6 | C7 | C8 | H3 | 0.0° | 0.0° |
| C6 | C7 | C16 | H14 | 0.0° | 0.1° |
| O17 | C5 | C6 | H1 | 130.0° | 120.0° |
| O17 | C5 | C6 | H2 | 110.8° | 120.0° |
| C7 | C16 | C15 | C10 | 0.1° | 0.0° |
| C7 | C16 | C15 | H14 | 180.0° | 179.9° |
| C16 | C7 | C6 | H1 | 27.0° | 30.0° |
| C16 | C7 | C6 | H2 | 146.2° | 150.0° |
| C16 | C7 | C8 | H3 | 180.0° | 179.7° |
| C7 | C16 | C15 | H4 | 179.9° | 180.0° |
| C10 | C11 | F12 | F14 | 121.8° | 120.0° |
| C11 | C10 | C15 | C16 | 179.5° | 180.0° |
| C11 | C10 | C15 | H4 | 0.5° | 0.0° |
| C11 | C10 | C9 | H13 | 0.6° | 0.1° |
| C15 | C10 | C11 | F12 | 58.7° | 90.0° |
| C15 | C10 | C11 | F14 | 57.7° | 30.0° |
| C10 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C10 | C9 | H13 | 179.9° | 179.8° |
| C10 | C15 | C16 | H14 | 179.9° | 179.9° |
| H3 | C8 | C9 | H13 | 0.1° | 0.1° |
| H4 | C15 | C16 | H14 | 0.1° | 0.1° |
| H5 | C22 | C23 | H19 | 59.8° | 180.0° |
| H5 | C22 | C23 | H20 | 60.2° | 60.0° |
| H5 | C22 | C23 | H21 | 179.9° | 60.0° |
| H6 | C22 | C23 | H19 | 59.9° | 60.0° |
| H6 | C22 | C23 | H20 | 179.9° | 180.0° |
| H6 | C22 | C23 | H21 | 60.2° | 60.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 61.8° | 174.5° |
| H8 | C1 | C2 | H10 | 178.2° | 54.5° |
| H9 | C1 | C2 | H10 | 58.3° | 65.5° |
| H10 | C2 | C3 | H11 | 67.9° | 169.7° |
| H10 | C2 | C3 | H12 | 52.0° | 49.2° |
| H15 | C18 | C19 | H17 | 56.2° | 49.4° |
| H15 | C18 | C19 | H18 | 176.1° | 169.7° |
| H16 | C18 | C19 | H17 | 63.9° | 71.1° |
| H16 | C18 | C19 | H18 | 56.0° | 49.3° |
| H19 | C23 | H20 | H21 | 120.0° | 120.0° |
