A1I0H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.43Å | 1.44Å | |
| C6 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | trip | 1.14Å | 1.13Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | C19 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | F15 | sing | 1.40Å | 1.40Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | F18 | sing | 1.40Å | 1.40Å | |
| C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | S30 | sing | 1.76Å | 1.77Å | |
| C23 | C28 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C26 | F27 | sing | 1.40Å | 1.39Å | |
| C26 | C28 | sing | 1.54Å | 1.54Å | |
| C28 | O29 | sing | 1.43Å | 1.44Å | |
| S30 | C31 | sing | 1.81Å | 1.80Å | |
| S30 | O32 | doub | 1.42Å | 1.42Å | |
| S30 | O33 | doub | 1.42Å | 1.41Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| O29 | H14 | sing | 0.97Å | 0.95Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C9 | 119.6° | 120.1° |
| F1 | C2 | C3 | 120.6° | 120.1° |
| C9 | C2 | C3 | 119.9° | 119.9° |
| C2 | C9 | C6 | 120.1° | 119.6° |
| C2 | C9 | H5 | 120.0° | 120.3° |
| C2 | C3 | C4 | 121.1° | 120.9° |
| C2 | C3 | H4 | 119.4° | 119.5° |
| C3 | C4 | C16 | 118.8° | 117.7° |
| C3 | C4 | C5 | 119.2° | 119.8° |
| C4 | C3 | H4 | 119.5° | 119.6° |
| C16 | C4 | C5 | 122.0° | 122.6° |
| C4 | C16 | C13 | 110.3° | 110.6° |
| C4 | C16 | F18 | 111.0° | 109.2° |
| C4 | C16 | H3 | 109.6° | 109.3° |
| C4 | C5 | C6 | 119.9° | 119.7° |
| C4 | C5 | C10 | 122.0° | 122.6° |
| C6 | C5 | C10 | 118.0° | 117.8° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C5 | C6 | C9 | 119.8° | 120.3° |
| C5 | C10 | C12 | 112.9° | 110.6° |
| C5 | C10 | C19 | 113.6° | 109.3° |
| C5 | C10 | H1 | 110.2° | 109.2° |
| C7 | C6 | C9 | 119.1° | 119.9° |
| C6 | C7 | N8 | 179.1° | 180.0° |
| C6 | C9 | H5 | 120.0° | 120.2° |
| C12 | C10 | C19 | 100.1° | 109.3° |
| C10 | C12 | C13 | 112.2° | 108.4° |
| C10 | C12 | H6 | 108.8° | 109.7° |
| C10 | C12 | H7 | 108.8° | 109.7° |
| C12 | C10 | H1 | 109.7° | 109.3° |
| C10 | C19 | C24 | 120.4° | 119.9° |
| C10 | C19 | C20 | 121.4° | 119.8° |
| C19 | C10 | H1 | 110.0° | 109.2° |
| C12 | C13 | F15 | 109.3° | 109.7° |
| C12 | C13 | C16 | 107.4° | 108.4° |
| C13 | C12 | H6 | 108.8° | 109.7° |
| C13 | C12 | H7 | 108.8° | 109.7° |
| C12 | C13 | H2 | 109.2° | 109.7° |
| F15 | C13 | C16 | 111.2° | 109.7° |
| F15 | C13 | H2 | 110.8° | 109.7° |
| C13 | C16 | F18 | 105.3° | 109.2° |
| C13 | C16 | H3 | 109.4° | 109.2° |
| C16 | C13 | H2 | 109.0° | 109.7° |
| F18 | C16 | H3 | 111.3° | 109.3° |
| C24 | C19 | C20 | 118.1° | 120.2° |
| C19 | C24 | C23 | 121.1° | 119.9° |
| C19 | C24 | C25 | 128.9° | 130.4° |
| C19 | C20 | C21 | 121.4° | 119.9° |
| C19 | C20 | H8 | 119.3° | 120.1° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C20 | C21 | H9 | 119.7° | 120.0° |
| C21 | C20 | H8 | 119.3° | 120.1° |
| C21 | C22 | C23 | 118.7° | 120.2° |
| C21 | C22 | S30 | 119.3° | 119.9° |
| C22 | C21 | H9 | 119.7° | 120.1° |
| C23 | C22 | S30 | 122.0° | 119.9° |
| C22 | C23 | C28 | 131.8° | 130.4° |
| C22 | C23 | C24 | 120.1° | 119.8° |
| C22 | S30 | C31 | 107.4° | 104.4° |
| C22 | S30 | O32 | 103.3° | 104.3° |
| C22 | S30 | O33 | 107.3° | 104.3° |
| C28 | C23 | C24 | 108.1° | 109.7° |
| C23 | C28 | C26 | 104.9° | 105.2° |
| C23 | C28 | O29 | 108.0° | 110.3° |
| C23 | C28 | H13 | 110.8° | 110.3° |
| C23 | C24 | C25 | 110.0° | 109.8° |
| C24 | C25 | C26 | 104.5° | 105.2° |
| C24 | C25 | H11 | 110.7° | 110.3° |
| C24 | C25 | H10 | 110.7° | 110.3° |
| C25 | C26 | F27 | 109.9° | 110.8° |
| C25 | C26 | C28 | 101.7° | 102.4° |
| C26 | C25 | H11 | 110.7° | 110.3° |
| C26 | C25 | H10 | 110.7° | 110.3° |
| C25 | C26 | H12 | 110.3° | 110.8° |
| F27 | C26 | C28 | 111.8° | 110.8° |
| F27 | C26 | H12 | 112.4° | 110.8° |
| C26 | C28 | O29 | 110.3° | 110.3° |
| C28 | C26 | H12 | 110.2° | 111.0° |
| C26 | C28 | H13 | 110.5° | 110.3° |
| C28 | O29 | H14 | 109.5° | 114.0° |
| O29 | C28 | H13 | 112.0° | 110.3° |
| C31 | S30 | O32 | 109.3° | 110.6° |
| C31 | S30 | O33 | 110.2° | 110.5° |
| S30 | C31 | H16 | 109.5° | 109.5° |
| S30 | C31 | H17 | 109.5° | 109.5° |
| S30 | C31 | H15 | 109.5° | 109.5° |
| O32 | S30 | O33 | 118.6° | 121.0° |
| H6 | C12 | H7 | 109.5° | 109.7° |
| H16 | C31 | H17 | 109.5° | 109.4° |
| H16 | C31 | H15 | 109.4° | 109.5° |
| H17 | C31 | H15 | 109.5° | 109.5° |
| H11 | C25 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C9 | C3 | 179.7° | 179.7° |
| F1 | C2 | C3 | C4 | 179.3° | 179.9° |
| F1 | C2 | C9 | C6 | 179.7° | 179.9° |
| F1 | C2 | C3 | H4 | 0.7° | 0.2° |
| F1 | C2 | C9 | H5 | 0.3° | 0.2° |
| C9 | C2 | C3 | C4 | 0.4° | 0.2° |
| C2 | C9 | C6 | C5 | 0.4° | 0.0° |
| C2 | C9 | C6 | C7 | 179.3° | 179.9° |
| C2 | C9 | C6 | H5 | 180.0° | 179.9° |
| C9 | C2 | C3 | H4 | 179.6° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C16 | 178.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C9 | C6 | 0.0° | 0.2° |
| C3 | C2 | C9 | H5 | 179.9° | 179.9° |
| C3 | C4 | C16 | C5 | 178.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C10 | 179.2° | 179.4° |
| C3 | C4 | C16 | C13 | 153.0° | 162.3° |
| C3 | C4 | C16 | F18 | 36.7° | 42.1° |
| C3 | C4 | C16 | H3 | 86.6° | 77.5° |
| C16 | C4 | C5 | C6 | 178.4° | 179.5° |
| C16 | C4 | C5 | C10 | 2.2° | 0.9° |
| C4 | C16 | C13 | C12 | 57.2° | 51.2° |
| C4 | C16 | C13 | F15 | 62.3° | 68.5° |
| C4 | C16 | C13 | F18 | 119.8° | 120.2° |
| C4 | C16 | C13 | H3 | 120.5° | 120.3° |
| C4 | C16 | F18 | H3 | 122.3° | 119.5° |
| C16 | C4 | C3 | H4 | 1.1° | 0.4° |
| C4 | C16 | C13 | H2 | 175.4° | 170.9° |
| C4 | C5 | C6 | C10 | 179.4° | 179.6° |
| C4 | C5 | C6 | C7 | 179.2° | 179.7° |
| C4 | C5 | C6 | C9 | 0.5° | 0.2° |
| C4 | C5 | C10 | C12 | 3.2° | 17.8° |
| C4 | C5 | C10 | C19 | 116.3° | 138.2° |
| C5 | C4 | C16 | C13 | 25.6° | 18.0° |
| C5 | C4 | C16 | F18 | 141.8° | 138.2° |
| C5 | C4 | C3 | H4 | 179.7° | 179.8° |
| C5 | C4 | C16 | H3 | 94.9° | 102.2° |
| C4 | C5 | C10 | H1 | 119.8° | 102.5° |
| C5 | C6 | C7 | C9 | 179.7° | 180.0° |
| C5 | C6 | C7 | N8 | 37.5° | 67.2° |
| C6 | C5 | C10 | C12 | 176.2° | 162.5° |
| C6 | C5 | C10 | C19 | 63.0° | 42.2° |
| C5 | C6 | C9 | H5 | 179.6° | 179.9° |
| C6 | C5 | C10 | H1 | 60.8° | 77.2° |
| C10 | C5 | C6 | C7 | 1.4° | 0.6° |
| C10 | C5 | C6 | C9 | 178.9° | 179.4° |
| C5 | C10 | C12 | C19 | 121.1° | 120.3° |
| C5 | C10 | C12 | H1 | 123.3° | 120.3° |
| C5 | C10 | C19 | H1 | 124.0° | 119.4° |
| C5 | C10 | C12 | C13 | 37.1° | 51.0° |
| C5 | C10 | C19 | C24 | 137.7° | 119.9° |
| C5 | C10 | C19 | C20 | 45.6° | 60.3° |
| C5 | C10 | C12 | H6 | 157.5° | 170.7° |
| C5 | C10 | C12 | H7 | 83.3° | 68.7° |
| C7 | C6 | C9 | H5 | 0.6° | 0.1° |
| C9 | C6 | C7 | N8 | 142.8° | 112.8° |
| C12 | C10 | C19 | H1 | 115.4° | 119.5° |
| C10 | C12 | C13 | H6 | 120.4° | 119.7° |
| C10 | C12 | C13 | H7 | 120.4° | 119.8° |
| C10 | C12 | C13 | F15 | 55.9° | 50.0° |
| C10 | C12 | C13 | C16 | 64.7° | 69.8° |
| C12 | C10 | C19 | C24 | 101.6° | 118.9° |
| C12 | C10 | C19 | C20 | 75.0° | 60.8° |
| C10 | C12 | H6 | H7 | 118.7° | 120.6° |
| C10 | C12 | C13 | H2 | 177.3° | 170.4° |
| C19 | C10 | C12 | C13 | 158.2° | 171.3° |
| C10 | C19 | C24 | C20 | 176.8° | 179.7° |
| C10 | C19 | C20 | C21 | 177.3° | 179.7° |
| C10 | C19 | C24 | C23 | 177.2° | 179.7° |
| C10 | C19 | C24 | C25 | 2.8° | 0.2° |
| C19 | C10 | C12 | H6 | 81.4° | 68.9° |
| C19 | C10 | C12 | H7 | 37.8° | 51.6° |
| C10 | C19 | C20 | H8 | 2.7° | 0.3° |
| C12 | C13 | F15 | C16 | 118.3° | 119.0° |
| C12 | C13 | F15 | H2 | 120.3° | 120.5° |
| C12 | C13 | C16 | H2 | 118.1° | 119.7° |
| C12 | C13 | C16 | F18 | 177.0° | 171.4° |
| C13 | C12 | H6 | H7 | 118.8° | 120.5° |
| C12 | C13 | C16 | H3 | 63.3° | 69.1° |
| C13 | C12 | C10 | H1 | 86.2° | 69.2° |
| F15 | C13 | C16 | H2 | 122.4° | 120.5° |
| F15 | C13 | C16 | F18 | 57.5° | 51.7° |
| F15 | C13 | C12 | H6 | 64.5° | 69.8° |
| F15 | C13 | C12 | H7 | 176.3° | 169.7° |
| F15 | C13 | C16 | H3 | 177.2° | 171.2° |
| C13 | C16 | F18 | H3 | 118.4° | 119.5° |
| C16 | C13 | C12 | H6 | 174.9° | 170.5° |
| C16 | C13 | C12 | H7 | 55.7° | 49.9° |
| F18 | C16 | C13 | H2 | 64.9° | 68.9° |
| C24 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C24 | C23 | C22 | 0.3° | 0.1° |
| C19 | C24 | C23 | C28 | 179.2° | 180.0° |
| C19 | C24 | C23 | C25 | 180.0° | 179.9° |
| C19 | C24 | C25 | C26 | 160.6° | 162.9° |
| C24 | C19 | C10 | H1 | 13.8° | 0.5° |
| C24 | C19 | C20 | H8 | 179.5° | 179.9° |
| C19 | C24 | C25 | H11 | 41.3° | 78.2° |
| C19 | C24 | C25 | H10 | 80.2° | 43.9° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.6° | 0.1° |
| C20 | C19 | C24 | C23 | 0.4° | 0.1° |
| C20 | C19 | C24 | C25 | 179.5° | 180.0° |
| C19 | C20 | C21 | H9 | 179.4° | 180.0° |
| C20 | C19 | C10 | H1 | 169.6° | 179.7° |
| C20 | C21 | C22 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C20 | C21 | C22 | S30 | 178.0° | 180.0° |
| C21 | C22 | C23 | S30 | 178.4° | 179.9° |
| C21 | C22 | C23 | C28 | 179.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C21 | C22 | S30 | C31 | 115.3° | 115.1° |
| C21 | C22 | S30 | O32 | 129.3° | 1.1° |
| C21 | C22 | S30 | O33 | 3.3° | 128.9° |
| C22 | C21 | C20 | H8 | 179.5° | 180.0° |
| C22 | C23 | C28 | C24 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 179.7° | 180.0° |
| C22 | C23 | C28 | C26 | 159.9° | 162.8° |
| C22 | C23 | C28 | O29 | 82.5° | 43.9° |
| C23 | C22 | S30 | C31 | 66.3° | 65.0° |
| C23 | C22 | S30 | O32 | 49.1° | 178.9° |
| C23 | C22 | S30 | O33 | 175.2° | 51.0° |
| C23 | C22 | C21 | H9 | 179.6° | 180.0° |
| C22 | C23 | C28 | H13 | 40.6° | 78.2° |
| S30 | C22 | C23 | C28 | 2.6° | 0.0° |
| S30 | C22 | C23 | C24 | 178.1° | 179.9° |
| C22 | S30 | C31 | O32 | 111.5° | 111.6° |
| C22 | S30 | C31 | O33 | 116.6° | 111.6° |
| C22 | S30 | O32 | O33 | 118.5° | 116.7° |
| S30 | C22 | C21 | H9 | 2.0° | 0.1° |
| C22 | S30 | C31 | H16 | 180.0° | 60.0° |
| C22 | S30 | C31 | H17 | 60.0° | 180.0° |
| C22 | S30 | C31 | H15 | 60.0° | 60.0° |
| C28 | C23 | C24 | C25 | 0.9° | 0.0° |
| C23 | C28 | C26 | C25 | 31.3° | 26.3° |
| C23 | C28 | C26 | F27 | 148.6° | 91.8° |
| C23 | C28 | C26 | O29 | 116.1° | 118.9° |
| C23 | C28 | C26 | H13 | 119.5° | 118.9° |
| C23 | C28 | O29 | H13 | 122.4° | 122.1° |
| C23 | C28 | O29 | H14 | 180.0° | 180.0° |
| C23 | C28 | C26 | H12 | 85.6° | 144.6° |
| C23 | C24 | C25 | C26 | 19.4° | 17.2° |
| C24 | C23 | C28 | C26 | 20.7° | 17.2° |
| C24 | C23 | C28 | O29 | 96.9° | 136.1° |
| C23 | C24 | C25 | H11 | 138.6° | 101.7° |
| C23 | C24 | C25 | H10 | 99.8° | 136.1° |
| C24 | C23 | C28 | H13 | 140.0° | 101.8° |
| C24 | C25 | C26 | H11 | 119.2° | 118.9° |
| C24 | C25 | C26 | H10 | 119.2° | 118.9° |
| C24 | C25 | C26 | F27 | 149.2° | 91.9° |
| C24 | C25 | C26 | C28 | 30.6° | 26.4° |
| C24 | C25 | H11 | H10 | 122.3° | 122.2° |
| C24 | C25 | C26 | H12 | 86.3° | 144.8° |
| C25 | C26 | F27 | C28 | 112.2° | 113.0° |
| C25 | C26 | F27 | H12 | 123.2° | 123.4° |
| C25 | C26 | C28 | H12 | 116.9° | 118.3° |
| C25 | C26 | C28 | O29 | 84.7° | 145.3° |
| C26 | C25 | H11 | H10 | 122.3° | 122.1° |
| C25 | C26 | C28 | H13 | 150.9° | 92.6° |
| F27 | C26 | C28 | H12 | 125.8° | 123.5° |
| F27 | C26 | C28 | O29 | 32.5° | 27.1° |
| F27 | C26 | C25 | H11 | 91.6° | 149.2° |
| F27 | C26 | C25 | H10 | 30.0° | 27.1° |
| F27 | C26 | C28 | H13 | 91.9° | 149.2° |
| C26 | C28 | O29 | H13 | 123.5° | 122.2° |
| C26 | C28 | O29 | H14 | 65.9° | 64.3° |
| C28 | C26 | C25 | H11 | 149.8° | 92.6° |
| C28 | C26 | C25 | H10 | 88.6° | 145.3° |
| O29 | C28 | C26 | H12 | 158.3° | 96.4° |
| C31 | S30 | O32 | O33 | 127.4° | 131.5° |
| S30 | C31 | H16 | H17 | 120.0° | 120.0° |
| S30 | C31 | H16 | H15 | 120.0° | 120.0° |
| S30 | C31 | H17 | H15 | 120.0° | 120.0° |
| O32 | S30 | C31 | H16 | 68.6° | 171.6° |
| O32 | S30 | C31 | H17 | 51.4° | 68.4° |
| O32 | S30 | C31 | H15 | 171.5° | 51.6° |
| O33 | S30 | C31 | H16 | 63.4° | 51.6° |
| O33 | S30 | C31 | H17 | 176.6° | 68.4° |
| O33 | S30 | C31 | H15 | 56.6° | 171.6° |
| H6 | C12 | C10 | H1 | 34.2° | 50.5° |
| H6 | C12 | C13 | H2 | 56.9° | 50.7° |
| H7 | C12 | C10 | H1 | 153.4° | 171.0° |
| H7 | C12 | C13 | H2 | 62.3° | 69.8° |
| H3 | C16 | C13 | H2 | 54.8° | 50.7° |
| H9 | C21 | C20 | H8 | 0.6° | 0.1° |
| H14 | O29 | C28 | H13 | 57.6° | 57.9° |
| H16 | C31 | H17 | H15 | 120.0° | 120.0° |
| H11 | C25 | C26 | H12 | 32.9° | 25.8° |
| H10 | C25 | C26 | H12 | 154.5° | 96.3° |
| H12 | C26 | C28 | H13 | 33.9° | 25.7° |
