A1I88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C16 | sing | 1.40Å | 1.36Å | |
| O15 | C16 | sing | 1.44Å | 1.42Å | |
| O15 | C14 | sing | 1.36Å | 1.59Å | |
| C16 | F17 | sing | 1.40Å | 1.36Å | |
| C16 | O19 | sing | 1.44Å | 1.21Å | |
| C14 | C13 | doub | 1.39Å | 1.52Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| O19 | C20 | sing | 1.37Å | 1.23Å | |
| C20 | C21 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.54Å | Aromatic |
| F26 | C25 | sing | 1.35Å | 1.36Å | |
| C21 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C25 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C25 | C24 | sing | 1.41Å | 1.43Å | Aromatic |
| N27 | N04 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | N09 | sing | 1.46Å | 1.45Å | |
| N22 | C24 | sing | 1.35Å | 1.39Å | |
| N22 | C08 | doub | 1.31Å | 1.39Å | |
| C24 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| N09 | C08 | sing | 1.37Å | 1.45Å | |
| N04 | C05 | sing | 1.37Å | 1.41Å | Aromatic |
| N04 | C03 | sing | 1.47Å | 1.44Å | |
| C08 | N07 | sing | 1.36Å | 1.45Å | |
| C05 | C06 | sing | 1.41Å | 1.44Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| N07 | C06 | sing | 1.35Å | 1.37Å | |
| C06 | O23 | doub | 1.22Å | 1.39Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C16 | O15 | 110.4° | 110.7° |
| F18 | C16 | F17 | 110.9° | 110.5° |
| F18 | C16 | O19 | 110.7° | 110.6° |
| C16 | O15 | C14 | 101.2° | 105.5° |
| O15 | C16 | F17 | 111.0° | 110.6° |
| O15 | C16 | O19 | 102.7° | 103.8° |
| O15 | C14 | C13 | 135.8° | 131.5° |
| O15 | C14 | C20 | 104.1° | 108.7° |
| F17 | C16 | O19 | 110.9° | 110.6° |
| C16 | O19 | C20 | 128.4° | 105.5° |
| C13 | C14 | C20 | 120.0° | 119.8° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C14 | C20 | O19 | 103.5° | 108.6° |
| C14 | C20 | C21 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C13 | C12 | H121 | 119.9° | 119.9° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| O19 | C20 | C21 | 136.5° | 131.5° |
| C20 | C21 | C11 | 120.0° | 120.0° |
| C20 | C21 | H211 | 120.0° | 120.0° |
| C12 | C11 | C21 | 119.8° | 120.1° |
| C12 | C11 | C10 | 118.8° | 119.9° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| F26 | C25 | N27 | 122.4° | 125.6° |
| F26 | C25 | C24 | 123.1° | 125.6° |
| C21 | C11 | C10 | 121.4° | 119.9° |
| C11 | C21 | H211 | 120.0° | 120.0° |
| C11 | C10 | N09 | 111.5° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.4° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| N27 | C25 | C24 | 114.5° | 108.7° |
| C25 | N27 | N04 | 103.4° | 109.5° |
| C25 | C24 | N22 | 135.6° | 133.7° |
| C25 | C24 | C05 | 104.0° | 107.0° |
| N27 | N04 | C05 | 114.3° | 107.9° |
| N27 | N04 | C03 | 122.4° | 126.1° |
| C10 | N09 | C08 | 120.4° | 120.0° |
| N09 | C10 | H102 | 108.9° | 109.4° |
| N09 | C10 | H101 | 108.9° | 109.5° |
| C10 | N09 | H091 | 119.8° | 120.0° |
| C24 | N22 | C08 | 120.1° | 120.9° |
| N22 | C24 | C05 | 120.5° | 119.4° |
| N22 | C08 | N09 | 120.1° | 119.0° |
| N22 | C08 | N07 | 120.1° | 122.0° |
| C24 | C05 | N04 | 103.8° | 106.9° |
| C24 | C05 | C06 | 119.6° | 118.8° |
| N09 | C08 | N07 | 119.7° | 119.0° |
| C08 | N09 | H091 | 119.8° | 120.0° |
| C05 | N04 | C03 | 123.3° | 126.0° |
| N04 | C05 | C06 | 136.6° | 134.3° |
| N04 | C03 | C02 | 109.0° | 109.4° |
| N04 | C03 | H031 | 109.6° | 109.5° |
| N04 | C03 | H032 | 109.6° | 109.4° |
| C08 | N07 | C06 | 120.1° | 120.5° |
| C08 | N07 | H071 | 120.0° | 119.8° |
| C05 | C06 | N07 | 119.7° | 118.5° |
| C05 | C06 | O23 | 120.6° | 120.7° |
| C03 | C02 | O01 | 109.2° | 109.4° |
| C03 | C02 | H022 | 109.6° | 109.5° |
| C03 | C02 | H021 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.6° | 109.5° |
| C02 | C03 | H032 | 109.6° | 109.5° |
| O01 | C02 | H022 | 109.5° | 109.4° |
| O01 | C02 | H021 | 109.5° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| N07 | C06 | O23 | 119.7° | 120.8° |
| C06 | N07 | H071 | 120.0° | 119.7° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.6° |
| H102 | C10 | H101 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C16 | O15 | F17 | 123.4° | 122.8° |
| F18 | C16 | O15 | O19 | 118.0° | 118.6° |
| F18 | C16 | O15 | C14 | 115.7° | 145.7° |
| F18 | C16 | F17 | O19 | 123.4° | 122.8° |
| F18 | C16 | O19 | C20 | 114.7° | 145.8° |
| O15 | C16 | F17 | O19 | 113.5° | 114.4° |
| C16 | O15 | C14 | C13 | 178.4° | 162.8° |
| C16 | O15 | C14 | C20 | 1.4° | 17.3° |
| O15 | C16 | O19 | C20 | 3.1° | 27.1° |
| C14 | O15 | C16 | F17 | 120.8° | 91.5° |
| C14 | O15 | C16 | O19 | 2.3° | 27.1° |
| O15 | C14 | C13 | C20 | 179.8° | 180.0° |
| O15 | C14 | C13 | C12 | 180.0° | 180.0° |
| O15 | C14 | C20 | O19 | 0.0° | 0.0° |
| O15 | C14 | C20 | C21 | 179.9° | 179.8° |
| O15 | C14 | C13 | H131 | 0.0° | 0.0° |
| F17 | C16 | O19 | C20 | 121.8° | 91.5° |
| C16 | O19 | C20 | C14 | 2.1° | 17.3° |
| C16 | O19 | C20 | C21 | 178.1° | 162.5° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C13 | C14 | C20 | O19 | 179.9° | 180.0° |
| C13 | C14 | C20 | C21 | 0.2° | 0.2° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C20 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C20 | O19 | C21 | 179.8° | 179.8° |
| C14 | C20 | C21 | C11 | 0.2° | 0.5° |
| C20 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C20 | C21 | H211 | 179.8° | 180.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C21 | 0.1° | 0.2° |
| C13 | C12 | C11 | C10 | 179.9° | 179.9° |
| O19 | C20 | C21 | C11 | 179.9° | 179.8° |
| O19 | C20 | C21 | H211 | 0.0° | 0.3° |
| C20 | C21 | C11 | C12 | 0.0° | 0.5° |
| C20 | C21 | C11 | H211 | 180.0° | 179.5° |
| C20 | C21 | C11 | C10 | 180.0° | 179.7° |
| C12 | C11 | C21 | C10 | 179.9° | 179.8° |
| C12 | C11 | C10 | N09 | 166.7° | 90.0° |
| C12 | C11 | C10 | H102 | 46.4° | 150.0° |
| C12 | C11 | C10 | H101 | 73.0° | 30.1° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C11 | C21 | H211 | 180.0° | 180.0° |
| F26 | C25 | N27 | C24 | 180.0° | 179.8° |
| F26 | C25 | N27 | N04 | 179.9° | 180.0° |
| F26 | C25 | C24 | N22 | 0.1° | 0.2° |
| F26 | C25 | C24 | C05 | 179.9° | 179.8° |
| C21 | C11 | C10 | N09 | 13.4° | 90.2° |
| C21 | C11 | C10 | H102 | 133.7° | 29.8° |
| C21 | C11 | C10 | H101 | 106.9° | 149.7° |
| C21 | C11 | C12 | H121 | 179.9° | 179.8° |
| C11 | C10 | N09 | H102 | 120.3° | 120.0° |
| C11 | C10 | N09 | H101 | 120.3° | 120.1° |
| C11 | C10 | N09 | C08 | 88.8° | 180.0° |
| C11 | C10 | H102 | H101 | 119.1° | 120.0° |
| C10 | C11 | C12 | H121 | 0.1° | 0.1° |
| C10 | C11 | C21 | H211 | 0.0° | 0.2° |
| C11 | C10 | N09 | H091 | 91.2° | 0.0° |
| N27 | C25 | C24 | N22 | 179.9° | 180.0° |
| N27 | C25 | C24 | C05 | 0.0° | 0.0° |
| C25 | N27 | N04 | C05 | 0.1° | 0.4° |
| C25 | N27 | N04 | C03 | 179.8° | 179.7° |
| C24 | C25 | N27 | N04 | 0.1° | 0.2° |
| C25 | C24 | N22 | C05 | 179.9° | 180.0° |
| C25 | C24 | N22 | C08 | 179.9° | 180.0° |
| C25 | C24 | C05 | N04 | 0.1° | 0.2° |
| C25 | C24 | C05 | C06 | 179.9° | 179.9° |
| N27 | N04 | C05 | C24 | 0.1° | 0.4° |
| N27 | N04 | C05 | C03 | 179.7° | 179.9° |
| N27 | N04 | C05 | C06 | 179.8° | 179.8° |
| N27 | N04 | C03 | C02 | 79.7° | 89.9° |
| N27 | N04 | C03 | H031 | 160.4° | 150.1° |
| N27 | N04 | C03 | H032 | 40.2° | 30.1° |
| C10 | N09 | C08 | N22 | 9.5° | 0.0° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| C10 | N09 | C08 | N07 | 170.8° | 180.0° |
| N09 | C10 | H102 | H101 | 119.0° | 120.0° |
| C24 | N22 | C08 | N09 | 179.7° | 180.0° |
| N22 | C24 | C05 | N04 | 180.0° | 179.7° |
| C24 | N22 | C08 | N07 | 0.0° | 0.0° |
| N22 | C24 | C05 | C06 | 0.0° | 0.1° |
| C08 | N22 | C24 | C05 | 0.1° | 0.1° |
| N22 | C08 | N09 | N07 | 179.7° | 180.0° |
| N22 | C08 | N07 | C06 | 0.0° | 0.1° |
| N22 | C08 | N07 | H071 | 180.0° | 180.0° |
| N22 | C08 | N09 | H091 | 170.5° | 180.0° |
| C24 | C05 | N04 | C06 | 180.0° | 179.8° |
| C24 | C05 | N04 | C03 | 179.8° | 179.7° |
| C24 | C05 | C06 | N07 | 0.0° | 0.1° |
| C24 | C05 | C06 | O23 | 180.0° | 180.0° |
| N09 | C08 | N07 | C06 | 179.8° | 179.9° |
| C08 | N09 | C10 | H102 | 150.9° | 60.0° |
| C08 | N09 | C10 | H101 | 31.5° | 59.9° |
| N09 | C08 | N07 | H071 | 0.2° | 0.0° |
| C05 | N04 | C03 | C02 | 100.0° | 90.0° |
| N04 | C05 | C06 | N07 | 179.9° | 179.7° |
| N04 | C05 | C06 | O23 | 0.0° | 0.2° |
| C05 | N04 | C03 | H031 | 19.9° | 30.0° |
| C05 | N04 | C03 | H032 | 140.1° | 150.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.1° |
| N04 | C03 | C02 | H031 | 119.9° | 119.9° |
| N04 | C03 | C02 | H032 | 119.9° | 119.9° |
| N04 | C03 | C02 | O01 | 114.8° | 180.0° |
| N04 | C03 | C02 | H022 | 125.2° | 60.1° |
| N04 | C03 | C02 | H021 | 5.1° | 60.0° |
| N04 | C03 | H031 | H032 | 120.3° | 120.0° |
| C08 | N07 | C06 | C05 | 0.1° | 0.1° |
| C08 | N07 | C06 | H071 | 180.0° | 180.0° |
| C08 | N07 | C06 | O23 | 180.0° | 180.0° |
| N07 | C08 | N09 | H091 | 9.3° | 0.0° |
| C05 | C06 | N07 | O23 | 179.9° | 179.9° |
| C05 | C06 | N07 | H071 | 179.9° | 179.9° |
| C03 | C02 | O01 | H022 | 120.0° | 120.0° |
| C03 | C02 | O01 | H021 | 120.0° | 120.0° |
| C03 | C02 | H022 | H021 | 120.1° | 120.1° |
| C02 | C03 | H031 | H032 | 120.2° | 120.1° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| O01 | C02 | H022 | H021 | 120.1° | 120.0° |
| O01 | C02 | C03 | H031 | 5.1° | 60.1° |
| O01 | C02 | C03 | H032 | 125.2° | 60.1° |
| O23 | C06 | N07 | H071 | 0.0° | 0.1° |
| H022 | C02 | C03 | H031 | 114.9° | 59.9° |
| H022 | C02 | C03 | H032 | 5.3° | 180.0° |
| H022 | C02 | O01 | H011 | 60.0° | 60.1° |
| H021 | C02 | C03 | H031 | 125.0° | 180.0° |
| H021 | C02 | C03 | H032 | 114.8° | 59.9° |
| H021 | C02 | O01 | H011 | 60.1° | 60.0° |
| H102 | C10 | N09 | H091 | 29.2° | 120.0° |
| H101 | C10 | N09 | H091 | 148.5° | 120.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.0° |
