A1I8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | N04 | sing | 1.47Å | 1.48Å | |
| N05 | N04 | sing | 1.29Å | 1.41Å | Aromatic |
| N05 | N06 | doub | 1.29Å | 1.27Å | Aromatic |
| N04 | C08 | sing | 1.35Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.45Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.35Å | Aromatic |
| C09 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| CL11 | C10 | sing | 1.74Å | 1.76Å | |
| C17 | N18 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | N18 | sing | 1.37Å | 1.41Å | Aromatic |
| C14 | N13 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | 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) |
| O01 | C02 | C03 | 106.7° | 109.5° |
| O01 | C02 | H021 | 110.2° | 109.4° |
| O01 | C02 | H022 | 110.2° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | N04 | 110.5° | 109.5° |
| C03 | C02 | H021 | 110.2° | 109.5° |
| C03 | C02 | H022 | 110.2° | 109.5° |
| C02 | C03 | H031 | 109.2° | 109.5° |
| C02 | C03 | H032 | 109.2° | 109.5° |
| C03 | N04 | N05 | 124.9° | 125.7° |
| C03 | N04 | C08 | 125.9° | 125.7° |
| N04 | C03 | H031 | 109.2° | 109.5° |
| N04 | C03 | H032 | 109.2° | 109.5° |
| N04 | N05 | N06 | 109.0° | 110.5° |
| N05 | N04 | C08 | 109.1° | 108.6° |
| N05 | N06 | C07 | 109.7° | 108.8° |
| N04 | C08 | C07 | 104.9° | 106.0° |
| N04 | C08 | H081 | 127.5° | 127.0° |
| N06 | C07 | C08 | 107.2° | 106.1° |
| N06 | C07 | C09 | 124.0° | 127.0° |
| C08 | C07 | C09 | 128.6° | 126.9° |
| C07 | C08 | H081 | 127.6° | 127.0° |
| C07 | C09 | C15 | 120.0° | 121.1° |
| C07 | C09 | C10 | 121.8° | 121.1° |
| C15 | C16 | C17 | 109.8° | 106.8° |
| C16 | C15 | C09 | 139.2° | 134.3° |
| C16 | C15 | C14 | 104.7° | 106.4° |
| C15 | C16 | H161 | 125.1° | 126.6° |
| C16 | C17 | N18 | 109.8° | 109.9° |
| C16 | C17 | H171 | 125.1° | 125.0° |
| C17 | C16 | H161 | 125.1° | 126.6° |
| C15 | C09 | C10 | 118.0° | 117.8° |
| C09 | C15 | C14 | 116.1° | 119.4° |
| C09 | C10 | CL11 | 122.6° | 120.4° |
| C09 | C10 | C12 | 120.5° | 119.2° |
| C15 | C14 | N18 | 109.0° | 107.0° |
| C15 | C14 | N13 | 125.5° | 120.0° |
| CL11 | C10 | C12 | 116.9° | 120.4° |
| C17 | N18 | C14 | 106.6° | 110.0° |
| N18 | C17 | H171 | 125.1° | 125.1° |
| C17 | N18 | H181 | 126.7° | 125.0° |
| C10 | C12 | N13 | 124.1° | 121.7° |
| C10 | C12 | H121 | 117.9° | 119.1° |
| N18 | C14 | N13 | 125.5° | 133.1° |
| C14 | N18 | H181 | 126.7° | 125.0° |
| C14 | N13 | C12 | 115.7° | 121.9° |
| N13 | C12 | H121 | 117.9° | 119.2° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 119.6° | 120.0° |
| O01 | C02 | C03 | H022 | 119.6° | 120.0° |
| O01 | C02 | C03 | N04 | 64.2° | 180.0° |
| O01 | C02 | H021 | H022 | 121.3° | 119.9° |
| O01 | C02 | C03 | H031 | 175.7° | 59.9° |
| O01 | C02 | C03 | H032 | 56.0° | 60.0° |
| C02 | C03 | N04 | H031 | 120.2° | 120.1° |
| C02 | C03 | N04 | H032 | 120.1° | 120.0° |
| C02 | C03 | N04 | N05 | 81.0° | 55.0° |
| C02 | C03 | N04 | C08 | 97.7° | 125.0° |
| C03 | C02 | H021 | H022 | 121.3° | 120.0° |
| C02 | C03 | H031 | H032 | 119.5° | 120.0° |
| C03 | C02 | O01 | H011 | 180.0° | 179.9° |
| C03 | N04 | N05 | C08 | 178.9° | 180.0° |
| C03 | N04 | N05 | N06 | 179.7° | 179.7° |
| C03 | N04 | C08 | C07 | 179.5° | 180.0° |
| N04 | C03 | C02 | H021 | 55.4° | 60.0° |
| N04 | C03 | C02 | H022 | 176.2° | 60.0° |
| N04 | C03 | H031 | H032 | 119.6° | 119.9° |
| C03 | N04 | C08 | H081 | 0.5° | 0.0° |
| N04 | N05 | N06 | C07 | 0.3° | 0.4° |
| N05 | N04 | C08 | C07 | 1.6° | 0.0° |
| N05 | N04 | C03 | H031 | 158.9° | 175.1° |
| N05 | N04 | C03 | H032 | 39.2° | 65.0° |
| N05 | N04 | C08 | H081 | 178.4° | 180.0° |
| N06 | N05 | N04 | C08 | 0.8° | 0.2° |
| N05 | N06 | C07 | C08 | 1.3° | 0.4° |
| N05 | N06 | C07 | C09 | 177.5° | 179.9° |
| N04 | C08 | C07 | N06 | 1.8° | 0.2° |
| N04 | C08 | C07 | H081 | 180.0° | 180.0° |
| N04 | C08 | C07 | C09 | 177.7° | 180.0° |
| C08 | N04 | C03 | H031 | 22.4° | 4.9° |
| C08 | N04 | C03 | H032 | 142.1° | 115.0° |
| N06 | C07 | C08 | C09 | 175.9° | 179.8° |
| N06 | C07 | C09 | C15 | 136.3° | 132.8° |
| N06 | C07 | C09 | C10 | 39.3° | 47.2° |
| N06 | C07 | C08 | H081 | 178.3° | 179.7° |
| C08 | C07 | C09 | C15 | 39.1° | 46.9° |
| C08 | C07 | C09 | C10 | 145.4° | 133.1° |
| C07 | C09 | C15 | C16 | 3.9° | 0.0° |
| C07 | C09 | C15 | C10 | 175.7° | 180.0° |
| C07 | C09 | C15 | C14 | 177.9° | 180.0° |
| C07 | C09 | C10 | CL11 | 4.5° | 0.3° |
| C07 | C09 | C10 | C12 | 177.8° | 180.0° |
| C09 | C07 | C08 | H081 | 2.3° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C09 | C14 | 178.3° | 180.0° |
| C16 | C15 | C09 | C10 | 179.6° | 180.0° |
| C15 | C16 | C17 | N18 | 0.2° | 0.0° |
| C16 | C15 | C14 | N18 | 0.8° | 0.0° |
| C16 | C15 | C14 | N13 | 179.4° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C17 | C16 | C15 | C09 | 178.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C16 | C17 | N18 | H171 | 180.0° | 180.0° |
| C16 | C17 | N18 | C14 | 0.7° | 0.0° |
| C16 | C17 | N18 | H181 | 179.3° | 180.0° |
| C15 | C09 | C10 | CL11 | 179.8° | 179.8° |
| C15 | C09 | C10 | C12 | 2.1° | 0.0° |
| C09 | C15 | C14 | N18 | 179.7° | 180.0° |
| C09 | C15 | C14 | N13 | 1.8° | 0.0° |
| C09 | C15 | C16 | H161 | 1.2° | 0.1° |
| C10 | C09 | C15 | C14 | 2.1° | 0.1° |
| C09 | C10 | CL11 | C12 | 177.8° | 179.7° |
| C09 | C10 | C12 | N13 | 1.7° | 0.0° |
| C09 | C10 | C12 | H121 | 178.3° | 180.0° |
| C15 | C14 | N18 | C17 | 0.9° | 0.0° |
| C15 | C14 | N18 | N13 | 178.5° | 180.0° |
| C15 | C14 | N13 | C12 | 1.2° | 0.0° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C15 | C14 | N18 | H181 | 179.1° | 180.0° |
| CL11 | C10 | C12 | N13 | 179.5° | 179.7° |
| CL11 | C10 | C12 | H121 | 0.5° | 0.3° |
| C17 | N18 | C14 | H181 | 180.0° | 180.0° |
| C17 | N18 | C14 | N13 | 179.5° | 180.0° |
| N18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C10 | C12 | N13 | C14 | 1.1° | 0.1° |
| C10 | C12 | N13 | H121 | 180.0° | 180.0° |
| N18 | C14 | N13 | C12 | 179.5° | 180.0° |
| C14 | N18 | C17 | H171 | 179.3° | 180.0° |
| C14 | N13 | C12 | H121 | 178.9° | 180.0° |
| N13 | C14 | N18 | H181 | 0.5° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H171 | C17 | N18 | H181 | 0.7° | 0.0° |
| H021 | C02 | C03 | H031 | 64.8° | 60.0° |
| H021 | C02 | C03 | H032 | 175.5° | 180.0° |
| H021 | C02 | O01 | H011 | 60.4° | 60.1° |
| H022 | C02 | C03 | H031 | 56.1° | 179.9° |
| H022 | C02 | C03 | H032 | 63.6° | 60.0° |
| H022 | C02 | O01 | H011 | 60.4° | 59.9° |
