A1IO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | N14 | doub | 1.31Å | 1.36Å | Aromatic |
| N14 | N15 | sing | 1.29Å | 1.36Å | Aromatic |
| N15 | N16 | doub | 1.29Å | 1.30Å | Aromatic |
| N16 | N17 | sing | 1.29Å | 1.36Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C13 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 122.7° | 120.0° |
| O1 | C2 | C12 | 121.2° | 120.0° |
| C2 | N3 | C4 | 123.9° | 120.0° |
| N3 | C2 | C12 | 116.1° | 120.0° |
| C2 | N3 | H3 | 118.1° | 120.0° |
| N3 | C4 | C5 | 112.0° | 109.5° |
| C4 | N3 | H3 | 118.0° | 120.0° |
| N3 | C4 | H4B | 108.9° | 109.5° |
| N3 | C4 | H4A | 108.8° | 109.5° |
| C4 | C5 | C6 | 116.5° | 109.5° |
| C4 | C5 | H5A | 107.7° | 109.4° |
| C4 | C5 | H5B | 107.7° | 109.5° |
| C5 | C4 | H4B | 108.8° | 109.4° |
| C5 | C4 | H4A | 108.9° | 109.5° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | C11 | 120.4° | 120.0° |
| C6 | C5 | H5A | 107.7° | 109.5° |
| C6 | C5 | H5B | 107.7° | 109.5° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C6 | C11 | 118.3° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C6 | 120.9° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C2 | C12 | C13 | 112.8° | 109.4° |
| C2 | C12 | H12A | 108.7° | 109.5° |
| C2 | C12 | H12B | 108.6° | 109.5° |
| C12 | C13 | N14 | 126.2° | 126.7° |
| C12 | C13 | N17 | 126.1° | 126.7° |
| C13 | C12 | H12A | 108.6° | 109.4° |
| C13 | C12 | H12B | 108.6° | 109.5° |
| C13 | N14 | N15 | 106.0° | 108.0° |
| N14 | C13 | N17 | 107.4° | 106.7° |
| N14 | N15 | N16 | 110.7° | 109.4° |
| N15 | N16 | N17 | 106.5° | 108.8° |
| N16 | N17 | C13 | 109.4° | 107.1° |
| N16 | N17 | H17 | 125.3° | 126.5° |
| C6 | C11 | H11 | 119.5° | 120.0° |
| C13 | N17 | H17 | 125.3° | 126.4° |
| H5A | C5 | H5B | 109.4° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H4B | C4 | H4A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C12 | 180.0° | 180.0° |
| O1 | C2 | N3 | C4 | 4.8° | 0.1° |
| O1 | C2 | C12 | C13 | 117.5° | 0.0° |
| O1 | C2 | C12 | H12A | 3.0° | 120.0° |
| O1 | C2 | C12 | H12B | 122.0° | 120.0° |
| O1 | C2 | N3 | H3 | 175.2° | 180.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 105.4° | 180.0° |
| N3 | C2 | C12 | C13 | 62.5° | 180.0° |
| N3 | C2 | C12 | H12A | 177.0° | 60.1° |
| N3 | C2 | C12 | H12B | 58.0° | 60.0° |
| C2 | N3 | C4 | H4B | 15.0° | 60.1° |
| C2 | N3 | C4 | H4A | 134.2° | 59.9° |
| N3 | C4 | C5 | H4B | 120.4° | 120.0° |
| N3 | C4 | C5 | H4A | 120.4° | 120.1° |
| N3 | C4 | C5 | C6 | 158.4° | 180.0° |
| C4 | N3 | C2 | C12 | 175.2° | 180.0° |
| N3 | C4 | C5 | H5A | 37.3° | 60.0° |
| N3 | C4 | C5 | H5B | 80.6° | 59.9° |
| N3 | C4 | H4B | H4A | 118.8° | 120.0° |
| C4 | C5 | C6 | H5A | 121.0° | 120.0° |
| C4 | C5 | C6 | H5B | 121.0° | 120.0° |
| C4 | C5 | C6 | C7 | 127.4° | 90.0° |
| C4 | C5 | C6 | C11 | 52.8° | 90.2° |
| C4 | C5 | H5A | H5B | 116.8° | 120.0° |
| C5 | C4 | N3 | H3 | 74.6° | 0.0° |
| C5 | C4 | H4B | H4A | 118.9° | 120.0° |
| C5 | C6 | C7 | C11 | 179.9° | 179.8° |
| C5 | C6 | C7 | C8 | 179.9° | 179.9° |
| C5 | C6 | C11 | C10 | 179.8° | 179.8° |
| C6 | C5 | H5A | H5B | 116.8° | 120.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | C5 | C4 | H4B | 81.3° | 60.0° |
| C6 | C5 | C4 | H4A | 38.0° | 60.0° |
| C5 | C6 | C11 | H11 | 0.2° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.1° | 0.5° |
| C7 | C6 | C5 | H5A | 111.6° | 150.0° |
| C7 | C6 | C5 | H5B | 6.3° | 30.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | H11 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.4° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.6° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C2 | C12 | C13 | H12A | 120.5° | 120.0° |
| C2 | C12 | C13 | H12B | 120.5° | 120.0° |
| C2 | C12 | C13 | N14 | 46.0° | 55.0° |
| C2 | C12 | C13 | N17 | 126.7° | 124.7° |
| C2 | C12 | H12A | H12B | 118.5° | 120.1° |
| C12 | C2 | N3 | H3 | 4.8° | 0.0° |
| C12 | C13 | N14 | N17 | 173.8° | 179.8° |
| C12 | C13 | N14 | N15 | 173.6° | 180.0° |
| C12 | C13 | N17 | N16 | 173.5° | 179.9° |
| C13 | C12 | H12A | H12B | 118.5° | 120.0° |
| C12 | C13 | N17 | H17 | 6.6° | 0.3° |
| C13 | N14 | N15 | N16 | 0.1° | 0.0° |
| N14 | C13 | N17 | N16 | 0.4° | 0.4° |
| N14 | C13 | C12 | H12A | 166.5° | 175.0° |
| N14 | C13 | C12 | H12B | 74.5° | 65.0° |
| N14 | C13 | N17 | H17 | 179.6° | 180.0° |
| N14 | N15 | N16 | N17 | 0.2° | 0.2° |
| N15 | N14 | C13 | N17 | 0.3° | 0.2° |
| N15 | N16 | N17 | C13 | 0.4° | 0.4° |
| N15 | N16 | N17 | H17 | 179.6° | 180.0° |
| N16 | N17 | C13 | H17 | 180.0° | 179.6° |
| C11 | C6 | C5 | H5A | 68.3° | 29.8° |
| C11 | C6 | C5 | H5B | 173.8° | 149.7° |
| C11 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| N17 | C13 | C12 | H12A | 6.2° | 4.7° |
| N17 | C13 | C12 | H12B | 112.8° | 115.3° |
| H5A | C5 | C4 | H4B | 157.7° | 180.0° |
| H5A | C5 | C4 | H4A | 83.0° | 60.1° |
| H5B | C5 | C4 | H4B | 39.8° | 60.0° |
| H5B | C5 | C4 | H4A | 159.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H3 | N3 | C4 | H4B | 165.0° | 120.0° |
| H3 | N3 | C4 | H4A | 45.8° | 120.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
