A1IO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C12 | sing | 1.38Å | 1.34Å | |
| C12 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C14 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 125.3° | 120.0° |
| O1 | C1 | C2 | 117.5° | 120.0° |
| O2 | C1 | C2 | 117.1° | 120.0° |
| C1 | O2 | H15 | 109.5° | 117.0° |
| C1 | C2 | C3 | 107.3° | 109.5° |
| C1 | C2 | N2 | 114.2° | 109.5° |
| C1 | C2 | H1 | 108.3° | 109.5° |
| C2 | C3 | C4 | 111.9° | 109.5° |
| C3 | C2 | N2 | 109.1° | 109.5° |
| C3 | C2 | H1 | 108.2° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H2 | 108.8° | 109.5° |
| C3 | C4 | C5 | 128.2° | 126.5° |
| C3 | C4 | C11 | 126.1° | 126.5° |
| C4 | C3 | H3 | 108.9° | 109.4° |
| C4 | C3 | H2 | 108.9° | 109.4° |
| C4 | C5 | N1 | 110.8° | 109.9° |
| C5 | C4 | C11 | 105.6° | 107.0° |
| C4 | C5 | H4 | 124.6° | 125.1° |
| C5 | N1 | C6 | 109.1° | 109.9° |
| N1 | C5 | H4 | 124.6° | 125.1° |
| C5 | N1 | H5 | 125.4° | 125.0° |
| N1 | C6 | C7 | 130.5° | 133.5° |
| N1 | C6 | C11 | 106.8° | 107.2° |
| C6 | N1 | H5 | 125.4° | 125.1° |
| C6 | C7 | C8 | 117.1° | 119.8° |
| C7 | C6 | C11 | 122.7° | 119.3° |
| C6 | C7 | H6 | 121.5° | 120.1° |
| C7 | C8 | C9 | 121.5° | 120.7° |
| C8 | C7 | H6 | 121.4° | 120.1° |
| C7 | C8 | H7 | 119.2° | 119.7° |
| C8 | C9 | C10 | 121.5° | 120.5° |
| C9 | C8 | H7 | 119.2° | 119.6° |
| C8 | C9 | H8 | 119.3° | 119.8° |
| C9 | C10 | C11 | 119.3° | 119.7° |
| C10 | C9 | H8 | 119.2° | 119.7° |
| C9 | C10 | H9 | 120.4° | 120.1° |
| C10 | C11 | C4 | 134.4° | 134.0° |
| C10 | C11 | C6 | 118.0° | 119.9° |
| C11 | C10 | H9 | 120.4° | 120.1° |
| C2 | N2 | C12 | 126.6° | 120.0° |
| N2 | C2 | H1 | 109.5° | 109.5° |
| C2 | N2 | H10 | 105.0° | 120.0° |
| N2 | C12 | N3 | 116.0° | 120.9° |
| N2 | C12 | C17 | 125.5° | 120.8° |
| C12 | N2 | H10 | 105.0° | 120.0° |
| C12 | N3 | C13 | 118.8° | 121.1° |
| N3 | C12 | C17 | 118.5° | 118.3° |
| N3 | C13 | N4 | 128.4° | 122.7° |
| N3 | C13 | H11 | 115.8° | 118.7° |
| C13 | N4 | C14 | 112.8° | 120.7° |
| N4 | C13 | H11 | 115.8° | 118.6° |
| N4 | C14 | N5 | 125.5° | 134.3° |
| N4 | C14 | C17 | 125.4° | 118.6° |
| C14 | N5 | C15 | 107.7° | 110.0° |
| N5 | C14 | C17 | 109.1° | 107.1° |
| C14 | N5 | H12 | 126.1° | 125.0° |
| N5 | C15 | C16 | 110.7° | 109.8° |
| C15 | N5 | H12 | 126.1° | 124.9° |
| N5 | C15 | H13 | 124.6° | 125.1° |
| C15 | C16 | C17 | 106.5° | 106.8° |
| C16 | C15 | H13 | 124.6° | 125.1° |
| C15 | C16 | H14 | 126.8° | 126.6° |
| C16 | C17 | C12 | 138.0° | 135.1° |
| C16 | C17 | C14 | 106.0° | 106.2° |
| C17 | C16 | H14 | 126.8° | 126.6° |
| C4 | C11 | C6 | 107.6° | 106.0° |
| C12 | C17 | C14 | 116.0° | 118.6° |
| H3 | C3 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 177.3° | 179.8° |
| O1 | C1 | C2 | C3 | 97.3° | 120.2° |
| O1 | C1 | C2 | N2 | 23.7° | 0.3° |
| O1 | C1 | C2 | H1 | 146.0° | 119.7° |
| O1 | C1 | O2 | H15 | 0.0° | 0.2° |
| O2 | C1 | C2 | C3 | 80.1° | 60.0° |
| O2 | C1 | C2 | N2 | 158.8° | 180.0° |
| O2 | C1 | C2 | H1 | 36.5° | 60.0° |
| C1 | C2 | C3 | N2 | 124.2° | 120.0° |
| C1 | C2 | C3 | H1 | 116.7° | 120.0° |
| C1 | C2 | C3 | C4 | 176.9° | 175.0° |
| C1 | C2 | N2 | H1 | 121.6° | 120.0° |
| C1 | C2 | N2 | C12 | 71.9° | 85.0° |
| C1 | C2 | C3 | H3 | 62.7° | 65.0° |
| C1 | C2 | C3 | H2 | 56.5° | 55.0° |
| C2 | C1 | O2 | H15 | 177.3° | 180.0° |
| C1 | C2 | N2 | H10 | 50.4° | 95.0° |
| C2 | C3 | C4 | H3 | 120.4° | 120.1° |
| C2 | C3 | C4 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | C5 | 89.3° | 94.9° |
| C3 | C2 | N2 | H1 | 118.3° | 120.0° |
| C3 | C2 | N2 | C12 | 168.0° | 155.0° |
| C2 | C3 | C4 | C11 | 87.3° | 84.7° |
| C2 | C3 | H3 | H2 | 118.8° | 120.1° |
| C3 | C2 | N2 | H10 | 69.7° | 25.0° |
| C3 | C4 | C5 | C11 | 177.2° | 179.7° |
| C3 | C4 | C5 | N1 | 177.8° | 179.9° |
| C3 | C4 | C11 | C10 | 3.6° | 0.0° |
| C4 | C3 | C2 | N2 | 58.9° | 65.0° |
| C3 | C4 | C11 | C6 | 178.1° | 179.9° |
| C4 | C3 | C2 | H1 | 60.2° | 55.0° |
| C4 | C3 | H3 | H2 | 118.9° | 119.9° |
| C3 | C4 | C5 | H4 | 2.3° | 0.1° |
| C4 | C5 | N1 | H4 | 180.0° | 179.9° |
| C4 | C5 | N1 | C6 | 0.1° | 0.0° |
| C5 | C4 | C11 | C10 | 179.1° | 179.7° |
| C5 | C4 | C11 | C6 | 0.8° | 0.3° |
| C5 | C4 | C3 | H3 | 31.1° | 145.0° |
| C5 | C4 | C3 | H2 | 150.4° | 25.1° |
| C4 | C5 | N1 | H5 | 179.9° | 180.0° |
| C5 | N1 | C6 | H5 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 179.5° | 179.8° |
| N1 | C5 | C4 | C11 | 0.6° | 0.2° |
| C5 | N1 | C6 | C11 | 0.4° | 0.2° |
| N1 | C6 | C7 | C11 | 179.0° | 179.6° |
| N1 | C6 | C7 | C8 | 179.2° | 179.5° |
| N1 | C6 | C11 | C10 | 179.4° | 179.7° |
| N1 | C6 | C11 | C4 | 0.8° | 0.3° |
| C6 | N1 | C5 | H4 | 179.9° | 180.0° |
| N1 | C6 | C7 | H6 | 0.8° | 0.5° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.1° |
| C7 | C6 | C11 | C10 | 1.4° | 0.0° |
| C7 | C6 | C11 | C4 | 180.0° | 180.0° |
| C7 | C6 | N1 | H5 | 0.4° | 0.2° |
| C6 | C7 | C8 | H7 | 178.3° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C8 | C7 | C6 | C11 | 1.8° | 0.0° |
| C7 | C8 | C9 | H8 | 178.8° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C7 | H6 | 178.3° | 179.9° |
| C8 | C9 | C10 | H9 | 179.3° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C4 | 179.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.8° | 0.1° |
| C10 | C9 | C8 | H7 | 178.7° | 179.9° |
| C10 | C11 | C4 | C6 | 178.3° | 179.9° |
| C11 | C10 | C9 | H8 | 179.3° | 179.9° |
| C2 | N2 | C12 | H10 | 122.3° | 180.0° |
| C2 | N2 | C12 | N3 | 178.7° | 0.0° |
| C2 | N2 | C12 | C17 | 0.4° | 179.7° |
| N2 | C2 | C3 | H3 | 61.5° | 55.0° |
| N2 | C2 | C3 | H2 | 179.2° | 175.0° |
| N2 | C12 | N3 | C17 | 178.4° | 179.7° |
| N2 | C12 | N3 | C13 | 179.9° | 180.0° |
| N2 | C12 | C17 | C16 | 1.9° | 0.7° |
| N2 | C12 | C17 | C14 | 179.4° | 179.8° |
| C12 | N2 | C2 | H1 | 49.7° | 35.0° |
| C12 | N3 | C13 | N4 | 0.1° | 0.0° |
| N3 | C12 | C17 | C16 | 179.9° | 179.6° |
| N3 | C12 | C17 | C14 | 2.4° | 0.5° |
| N3 | C12 | N2 | H10 | 59.0° | 180.0° |
| C12 | N3 | C13 | H11 | 179.9° | 180.0° |
| N3 | C13 | N4 | H11 | 180.0° | 179.9° |
| N3 | C13 | N4 | C14 | 1.0° | 0.0° |
| C13 | N3 | C12 | C17 | 1.6° | 0.2° |
| C13 | N4 | C14 | N5 | 179.1° | 180.0° |
| C13 | N4 | C14 | C17 | 0.0° | 0.3° |
| N4 | C14 | N5 | C17 | 179.2° | 179.7° |
| N4 | C14 | N5 | C15 | 179.2° | 180.0° |
| N4 | C14 | C17 | C16 | 179.8° | 179.9° |
| N4 | C14 | C17 | C12 | 1.6° | 0.6° |
| C14 | N4 | C13 | H11 | 179.1° | 179.9° |
| N4 | C14 | N5 | H12 | 0.8° | 0.0° |
| C14 | N5 | C15 | H12 | 180.0° | 180.0° |
| C14 | N5 | C15 | C16 | 2.0° | 0.1° |
| N5 | C14 | C17 | C16 | 0.6° | 0.4° |
| N5 | C14 | C17 | C12 | 177.6° | 179.7° |
| C14 | N5 | C15 | H13 | 178.0° | 180.0° |
| N5 | C15 | C16 | H13 | 180.0° | 180.0° |
| N5 | C15 | C16 | C17 | 1.6° | 0.2° |
| C15 | N5 | C14 | C17 | 1.6° | 0.3° |
| N5 | C15 | C16 | H14 | 178.4° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 178.2° | 179.5° |
| C15 | C16 | C17 | C14 | 0.6° | 0.4° |
| C16 | C15 | N5 | H12 | 178.0° | 180.0° |
| C16 | C17 | C12 | C14 | 177.5° | 179.0° |
| C17 | C16 | C15 | H13 | 178.4° | 179.8° |
| C11 | C4 | C3 | H3 | 152.3° | 35.3° |
| C11 | C4 | C3 | H2 | 33.0° | 155.2° |
| C11 | C4 | C5 | H4 | 179.4° | 179.8° |
| C4 | C11 | C10 | H9 | 1.0° | 0.1° |
| C17 | C12 | N2 | H10 | 122.7° | 0.3° |
| C12 | C17 | C16 | H14 | 1.8° | 0.6° |
| C11 | C6 | N1 | H5 | 179.5° | 179.8° |
| C11 | C6 | C7 | H6 | 178.2° | 179.9° |
| C6 | C11 | C10 | H9 | 179.2° | 180.0° |
| C17 | C14 | N5 | H12 | 178.4° | 179.8° |
| C14 | C17 | C16 | H14 | 179.4° | 179.8° |
| H1 | C2 | C3 | H3 | 179.4° | 175.0° |
| H1 | C2 | C3 | H2 | 60.2° | 65.0° |
| H1 | C2 | N2 | H10 | 172.0° | 145.0° |
| H4 | C5 | N1 | H5 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 1.7° | 0.0° |
| H7 | C8 | C9 | H8 | 1.3° | 0.1° |
| H8 | C9 | C10 | H9 | 0.7° | 0.0° |
| H12 | N5 | C15 | H13 | 2.0° | 0.0° |
| H13 | C15 | C16 | H14 | 1.6° | 0.1° |
