A1IO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N5 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N5 | C5 | sing | 1.47Å | 1.48Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 108.3° | 109.5° |
| O2 | C2 | C3 | 112.3° | 109.5° |
| O2 | C2 | H3 | 109.0° | 109.5° |
| C2 | O2 | H14 | 109.5° | 114.0° |
| C2 | C1 | N5 | 110.9° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.3° |
| C2 | C1 | H1 | 109.1° | 109.4° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| C1 | C2 | H3 | 107.8° | 109.5° |
| C1 | N5 | C5 | 112.1° | 111.2° |
| N5 | C1 | H1 | 109.1° | 109.5° |
| N5 | C1 | H2 | 109.1° | 109.5° |
| C1 | N5 | H15 | 108.8° | 111.0° |
| C2 | C3 | O3 | 112.3° | 109.6° |
| C2 | C3 | C4 | 107.7° | 109.2° |
| C3 | C2 | H3 | 108.1° | 109.5° |
| C2 | C3 | H4 | 109.3° | 109.5° |
| N5 | C5 | C4 | 108.9° | 109.5° |
| N5 | C5 | C6 | 106.4° | 109.4° |
| N5 | C5 | C7 | 112.4° | 109.5° |
| C5 | N5 | H15 | 108.8° | 111.0° |
| O3 | C3 | C4 | 108.2° | 109.6° |
| O3 | C3 | H4 | 110.2° | 109.5° |
| C3 | O3 | H17 | 109.5° | 114.0° |
| C3 | C4 | C5 | 114.0° | 109.3° |
| C3 | C4 | O4 | 109.8° | 109.5° |
| C4 | C3 | H4 | 109.0° | 109.6° |
| C3 | C4 | H5 | 106.8° | 109.5° |
| O6 | C6 | C5 | 111.7° | 109.5° |
| O6 | C6 | H6 | 108.9° | 109.5° |
| O6 | C6 | H7 | 108.9° | 109.4° |
| C6 | O6 | H19 | 109.5° | 114.0° |
| C4 | C5 | C6 | 112.0° | 109.5° |
| C4 | C5 | C7 | 108.8° | 109.5° |
| C5 | C4 | O4 | 110.9° | 109.5° |
| C5 | C4 | H5 | 107.0° | 109.6° |
| C6 | C5 | C7 | 108.5° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | C6 | H7 | 108.9° | 109.5° |
| C5 | C7 | C8 | 112.4° | 109.5° |
| C5 | C7 | H8 | 108.7° | 109.4° |
| C5 | C7 | H9 | 108.8° | 109.4° |
| C7 | C8 | C9 | 111.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | H10 | 108.9° | 109.5° |
| C7 | C8 | H11 | 108.9° | 109.5° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C8 | C9 | C14 | 122.8° | 120.0° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C9 | C8 | H11 | 108.9° | 109.5° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H12 | 119.4° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C10 | C9 | C14 | 118.2° | 120.0° |
| C9 | C10 | H12 | 119.4° | 120.0° |
| O4 | C4 | H5 | 108.1° | 109.4° |
| C4 | O4 | H18 | 109.5° | 114.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | H22 | 120.1° | 120.0° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | H20 | 119.5° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H21 | 120.1° | 120.0° |
| C13 | C12 | H22 | 120.1° | 120.0° |
| C13 | C14 | H20 | 119.4° | 120.0° |
| C14 | C13 | H21 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 123.8° | 120.0° |
| O2 | C2 | C1 | H3 | 117.8° | 120.1° |
| O2 | C2 | C1 | N5 | 178.6° | 179.1° |
| O2 | C2 | C3 | H3 | 120.3° | 120.1° |
| O2 | C2 | C3 | O3 | 64.4° | 62.4° |
| O2 | C2 | C3 | C4 | 176.6° | 177.6° |
| O2 | C2 | C1 | H1 | 58.3° | 60.9° |
| O2 | C2 | C1 | H2 | 61.2° | 59.1° |
| O2 | C2 | C3 | H4 | 58.3° | 57.6° |
| C2 | C1 | N5 | H1 | 120.2° | 120.0° |
| C2 | C1 | N5 | H2 | 120.2° | 120.0° |
| C1 | C2 | C3 | H3 | 118.2° | 119.9° |
| C2 | C1 | N5 | C5 | 57.9° | 61.8° |
| C1 | C2 | C3 | O3 | 174.1° | 177.6° |
| C1 | C2 | C3 | C4 | 55.1° | 57.6° |
| C2 | C1 | H1 | H2 | 119.4° | 119.9° |
| C1 | C2 | C3 | H4 | 63.2° | 62.4° |
| C1 | C2 | O2 | H14 | 180.0° | 60.0° |
| C2 | C1 | N5 | H15 | 62.5° | 62.4° |
| N5 | C1 | C2 | C3 | 57.6° | 59.2° |
| C1 | N5 | C5 | H15 | 120.4° | 124.1° |
| C1 | N5 | C5 | C4 | 56.3° | 61.8° |
| C1 | N5 | C5 | C6 | 177.2° | 178.2° |
| C1 | N5 | C5 | C7 | 64.2° | 58.2° |
| N5 | C1 | H1 | H2 | 119.4° | 120.1° |
| N5 | C1 | C2 | H3 | 60.7° | 60.7° |
| C2 | C3 | O3 | C4 | 118.7° | 119.7° |
| C2 | C3 | O3 | H4 | 122.1° | 120.1° |
| C2 | C3 | C4 | H4 | 118.5° | 119.9° |
| C2 | C3 | C4 | C5 | 56.3° | 57.6° |
| C2 | C3 | C4 | O4 | 178.6° | 177.6° |
| C3 | C2 | C1 | H1 | 177.8° | 179.2° |
| C3 | C2 | C1 | H2 | 62.6° | 60.9° |
| C2 | C3 | C4 | H5 | 61.7° | 62.4° |
| C3 | C2 | O2 | H14 | 56.9° | 179.9° |
| C2 | C3 | O3 | H17 | 180.0° | 59.9° |
| N5 | C5 | C4 | C3 | 56.6° | 59.2° |
| N5 | C5 | C6 | O6 | 59.8° | 53.5° |
| N5 | C5 | C4 | C6 | 117.4° | 119.9° |
| N5 | C5 | C4 | C7 | 122.7° | 120.0° |
| N5 | C5 | C6 | C7 | 121.1° | 120.0° |
| N5 | C5 | C7 | C8 | 51.3° | 54.2° |
| N5 | C5 | C4 | O4 | 178.9° | 179.2° |
| C5 | N5 | C1 | H1 | 178.1° | 178.2° |
| C5 | N5 | C1 | H2 | 62.3° | 58.2° |
| N5 | C5 | C4 | H5 | 61.2° | 60.8° |
| N5 | C5 | C6 | H6 | 179.9° | 173.5° |
| N5 | C5 | C6 | H7 | 60.6° | 66.5° |
| N5 | C5 | C7 | H8 | 69.2° | 65.8° |
| N5 | C5 | C7 | H9 | 171.7° | 174.2° |
| O3 | C3 | C4 | H4 | 119.9° | 120.2° |
| O3 | C3 | C4 | C5 | 177.9° | 177.6° |
| O3 | C3 | C4 | O4 | 57.0° | 62.5° |
| O3 | C3 | C2 | H3 | 55.9° | 57.6° |
| O3 | C3 | C4 | H5 | 59.9° | 57.6° |
| C3 | C4 | C5 | O4 | 124.5° | 120.0° |
| C3 | C4 | C5 | H5 | 117.9° | 120.0° |
| C3 | C4 | C5 | C6 | 174.0° | 179.2° |
| C3 | C4 | C5 | C7 | 66.1° | 60.8° |
| C3 | C4 | O4 | H5 | 116.1° | 120.1° |
| C4 | C3 | C2 | H3 | 63.1° | 62.3° |
| C4 | C3 | O3 | H17 | 61.3° | 179.7° |
| C3 | C4 | O4 | H18 | 180.0° | 59.9° |
| O6 | C6 | C5 | C4 | 59.1° | 173.4° |
| O6 | C6 | C5 | H6 | 120.3° | 120.0° |
| O6 | C6 | C5 | H7 | 120.3° | 120.0° |
| O6 | C6 | C5 | C7 | 179.1° | 66.5° |
| O6 | C6 | H6 | H7 | 118.9° | 119.9° |
| C4 | C5 | C6 | C7 | 120.0° | 120.0° |
| C4 | C5 | C7 | C8 | 171.9° | 174.2° |
| C5 | C4 | O4 | H5 | 117.0° | 120.1° |
| C5 | C4 | C3 | H4 | 62.2° | 62.2° |
| C4 | C5 | C6 | H6 | 61.2° | 66.6° |
| C4 | C5 | C6 | H7 | 179.4° | 53.5° |
| C4 | C5 | C7 | H8 | 51.4° | 54.2° |
| C4 | C5 | C7 | H9 | 67.7° | 65.8° |
| C4 | C5 | N5 | H15 | 64.1° | 62.3° |
| C5 | C4 | O4 | H18 | 53.2° | 179.8° |
| C6 | C5 | C7 | C8 | 66.1° | 65.8° |
| C6 | C5 | C4 | O4 | 61.5° | 60.9° |
| C6 | C5 | C4 | H5 | 56.2° | 59.2° |
| C5 | C6 | H6 | H7 | 119.0° | 120.0° |
| C6 | C5 | C7 | H8 | 173.4° | 174.2° |
| C6 | C5 | C7 | H9 | 54.3° | 54.2° |
| C6 | C5 | N5 | H15 | 56.8° | 57.6° |
| C5 | C6 | O6 | H19 | 180.0° | 180.0° |
| C5 | C7 | C8 | H8 | 120.4° | 120.0° |
| C5 | C7 | C8 | H9 | 120.5° | 120.0° |
| C5 | C7 | C8 | C9 | 174.9° | 174.4° |
| C7 | C5 | C4 | O4 | 58.3° | 59.1° |
| C7 | C5 | C4 | H5 | 176.0° | 179.2° |
| C7 | C5 | C6 | H6 | 58.8° | 53.5° |
| C7 | C5 | C6 | H7 | 60.5° | 173.5° |
| C5 | C7 | H8 | H9 | 118.7° | 120.0° |
| C5 | C7 | C8 | H10 | 64.8° | 65.6° |
| C5 | C7 | C8 | H11 | 54.5° | 54.4° |
| C7 | C5 | N5 | H15 | 175.4° | 177.6° |
| C7 | C8 | C9 | H10 | 120.3° | 120.0° |
| C7 | C8 | C9 | H11 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 163.7° | 89.8° |
| C7 | C8 | C9 | C14 | 19.4° | 90.0° |
| C8 | C7 | H8 | H9 | 118.6° | 120.0° |
| C7 | C8 | H10 | H11 | 118.9° | 120.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C10 | C14 | 177.1° | 179.8° |
| C8 | C9 | C14 | C13 | 177.7° | 180.0° |
| C9 | C8 | C7 | H8 | 54.4° | 54.5° |
| C9 | C8 | C7 | H9 | 64.7° | 65.6° |
| C9 | C8 | H10 | H11 | 118.9° | 120.0° |
| C8 | C9 | C10 | H12 | 0.5° | 0.1° |
| C8 | C9 | C14 | H20 | 2.3° | 0.0° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 3.5° | 0.2° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C10 | C11 | C12 | H22 | 179.1° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C14 | C13 | 5.4° | 0.2° |
| C10 | C9 | C8 | H10 | 76.0° | 150.2° |
| C10 | C9 | C8 | H11 | 43.3° | 30.3° |
| C9 | C10 | C11 | H13 | 179.6° | 180.0° |
| C10 | C9 | C14 | H20 | 174.6° | 179.8° |
| O4 | C4 | C3 | H4 | 62.9° | 57.7° |
| C11 | C12 | C13 | H22 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 1.0° | 0.2° |
| C12 | C11 | C10 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | H21 | 179.0° | 179.7° |
| C9 | C14 | C13 | C12 | 4.3° | 0.0° |
| C9 | C14 | C13 | H20 | 180.0° | 180.0° |
| C14 | C9 | C8 | H10 | 100.9° | 30.0° |
| C14 | C9 | C8 | H11 | 139.8° | 149.9° |
| C14 | C9 | C10 | H12 | 176.5° | 179.7° |
| C9 | C14 | C13 | H21 | 175.7° | 179.9° |
| C12 | C13 | C14 | H21 | 180.0° | 179.9° |
| C13 | C12 | C11 | H13 | 179.2° | 179.8° |
| C12 | C13 | C14 | H20 | 175.7° | 180.0° |
| C14 | C13 | C12 | H22 | 179.0° | 180.0° |
| H1 | C1 | C2 | H3 | 59.5° | 59.3° |
| H1 | C1 | N5 | H15 | 57.7° | 57.6° |
| H2 | C1 | C2 | H3 | 179.1° | 179.2° |
| H2 | C1 | N5 | H15 | 177.3° | 177.6° |
| H3 | C2 | C3 | H4 | 178.6° | 177.7° |
| H3 | C2 | O2 | H14 | 62.9° | 60.1° |
| H4 | C3 | C4 | H5 | 179.8° | 177.7° |
| H4 | C3 | O3 | H17 | 57.9° | 60.1° |
| H5 | C4 | O4 | H18 | 63.9° | 60.1° |
| H6 | C6 | O6 | H19 | 59.6° | 60.0° |
| H7 | C6 | O6 | H19 | 59.7° | 60.0° |
| H8 | C7 | C8 | H10 | 174.7° | 174.5° |
| H8 | C7 | C8 | H11 | 65.9° | 65.6° |
| H9 | C7 | C8 | H10 | 55.6° | 54.4° |
| H9 | C7 | C8 | H11 | 174.9° | 174.3° |
| H12 | C10 | C11 | H13 | 0.4° | 0.1° |
| H13 | C11 | C12 | H22 | 0.8° | 0.0° |
| H20 | C14 | C13 | H21 | 4.2° | 0.0° |
| H21 | C13 | C12 | H22 | 1.0° | 0.1° |
