A1CX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | C6 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C6 | 114.7° | 110.1° |
| C1 | C2 | C3 | 113.3° | 110.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.8° | 109.9° |
| O1 | C8 | C7 | 112.9° | 109.5° |
| O1 | C8 | H16 | 108.6° | 109.5° |
| O1 | C8 | H17 | 108.6° | 109.5° |
| C8 | O1 | H18 | 109.5° | 114.0° |
| C8 | C7 | N1 | 113.8° | 109.5° |
| C8 | C7 | H14 | 108.4° | 109.5° |
| C8 | C7 | H15 | 108.3° | 109.5° |
| C7 | C8 | H16 | 108.6° | 109.5° |
| C7 | C8 | H17 | 108.6° | 109.5° |
| C7 | N1 | C6 | 114.1° | 111.0° |
| C7 | N1 | H12 | 108.3° | 111.0° |
| N1 | C7 | H14 | 108.4° | 109.5° |
| N1 | C7 | H15 | 108.4° | 109.4° |
| N1 | C6 | C2 | 118.4° | 110.1° |
| N1 | C6 | C5 | 115.1° | 110.0° |
| N1 | C6 | H11 | 107.4° | 110.1° |
| C6 | N1 | H12 | 108.3° | 111.0° |
| C6 | C2 | C3 | 102.7° | 106.6° |
| C2 | C6 | C5 | 102.1° | 106.6° |
| C6 | C2 | H4 | 108.5° | 110.0° |
| C2 | C6 | H11 | 106.5° | 110.0° |
| C2 | C3 | C4 | 105.5° | 104.2° |
| C3 | C2 | H4 | 108.6° | 110.1° |
| C2 | C3 | H5 | 110.5° | 110.4° |
| C2 | C3 | H6 | 110.5° | 110.5° |
| C6 | C5 | C4 | 105.9° | 104.2° |
| C6 | C5 | H9 | 110.3° | 110.4° |
| C6 | C5 | H10 | 110.3° | 110.6° |
| C5 | C6 | H11 | 106.5° | 110.0° |
| C3 | C4 | C5 | 105.9° | 102.8° |
| C4 | C3 | H5 | 110.5° | 110.5° |
| C4 | C3 | H6 | 110.4° | 110.5° |
| C3 | C4 | H7 | 110.3° | 110.7° |
| C3 | C4 | H8 | 110.3° | 110.7° |
| C5 | C4 | H7 | 110.4° | 110.8° |
| C5 | C4 | H8 | 110.4° | 110.9° |
| C4 | C5 | H9 | 110.4° | 110.5° |
| C4 | C5 | H10 | 110.4° | 110.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 110.5° |
| H7 | C4 | H8 | 109.5° | 110.6° |
| H9 | C5 | H10 | 109.5° | 110.4° |
| H14 | C7 | H15 | 109.4° | 109.4° |
| H16 | C8 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C6 | N1 | 66.9° | 121.4° |
| C1 | C2 | C6 | C3 | 123.3° | 119.4° |
| C1 | C2 | C6 | H4 | 121.8° | 121.3° |
| C1 | C2 | C3 | H4 | 121.0° | 121.3° |
| C1 | C2 | C6 | C5 | 165.6° | 119.3° |
| C1 | C2 | C3 | C4 | 157.9° | 142.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 38.5° | 24.3° |
| C1 | C2 | C3 | H6 | 82.7° | 98.3° |
| C1 | C2 | C6 | H11 | 54.1° | 0.1° |
| O1 | C8 | C7 | H16 | 120.5° | 120.0° |
| O1 | C8 | C7 | H17 | 120.5° | 120.0° |
| O1 | C8 | C7 | N1 | 174.5° | 65.0° |
| O1 | C8 | C7 | H14 | 64.8° | 55.0° |
| O1 | C8 | C7 | H15 | 53.8° | 175.0° |
| O1 | C8 | H16 | H17 | 118.5° | 120.0° |
| C8 | C7 | N1 | H14 | 120.7° | 120.0° |
| C8 | C7 | N1 | H15 | 120.7° | 120.0° |
| C8 | C7 | N1 | C6 | 160.0° | 180.0° |
| C8 | C7 | N1 | H12 | 79.3° | 56.0° |
| C8 | C7 | H14 | H15 | 118.0° | 120.0° |
| C7 | C8 | H16 | H17 | 118.4° | 120.0° |
| C7 | C8 | O1 | H18 | 180.0° | 179.9° |
| C7 | N1 | C6 | H12 | 120.7° | 123.9° |
| C7 | N1 | C6 | C2 | 178.8° | 155.0° |
| C7 | N1 | C6 | C5 | 60.1° | 87.9° |
| C7 | N1 | C6 | H11 | 58.3° | 33.6° |
| N1 | C7 | H14 | H15 | 118.0° | 120.0° |
| N1 | C7 | C8 | H16 | 54.0° | 175.0° |
| N1 | C7 | C8 | H17 | 65.0° | 55.0° |
| N1 | C6 | C2 | C5 | 127.5° | 119.3° |
| N1 | C6 | C2 | H11 | 120.9° | 121.5° |
| N1 | C6 | C2 | C3 | 169.8° | 119.2° |
| N1 | C6 | C5 | H11 | 118.9° | 121.5° |
| N1 | C6 | C5 | C4 | 165.0° | 95.7° |
| N1 | C6 | C2 | H4 | 55.0° | 0.1° |
| N1 | C6 | C5 | H9 | 45.5° | 145.6° |
| N1 | C6 | C5 | H10 | 75.6° | 23.1° |
| C6 | N1 | C7 | H14 | 39.3° | 60.0° |
| C6 | N1 | C7 | H15 | 79.3° | 60.0° |
| C6 | C2 | C3 | H4 | 114.7° | 119.3° |
| C2 | C6 | C5 | H11 | 111.5° | 119.2° |
| C6 | C2 | C3 | C4 | 33.7° | 23.6° |
| C2 | C6 | C5 | C4 | 35.4° | 23.6° |
| C6 | C2 | C1 | H1 | 180.0° | 59.9° |
| C6 | C2 | C1 | H2 | 60.0° | 180.0° |
| C6 | C2 | C1 | H3 | 60.0° | 60.0° |
| C6 | C2 | C3 | H5 | 85.7° | 95.1° |
| C6 | C2 | C3 | H6 | 153.1° | 142.3° |
| C2 | C6 | C5 | H9 | 84.1° | 95.1° |
| C2 | C6 | C5 | H10 | 154.8° | 142.4° |
| C2 | C6 | N1 | H12 | 58.1° | 31.1° |
| C3 | C2 | C6 | C5 | 42.2° | 0.0° |
| C2 | C3 | C4 | H5 | 119.4° | 118.6° |
| C2 | C3 | C4 | H6 | 119.4° | 118.7° |
| C2 | C3 | C4 | C5 | 11.9° | 37.9° |
| C3 | C2 | C1 | H1 | 62.5° | 177.2° |
| C3 | C2 | C1 | H2 | 57.4° | 62.8° |
| C3 | C2 | C1 | H3 | 177.4° | 57.2° |
| C2 | C3 | H5 | H6 | 121.8° | 122.6° |
| C2 | C3 | C4 | H7 | 131.4° | 156.3° |
| C2 | C3 | C4 | H8 | 107.6° | 80.6° |
| C3 | C2 | C6 | H11 | 69.3° | 119.3° |
| C6 | C5 | C4 | C3 | 14.7° | 37.9° |
| C6 | C5 | C4 | H9 | 119.4° | 118.6° |
| C6 | C5 | C4 | H10 | 119.4° | 118.8° |
| C5 | C6 | C2 | H4 | 72.6° | 119.4° |
| C6 | C5 | C4 | H7 | 104.8° | 156.3° |
| C6 | C5 | C4 | H8 | 134.1° | 80.4° |
| C6 | C5 | H9 | H10 | 121.6° | 122.7° |
| C5 | C6 | N1 | H12 | 179.2° | 148.2° |
| C3 | C4 | C5 | H7 | 119.4° | 118.3° |
| C3 | C4 | C5 | H8 | 119.5° | 118.4° |
| C4 | C3 | C2 | H4 | 81.0° | 95.8° |
| C4 | C3 | H5 | H6 | 121.8° | 122.7° |
| C3 | C4 | H7 | H8 | 121.6° | 123.2° |
| C3 | C4 | C5 | H9 | 104.8° | 80.7° |
| C3 | C4 | C5 | H10 | 134.1° | 156.8° |
| C5 | C4 | C3 | H5 | 107.5° | 80.7° |
| C5 | C4 | C3 | H6 | 131.3° | 156.6° |
| C5 | C4 | H7 | H8 | 121.7° | 123.5° |
| C4 | C5 | H9 | H10 | 121.7° | 122.6° |
| C4 | C5 | C6 | H11 | 76.2° | 142.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 58.3° | 61.4° |
| H2 | C1 | C2 | H4 | 178.3° | 58.6° |
| H3 | C1 | C2 | H4 | 61.7° | 178.6° |
| H4 | C2 | C3 | H5 | 159.6° | 145.6° |
| H4 | C2 | C3 | H6 | 38.3° | 23.0° |
| H4 | C2 | C6 | H11 | 175.9° | 121.4° |
| H5 | C3 | C4 | H7 | 12.0° | 37.7° |
| H5 | C3 | C4 | H8 | 133.0° | 160.8° |
| H6 | C3 | C4 | H7 | 109.2° | 85.0° |
| H6 | C3 | C4 | H8 | 11.9° | 38.1° |
| H7 | C4 | C5 | H9 | 135.8° | 37.6° |
| H7 | C4 | C5 | H10 | 14.7° | 84.9° |
| H8 | C4 | C5 | H9 | 14.7° | 160.9° |
| H8 | C4 | C5 | H10 | 106.4° | 38.4° |
| H9 | C5 | C6 | H11 | 164.4° | 24.1° |
| H10 | C5 | C6 | H11 | 43.3° | 98.4° |
| H11 | C6 | N1 | H12 | 62.4° | 90.4° |
| H12 | N1 | C7 | H14 | 160.0° | 64.0° |
| H12 | N1 | C7 | H15 | 41.4° | 176.1° |
| H14 | C7 | C8 | H16 | 174.7° | 65.0° |
| H14 | C7 | C8 | H17 | 55.7° | 175.0° |
| H15 | C7 | C8 | H16 | 66.7° | 55.0° |
| H15 | C7 | C8 | H17 | 174.3° | 65.0° |
| H16 | C8 | O1 | H18 | 59.5° | 59.9° |
| H17 | C8 | O1 | H18 | 59.4° | 60.0° |
