A1IB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.48Å | |
| C1 | O | sing | 1.45Å | 1.46Å | |
| O | C2 | sing | 1.34Å | 1.33Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.44Å | |
| C3 | C4 | sing | 1.54Å | 1.57Å | |
| C4 | C5 | sing | 1.54Å | 1.57Å | |
| C6 | C5 | sing | 1.57Å | 1.58Å | |
| C3 | C6 | sing | 1.55Å | 1.57Å | |
| C7 | C5 | sing | 1.55Å | 1.58Å | |
| C3 | C7 | sing | 1.55Å | 1.58Å | |
| C5 | C8 | sing | 1.51Å | 1.45Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O2 | doub | 1.21Å | 1.21Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | CL1 | sing | 1.80Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 108.8° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.5° |
| C | C1 | H3 | 109.6° | 109.5° |
| C | C1 | H4 | 109.7° | 109.5° |
| C1 | O | C2 | 116.3° | 117.0° |
| O | C1 | H3 | 109.6° | 109.5° |
| O | C1 | H4 | 109.6° | 109.4° |
| O | C2 | O1 | 121.9° | 120.0° |
| O | C2 | C3 | 110.7° | 120.0° |
| O1 | C2 | C3 | 127.4° | 120.0° |
| C2 | C3 | C4 | 124.8° | 129.0° |
| C2 | C3 | C6 | 127.5° | 129.1° |
| C2 | C3 | C7 | 128.1° | 129.0° |
| C3 | C4 | C5 | 74.1° | 78.9° |
| C4 | C3 | C6 | 88.4° | 84.5° |
| C4 | C3 | C7 | 87.4° | 84.5° |
| C3 | C4 | H6 | 117.4° | 114.9° |
| C3 | C4 | H5 | 117.4° | 115.0° |
| C4 | C5 | C6 | 88.2° | 83.8° |
| C4 | C5 | C7 | 87.2° | 84.5° |
| C4 | C5 | C8 | 124.5° | 129.0° |
| C5 | C4 | H6 | 117.4° | 114.9° |
| C5 | C4 | H5 | 117.4° | 115.0° |
| C5 | C6 | C3 | 73.7° | 77.9° |
| C6 | C5 | C7 | 87.4° | 83.8° |
| C6 | C5 | C8 | 127.5° | 129.3° |
| C5 | C6 | H8 | 117.5° | 115.0° |
| C5 | C6 | H7 | 117.5° | 115.0° |
| C6 | C3 | C7 | 87.6° | 84.5° |
| C3 | C6 | H8 | 117.5° | 114.6° |
| C3 | C6 | H7 | 117.6° | 115.9° |
| C5 | C7 | C3 | 73.5° | 78.6° |
| C7 | C5 | C8 | 128.7° | 129.9° |
| C5 | C7 | H10 | 117.6° | 114.9° |
| C5 | C7 | H9 | 117.5° | 115.0° |
| C3 | C7 | H10 | 117.6° | 115.0° |
| C3 | C7 | H9 | 117.6° | 115.0° |
| C5 | C8 | C9 | 114.6° | 119.9° |
| C5 | C8 | O2 | 124.1° | 120.0° |
| C9 | C8 | O2 | 121.3° | 120.0° |
| C8 | C9 | H11 | 109.4° | 109.4° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | CL1 | 109.5° | 109.4° |
| H6 | C4 | H5 | 109.5° | 113.8° |
| H8 | C6 | H7 | 109.5° | 113.8° |
| H10 | C7 | H9 | 109.5° | 113.9° |
| H2 | C | H | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | CL1 | 109.5° | 109.4° |
| H12 | C9 | CL1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H3 | 119.9° | 120.0° |
| C | C1 | O | H4 | 119.9° | 120.0° |
| C | C1 | O | C2 | 85.8° | 180.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C | C1 | H3 | H4 | 120.3° | 120.0° |
| C1 | O | C2 | O1 | 1.3° | 0.1° |
| C1 | O | C2 | C3 | 179.7° | 180.0° |
| O | C1 | C | H2 | 180.0° | 60.0° |
| O | C1 | C | H | 60.0° | 180.0° |
| O | C1 | C | H1 | 60.0° | 60.0° |
| O | C1 | H3 | H4 | 120.3° | 120.0° |
| O | C2 | O1 | C3 | 178.8° | 179.9° |
| O | C2 | C3 | C4 | 37.1° | 180.0° |
| O | C2 | C3 | C6 | 156.6° | 60.0° |
| O | C2 | C3 | C7 | 81.2° | 60.1° |
| C2 | O | C1 | H3 | 154.3° | 60.0° |
| C2 | O | C1 | H4 | 34.1° | 59.9° |
| O1 | C2 | C3 | C4 | 141.8° | 0.1° |
| O1 | C2 | C3 | C6 | 22.4° | 119.9° |
| O1 | C2 | C3 | C7 | 99.8° | 119.9° |
| C2 | C3 | C4 | C6 | 136.2° | 137.6° |
| C2 | C3 | C4 | C7 | 136.1° | 137.4° |
| C2 | C3 | C4 | C5 | 179.4° | 179.3° |
| C2 | C3 | C6 | C5 | 177.4° | 179.8° |
| C2 | C3 | C6 | C7 | 138.2° | 137.6° |
| C2 | C3 | C7 | C5 | 177.9° | 179.2° |
| C2 | C3 | C4 | H6 | 66.4° | 68.2° |
| C2 | C3 | C4 | H5 | 67.5° | 66.8° |
| C2 | C3 | C6 | H8 | 64.4° | 68.0° |
| C2 | C3 | C6 | H7 | 69.6° | 67.8° |
| C2 | C3 | C7 | H10 | 69.1° | 66.8° |
| C2 | C3 | C7 | H9 | 65.0° | 68.5° |
| C3 | C4 | C5 | H6 | 113.1° | 112.4° |
| C3 | C4 | C5 | H5 | 113.1° | 112.5° |
| C4 | C3 | C6 | C5 | 43.1° | 42.4° |
| C4 | C3 | C6 | C7 | 87.5° | 85.0° |
| C4 | C3 | C7 | C5 | 44.2° | 41.8° |
| C3 | C4 | C5 | C8 | 179.0° | 179.4° |
| C3 | C4 | H6 | H5 | 137.2° | 135.6° |
| C4 | C3 | C6 | H8 | 69.9° | 154.6° |
| C4 | C3 | C6 | H7 | 156.0° | 69.7° |
| C4 | C3 | C7 | H10 | 157.1° | 70.6° |
| C4 | C3 | C7 | H9 | 68.7° | 154.1° |
| C4 | C5 | C6 | C7 | 87.3° | 85.1° |
| C4 | C5 | C6 | C8 | 133.7° | 136.7° |
| C4 | C5 | C7 | C8 | 133.5° | 138.0° |
| C4 | C5 | C8 | C9 | 75.1° | 180.0° |
| C4 | C5 | C8 | O2 | 103.5° | 0.0° |
| C5 | C4 | H6 | H5 | 137.2° | 135.5° |
| C4 | C5 | C6 | H8 | 70.0° | 154.1° |
| C4 | C5 | C6 | H7 | 156.0° | 70.7° |
| C4 | C5 | C7 | H10 | 157.0° | 70.6° |
| C4 | C5 | C7 | H9 | 68.8° | 154.3° |
| C5 | C6 | C3 | H8 | 113.0° | 112.2° |
| C5 | C6 | C3 | H7 | 113.0° | 112.1° |
| C6 | C5 | C7 | C8 | 138.1° | 137.6° |
| C5 | C6 | C3 | C7 | 44.4° | 42.6° |
| C6 | C5 | C8 | C9 | 43.7° | 61.2° |
| C6 | C5 | C8 | O2 | 137.8° | 118.7° |
| C6 | C5 | C4 | H6 | 70.0° | 70.0° |
| C6 | C5 | C4 | H5 | 156.2° | 155.0° |
| C5 | C6 | H8 | H7 | 137.5° | 135.7° |
| C6 | C5 | C7 | H10 | 68.7° | 154.9° |
| C6 | C5 | C7 | H9 | 157.2° | 69.9° |
| C3 | C6 | C5 | C8 | 176.7° | 179.2° |
| C6 | C3 | C4 | H6 | 69.9° | 69.3° |
| C6 | C3 | C4 | H5 | 156.3° | 155.6° |
| C3 | C6 | H8 | H7 | 137.5° | 136.7° |
| C6 | C3 | C7 | H10 | 68.6° | 155.6° |
| C6 | C3 | C7 | H9 | 157.2° | 69.2° |
| C5 | C7 | C3 | H10 | 112.9° | 112.4° |
| C5 | C7 | C3 | H9 | 112.9° | 112.4° |
| C7 | C5 | C8 | C9 | 166.5° | 58.9° |
| C7 | C5 | C8 | O2 | 15.0° | 121.2° |
| C7 | C5 | C4 | H6 | 157.4° | 154.3° |
| C7 | C5 | C4 | H5 | 68.7° | 70.7° |
| C7 | C5 | C6 | H8 | 157.3° | 69.0° |
| C7 | C5 | C6 | H7 | 68.7° | 155.8° |
| C5 | C7 | H10 | H9 | 137.6° | 135.6° |
| C3 | C7 | C5 | C8 | 177.6° | 179.8° |
| C7 | C3 | C4 | H6 | 157.5° | 154.3° |
| C7 | C3 | C4 | H5 | 68.6° | 70.6° |
| C7 | C3 | C6 | H8 | 157.4° | 69.6° |
| C7 | C3 | C6 | H7 | 68.6° | 154.7° |
| C3 | C7 | H10 | H9 | 137.6° | 135.8° |
| C5 | C8 | C9 | O2 | 178.6° | 180.0° |
| C8 | C5 | C4 | H6 | 65.9° | 66.9° |
| C8 | C5 | C4 | H5 | 67.9° | 68.1° |
| C8 | C5 | C6 | H8 | 63.8° | 69.1° |
| C8 | C5 | C6 | H7 | 70.3° | 66.0° |
| C8 | C5 | C7 | H10 | 69.4° | 67.4° |
| C8 | C5 | C7 | H9 | 64.7° | 67.7° |
| C5 | C8 | C9 | H11 | 178.6° | 60.1° |
| C5 | C8 | C9 | H12 | 61.4° | 60.0° |
| C5 | C8 | C9 | CL1 | 58.6° | 180.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.1° |
| C8 | C9 | H11 | CL1 | 120.0° | 119.9° |
| C8 | C9 | H12 | CL1 | 120.0° | 120.0° |
| O2 | C8 | C9 | H11 | 0.0° | 119.9° |
| O2 | C8 | C9 | H12 | 120.0° | 120.0° |
| O2 | C8 | C9 | CL1 | 120.0° | 0.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H2 | C | C1 | H3 | 60.1° | 180.0° |
| H2 | C | C1 | H4 | 60.1° | 60.0° |
| H | C | C1 | H3 | 59.9° | 60.0° |
| H | C | C1 | H4 | 179.9° | 60.0° |
| H1 | C | C1 | H3 | 179.9° | 60.0° |
| H1 | C | C1 | H4 | 59.9° | NaN° |
| H11 | C9 | H12 | CL1 | 120.0° | 120.0° |
