A1AIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C05 | sing | 1.43Å | 1.46Å | |
| C05 | C04 | sing | 1.55Å | 1.28Å | |
| C05 | C06 | sing | 1.54Å | 1.58Å | |
| O10 | C04 | sing | 1.43Å | 1.39Å | |
| C04 | C03 | sing | 1.55Å | 1.65Å | |
| C06 | O07 | sing | 1.44Å | 1.54Å | |
| C03 | O07 | sing | 1.44Å | 1.31Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| O11 | C02 | sing | 1.43Å | 1.38Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C01 | O12 | sing | 1.43Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | O1 | sing | 1.43Å | 1.07Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| O09 | H9 | sing | 0.97Å | 0.95Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C05 | C04 | 109.8° | 110.5° |
| O09 | C05 | C06 | 109.8° | 110.5° |
| O09 | C05 | H6 | 110.2° | 110.5° |
| C05 | O09 | H9 | 109.5° | 114.0° |
| C04 | C05 | C06 | 105.1° | 104.1° |
| C05 | C04 | O10 | 110.0° | 110.6° |
| C05 | C04 | C03 | 105.3° | 104.0° |
| C05 | C04 | H5 | 112.9° | 110.5° |
| C04 | C05 | H6 | 113.2° | 110.6° |
| C05 | C06 | O07 | 105.5° | 104.8° |
| C06 | C05 | H6 | 108.6° | 110.5° |
| C05 | C06 | O1 | 111.0° | 110.4° |
| C05 | C06 | H8 | 106.7° | 110.4° |
| O10 | C04 | C03 | 110.0° | 110.5° |
| O10 | C04 | H5 | 111.0° | 110.5° |
| C04 | O10 | H10 | 109.5° | 114.0° |
| C04 | C03 | O07 | 105.3° | 104.8° |
| C04 | C03 | C02 | 110.0° | 110.4° |
| C04 | C03 | H4 | 108.4° | 110.4° |
| C03 | C04 | H5 | 107.5° | 110.5° |
| C06 | O07 | C03 | 105.0° | 105.3° |
| O07 | C06 | O1 | 111.0° | 110.4° |
| O07 | C06 | H8 | 107.1° | 110.4° |
| O07 | C03 | C02 | 109.6° | 110.4° |
| O07 | C03 | H4 | 113.5° | 110.4° |
| C03 | C02 | O11 | 107.7° | 109.5° |
| C03 | C02 | C01 | 112.5° | 109.5° |
| C03 | C02 | H3 | 108.9° | 109.5° |
| C02 | C03 | H4 | 109.9° | 110.3° |
| O11 | C02 | C01 | 108.0° | 109.5° |
| O11 | C02 | H3 | 111.0° | 109.5° |
| C02 | O11 | H11 | 109.5° | 114.0° |
| C02 | C01 | O12 | 108.4° | 109.5° |
| C02 | C01 | H1 | 109.7° | 109.5° |
| C02 | C01 | H2 | 109.7° | 109.5° |
| C01 | C02 | H3 | 108.7° | 109.4° |
| O12 | C01 | H1 | 109.8° | 109.5° |
| O12 | C01 | H2 | 109.7° | 109.5° |
| C01 | O12 | H12 | 109.5° | 114.1° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| O1 | C06 | H8 | 115.1° | 110.4° |
| C06 | O1 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C05 | C04 | C06 | 118.1° | 118.6° |
| O09 | C05 | C04 | H6 | 123.6° | 122.7° |
| O09 | C05 | C06 | H6 | 120.5° | 122.7° |
| O09 | C05 | C04 | O10 | 94.7° | 122.7° |
| O09 | C05 | C04 | C03 | 146.9° | 118.7° |
| O09 | C05 | C06 | O07 | 131.0° | 142.6° |
| O09 | C05 | C04 | H5 | 29.9° | 0.0° |
| O09 | C05 | C06 | O1 | 108.7° | 98.5° |
| O09 | C05 | C06 | H8 | 17.4° | 23.8° |
| C04 | C05 | C06 | H6 | 121.4° | 118.7° |
| C05 | C04 | O10 | C03 | 115.5° | 114.7° |
| C05 | C04 | O10 | H5 | 125.6° | 122.7° |
| C05 | C04 | C03 | H5 | 120.6° | 118.7° |
| C04 | C05 | C06 | O07 | 12.9° | 24.0° |
| C05 | C04 | C03 | O07 | 40.4° | 24.0° |
| C05 | C04 | C03 | C02 | 77.6° | 142.8° |
| C05 | C04 | C03 | H4 | 162.2° | 94.9° |
| C04 | C05 | C06 | O1 | 133.2° | 142.9° |
| C04 | C05 | C06 | H8 | 100.7° | 94.8° |
| C04 | C05 | O09 | H9 | 180.0° | 180.0° |
| C05 | C04 | O10 | H10 | 180.0° | 65.3° |
| C06 | C05 | C04 | O10 | 147.3° | 118.7° |
| C06 | C05 | C04 | C03 | 28.8° | 0.0° |
| C05 | C06 | O07 | O1 | 120.3° | 118.8° |
| C05 | C06 | O07 | H8 | 113.3° | 118.8° |
| C05 | C06 | O07 | C03 | 13.5° | 40.5° |
| C06 | C05 | C04 | H5 | 88.2° | 118.6° |
| C05 | C06 | O1 | H8 | 121.2° | 122.3° |
| C06 | C05 | O09 | H9 | 64.9° | 65.3° |
| C05 | C06 | O1 | H7 | 180.0° | 179.9° |
| O10 | C04 | C03 | H5 | 121.0° | 122.6° |
| O10 | C04 | C03 | O07 | 158.9° | 94.8° |
| O10 | C04 | C03 | C02 | 40.8° | 24.1° |
| O10 | C04 | C03 | H4 | 79.3° | 146.3° |
| O10 | C04 | C05 | H6 | 28.9° | 0.1° |
| C04 | C03 | O07 | C06 | 29.2° | 40.5° |
| C04 | C03 | O07 | C02 | 118.2° | 118.8° |
| C04 | C03 | O07 | H4 | 118.4° | 118.9° |
| C04 | C03 | C02 | H4 | 119.3° | 122.3° |
| C04 | C03 | C02 | O11 | 63.1° | 63.1° |
| C04 | C03 | C02 | C01 | 177.9° | 176.9° |
| C04 | C03 | C02 | H3 | 57.4° | 56.9° |
| C03 | C04 | C05 | H6 | 89.6° | 118.6° |
| C03 | C04 | O10 | H10 | 64.5° | 180.0° |
| C06 | O07 | C03 | C02 | 89.1° | 159.3° |
| C06 | O07 | C03 | H4 | 147.6° | 78.4° |
| O07 | C06 | C05 | H6 | 108.4° | 94.7° |
| O07 | C06 | O1 | H8 | 121.8° | 122.3° |
| O07 | C06 | O1 | H7 | 63.1° | 64.5° |
| O07 | C03 | C02 | H4 | 125.5° | 122.3° |
| O07 | C03 | C02 | O11 | 178.4° | 178.5° |
| O07 | C03 | C02 | C01 | 62.7° | 61.4° |
| O07 | C03 | C02 | H3 | 57.9° | 58.5° |
| O07 | C03 | C04 | H5 | 80.2° | 142.6° |
| C03 | O07 | C06 | O1 | 106.7° | 159.4° |
| C03 | O07 | C06 | H8 | 126.9° | 78.3° |
| C03 | C02 | O11 | C01 | 121.8° | 120.0° |
| C03 | C02 | O11 | H3 | 119.1° | 120.0° |
| C03 | C02 | C01 | H3 | 120.6° | 120.0° |
| C03 | C02 | C01 | O12 | 144.6° | 175.0° |
| C03 | C02 | C01 | H1 | 95.6° | 65.0° |
| C03 | C02 | C01 | H2 | 24.7° | 55.0° |
| C02 | C03 | C04 | H5 | 161.8° | 98.5° |
| C03 | C02 | O11 | H11 | 180.0° | 60.0° |
| O11 | C02 | C01 | H3 | 120.6° | 120.0° |
| O11 | C02 | C01 | O12 | 96.6° | 65.0° |
| O11 | C02 | C01 | H1 | 23.2° | 55.0° |
| O11 | C02 | C01 | H2 | 143.5° | 175.0° |
| O11 | C02 | C03 | H4 | 56.2° | 59.2° |
| C02 | C01 | O12 | H1 | 119.8° | 120.0° |
| C02 | C01 | O12 | H2 | 119.8° | 120.0° |
| C02 | C01 | H1 | H2 | 120.5° | 120.0° |
| C01 | C02 | C03 | H4 | 62.8° | 60.8° |
| C01 | C02 | O11 | H11 | 58.2° | 60.0° |
| C02 | C01 | O12 | H12 | 180.0° | 180.0° |
| O12 | C01 | H1 | H2 | 120.5° | 119.9° |
| O12 | C01 | C02 | H3 | 24.0° | 55.0° |
| H1 | C01 | C02 | H3 | 143.8° | 175.0° |
| H1 | C01 | O12 | H12 | 60.2° | 60.0° |
| H2 | C01 | C02 | H3 | 95.9° | 65.0° |
| H2 | C01 | O12 | H12 | 60.1° | 59.9° |
| H3 | C02 | C03 | H4 | 176.7° | 179.2° |
| H3 | C02 | O11 | H11 | 60.9° | 180.0° |
| H4 | C03 | C04 | H5 | 41.7° | 23.7° |
| H5 | C04 | C05 | H6 | 153.4° | 122.7° |
| H5 | C04 | O10 | H10 | 54.4° | 57.4° |
| H6 | C05 | C06 | O1 | 11.9° | 24.1° |
| H6 | C05 | C06 | H8 | 137.9° | 146.4° |
| H6 | C05 | O09 | H9 | 54.7° | 57.3° |
| H8 | C06 | O1 | H7 | 58.8° | 57.8° |






