A1CS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.42Å | |
| O04 | C03 | doub | 1.21Å | 1.21Å | |
| O02 | C03 | sing | 1.34Å | 1.36Å | |
| C03 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | sing | 1.54Å | 1.51Å | |
| C05 | C09 | sing | 1.51Å | 1.55Å | |
| O10 | C09 | doub | 1.21Å | 1.20Å | |
| C06 | C07 | sing | 1.55Å | 1.52Å | |
| C09 | C08 | sing | 1.52Å | 1.51Å | |
| C07 | C08 | sing | 1.55Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.8° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O04 | C03 | O02 | 119.9° | 120.0° |
| O04 | C03 | C05 | 127.1° | 120.0° |
| O02 | C03 | C05 | 113.0° | 120.0° |
| C03 | C05 | C06 | 113.8° | 110.0° |
| C03 | C05 | C09 | 109.3° | 110.0° |
| C03 | C05 | H4 | 110.4° | 109.9° |
| C06 | C05 | C09 | 102.4° | 106.9° |
| C05 | C06 | C07 | 105.0° | 103.7° |
| C06 | C05 | H4 | 110.6° | 110.0° |
| C05 | C06 | H5 | 110.6° | 110.6° |
| C05 | C06 | H6 | 110.6° | 110.6° |
| C05 | C09 | O10 | 125.7° | 126.4° |
| C05 | C09 | C08 | 108.2° | 107.3° |
| C09 | C05 | H4 | 110.0° | 110.0° |
| O10 | C09 | C08 | 126.0° | 126.3° |
| C06 | C07 | C08 | 105.1° | 102.3° |
| C07 | C06 | H5 | 110.6° | 110.6° |
| C07 | C06 | H6 | 110.6° | 110.6° |
| C06 | C07 | H7 | 110.6° | 110.9° |
| C06 | C07 | H8 | 110.6° | 110.8° |
| C09 | C08 | C07 | 105.6° | 104.4° |
| C09 | C08 | H9 | 110.4° | 110.4° |
| C09 | C08 | H10 | 110.5° | 110.6° |
| C08 | C07 | H7 | 110.5° | 110.9° |
| C08 | C07 | H8 | 110.5° | 110.9° |
| C07 | C08 | H9 | 110.5° | 110.5° |
| C07 | C08 | H10 | 110.4° | 110.4° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 110.6° |
| H7 | C07 | H8 | 109.5° | 110.9° |
| H9 | C08 | H10 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 45.0° | 0.0° |
| C01 | O02 | C03 | C05 | 133.9° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O04 | C03 | O02 | C05 | 178.9° | 180.0° |
| O04 | C03 | C05 | C06 | 32.0° | 0.0° |
| O04 | C03 | C05 | C09 | 145.8° | 117.4° |
| O04 | C03 | C05 | H4 | 93.1° | 121.3° |
| O02 | C03 | C05 | C06 | 149.2° | 180.0° |
| O02 | C03 | C05 | C09 | 35.5° | 62.6° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C05 | H4 | 85.7° | 58.8° |
| C03 | C05 | C06 | C09 | 117.8° | 119.3° |
| C03 | C05 | C06 | H4 | 125.0° | 121.2° |
| C03 | C05 | C09 | H4 | 121.4° | 121.3° |
| C03 | C05 | C09 | O10 | 36.7° | 61.0° |
| C03 | C05 | C06 | C07 | 153.7° | 142.5° |
| C03 | C05 | C09 | C08 | 144.6° | 119.0° |
| C03 | C05 | C06 | H5 | 87.0° | 99.0° |
| C03 | C05 | C06 | H6 | 34.4° | 23.9° |
| C06 | C05 | C09 | H4 | 117.6° | 119.4° |
| C06 | C05 | C09 | O10 | 157.7° | 179.7° |
| C05 | C06 | C07 | H5 | 119.3° | 118.5° |
| C05 | C06 | C07 | H6 | 119.3° | 118.6° |
| C06 | C05 | C09 | C08 | 23.6° | 0.3° |
| C05 | C06 | C07 | C08 | 35.6° | 37.1° |
| C05 | C06 | H5 | H6 | 122.1° | 122.9° |
| C05 | C06 | C07 | H7 | 83.7° | 81.1° |
| C05 | C06 | C07 | H8 | 154.9° | 155.3° |
| C05 | C09 | O10 | C08 | 178.5° | 179.9° |
| C09 | C05 | C06 | C07 | 35.9° | 23.1° |
| C05 | C09 | C08 | C07 | 2.3° | 23.8° |
| C09 | C05 | C06 | H5 | 155.2° | 141.7° |
| C09 | C05 | C06 | H6 | 83.4° | 95.4° |
| C05 | C09 | C08 | H9 | 121.7° | 142.6° |
| C05 | C09 | C08 | H10 | 117.1° | 95.0° |
| O10 | C09 | C08 | C07 | 179.0° | 156.3° |
| O10 | C09 | C05 | H4 | 84.7° | 60.3° |
| O10 | C09 | C08 | H9 | 59.6° | 37.5° |
| O10 | C09 | C08 | H10 | 61.6° | 84.9° |
| C06 | C07 | C08 | C09 | 20.1° | 37.6° |
| C06 | C07 | C08 | H7 | 119.3° | 118.2° |
| C06 | C07 | C08 | H8 | 119.3° | 118.2° |
| C07 | C06 | C05 | H4 | 81.3° | 96.3° |
| C07 | C06 | H5 | H6 | 122.0° | 122.8° |
| C06 | C07 | H7 | H8 | 122.1° | 123.5° |
| C06 | C07 | C08 | H9 | 99.3° | 156.4° |
| C06 | C07 | C08 | H10 | 139.5° | 81.3° |
| C09 | C08 | C07 | H9 | 119.4° | 118.7° |
| C09 | C08 | C07 | H10 | 119.4° | 118.9° |
| C08 | C09 | C05 | H4 | 94.0° | 119.8° |
| C09 | C08 | C07 | H7 | 99.2° | 80.6° |
| C09 | C08 | C07 | H8 | 139.4° | 155.8° |
| C09 | C08 | H9 | H10 | 121.8° | 122.6° |
| C08 | C07 | C06 | H5 | 154.9° | 155.7° |
| C08 | C07 | C06 | H6 | 83.7° | 81.5° |
| C08 | C07 | H7 | H8 | 122.0° | 123.6° |
| C07 | C08 | H9 | H10 | 121.8° | 122.4° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H5 | 38.0° | 22.3° |
| H4 | C05 | C06 | H6 | 159.4° | 145.1° |
| H5 | C06 | C07 | H7 | 35.6° | 37.4° |
| H5 | C06 | C07 | H8 | 85.8° | 86.1° |
| H6 | C06 | C07 | H7 | 157.0° | 160.3° |
| H6 | C06 | C07 | H8 | 35.6° | 36.7° |
| H7 | C07 | C08 | H9 | 141.4° | 38.1° |
| H7 | C07 | C08 | H10 | 20.2° | 160.5° |
| H8 | C07 | C08 | H9 | 20.0° | 85.5° |
| H8 | C07 | C08 | H10 | 101.2° | 36.9° |
