A1APC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.47Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | O5 | sing | 1.43Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| O1S | S1 | doub | 1.42Å | 1.48Å | |
| O6 | C6 | sing | 1.43Å | 1.40Å | |
| O6 | S1 | sing | 1.52Å | 1.65Å | |
| S1 | O2S | doub | 1.42Å | 1.51Å | |
| S1 | O3S | sing | 1.52Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3S | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 108.9° | 109.6° |
| O3 | C3 | C4 | 106.6° | 109.5° |
| O3 | C3 | H3 | 109.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| O2 | C2 | C3 | 108.6° | 109.6° |
| O2 | C2 | C1 | 108.8° | 109.5° |
| O2 | C2 | H2 | 109.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 111.9° | 109.0° |
| C3 | C2 | C1 | 114.3° | 109.2° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.6° |
| C3 | C4 | C5 | 108.8° | 109.2° |
| C3 | C4 | O4 | 106.5° | 109.5° |
| C4 | C3 | H3 | 110.1° | 109.5° |
| C3 | C4 | H4 | 110.7° | 109.5° |
| C2 | C1 | O5 | 108.9° | 109.4° |
| C2 | C1 | O1 | 108.7° | 109.5° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| C5 | C4 | O4 | 110.4° | 109.5° |
| C4 | C5 | O5 | 109.7° | 109.4° |
| C4 | C5 | C6 | 111.1° | 109.5° |
| C5 | C4 | H4 | 109.8° | 109.6° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| O4 | C4 | H4 | 110.6° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C1 | O5 | C5 | 111.1° | 114.2° |
| O5 | C1 | O1 | 107.2° | 109.4° |
| O5 | C1 | H1 | 111.0° | 109.5° |
| O5 | C5 | C6 | 108.8° | 109.5° |
| O5 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | O6 | 111.2° | 109.4° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.4° |
| C5 | C6 | H62 | 109.1° | 109.4° |
| O1S | S1 | O6 | 109.9° | 106.4° |
| O1S | S1 | O2S | 96.4° | 123.2° |
| O1S | S1 | O3S | 114.8° | 106.3° |
| C6 | O6 | S1 | 113.3° | 114.0° |
| O6 | C6 | H61 | 109.0° | 109.5° |
| O6 | C6 | H62 | 109.0° | 109.5° |
| O6 | S1 | O2S | 113.4° | 106.4° |
| O6 | S1 | O3S | 109.3° | 107.2° |
| O2S | S1 | O3S | 112.7° | 106.4° |
| S1 | O3S | H6 | 109.5° | 114.0° |
| O1 | C1 | H1 | 111.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | O2 | 69.8° | 63.2° |
| O3 | C3 | C2 | C4 | 117.6° | 119.9° |
| O3 | C3 | C2 | H3 | 120.0° | 120.3° |
| O3 | C3 | C4 | H3 | 119.1° | 120.2° |
| O3 | C3 | C2 | C1 | 168.6° | 176.9° |
| O3 | C3 | C4 | C5 | 174.1° | 176.8° |
| O3 | C3 | C4 | O4 | 55.1° | 57.0° |
| O3 | C3 | C2 | H2 | 48.6° | 56.9° |
| O3 | C3 | C4 | H4 | 65.2° | 63.2° |
| O2 | C2 | C3 | C1 | 121.7° | 119.9° |
| O2 | C2 | C3 | H2 | 118.4° | 120.2° |
| O2 | C2 | C3 | C4 | 172.6° | 176.9° |
| O2 | C2 | C1 | H2 | 118.2° | 120.2° |
| O2 | C2 | C1 | O5 | 171.8° | 177.5° |
| O2 | C2 | C1 | O1 | 55.3° | 57.6° |
| O2 | C2 | C1 | H1 | 66.6° | 62.5° |
| O2 | C2 | C3 | H3 | 50.3° | 57.1° |
| C2 | C3 | C4 | H3 | 121.9° | 119.9° |
| C3 | C2 | C1 | H2 | 120.2° | 119.9° |
| C2 | C3 | C4 | C5 | 55.1° | 56.9° |
| C2 | C3 | C4 | O4 | 63.9° | 62.9° |
| C3 | C2 | C1 | O5 | 50.2° | 57.6° |
| C3 | C2 | C1 | O1 | 66.3° | 62.3° |
| C3 | C2 | C1 | H1 | 171.8° | 177.6° |
| C2 | C3 | C4 | H4 | 175.8° | 176.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C4 | C3 | C2 | C1 | 50.9° | 57.0° |
| C3 | C4 | C5 | O4 | 116.5° | 119.8° |
| C3 | C4 | C5 | H4 | 121.3° | 119.9° |
| C3 | C4 | O4 | H4 | 120.3° | 120.1° |
| C3 | C4 | C5 | O5 | 61.4° | 57.6° |
| C3 | C4 | C5 | C6 | 178.2° | 177.6° |
| C4 | C3 | C2 | H2 | 69.0° | 62.9° |
| C3 | C4 | C5 | H5 | 57.9° | 62.4° |
| C4 | C3 | O3 | HO3 | 59.1° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C2 | C1 | O5 | O1 | 117.4° | 119.9° |
| C2 | C1 | O5 | H1 | 120.8° | 120.0° |
| C2 | C1 | O5 | C5 | 55.9° | 61.1° |
| C2 | C1 | O1 | H1 | 120.9° | 120.1° |
| C1 | C2 | C3 | H3 | 71.4° | 62.9° |
| C1 | C2 | O2 | HO2 | 55.0° | 60.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C5 | C4 | O4 | H4 | 121.7° | 120.2° |
| C4 | C5 | O5 | C1 | 63.7° | 61.1° |
| C4 | C5 | O5 | C6 | 121.7° | 120.0° |
| C4 | C5 | O5 | H5 | 119.2° | 119.9° |
| C4 | C5 | C6 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | O6 | 30.8° | 175.0° |
| C5 | C4 | C3 | H3 | 66.8° | 62.9° |
| C4 | C5 | C6 | H61 | 89.5° | 55.0° |
| C4 | C5 | C6 | H62 | 151.0° | 65.1° |
| C5 | C4 | O4 | HO4 | 62.0° | 179.7° |
| O4 | C4 | C5 | O5 | 55.1° | 62.3° |
| O4 | C4 | C5 | C6 | 65.2° | 57.7° |
| O4 | C4 | C3 | H3 | 174.2° | 177.2° |
| O4 | C4 | C5 | H5 | 174.5° | 177.8° |
| C1 | O5 | C5 | C6 | 174.6° | 178.9° |
| O5 | C1 | O1 | H1 | 121.5° | 120.0° |
| O5 | C1 | C2 | H2 | 70.0° | 62.3° |
| C1 | O5 | C5 | H5 | 55.6° | 58.8° |
| O5 | C1 | O1 | HO1 | 62.4° | 60.1° |
| O5 | C5 | C6 | H5 | 119.0° | 120.0° |
| O5 | C5 | C6 | O6 | 151.6° | 65.0° |
| C5 | O5 | C1 | O1 | 61.5° | 58.8° |
| C5 | O5 | C1 | H1 | 176.7° | 178.9° |
| O5 | C5 | C4 | H4 | 177.3° | 177.5° |
| O5 | C5 | C6 | H61 | 31.4° | 175.0° |
| O5 | C5 | C6 | H62 | 88.1° | 54.9° |
| C5 | C6 | O6 | H61 | 120.2° | 120.0° |
| C5 | C6 | O6 | H62 | 120.3° | 120.0° |
| C5 | C6 | O6 | S1 | 164.4° | 180.0° |
| C6 | C5 | C4 | H4 | 57.0° | 62.5° |
| C5 | C6 | H61 | H62 | 119.3° | 120.0° |
| O1S | S1 | O6 | C6 | 137.5° | 38.5° |
| O1S | S1 | O6 | O2S | 106.6° | 133.0° |
| O1S | S1 | O6 | O3S | 126.7° | 113.5° |
| O1S | S1 | O2S | O3S | 120.3° | 122.9° |
| O1S | S1 | O3S | H6 | 109.1° | 66.5° |
| C6 | O6 | S1 | O2S | 30.9° | 171.4° |
| C6 | O6 | S1 | O3S | 95.8° | 75.0° |
| O6 | C6 | C5 | H5 | 89.4° | 55.0° |
| O6 | C6 | H61 | H62 | 119.2° | 120.1° |
| O6 | S1 | O2S | O3S | 124.8° | 114.1° |
| S1 | O6 | C6 | H61 | 75.3° | 60.0° |
| S1 | O6 | C6 | H62 | 44.2° | 60.1° |
| O6 | S1 | O3S | H6 | 127.1° | 180.0° |
| O2S | S1 | O3S | H6 | 0.0° | 66.4° |
| O1 | C1 | C2 | H2 | 173.5° | 177.8° |
| H1 | C1 | C2 | H2 | 51.6° | 57.7° |
| H1 | C1 | O1 | HO1 | 59.1° | 59.9° |
| H2 | C2 | C3 | H3 | 168.7° | 177.2° |
| H2 | C2 | O2 | HO2 | 62.3° | 60.1° |
| H3 | C3 | C4 | H4 | 53.9° | 57.0° |
| H3 | C3 | O3 | HO3 | 60.2° | 60.3° |
| H4 | C4 | C5 | H5 | 63.3° | 57.5° |
| H4 | C4 | O4 | HO4 | 59.7° | 60.1° |
| H5 | C5 | C6 | H61 | 150.4° | 65.0° |
| H5 | C5 | C6 | H62 | 30.9° | 174.9° |
