44S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | doub | 1.48Å | 1.51Å | |
| O1P | P | sing | 1.61Å | 1.50Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| P | O2P | sing | 1.61Å | 1.53Å | |
| P | O6 | sing | 1.61Å | 1.60Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O4 | C1 | sing | 1.44Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.55Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| O1P | H1A | sing | 0.97Å | 0.95Å | |
| O2P | H2A | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P | O1P | 115.7° | 109.5° |
| O3P | P | O2P | 114.5° | 109.5° |
| O3P | P | O6 | 109.7° | 109.5° |
| O1P | P | O2P | 109.3° | 109.4° |
| O1P | P | O6 | 105.4° | 109.4° |
| P | O1P | H1A | 109.5° | 114.0° |
| O1 | C1 | O4 | 105.3° | 110.3° |
| O1 | C1 | C2 | 113.9° | 110.3° |
| O1 | C1 | H1 | 111.3° | 110.3° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O2P | P | O6 | 100.7° | 109.4° |
| P | O2P | H2A | 109.5° | 114.0° |
| P | O6 | C6 | 123.0° | 123.0° |
| O6 | C6 | C5 | 107.6° | 109.5° |
| O6 | C6 | H61 | 109.9° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.4° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | O5 | 109.7° | 109.4° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C1 | O4 | C4 | 108.0° | 110.0° |
| O4 | C1 | C2 | 105.1° | 105.2° |
| O4 | C1 | H1 | 111.1° | 110.3° |
| O4 | C4 | C5 | 109.9° | 109.8° |
| O4 | C4 | C3 | 105.7° | 107.6° |
| O4 | C4 | H4 | 107.7° | 109.9° |
| C1 | C2 | C3 | 102.8° | 100.9° |
| C1 | C2 | H2 | 111.1° | 111.1° |
| C1 | C2 | H11 | 111.1° | 111.2° |
| C2 | C1 | H1 | 109.8° | 110.3° |
| C5 | C4 | C3 | 119.9° | 109.8° |
| C4 | C5 | O5 | 109.6° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C5 | C4 | H4 | 106.6° | 109.8° |
| C4 | C3 | C2 | 96.9° | 102.3° |
| C4 | C3 | O3 | 113.6° | 110.9° |
| C3 | C4 | H4 | 106.4° | 109.8° |
| C4 | C3 | H3 | 111.3° | 110.9° |
| O5 | C5 | H5 | 109.9° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C2 | C3 | O3 | 109.5° | 110.8° |
| C2 | C3 | H3 | 111.6° | 111.0° |
| C3 | C2 | H2 | 111.1° | 111.1° |
| C3 | C2 | H11 | 111.1° | 111.2° |
| O3 | C3 | H3 | 112.9° | 110.8° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H2 | C2 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O1P | O2P | 131.0° | 120.1° |
| O3P | P | O1P | O6 | 121.4° | 120.0° |
| O3P | P | O2P | O6 | 117.7° | 120.0° |
| O3P | P | O6 | C6 | 62.4° | 55.0° |
| O3P | P | O1P | H1A | 0.0° | 180.0° |
| O3P | P | O2P | H2A | 0.0° | 60.0° |
| O1P | P | O2P | O6 | 110.7° | 119.9° |
| O1P | P | O6 | C6 | 62.8° | 65.0° |
| O1P | P | O2P | H2A | 131.7° | 60.1° |
| O1 | C1 | O4 | C2 | 120.6° | 119.0° |
| O1 | C1 | O4 | H1 | 120.7° | 122.1° |
| O1 | C1 | O4 | C4 | 122.8° | 143.3° |
| O1 | C1 | C2 | H1 | 125.6° | 122.2° |
| O1 | C1 | C2 | C3 | 144.7° | 155.3° |
| O1 | C1 | C2 | H2 | 96.3° | 37.4° |
| O1 | C1 | C2 | H11 | 25.8° | 86.7° |
| O2P | P | O6 | C6 | 176.5° | 175.0° |
| O2P | P | O1P | H1A | 131.1° | 59.9° |
| P | O6 | C6 | C5 | 153.4° | 180.0° |
| O6 | P | O1P | H1A | 121.4° | 60.0° |
| O6 | P | O2P | H2A | 117.7° | 180.0° |
| P | O6 | C6 | H61 | 86.9° | 60.0° |
| P | O6 | C6 | H62 | 33.6° | 60.0° |
| O6 | C6 | C5 | H61 | 119.7° | 120.0° |
| O6 | C6 | C5 | H62 | 119.7° | 119.9° |
| O6 | C6 | C5 | C4 | 160.8° | 175.0° |
| O6 | C6 | C5 | O5 | 78.0° | 65.0° |
| O6 | C6 | H61 | H62 | 120.8° | 120.0° |
| O6 | C6 | C5 | H5 | 41.9° | 55.0° |
| C6 | C5 | C4 | O4 | 52.1° | 56.9° |
| C6 | C5 | C4 | O5 | 121.3° | 120.0° |
| C6 | C5 | C4 | H5 | 118.8° | 120.0° |
| C6 | C5 | C4 | C3 | 174.8° | 175.0° |
| C6 | C5 | O5 | H5 | 118.9° | 120.0° |
| C5 | C6 | H61 | H62 | 120.9° | 120.0° |
| C6 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C6 | C5 | C4 | H4 | 64.4° | 64.1° |
| O4 | C1 | C2 | H1 | 119.6° | 118.9° |
| C1 | O4 | C4 | C5 | 157.1° | 117.8° |
| C1 | O4 | C4 | C3 | 26.3° | 1.7° |
| O4 | C1 | C2 | C3 | 30.0° | 36.4° |
| C1 | O4 | C4 | H4 | 87.1° | 121.3° |
| O4 | C1 | C2 | H2 | 148.9° | 81.5° |
| O4 | C1 | C2 | H11 | 88.9° | 154.4° |
| O4 | C1 | O1 | HO1 | 180.0° | 61.5° |
| C4 | O4 | C1 | C2 | 2.2° | 24.4° |
| O4 | C4 | C5 | C3 | 122.7° | 118.1° |
| O4 | C4 | C5 | H4 | 116.5° | 121.0° |
| O4 | C4 | C3 | H4 | 114.4° | 119.6° |
| O4 | C4 | C5 | O5 | 69.2° | 63.1° |
| O4 | C4 | C3 | C2 | 43.2° | 21.4° |
| O4 | C4 | C3 | O3 | 158.0° | 139.6° |
| O4 | C4 | C5 | H5 | 170.9° | 176.9° |
| O4 | C4 | C3 | H3 | 73.3° | 97.0° |
| C4 | O4 | C1 | H1 | 116.6° | 94.5° |
| C1 | C2 | C3 | C4 | 43.0° | 34.1° |
| C1 | C2 | C3 | H2 | 118.9° | 117.9° |
| C1 | C2 | C3 | H11 | 118.9° | 118.0° |
| C1 | C2 | C3 | O3 | 161.0° | 152.3° |
| C1 | C2 | C3 | H3 | 73.2° | 84.2° |
| C1 | C2 | H2 | H11 | 123.1° | 124.2° |
| C2 | C1 | O1 | HO1 | 65.4° | 177.2° |
| C5 | C4 | C3 | H4 | 121.0° | 120.9° |
| C4 | C5 | O5 | H5 | 119.0° | 120.1° |
| C5 | C4 | C3 | C2 | 167.9° | 140.9° |
| C5 | C4 | C3 | O3 | 77.3° | 101.0° |
| C4 | C5 | C6 | H61 | 79.5° | 65.0° |
| C4 | C5 | C6 | H62 | 41.0° | 55.1° |
| C4 | C5 | O5 | HO5 | 57.9° | 60.0° |
| C5 | C4 | C3 | H3 | 51.4° | 22.5° |
| C3 | C4 | C5 | O5 | 53.5° | 55.0° |
| C4 | C3 | C2 | O3 | 118.1° | 118.2° |
| C4 | C3 | C2 | H3 | 116.2° | 118.3° |
| C4 | C3 | O3 | H3 | 127.8° | 123.5° |
| C3 | C4 | C5 | H5 | 66.4° | 65.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 161.9° | 83.7° |
| C4 | C3 | C2 | H11 | 76.0° | 152.1° |
| O5 | C5 | C6 | H61 | 41.7° | 55.0° |
| O5 | C5 | C6 | H62 | 162.3° | 175.0° |
| O5 | C5 | C4 | H4 | 174.3° | 175.9° |
| C2 | C3 | O3 | H3 | 125.0° | 123.6° |
| C2 | C3 | C4 | H4 | 71.2° | 98.3° |
| C2 | C3 | O3 | HO3 | 72.9° | 67.1° |
| C3 | C2 | H2 | H11 | 123.1° | 124.3° |
| C3 | C2 | C1 | H1 | 89.6° | 82.5° |
| O3 | C3 | C4 | H4 | 43.7° | 19.9° |
| O3 | C3 | C2 | H2 | 80.0° | 34.5° |
| O3 | C3 | C2 | H11 | 42.1° | 89.7° |
| H61 | C6 | C5 | H5 | 161.6° | 175.0° |
| H62 | C6 | C5 | H5 | 77.8° | 65.0° |
| H5 | C5 | O5 | HO5 | 61.1° | 180.0° |
| H5 | C5 | C4 | H4 | 54.4° | 55.8° |
| H4 | C4 | C3 | H3 | 172.4° | 143.4° |
| H3 | C3 | O3 | HO3 | 52.1° | 56.5° |
| H3 | C3 | C2 | H2 | 45.8° | 158.0° |
| H3 | C3 | C2 | H11 | 167.9° | 33.8° |
| H2 | C2 | C1 | H1 | 29.3° | 159.6° |
| H11 | C2 | C1 | H1 | 151.5° | 35.5° |
| H1 | C1 | O1 | HO1 | 59.4° | 60.6° |
