MRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P1 | doub | 1.50Å | 1.51Å | |
| P1 | O1P | sing | 1.62Å | 1.51Å | |
| P1 | O2P | sing | 1.62Å | 1.51Å | |
| P1 | O1 | sing | 1.62Å | 1.61Å | |
| O1P | HO1P | sing | 0.98Å | 0.95Å | |
| O2P | HO2P | sing | 0.98Å | 0.95Å | |
| O1 | C1 | sing | 1.41Å | 1.43Å | |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | O2 | doub | 1.23Å | 1.22Å | |
| C3 | O3 | sing | 1.42Å | 1.43Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | S1 | sing | 1.82Å | 1.76Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| S1 | C6 | sing | 1.81Å | 1.76Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P1 | O1P | 114.4° | 115.3° |
| O3P | P1 | O2P | 114.4° | 115.0° |
| O3P | P1 | O1 | 103.9° | 114.9° |
| O1P | P1 | O2P | 114.4° | 103.3° |
| O1P | P1 | O1 | 103.9° | 103.7° |
| P1 | O1P | HO1P | 109.5° | 118.9° |
| O2P | P1 | O1 | 104.0° | 103.0° |
| P1 | O2P | HO2P | 109.5° | 118.9° |
| P1 | O1 | C1 | 120.5° | 118.6° |
| O1 | C1 | C2 | 109.5° | 110.4° |
| O1 | C1 | H11 | 109.5° | 108.7° |
| O1 | C1 | H12 | 109.5° | 108.3° |
| C2 | C1 | H11 | 109.5° | 110.2° |
| C2 | C1 | H12 | 109.5° | 109.3° |
| C1 | C2 | C3 | 119.7° | 117.0° |
| C1 | C2 | O2 | 120.2° | 121.1° |
| H11 | C1 | H12 | 109.5° | 110.0° |
| C3 | C2 | O2 | 120.2° | 121.8° |
| C2 | C3 | O3 | 109.5° | 106.5° |
| C2 | C3 | C4 | 109.4° | 112.1° |
| C2 | C3 | H3 | 109.5° | 107.3° |
| O3 | C3 | C4 | 109.5° | 110.7° |
| O3 | C3 | H3 | 109.4° | 107.9° |
| C3 | O3 | HO3 | 109.5° | 106.7° |
| C4 | C3 | H3 | 109.5° | 112.0° |
| C3 | C4 | O4 | 109.5° | 108.7° |
| C3 | C4 | C5 | 111.0° | 115.7° |
| C3 | C4 | H4 | 108.4° | 108.9° |
| O4 | C4 | C5 | 109.5° | 109.1° |
| O4 | C4 | H4 | 110.0° | 106.7° |
| C4 | O4 | HO4 | 109.5° | 106.4° |
| C5 | C4 | H4 | 108.4° | 107.5° |
| C4 | C5 | S1 | 109.5° | 113.7° |
| C4 | C5 | H51 | 109.5° | 110.6° |
| C4 | C5 | H52 | 109.4° | 109.8° |
| S1 | C5 | H51 | 109.4° | 108.1° |
| S1 | C5 | H52 | 109.4° | 106.7° |
| C5 | S1 | C6 | 109.5° | 98.1° |
| H51 | C5 | H52 | 109.5° | 107.7° |
| S1 | C6 | H61 | 109.5° | 109.9° |
| S1 | C6 | H62 | 109.5° | 109.8° |
| S1 | C6 | H63 | 109.4° | 109.9° |
| H61 | C6 | H62 | 109.5° | 109.0° |
| H61 | C6 | H63 | 109.5° | 109.1° |
| H62 | C6 | H63 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P1 | O1P | O2P | 134.7° | 126.3° |
| O3P | P1 | O1P | O1 | 112.6° | 126.5° |
| O3P | P1 | O2P | O1 | 112.7° | 125.8° |
| O3P | P1 | O1P | HO1P | 103.4° | 48.8° |
| O3P | P1 | O2P | HO2P | 70.5° | 48.0° |
| O3P | P1 | O1 | C1 | 135.1° | 180.0° |
| O1P | P1 | O2P | O1 | 112.7° | 107.7° |
| O1P | P1 | O2P | HO2P | 64.1° | 78.5° |
| O1P | P1 | O1 | C1 | 105.0° | 53.3° |
| O2P | P1 | O1P | HO1P | 121.9° | 77.5° |
| O2P | P1 | O1 | C1 | 15.0° | 54.1° |
| O1 | P1 | O1P | HO1P | 9.2° | 175.3° |
| O1 | P1 | O2P | HO2P | 176.8° | 173.8° |
| P1 | O1 | C1 | C2 | 153.6° | 180.0° |
| P1 | O1 | C1 | H11 | 86.4° | 59.0° |
| P1 | O1 | C1 | H12 | 33.5° | 60.4° |
| O1 | C1 | C2 | H11 | 120.0° | 120.1° |
| O1 | C1 | C2 | H12 | 120.0° | 119.0° |
| O1 | C1 | H11 | H12 | 120.0° | 118.4° |
| O1 | C1 | C2 | C3 | 99.5° | 179.9° |
| O1 | C1 | C2 | O2 | 80.5° | 0.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.5° |
| C1 | C2 | C3 | O2 | 180.0° | 179.0° |
| C1 | C2 | C3 | O3 | 100.5° | 175.4° |
| C1 | C2 | C3 | C4 | 139.5° | 63.3° |
| C1 | C2 | C3 | H3 | 19.4° | 60.0° |
| H11 | C1 | C2 | C3 | 140.5° | 60.0° |
| H11 | C1 | C2 | O2 | 39.5° | 121.0° |
| H12 | C1 | C2 | C3 | 20.5° | 61.0° |
| H12 | C1 | C2 | O2 | 159.5° | 118.1° |
| C2 | C3 | O3 | C4 | 120.0° | 122.2° |
| C2 | C3 | O3 | H3 | 120.0° | 115.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.7° |
| C2 | C3 | O3 | HO3 | 109.5° | 3.2° |
| C2 | C3 | C4 | O4 | 75.7° | 175.9° |
| C2 | C3 | C4 | C5 | 163.3° | 61.1° |
| C2 | C3 | C4 | H4 | 44.3° | 60.0° |
| O2 | C2 | C3 | O3 | 79.5° | 5.5° |
| O2 | C2 | C3 | C4 | 40.5° | 115.7° |
| O2 | C2 | C3 | H3 | 160.6° | 120.9° |
| O3 | C3 | C4 | H3 | 120.0° | 120.4° |
| O3 | C3 | C4 | O4 | 164.3° | 65.2° |
| O3 | C3 | C4 | C5 | 43.3° | 57.8° |
| O3 | C3 | C4 | H4 | 75.7° | 178.9° |
| C4 | C3 | O3 | HO3 | 130.5° | 119.0° |
| C3 | C4 | O4 | C5 | 121.9° | 126.9° |
| C3 | C4 | O4 | H4 | 119.1° | 117.3° |
| C3 | C4 | C5 | H4 | 119.0° | 121.9° |
| C3 | C4 | O4 | HO4 | 10.5° | 103.9° |
| C3 | C4 | C5 | S1 | 63.6° | 178.1° |
| C3 | C4 | C5 | H51 | 176.4° | 60.1° |
| C3 | C4 | C5 | H52 | 56.4° | 58.6° |
| H3 | C3 | O3 | HO3 | 10.5° | 118.2° |
| H3 | C3 | C4 | O4 | 44.3° | 55.2° |
| H3 | C3 | C4 | C5 | 76.7° | 178.2° |
| H3 | C3 | C4 | H4 | 164.4° | 60.7° |
| O4 | C4 | C5 | H4 | 120.0° | 115.3° |
| O4 | C4 | C5 | S1 | 57.4° | 55.3° |
| O4 | C4 | C5 | H51 | 62.6° | 177.1° |
| O4 | C4 | C5 | H52 | 177.4° | 64.2° |
| C5 | C4 | O4 | HO4 | 132.4° | 129.2° |
| C4 | C5 | S1 | H51 | 120.0° | 123.2° |
| C4 | C5 | S1 | H52 | 120.0° | 121.2° |
| C4 | C5 | H51 | H52 | 120.0° | 120.0° |
| C4 | C5 | S1 | C6 | 145.2° | 63.3° |
| H4 | C4 | O4 | HO4 | 108.6° | 13.4° |
| H4 | C4 | C5 | S1 | 177.4° | 60.0° |
| H4 | C4 | C5 | H51 | 57.4° | 61.8° |
| H4 | C4 | C5 | H52 | 62.6° | 179.5° |
| S1 | C5 | H51 | H52 | 120.0° | 114.9° |
| C5 | S1 | C6 | H61 | 149.7° | 28.1° |
| C5 | S1 | C6 | H62 | 29.6° | 91.9° |
| C5 | S1 | C6 | H63 | 90.4° | 148.1° |
| H51 | C5 | S1 | C6 | 25.2° | 60.0° |
| H52 | C5 | S1 | C6 | 94.8° | 175.5° |
| S1 | C6 | H61 | H62 | 120.0° | 120.4° |
| S1 | C6 | H61 | H63 | 120.0° | 120.5° |
| S1 | C6 | H62 | H63 | 120.0° | 120.5° |
| H61 | C6 | H62 | H63 | 120.0° | 119.0° |
