MPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.49Å | |
| S1 | O2 | doub | 1.42Å | 1.49Å | |
| S1 | C1 | sing | 1.81Å | 1.81Å | |
| S1 | O3 | sing | 1.52Å | 1.50Å | |
| O4 | C5 | sing | 1.43Å | 1.42Å | |
| O4 | C6 | sing | 1.43Å | 1.43Å | |
| N1 | C3 | sing | 1.47Å | 1.57Å | |
| N1 | C4 | sing | 1.47Å | 1.51Å | |
| N1 | C7 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 111.1° | 122.1° |
| O1 | S1 | C1 | 111.3° | 111.6° |
| O1 | S1 | O3 | 107.7° | 102.8° |
| O2 | S1 | C1 | 107.9° | 111.7° |
| O2 | S1 | O3 | 109.8° | 102.8° |
| C1 | S1 | O3 | 109.1° | 103.2° |
| S1 | C1 | C2 | 109.1° | 109.5° |
| S1 | C1 | H11 | 112.4° | 109.5° |
| S1 | C1 | H12 | 112.4° | 109.5° |
| S1 | O3 | HO3 | 107.7° | 106.9° |
| C5 | O4 | C6 | 111.4° | 107.2° |
| O4 | C5 | C4 | 109.8° | 109.8° |
| O4 | C5 | H51 | 112.1° | 109.5° |
| O4 | C5 | H52 | 112.1° | 109.4° |
| O4 | C6 | C7 | 113.3° | 109.8° |
| O4 | C6 | H61 | 110.8° | 109.5° |
| O4 | C6 | H62 | 110.8° | 109.5° |
| C3 | N1 | C4 | 110.1° | 106.7° |
| C3 | N1 | C7 | 108.6° | 106.8° |
| N1 | C3 | C2 | 106.6° | 109.4° |
| N1 | C3 | H31 | 113.3° | 109.4° |
| N1 | C3 | H32 | 113.3° | 109.6° |
| C4 | N1 | C7 | 114.9° | 106.7° |
| N1 | C4 | C5 | 110.2° | 109.6° |
| N1 | C4 | H41 | 112.0° | 109.4° |
| N1 | C4 | H42 | 112.0° | 109.5° |
| N1 | C7 | C6 | 110.8° | 109.6° |
| N1 | C7 | H71 | 111.7° | 109.5° |
| N1 | C7 | H72 | 111.7° | 109.5° |
| C2 | C1 | H11 | 112.3° | 109.5° |
| C2 | C1 | H12 | 112.4° | 109.5° |
| C1 | C2 | C3 | 107.3° | 109.4° |
| C1 | C2 | H21 | 113.0° | 109.5° |
| C1 | C2 | H22 | 113.0° | 109.5° |
| H11 | C1 | H12 | 98.1° | 109.5° |
| C3 | C2 | H21 | 113.0° | 109.4° |
| C3 | C2 | H22 | 113.0° | 109.5° |
| C2 | C3 | H31 | 113.3° | 109.4° |
| C2 | C3 | H32 | 113.3° | 109.5° |
| H21 | C2 | H22 | 97.4° | 109.5° |
| H31 | C3 | H32 | 97.2° | 109.5° |
| C5 | C4 | H41 | 112.0° | 109.4° |
| C5 | C4 | H42 | 112.0° | 109.6° |
| C4 | C5 | H51 | 112.1° | 109.5° |
| C4 | C5 | H52 | 112.1° | 109.3° |
| H41 | C4 | H42 | 98.4° | 109.4° |
| H51 | C5 | H52 | 98.3° | 109.3° |
| C7 | C6 | H61 | 110.8° | 109.4° |
| C7 | C6 | H62 | 110.9° | 109.4° |
| C6 | C7 | H71 | 111.7° | 109.5° |
| C6 | C7 | H72 | 111.7° | 109.4° |
| H61 | C6 | H62 | 99.5° | 109.3° |
| H71 | C7 | H72 | 98.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 122.2° | 135.8° |
| O1 | S1 | O2 | O3 | 119.0° | 114.2° |
| O1 | S1 | C1 | O3 | 118.7° | 109.7° |
| O1 | S1 | C1 | C2 | 75.5° | 70.3° |
| O1 | S1 | C1 | H11 | 159.2° | 169.7° |
| O1 | S1 | C1 | H12 | 49.8° | 49.8° |
| O1 | S1 | O3 | HO3 | 180.0° | 63.8° |
| O2 | S1 | C1 | O3 | 119.2° | 109.8° |
| O2 | S1 | C1 | C2 | 46.6° | 70.2° |
| O2 | S1 | C1 | H11 | 78.7° | 49.8° |
| O2 | S1 | C1 | H12 | 171.9° | 169.7° |
| O2 | S1 | O3 | HO3 | 58.9° | 63.8° |
| S1 | C1 | C2 | H11 | 125.2° | 120.0° |
| S1 | C1 | C2 | H12 | 125.3° | 120.0° |
| S1 | C1 | H11 | H12 | 118.3° | 120.0° |
| C1 | S1 | O3 | HO3 | 59.1° | 180.0° |
| S1 | C1 | C2 | C3 | 66.2° | 180.0° |
| S1 | C1 | C2 | H21 | 59.1° | 60.1° |
| S1 | C1 | C2 | H22 | 168.5° | 60.0° |
| O3 | S1 | C1 | C2 | 165.8° | 180.0° |
| O3 | S1 | C1 | H11 | 40.6° | 60.0° |
| O3 | S1 | C1 | H12 | 68.9° | 60.0° |
| O4 | C5 | C4 | N1 | 57.7° | 62.8° |
| O4 | C5 | C4 | H51 | 125.3° | 120.2° |
| O4 | C5 | C4 | H52 | 125.3° | 120.1° |
| O4 | C5 | C4 | H41 | 67.6° | 57.2° |
| O4 | C5 | C4 | H42 | 177.0° | 177.1° |
| O4 | C5 | H51 | H52 | 118.0° | 119.9° |
| C5 | O4 | C6 | C7 | 59.4° | 63.1° |
| C5 | O4 | C6 | H61 | 175.3° | 176.8° |
| C5 | O4 | C6 | H62 | 65.9° | 57.0° |
| O4 | C6 | C7 | N1 | 47.1° | 62.9° |
| C6 | O4 | C5 | C4 | 64.2° | 63.1° |
| C6 | O4 | C5 | H51 | 61.1° | 176.7° |
| C6 | O4 | C5 | H52 | 170.5° | 56.9° |
| O4 | C6 | C7 | H61 | 125.2° | 120.1° |
| O4 | C6 | C7 | H62 | 125.2° | 120.1° |
| O4 | C6 | H61 | H62 | 116.6° | 119.9° |
| O4 | C6 | C7 | H71 | 172.3° | 177.1° |
| O4 | C6 | C7 | H72 | 78.1° | 57.2° |
| C3 | N1 | C4 | C7 | 122.9° | 113.9° |
| N1 | C3 | C2 | C1 | 153.7° | 180.0° |
| N1 | C3 | C2 | H31 | 125.2° | 119.9° |
| N1 | C3 | C2 | H32 | 125.3° | 120.1° |
| N1 | C3 | C2 | H21 | 81.1° | 60.1° |
| N1 | C3 | C2 | H22 | 28.3° | 59.9° |
| N1 | C3 | H31 | H32 | 119.2° | 120.1° |
| C3 | N1 | C4 | C5 | 171.2° | 173.0° |
| C3 | N1 | C4 | H41 | 45.9° | 53.1° |
| C3 | N1 | C4 | H42 | 63.6° | 66.8° |
| C3 | N1 | C7 | C6 | 166.2° | 173.0° |
| C3 | N1 | C7 | H71 | 68.5° | 66.9° |
| C3 | N1 | C7 | H72 | 41.0° | 53.0° |
| C4 | N1 | C3 | C2 | 67.1° | 180.0° |
| C4 | N1 | C3 | H31 | 58.2° | 60.1° |
| C4 | N1 | C3 | H32 | 167.7° | 59.9° |
| N1 | C4 | C5 | H41 | 125.3° | 120.0° |
| N1 | C4 | C5 | H42 | 125.3° | 120.1° |
| N1 | C4 | H41 | H42 | 117.9° | 119.9° |
| N1 | C4 | C5 | H51 | 67.6° | 177.0° |
| N1 | C4 | C5 | H52 | 177.1° | 57.3° |
| C4 | N1 | C7 | C6 | 42.5° | 59.2° |
| C4 | N1 | C7 | H71 | 167.8° | 179.3° |
| C4 | N1 | C7 | H72 | 82.7° | 60.8° |
| C7 | N1 | C3 | C2 | 166.4° | 66.2° |
| C7 | N1 | C3 | H31 | 68.4° | 53.7° |
| C7 | N1 | C3 | H32 | 41.1° | 173.7° |
| C7 | N1 | C4 | C5 | 48.2° | 59.2° |
| C7 | N1 | C4 | H41 | 77.0° | 60.8° |
| C7 | N1 | C4 | H42 | 173.5° | 179.4° |
| N1 | C7 | C6 | H71 | 125.2° | 120.1° |
| N1 | C7 | C6 | H72 | 125.2° | 120.0° |
| N1 | C7 | C6 | H61 | 172.3° | 177.0° |
| N1 | C7 | C6 | H62 | 78.2° | 57.3° |
| N1 | C7 | H71 | H72 | 117.6° | 120.0° |
| C2 | C1 | H11 | H12 | 118.3° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 118.9° | 120.1° |
| C1 | C2 | C3 | H31 | 81.1° | 60.1° |
| C1 | C2 | C3 | H32 | 28.4° | 59.9° |
| H11 | C1 | C2 | C3 | 168.6° | 60.1° |
| H11 | C1 | C2 | H21 | 66.1° | 179.9° |
| H11 | C1 | C2 | H22 | 43.3° | 60.0° |
| H12 | C1 | C2 | C3 | 59.1° | 59.9° |
| H12 | C1 | C2 | H21 | 175.6° | 59.9° |
| H12 | C1 | C2 | H22 | 66.2° | 180.0° |
| C3 | C2 | H21 | H22 | 118.9° | 120.0° |
| C2 | C3 | H31 | H32 | 119.2° | 120.0° |
| H21 | C2 | C3 | H31 | 44.2° | 180.0° |
| H21 | C2 | C3 | H32 | 153.7° | 60.0° |
| H22 | C2 | C3 | H31 | 153.6° | 59.9° |
| H22 | C2 | C3 | H32 | 96.9° | 179.9° |
| C5 | C4 | H41 | H42 | 117.9° | 120.0° |
| C4 | C5 | H51 | H52 | 118.0° | 119.7° |
| H41 | C4 | C5 | H51 | 167.1° | 63.0° |
| H41 | C4 | C5 | H52 | 57.6° | 177.3° |
| H42 | C4 | C5 | H51 | 57.7° | 56.9° |
| H42 | C4 | C5 | H52 | 51.8° | 62.9° |
| C7 | C6 | H61 | H62 | 116.7° | 119.8° |
| C6 | C7 | H71 | H72 | 117.7° | 119.9° |
| H61 | C6 | C7 | H71 | 62.4° | 56.9° |
| H61 | C6 | C7 | H72 | 47.1° | 63.0° |
| H62 | C6 | C7 | H71 | 47.1° | 62.8° |
| H62 | C6 | C7 | H72 | 156.6° | 177.3° |
