4PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | P20 | sing | 1.61Å | 1.60Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O21 | P20 | doub | 1.48Å | 1.52Å | |
| P20 | O22 | sing | 1.61Å | 1.51Å | |
| P20 | O23 | sing | 1.61Å | 1.62Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | P24 | sing | 1.61Å | 1.60Å | |
| O25 | P24 | doub | 1.48Å | 1.49Å | |
| P24 | O26 | sing | 1.61Å | 1.52Å | |
| P24 | O27 | sing | 1.61Å | 1.61Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O27 | C28 | sing | 1.43Å | 1.42Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | C32 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| O33 | C32 | sing | 1.43Å | 1.45Å | |
| C32 | C34 | sing | 1.51Å | 1.51Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.21Å | 1.22Å | |
| C34 | N36 | sing | 1.35Å | 1.33Å | |
| N36 | C37 | sing | 1.47Å | 1.46Å | |
| N36 | HN36 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| N41 | C39 | sing | 1.35Å | 1.34Å | |
| C39 | O40 | doub | 1.21Å | 1.22Å | |
| C42 | N41 | sing | 1.46Å | 1.46Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| C43 | C42 | sing | 1.53Å | 1.52Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| S44 | C43 | sing | 1.81Å | 1.82Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| S44 | HS44 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P20 | O19 | HO19 | 109.5° | 114.0° |
| O19 | P20 | O21 | 110.5° | 109.4° |
| O19 | P20 | O22 | 107.9° | 109.5° |
| O19 | P20 | O23 | 103.0° | 109.5° |
| O21 | P20 | O22 | 117.2° | 109.5° |
| O21 | P20 | O23 | 109.5° | 109.5° |
| O22 | P20 | O23 | 107.8° | 109.5° |
| P20 | O22 | HO22 | 109.5° | 114.0° |
| P20 | O23 | P24 | 128.3° | 134.0° |
| O23 | P24 | O25 | 107.4° | 109.5° |
| O23 | P24 | O26 | 108.4° | 109.5° |
| O23 | P24 | O27 | 97.5° | 109.5° |
| O25 | P24 | O26 | 122.5° | 109.5° |
| O25 | P24 | O27 | 108.1° | 109.5° |
| O26 | P24 | O27 | 110.0° | 109.5° |
| P24 | O26 | HO26 | 109.5° | 114.1° |
| P24 | O27 | C28 | 119.6° | 123.0° |
| O27 | C28 | C29 | 109.2° | 109.5° |
| O27 | C28 | H28 | 109.5° | 109.5° |
| O27 | C28 | H28A | 109.6° | 109.5° |
| C29 | C28 | H28 | 109.6° | 109.5° |
| C29 | C28 | H28A | 109.6° | 109.4° |
| C28 | C29 | C31 | 109.0° | 109.4° |
| C28 | C29 | C32 | 107.0° | 109.5° |
| C28 | C29 | C30 | 107.9° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.4° |
| C31 | C29 | C32 | 111.0° | 109.4° |
| C31 | C29 | C30 | 111.3° | 109.5° |
| C29 | C31 | H31 | 109.5° | 109.5° |
| C29 | C31 | H31A | 109.5° | 109.5° |
| C29 | C31 | H31B | 109.5° | 109.5° |
| C32 | C29 | C30 | 110.5° | 109.5° |
| C29 | C32 | O33 | 109.6° | 109.5° |
| C29 | C32 | C34 | 112.8° | 109.5° |
| C29 | C32 | H32 | 107.1° | 109.5° |
| C29 | C30 | H30 | 109.5° | 109.5° |
| C29 | C30 | H30A | 109.5° | 109.4° |
| C29 | C30 | H30B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.4° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.5° |
| H30A | C30 | H30B | 109.4° | 109.5° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.4° |
| O33 | C32 | C34 | 109.5° | 109.5° |
| O33 | C32 | H32 | 110.6° | 109.4° |
| C32 | O33 | HO33 | 109.5° | 114.0° |
| C34 | C32 | H32 | 107.2° | 109.5° |
| C32 | C34 | O35 | 119.3° | 120.0° |
| C32 | C34 | N36 | 116.3° | 120.0° |
| O35 | C34 | N36 | 124.4° | 120.0° |
| C34 | N36 | C37 | 122.8° | 120.0° |
| C34 | N36 | HN36 | 118.6° | 120.0° |
| C37 | N36 | HN36 | 118.6° | 120.0° |
| N36 | C37 | C38 | 113.4° | 109.5° |
| N36 | C37 | H37 | 108.2° | 109.5° |
| N36 | C37 | H37A | 108.2° | 109.5° |
| C38 | C37 | H37 | 108.2° | 109.5° |
| C38 | C37 | H37A | 108.1° | 109.4° |
| C37 | C38 | C39 | 112.1° | 109.5° |
| C37 | C38 | H38 | 108.6° | 109.4° |
| C37 | C38 | H38A | 108.6° | 109.5° |
| H37 | C37 | H37A | 110.8° | 109.5° |
| C39 | C38 | H38 | 108.6° | 109.5° |
| C39 | C38 | H38A | 108.6° | 109.5° |
| C38 | C39 | N41 | 117.4° | 120.0° |
| C38 | C39 | O40 | 120.7° | 120.0° |
| H38 | C38 | H38A | 110.3° | 109.5° |
| N41 | C39 | O40 | 122.0° | 120.0° |
| C39 | N41 | C42 | 121.0° | 120.0° |
| C39 | N41 | HN41 | 119.5° | 120.0° |
| C42 | N41 | HN41 | 119.5° | 120.0° |
| N41 | C42 | C43 | 110.6° | 109.5° |
| N41 | C42 | H42 | 109.1° | 109.5° |
| N41 | C42 | H42A | 109.1° | 109.5° |
| C43 | C42 | H42 | 109.1° | 109.5° |
| C43 | C42 | H42A | 109.1° | 109.5° |
| C42 | C43 | S44 | 109.7° | 109.5° |
| C42 | C43 | H43 | 109.4° | 109.5° |
| C42 | C43 | H43A | 109.4° | 109.4° |
| H42 | C42 | H42A | 109.9° | 109.4° |
| S44 | C43 | H43 | 109.4° | 109.5° |
| S44 | C43 | H43A | 109.4° | 109.4° |
| C43 | S44 | HS44 | 102.0° | 103.0° |
| H43 | C43 | H43A | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | P20 | O21 | O22 | 124.2° | 120.0° |
| O19 | P20 | O21 | O23 | 112.8° | 120.0° |
| O19 | P20 | O22 | O23 | 110.7° | 120.0° |
| O19 | P20 | O22 | HO22 | 125.4° | 60.0° |
| O19 | P20 | O23 | P24 | 137.7° | 80.0° |
| HO19 | O19 | P20 | O21 | 0.0° | 180.0° |
| HO19 | O19 | P20 | O22 | 129.3° | 60.0° |
| HO19 | O19 | P20 | O23 | 116.9° | 60.0° |
| O21 | P20 | O22 | O23 | 123.9° | 120.0° |
| O21 | P20 | O22 | HO22 | 0.0° | 60.0° |
| O21 | P20 | O23 | P24 | 20.1° | 40.0° |
| O22 | P20 | O23 | P24 | 108.4° | 160.0° |
| O23 | P20 | O22 | HO22 | 123.9° | 180.0° |
| P20 | O23 | P24 | O25 | 75.2° | 40.0° |
| P20 | O23 | P24 | O26 | 59.1° | 80.0° |
| P20 | O23 | P24 | O27 | 173.2° | 160.0° |
| O23 | P24 | O25 | O26 | 126.3° | 120.0° |
| O23 | P24 | O25 | O27 | 104.2° | 120.0° |
| O23 | P24 | O26 | O27 | 105.5° | 120.0° |
| O23 | P24 | O26 | HO26 | 125.9° | 60.0° |
| O23 | P24 | O27 | C28 | 174.6° | 175.0° |
| O25 | P24 | O26 | O27 | 128.6° | 120.0° |
| O25 | P24 | O26 | HO26 | 0.0° | 180.0° |
| O25 | P24 | O27 | C28 | 63.4° | 55.0° |
| O26 | P24 | O27 | C28 | 72.7° | 65.0° |
| O27 | P24 | O26 | HO26 | 128.6° | 60.0° |
| P24 | O27 | C28 | C29 | 152.6° | 180.0° |
| P24 | O27 | C28 | H28 | 87.4° | 60.0° |
| P24 | O27 | C28 | H28A | 32.6° | 60.0° |
| O27 | C28 | C29 | H28 | 120.0° | 120.1° |
| O27 | C28 | C29 | H28A | 120.0° | 120.0° |
| O27 | C28 | H28 | H28A | 120.1° | 120.0° |
| O27 | C28 | C29 | C31 | 61.5° | 60.0° |
| O27 | C28 | C29 | C32 | 178.4° | 180.0° |
| O27 | C28 | C29 | C30 | 59.5° | 60.0° |
| C29 | C28 | H28 | H28A | 120.1° | 119.9° |
| C28 | C29 | C31 | C32 | 117.6° | 120.0° |
| C28 | C29 | C31 | C30 | 118.9° | 120.0° |
| C28 | C29 | C32 | C30 | 117.1° | 120.0° |
| C28 | C29 | C30 | H30 | 180.0° | 65.3° |
| C28 | C29 | C30 | H30A | 60.0° | 174.7° |
| C28 | C29 | C30 | H30B | 60.0° | 54.7° |
| C28 | C29 | C31 | H31 | 180.0° | 53.2° |
| C28 | C29 | C31 | H31A | 60.0° | 173.3° |
| C28 | C29 | C31 | H31B | 60.0° | 66.8° |
| C28 | C29 | C32 | O33 | 58.7° | 65.6° |
| C28 | C29 | C32 | C34 | 178.9° | 54.4° |
| C28 | C29 | C32 | H32 | 61.2° | 174.4° |
| H28 | C28 | C29 | C31 | 58.5° | 60.1° |
| H28 | C28 | C29 | C32 | 61.7° | 59.9° |
| H28 | C28 | C29 | C30 | 179.5° | 180.0° |
| H28A | C28 | C29 | C31 | 178.5° | 180.0° |
| H28A | C28 | C29 | C32 | 58.3° | 60.0° |
| H28A | C28 | C29 | C30 | 60.5° | 60.0° |
| C31 | C29 | C32 | C30 | 124.0° | 120.0° |
| C31 | C29 | C30 | H30 | 60.4° | 54.7° |
| C31 | C29 | C30 | H30A | 179.6° | 65.3° |
| C31 | C29 | C30 | H30B | 59.6° | 174.7° |
| C29 | C31 | H31 | H31A | 120.0° | 120.1° |
| C29 | C31 | H31 | H31B | 120.0° | 120.0° |
| C29 | C31 | H31A | H31B | 120.0° | 120.0° |
| C31 | C29 | C32 | O33 | 177.6° | 54.3° |
| C31 | C29 | C32 | C34 | 60.1° | 174.4° |
| C31 | C29 | C32 | H32 | 57.6° | 65.6° |
| C32 | C29 | C30 | H30 | 63.4° | 174.7° |
| C32 | C29 | C30 | H30A | 56.6° | 54.7° |
| C32 | C29 | C30 | H30B | 176.6° | 65.3° |
| C32 | C29 | C31 | H31 | 62.4° | 66.8° |
| C32 | C29 | C31 | H31A | 177.6° | 53.3° |
| C32 | C29 | C31 | H31B | 57.6° | 173.2° |
| C29 | C32 | O33 | C34 | 124.3° | 120.0° |
| C29 | C32 | O33 | H32 | 117.8° | 120.0° |
| C29 | C32 | C34 | H32 | 117.6° | 120.0° |
| C29 | C32 | O33 | HO33 | 180.0° | 60.0° |
| C29 | C32 | C34 | O35 | 82.2° | 109.3° |
| C29 | C32 | C34 | N36 | 98.1° | 70.8° |
| C29 | C30 | H30 | H30A | 120.0° | 120.0° |
| C29 | C30 | H30 | H30B | 120.0° | 120.0° |
| C29 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | C29 | C31 | H31 | 61.1° | 173.2° |
| C30 | C29 | C31 | H31A | 58.9° | 66.7° |
| C30 | C29 | C31 | H31B | 178.9° | 53.2° |
| C30 | C29 | C32 | O33 | 58.4° | 174.3° |
| C30 | C29 | C32 | C34 | 63.9° | 65.7° |
| C30 | C29 | C32 | H32 | 178.4° | 54.3° |
| H30 | C30 | H30A | H30B | 119.9° | 120.1° |
| H31 | C31 | H31A | H31B | 120.0° | 119.9° |
| O33 | C32 | C34 | H32 | 120.0° | 120.0° |
| O33 | C32 | C34 | O35 | 155.4° | 10.8° |
| O33 | C32 | C34 | N36 | 24.2° | 169.2° |
| C34 | C32 | O33 | HO33 | 55.7° | 60.0° |
| C32 | C34 | O35 | N36 | 179.6° | 180.0° |
| C32 | C34 | N36 | C37 | 179.6° | 175.2° |
| C32 | C34 | N36 | HN36 | 0.4° | 4.7° |
| H32 | C32 | O33 | HO33 | 62.2° | 180.0° |
| H32 | C32 | C34 | O35 | 35.4° | 130.7° |
| H32 | C32 | C34 | N36 | 144.2° | 49.2° |
| O35 | C34 | N36 | C37 | 0.8° | 4.8° |
| O35 | C34 | N36 | HN36 | 179.2° | 175.2° |
| C34 | N36 | C37 | HN36 | 180.0° | 180.0° |
| C34 | N36 | C37 | C38 | 101.5° | 180.0° |
| C34 | N36 | C37 | H37 | 138.6° | 60.0° |
| C34 | N36 | C37 | H37A | 18.5° | 60.0° |
| N36 | C37 | C38 | H37 | 120.0° | 120.0° |
| N36 | C37 | C38 | H37A | 120.0° | 120.0° |
| N36 | C37 | H37 | H37A | 118.4° | 120.0° |
| N36 | C37 | C38 | C39 | 73.1° | 180.0° |
| N36 | C37 | C38 | H38 | 46.9° | 60.0° |
| N36 | C37 | C38 | H38A | 166.9° | 60.0° |
| HN36 | N36 | C37 | C38 | 78.5° | 0.0° |
| HN36 | N36 | C37 | H37 | 41.5° | 120.0° |
| HN36 | N36 | C37 | H37A | 161.5° | 120.0° |
| C38 | C37 | H37 | H37A | 118.3° | 120.0° |
| C37 | C38 | C39 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38A | 120.0° | 120.0° |
| C37 | C38 | H38 | H38A | 118.9° | 120.0° |
| C37 | C38 | C39 | N41 | 102.9° | 180.0° |
| C37 | C38 | C39 | O40 | 78.0° | 0.0° |
| H37 | C37 | C38 | C39 | 166.9° | 60.0° |
| H37 | C37 | C38 | H38 | 73.1° | 180.0° |
| H37 | C37 | C38 | H38A | 46.9° | 60.0° |
| H37A | C37 | C38 | C39 | 46.9° | 60.0° |
| H37A | C37 | C38 | H38 | 166.9° | 60.0° |
| H37A | C37 | C38 | H38A | 73.1° | 180.0° |
| C39 | C38 | H38 | H38A | 118.9° | 120.0° |
| C38 | C39 | N41 | O40 | 179.1° | 180.0° |
| C38 | C39 | N41 | C42 | 176.8° | 180.0° |
| C38 | C39 | N41 | HN41 | 3.2° | 0.0° |
| H38 | C38 | C39 | N41 | 17.1° | 60.0° |
| H38 | C38 | C39 | O40 | 162.0° | 120.0° |
| H38A | C38 | C39 | N41 | 137.1° | 60.0° |
| H38A | C38 | C39 | O40 | 42.0° | 120.0° |
| C39 | N41 | C42 | HN41 | 180.0° | 180.0° |
| C39 | N41 | C42 | C43 | 98.0° | 180.0° |
| C39 | N41 | C42 | H42 | 142.0° | 60.0° |
| C39 | N41 | C42 | H42A | 22.0° | 60.0° |
| O40 | C39 | N41 | C42 | 4.1° | 0.0° |
| O40 | C39 | N41 | HN41 | 175.8° | 180.0° |
| N41 | C42 | C43 | H42 | 120.0° | 120.0° |
| N41 | C42 | C43 | H42A | 120.0° | 120.0° |
| N41 | C42 | H42 | H42A | 119.5° | 120.0° |
| N41 | C42 | C43 | S44 | 177.6° | 180.0° |
| N41 | C42 | C43 | H43 | 62.4° | 60.0° |
| N41 | C42 | C43 | H43A | 57.6° | 60.0° |
| HN41 | N41 | C42 | C43 | 82.0° | 0.0° |
| HN41 | N41 | C42 | H42 | 38.0° | 120.0° |
| HN41 | N41 | C42 | H42A | 158.0° | 120.0° |
| C43 | C42 | H42 | H42A | 119.5° | 120.0° |
| C42 | C43 | S44 | H43 | 120.0° | 120.0° |
| C42 | C43 | S44 | H43A | 120.0° | 119.9° |
| C42 | C43 | H43 | H43A | 119.9° | 120.0° |
| C42 | C43 | S44 | HS44 | 180.0° | 180.0° |
| H42 | C42 | C43 | S44 | 57.6° | 60.0° |
| H42 | C42 | C43 | H43 | 177.6° | 180.0° |
| H42 | C42 | C43 | H43A | 62.4° | 60.0° |
| H42A | C42 | C43 | S44 | 62.4° | 60.0° |
| H42A | C42 | C43 | H43 | 57.6° | 60.0° |
| H42A | C42 | C43 | H43A | 177.6° | 180.0° |
| S44 | C43 | H43 | H43A | 119.9° | 120.0° |
| H43 | C43 | S44 | HS44 | 60.0° | 60.0° |
| H43A | C43 | S44 | HS44 | 60.0° | 60.0° |
