PNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | P24 | sing | 1.61Å | 1.57Å | |
| O23 | HOP1 | sing | 0.97Å | 0.95Å | |
| P24 | O25 | sing | 1.61Å | 1.53Å | |
| P24 | O26 | doub | 1.48Å | 1.54Å | |
| P24 | O27 | sing | 1.61Å | 1.61Å | |
| O25 | HOP2 | sing | 0.97Å | 0.95Å | |
| O27 | C28 | sing | 1.43Å | 1.42Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C29 | C30 | sing | 1.53Å | 1.57Å | |
| C29 | C31 | sing | 1.53Å | 1.58Å | |
| C29 | C32 | sing | 1.53Å | 1.58Å | |
| C30 | H303 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C32 | O33 | sing | 1.43Å | 1.46Å | |
| C32 | C34 | sing | 1.51Å | 1.56Å | |
| C32 | H32 | sing | 1.09Å | 1.11Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.21Å | 1.27Å | |
| C34 | N36 | sing | 1.35Å | 1.36Å | |
| N36 | C37 | sing | 1.47Å | 1.48Å | |
| N36 | H36 | sing | 0.97Å | 1.02Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C39 | O40 | doub | 1.21Å | 1.42Å | |
| C39 | N41 | sing | 1.35Å | 1.32Å | |
| N41 | C42 | sing | 1.46Å | 1.52Å | |
| N41 | H41 | sing | 0.97Å | 1.02Å | |
| C42 | C43 | sing | 1.53Å | 1.45Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C43 | S44 | sing | 1.81Å | 1.75Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| S44 | H44 | sing | 1.35Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P24 | O23 | HOP1 | 112.4° | 106.8° |
| O23 | P24 | O25 | 112.4° | 109.5° |
| O23 | P24 | O26 | 110.4° | 109.5° |
| O23 | P24 | O27 | 100.6° | 109.5° |
| O25 | P24 | O26 | 111.8° | 109.5° |
| O25 | P24 | O27 | 109.3° | 109.4° |
| P24 | O25 | HOP2 | 112.4° | 106.8° |
| O26 | P24 | O27 | 111.8° | 109.5° |
| P24 | O27 | C28 | 118.1° | 106.8° |
| O27 | C28 | C29 | 109.7° | 109.4° |
| O27 | C28 | H282 | 112.2° | 109.4° |
| O27 | C28 | H281 | 112.1° | 109.5° |
| C29 | C28 | H282 | 112.1° | 109.4° |
| C29 | C28 | H281 | 112.1° | 109.5° |
| C28 | C29 | C30 | 108.6° | 109.5° |
| C28 | C29 | C31 | 108.3° | 109.5° |
| C28 | C29 | C32 | 105.4° | 109.4° |
| H282 | C28 | H281 | 98.3° | 109.6° |
| C30 | C29 | C31 | 110.4° | 109.5° |
| C30 | C29 | C32 | 112.3° | 109.5° |
| C29 | C30 | H303 | 108.6° | 109.5° |
| C29 | C30 | H302 | 112.6° | 109.5° |
| C29 | C30 | H301 | 112.6° | 109.4° |
| C31 | C29 | C32 | 111.6° | 109.5° |
| C29 | C31 | H313 | 108.3° | 109.5° |
| C29 | C31 | H312 | 112.6° | 109.5° |
| C29 | C31 | H311 | 112.6° | 109.5° |
| C29 | C32 | O33 | 111.5° | 109.5° |
| C29 | C32 | C34 | 111.9° | 109.5° |
| C29 | C32 | H32 | 106.5° | 109.5° |
| H303 | C30 | H302 | 112.5° | 109.5° |
| H303 | C30 | H301 | 112.5° | 109.4° |
| H302 | C30 | H301 | 97.9° | 109.5° |
| H313 | C31 | H312 | 112.6° | 109.5° |
| H313 | C31 | H311 | 112.6° | 109.4° |
| H312 | C31 | H311 | 97.9° | 109.5° |
| O33 | C32 | C34 | 109.7° | 109.5° |
| O33 | C32 | H32 | 108.8° | 109.5° |
| C32 | O33 | H33 | 111.5° | 106.8° |
| C34 | C32 | H32 | 108.3° | 109.4° |
| C32 | C34 | O35 | 118.2° | 119.9° |
| C32 | C34 | N36 | 117.2° | 120.1° |
| O35 | C34 | N36 | 124.6° | 120.0° |
| C34 | N36 | C37 | 122.7° | 120.0° |
| C34 | N36 | H36 | 114.3° | 120.0° |
| C37 | N36 | H36 | 123.0° | 120.0° |
| N36 | C37 | C38 | 108.2° | 109.5° |
| N36 | C37 | H372 | 112.7° | 109.5° |
| N36 | C37 | H371 | 112.7° | 109.4° |
| C38 | C37 | H372 | 112.7° | 109.5° |
| C38 | C37 | H371 | 112.7° | 109.4° |
| C37 | C38 | C39 | 110.8° | 109.5° |
| C37 | C38 | H382 | 111.7° | 109.4° |
| C37 | C38 | H381 | 111.7° | 109.5° |
| H372 | C37 | H371 | 97.8° | 109.5° |
| C39 | C38 | H382 | 111.8° | 109.5° |
| C39 | C38 | H381 | 111.7° | 109.5° |
| C38 | C39 | O40 | 121.5° | 120.0° |
| C38 | C39 | N41 | 117.3° | 120.0° |
| H382 | C38 | H381 | 98.6° | 109.5° |
| O40 | C39 | N41 | 121.2° | 120.0° |
| C39 | N41 | C42 | 124.0° | 120.0° |
| C39 | N41 | H41 | 110.5° | 119.9° |
| C42 | N41 | H41 | 125.4° | 120.0° |
| N41 | C42 | C43 | 108.5° | 109.5° |
| N41 | C42 | H422 | 112.5° | 109.5° |
| N41 | C42 | H421 | 112.5° | 109.4° |
| C43 | C42 | H422 | 112.6° | 109.5° |
| C43 | C42 | H421 | 112.6° | 109.5° |
| C42 | C43 | S44 | 105.7° | 109.5° |
| C42 | C43 | H431 | 113.6° | 109.5° |
| C42 | C43 | H432 | 113.6° | 109.5° |
| H422 | C42 | H421 | 97.9° | 109.4° |
| S44 | C43 | H431 | 113.7° | 109.5° |
| S44 | C43 | H432 | 113.7° | 109.5° |
| C43 | S44 | H44 | 105.7° | 100.0° |
| H431 | C43 | H432 | 96.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | P24 | O25 | O26 | 124.8° | 120.0° |
| O23 | P24 | O25 | O27 | 110.9° | 120.0° |
| O23 | P24 | O26 | O27 | 111.1° | 120.0° |
| O23 | P24 | O25 | HOP2 | 180.0° | 59.9° |
| O23 | P24 | O27 | C28 | 166.8° | 180.0° |
| HOP1 | O23 | P24 | O25 | 180.0° | 60.0° |
| HOP1 | O23 | P24 | O26 | 54.4° | 60.0° |
| HOP1 | O23 | P24 | O27 | 63.8° | 180.0° |
| O25 | P24 | O26 | O27 | 122.9° | 119.9° |
| O25 | P24 | O27 | C28 | 74.7° | 60.0° |
| O26 | P24 | O25 | HOP2 | 55.1° | 180.0° |
| O26 | P24 | O27 | C28 | 49.6° | 60.0° |
| O27 | P24 | O25 | HOP2 | 69.2° | 60.1° |
| P24 | O27 | C28 | C29 | 137.0° | 180.0° |
| P24 | O27 | C28 | H282 | 97.7° | 60.1° |
| P24 | O27 | C28 | H281 | 11.8° | 60.0° |
| O27 | C28 | C29 | H282 | 125.3° | 119.9° |
| O27 | C28 | C29 | H281 | 125.3° | 120.0° |
| O27 | C28 | H282 | H281 | 118.1° | 120.0° |
| O27 | C28 | C29 | C30 | 58.1° | 59.9° |
| O27 | C28 | C29 | C31 | 61.8° | 60.0° |
| O27 | C28 | C29 | C32 | 178.6° | 180.0° |
| C29 | C28 | H282 | H281 | 118.0° | 120.1° |
| C28 | C29 | C30 | C31 | 118.6° | 120.0° |
| C28 | C29 | C30 | C32 | 116.2° | 120.0° |
| C28 | C29 | C31 | C32 | 115.6° | 120.0° |
| C28 | C29 | C30 | H303 | 180.0° | 53.1° |
| C28 | C29 | C30 | H302 | 54.8° | 67.0° |
| C28 | C29 | C30 | H301 | 54.7° | 173.0° |
| C28 | C29 | C31 | H313 | 180.0° | 63.7° |
| C28 | C29 | C31 | H312 | 54.8° | 176.2° |
| C28 | C29 | C31 | H311 | 54.8° | 56.2° |
| C28 | C29 | C32 | O33 | 56.9° | 65.9° |
| C28 | C29 | C32 | C34 | 179.8° | 54.2° |
| C28 | C29 | C32 | H32 | 61.6° | 174.1° |
| H282 | C28 | C29 | C30 | 176.6° | 60.0° |
| H282 | C28 | C29 | C31 | 63.5° | 179.9° |
| H282 | C28 | C29 | C32 | 56.1° | 60.1° |
| H281 | C28 | C29 | C30 | 67.2° | 179.9° |
| H281 | C28 | C29 | C31 | 172.9° | 60.0° |
| H281 | C28 | C29 | C32 | 53.3° | 60.0° |
| C30 | C29 | C31 | C32 | 125.6° | 120.1° |
| C29 | C30 | H303 | H302 | 125.3° | 120.1° |
| C29 | C30 | H303 | H301 | 125.3° | 119.9° |
| C29 | C30 | H302 | H301 | 118.5° | 120.0° |
| C30 | C29 | C31 | H313 | 61.2° | 176.3° |
| C30 | C29 | C31 | H312 | 64.0° | 56.2° |
| C30 | C29 | C31 | H311 | 173.5° | 63.8° |
| C30 | C29 | C32 | O33 | 61.2° | 174.1° |
| C30 | C29 | C32 | C34 | 62.2° | 65.8° |
| C30 | C29 | C32 | H32 | 179.7° | 54.1° |
| C31 | C29 | C30 | H303 | 61.4° | 173.1° |
| C31 | C29 | C30 | H302 | 173.4° | 53.0° |
| C31 | C29 | C30 | H301 | 63.9° | 67.1° |
| C29 | C31 | H313 | H312 | 125.2° | 120.0° |
| C29 | C31 | H313 | H311 | 125.2° | 120.0° |
| C29 | C31 | H312 | H311 | 118.6° | 120.0° |
| C31 | C29 | C32 | O33 | 174.3° | 54.1° |
| C31 | C29 | C32 | C34 | 62.4° | 174.2° |
| C31 | C29 | C32 | H32 | 55.8° | 65.9° |
| C32 | C29 | C30 | H303 | 63.8° | 66.9° |
| C32 | C29 | C30 | H302 | 61.4° | 173.0° |
| C32 | C29 | C30 | H301 | 170.9° | 53.0° |
| C32 | C29 | C31 | H313 | 64.4° | 56.2° |
| C32 | C29 | C31 | H312 | 170.4° | 63.8° |
| C32 | C29 | C31 | H311 | 60.8° | 176.2° |
| C29 | C32 | O33 | C34 | 124.6° | 120.1° |
| C29 | C32 | O33 | H32 | 117.1° | 120.0° |
| C29 | C32 | C34 | H32 | 117.1° | 120.0° |
| C29 | C32 | O33 | H33 | 180.0° | 60.0° |
| C29 | C32 | C34 | O35 | 85.9° | 109.2° |
| C29 | C32 | C34 | N36 | 93.8° | 70.7° |
| H303 | C30 | H302 | H301 | 118.4° | 119.9° |
| H313 | C31 | H312 | H311 | 118.6° | 119.9° |
| O33 | C32 | C34 | H32 | 118.6° | 120.0° |
| O33 | C32 | C34 | O35 | 149.7° | 10.9° |
| O33 | C32 | C34 | N36 | 30.5° | 169.2° |
| C34 | C32 | O33 | H33 | 55.4° | 60.1° |
| C32 | C34 | O35 | N36 | 179.8° | 179.9° |
| C32 | C34 | N36 | C37 | 180.0° | 176.3° |
| C32 | C34 | N36 | H36 | 0.0° | 3.6° |
| H32 | C32 | O33 | H33 | 62.9° | 180.0° |
| H32 | C32 | C34 | O35 | 31.1° | 130.9° |
| H32 | C32 | C34 | N36 | 149.1° | 49.2° |
| O35 | C34 | N36 | C37 | 0.2° | 3.8° |
| O35 | C34 | N36 | H36 | 179.8° | 176.3° |
| C34 | N36 | C37 | H36 | 180.0° | 179.9° |
| C34 | N36 | C37 | C38 | 100.2° | 180.0° |
| C34 | N36 | C37 | H372 | 134.5° | 59.9° |
| C34 | N36 | C37 | H371 | 25.1° | 60.1° |
| N36 | C37 | C38 | H372 | 125.2° | 120.1° |
| N36 | C37 | C38 | H371 | 125.3° | 119.9° |
| N36 | C37 | H372 | H371 | 118.6° | 119.9° |
| N36 | C37 | C38 | C39 | 74.1° | 180.0° |
| N36 | C37 | C38 | H382 | 51.3° | 60.0° |
| N36 | C37 | C38 | H381 | 160.7° | 60.0° |
| H36 | N36 | C37 | C38 | 79.8° | 0.0° |
| H36 | N36 | C37 | H372 | 45.5° | 120.1° |
| H36 | N36 | C37 | H371 | 154.9° | 120.0° |
| C38 | C37 | H372 | H371 | 118.6° | 120.0° |
| C37 | C38 | C39 | H382 | 125.3° | 120.0° |
| C37 | C38 | C39 | H381 | 125.3° | 120.0° |
| C37 | C38 | H382 | H381 | 117.6° | 120.0° |
| C37 | C38 | C39 | O40 | 75.3° | 0.0° |
| C37 | C38 | C39 | N41 | 104.3° | 180.0° |
| H372 | C37 | C38 | C39 | 160.7° | 60.0° |
| H372 | C37 | C38 | H382 | 74.0° | 180.0° |
| H372 | C37 | C38 | H381 | 35.4° | 60.0° |
| H371 | C37 | C38 | C39 | 51.3° | 60.0° |
| H371 | C37 | C38 | H382 | 176.6° | 60.0° |
| H371 | C37 | C38 | H381 | 74.0° | 179.9° |
| C39 | C38 | H382 | H381 | 117.6° | 120.0° |
| C38 | C39 | O40 | N41 | 179.6° | 180.0° |
| C38 | C39 | N41 | C42 | 179.9° | 179.9° |
| C38 | C39 | N41 | H41 | 0.0° | 0.0° |
| H382 | C38 | C39 | O40 | 159.5° | 120.0° |
| H382 | C38 | C39 | N41 | 21.0° | 60.0° |
| H381 | C38 | C39 | O40 | 50.0° | 120.1° |
| H381 | C38 | C39 | N41 | 130.4° | 60.0° |
| O40 | C39 | N41 | C42 | 0.5° | 0.1° |
| O40 | C39 | N41 | H41 | 179.5° | 180.0° |
| C39 | N41 | C42 | H41 | 180.0° | 179.9° |
| C39 | N41 | C42 | C43 | 92.6° | 180.0° |
| C39 | N41 | C42 | H422 | 142.1° | 59.9° |
| C39 | N41 | C42 | H421 | 32.7° | 60.0° |
| N41 | C42 | C43 | H422 | 125.2° | 120.1° |
| N41 | C42 | C43 | H421 | 125.2° | 119.9° |
| N41 | C42 | H422 | H421 | 118.4° | 119.9° |
| N41 | C42 | C43 | S44 | 179.8° | 179.9° |
| N41 | C42 | C43 | H431 | 54.9° | 59.9° |
| N41 | C42 | C43 | H432 | 54.5° | 60.0° |
| H41 | N41 | C42 | C43 | 87.4° | 0.1° |
| H41 | N41 | C42 | H422 | 37.8° | 120.0° |
| H41 | N41 | C42 | H421 | 147.3° | 120.1° |
| C43 | C42 | H422 | H421 | 118.5° | 120.0° |
| C42 | C43 | S44 | H431 | 125.3° | 120.0° |
| C42 | C43 | S44 | H432 | 125.2° | 120.0° |
| C42 | C43 | H431 | H432 | 119.5° | 120.0° |
| C42 | C43 | S44 | H44 | 180.0° | 180.0° |
| H422 | C42 | C43 | S44 | 54.6° | 60.0° |
| H422 | C42 | C43 | H431 | 179.9° | 180.0° |
| H422 | C42 | C43 | H432 | 70.7° | 60.0° |
| H421 | C42 | C43 | S44 | 55.0° | 60.0° |
| H421 | C42 | C43 | H431 | 70.3° | 60.0° |
| H421 | C42 | C43 | H432 | 179.7° | 180.0° |
| S44 | C43 | H431 | H432 | 119.6° | 120.0° |
| H431 | C43 | S44 | H44 | 54.7° | 60.0° |
| H432 | C43 | S44 | H44 | 54.8° | 60.0° |
