PSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | P24 | sing | 1.62Å | 1.51Å | |
| O23 | H231 | sing | 0.98Å | 0.95Å | |
| P24 | O25 | doub | 1.50Å | 27.23Å | |
| P24 | O26 | sing | 1.62Å | 1.51Å | |
| P24 | O27 | sing | 1.62Å | 1.59Å | |
| O26 | H261 | sing | 0.98Å | 0.95Å | |
| O27 | C28 | sing | 1.42Å | 1.67Å | |
| C28 | C29 | sing | 1.55Å | 1.56Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.10Å | 1.12Å | |
| C29 | C30 | sing | 1.55Å | 1.56Å | |
| C29 | C31 | sing | 1.54Å | 1.56Å | |
| C29 | C32 | sing | 1.56Å | 1.55Å | |
| C30 | H301 | sing | 1.10Å | 1.12Å | |
| C30 | H302 | sing | 1.10Å | 1.12Å | |
| C30 | H303 | sing | 1.10Å | 1.12Å | |
| C31 | H311 | sing | 1.10Å | 1.12Å | |
| C31 | H312 | sing | 1.10Å | 1.12Å | |
| C31 | H313 | sing | 1.10Å | 1.12Å | |
| C32 | O33 | sing | 1.42Å | 1.44Å | |
| C32 | C34 | sing | 1.53Å | 1.51Å | |
| C32 | H321 | sing | 1.10Å | 1.12Å | |
| O33 | H331 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.23Å | 1.23Å | |
| C34 | N36 | sing | 1.39Å | 1.32Å | |
| N36 | C37 | sing | 1.44Å | 1.52Å | |
| N36 | H361 | sing | 1.02Å | 1.02Å | |
| C37 | C38 | sing | 1.52Å | 1.56Å | |
| C37 | H371 | sing | 1.10Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C38 | C39 | sing | 1.52Å | 1.53Å | |
| C38 | H381 | sing | 1.10Å | 1.12Å | |
| C38 | H382 | sing | 1.10Å | 1.12Å | |
| C39 | O40 | doub | 1.23Å | 1.24Å | |
| C39 | N41 | sing | 1.39Å | 1.39Å | |
| N41 | C42 | sing | 1.44Å | 1.52Å | |
| N41 | H411 | sing | 1.02Å | 1.02Å | |
| C42 | C43 | sing | 1.52Å | 1.52Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.10Å | 1.12Å | |
| C43 | S1 | sing | 1.82Å | 1.73Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| S1 | C1 | sing | 1.77Å | 1.80Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | HC21 | sing | 1.10Å | 1.11Å | |
| C2 | HC22 | sing | 1.10Å | 1.11Å | |
| C3 | C4 | sing | 1.52Å | 1.55Å | |
| C3 | HC31 | sing | 1.10Å | 1.12Å | |
| C3 | HC32 | sing | 1.10Å | 1.12Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C4 | HC43 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P24 | O23 | H231 | 128.5° | 118.9° |
| O23 | P24 | O25 | 128.5° | 115.3° |
| O23 | P24 | O26 | 115.1° | 103.3° |
| O23 | P24 | O27 | 109.2° | 103.8° |
| O25 | P24 | O26 | 112.7° | 115.0° |
| O25 | P24 | O27 | 69.8° | 115.1° |
| O26 | P24 | O27 | 109.8° | 102.7° |
| P24 | O26 | H261 | 115.1° | 118.9° |
| P24 | O27 | C28 | 97.0° | 118.3° |
| O27 | C28 | C29 | 141.4° | 111.1° |
| O27 | C28 | H281 | 101.4° | 107.4° |
| O27 | C28 | H282 | 101.4° | 107.8° |
| C29 | C28 | H281 | 101.4° | 111.0° |
| C29 | C28 | H282 | 101.4° | 111.1° |
| C28 | C29 | C30 | 109.9° | 108.8° |
| C28 | C29 | C31 | 110.0° | 109.7° |
| C28 | C29 | C32 | 108.0° | 111.2° |
| H281 | C28 | H282 | 106.3° | 108.3° |
| C30 | C29 | C31 | 105.5° | 107.4° |
| C30 | C29 | C32 | 113.6° | 108.6° |
| C29 | C30 | H301 | 112.0° | 110.9° |
| C29 | C30 | H302 | 109.9° | 111.7° |
| C29 | C30 | H303 | 112.0° | 111.5° |
| C31 | C29 | C32 | 109.8° | 111.1° |
| C29 | C31 | H311 | 112.0° | 111.5° |
| C29 | C31 | H312 | 110.0° | 111.0° |
| C29 | C31 | H313 | 112.0° | 111.6° |
| C29 | C32 | O33 | 110.8° | 109.8° |
| C29 | C32 | C34 | 116.4° | 114.2° |
| C29 | C32 | H321 | 103.7° | 109.8° |
| H301 | C30 | H302 | 112.1° | 107.3° |
| H301 | C30 | H303 | 98.4° | 107.8° |
| H302 | C30 | H303 | 112.1° | 107.3° |
| H311 | C31 | H312 | 112.0° | 107.3° |
| H311 | C31 | H313 | 98.4° | 107.1° |
| H312 | C31 | H313 | 112.0° | 108.1° |
| O33 | C32 | C34 | 110.2° | 106.4° |
| O33 | C32 | H321 | 110.8° | 107.1° |
| C32 | O33 | H331 | 110.9° | 106.6° |
| C34 | C32 | H321 | 104.4° | 109.2° |
| C32 | C34 | O35 | 120.4° | 122.3° |
| C32 | C34 | N36 | 114.4° | 112.8° |
| O35 | C34 | N36 | 125.2° | 124.9° |
| C34 | N36 | C37 | 127.4° | 123.0° |
| C34 | N36 | H361 | 108.4° | 119.4° |
| C37 | N36 | H361 | 124.1° | 117.5° |
| N36 | C37 | C38 | 106.2° | 109.8° |
| N36 | C37 | H371 | 113.5° | 109.3° |
| N36 | C37 | H372 | 113.5° | 109.3° |
| C38 | C37 | H371 | 113.5° | 110.6° |
| C38 | C37 | H372 | 113.5° | 110.6° |
| C37 | C38 | C39 | 112.0° | 112.5° |
| C37 | C38 | H381 | 111.2° | 110.1° |
| C37 | C38 | H382 | 111.3° | 110.1° |
| H371 | C37 | H372 | 97.0° | 107.3° |
| C39 | C38 | H381 | 111.3° | 108.3° |
| C39 | C38 | H382 | 111.3° | 108.3° |
| C38 | C39 | O40 | 118.7° | 123.1° |
| C38 | C39 | N41 | 105.9° | 111.6° |
| H381 | C38 | H382 | 99.1° | 107.4° |
| O40 | C39 | N41 | 135.0° | 125.2° |
| C39 | N41 | C42 | 117.1° | 122.9° |
| C39 | N41 | H411 | 117.4° | 118.6° |
| C42 | N41 | H411 | 125.5° | 118.5° |
| N41 | C42 | C43 | 108.4° | 113.0° |
| N41 | C42 | H421 | 112.6° | 106.6° |
| N41 | C42 | H422 | 112.6° | 108.0° |
| C43 | C42 | H421 | 112.6° | 109.4° |
| C43 | C42 | H422 | 112.6° | 111.9° |
| C42 | C43 | S1 | 101.2° | 112.2° |
| C42 | C43 | H431 | 115.4° | 110.9° |
| C42 | C43 | H432 | 115.4° | 109.5° |
| H421 | C42 | H422 | 97.9° | 107.8° |
| S1 | C43 | H431 | 115.4° | 108.5° |
| S1 | C43 | H432 | 115.4° | 107.6° |
| C43 | S1 | C1 | 119.0° | 100.1° |
| H431 | C43 | H432 | 95.0° | 108.0° |
| S1 | C1 | O1 | 117.5° | 123.0° |
| S1 | C1 | C2 | 119.6° | 112.7° |
| O1 | C1 | C2 | 122.2° | 124.3° |
| C1 | C2 | C3 | 108.3° | 112.0° |
| C1 | C2 | HC21 | 112.7° | 108.5° |
| C1 | C2 | HC22 | 112.7° | 108.6° |
| C3 | C2 | HC21 | 112.6° | 109.5° |
| C3 | C2 | HC22 | 112.6° | 109.5° |
| C2 | C3 | C4 | 107.4° | 111.5° |
| C2 | C3 | HC31 | 113.0° | 109.9° |
| C2 | C3 | HC32 | 113.0° | 109.9° |
| HC21 | C2 | HC22 | 97.8° | 108.7° |
| C4 | C3 | HC31 | 113.0° | 109.3° |
| C4 | C3 | HC32 | 113.0° | 109.3° |
| C3 | C4 | HC41 | 113.0° | 110.2° |
| C3 | C4 | HC42 | 107.4° | 111.0° |
| C3 | C4 | HC43 | 113.0° | 111.0° |
| HC31 | C3 | HC32 | 97.5° | 106.8° |
| HC41 | C4 | HC42 | 113.0° | 108.0° |
| HC41 | C4 | HC43 | 97.5° | 108.1° |
| HC42 | C4 | HC43 | 113.0° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | P24 | O25 | O26 | 157.3° | 120.1° |
| O23 | P24 | O25 | O27 | 99.0° | 120.9° |
| O23 | P24 | O26 | O27 | 123.8° | 107.7° |
| O23 | P24 | O26 | H261 | 180.0° | 78.4° |
| O23 | P24 | O27 | C28 | 107.9° | 53.1° |
| H231 | O23 | P24 | O25 | 180.0° | 48.8° |
| H231 | O23 | P24 | O26 | 23.1° | 77.5° |
| H231 | O23 | P24 | O27 | 100.9° | 175.6° |
| O25 | P24 | O26 | O27 | 75.7° | 125.8° |
| O25 | P24 | O26 | H261 | 19.5° | 48.1° |
| O25 | P24 | O27 | C28 | 127.0° | 180.0° |
| O26 | P24 | O27 | C28 | 19.2° | 54.3° |
| O27 | P24 | O26 | H261 | 56.2° | 173.9° |
| P24 | O27 | C28 | C29 | 171.2° | 180.0° |
| P24 | O27 | C28 | H281 | 46.0° | 58.5° |
| P24 | O27 | C28 | H282 | 63.5° | 58.0° |
| O27 | C28 | C29 | H281 | 125.2° | 119.4° |
| O27 | C28 | C29 | H282 | 125.3° | 120.0° |
| O27 | C28 | H281 | H282 | 105.7° | 116.2° |
| O27 | C28 | C29 | C30 | 166.7° | 60.6° |
| O27 | C28 | C29 | C31 | 77.6° | 56.7° |
| O27 | C28 | C29 | C32 | 42.2° | 180.0° |
| C29 | C28 | H281 | H282 | 105.7° | 122.2° |
| C28 | C29 | C30 | C31 | 118.6° | 118.7° |
| C28 | C29 | C30 | C32 | 121.2° | 121.1° |
| C28 | C29 | C31 | C32 | 118.8° | 123.3° |
| C28 | C29 | C30 | H301 | 54.7° | 177.0° |
| C28 | C29 | C30 | H302 | 180.0° | 63.3° |
| C28 | C29 | C30 | H303 | 54.7° | 56.8° |
| C28 | C29 | C31 | H311 | 54.7° | 64.9° |
| C28 | C29 | C31 | H312 | 180.0° | 175.5° |
| C28 | C29 | C31 | H313 | 54.7° | 54.8° |
| C28 | C29 | C32 | O33 | 86.6° | 59.0° |
| C28 | C29 | C32 | C34 | 146.4° | 60.4° |
| C28 | C29 | C32 | H321 | 32.4° | 176.6° |
| H281 | C28 | C29 | C30 | 68.1° | 180.0° |
| H281 | C28 | C29 | C31 | 47.7° | 62.7° |
| H281 | C28 | C29 | C32 | 167.5° | 60.6° |
| H282 | C28 | C29 | C30 | 41.4° | 59.5° |
| H282 | C28 | C29 | C31 | 157.1° | 176.7° |
| H282 | C28 | C29 | C32 | 83.0° | 60.0° |
| C30 | C29 | C31 | C32 | 122.8° | 118.6° |
| C29 | C30 | H301 | H302 | 124.1° | 122.3° |
| C29 | C30 | H301 | H303 | 118.0° | 122.4° |
| C29 | C30 | H302 | H303 | 125.3° | 122.6° |
| C30 | C29 | C31 | H311 | 173.2° | 53.2° |
| C30 | C29 | C31 | H312 | 61.5° | 66.4° |
| C30 | C29 | C31 | H313 | 63.8° | 172.9° |
| C30 | C29 | C32 | O33 | 151.2° | 60.5° |
| C30 | C29 | C32 | C34 | 24.2° | 180.0° |
| C30 | C29 | C32 | H321 | 89.8° | 57.0° |
| C31 | C29 | C30 | H301 | 63.8° | 64.3° |
| C31 | C29 | C30 | H302 | 61.4° | 55.4° |
| C31 | C29 | C30 | H303 | 173.3° | 175.5° |
| C29 | C31 | H311 | H312 | 124.2° | 121.8° |
| C29 | C31 | H311 | H313 | 117.9° | 122.4° |
| C29 | C31 | H312 | H313 | 125.3° | 122.7° |
| C31 | C29 | C32 | O33 | 33.4° | 178.5° |
| C31 | C29 | C32 | C34 | 93.7° | 62.1° |
| C31 | C29 | C32 | H321 | 152.3° | 60.9° |
| C32 | C29 | C30 | H301 | 175.9° | 55.9° |
| C32 | C29 | C30 | H302 | 58.9° | 175.6° |
| C32 | C29 | C30 | H303 | 66.4° | 64.3° |
| C32 | C29 | C31 | H311 | 64.0° | 171.8° |
| C32 | C29 | C31 | H312 | 61.2° | 52.2° |
| C32 | C29 | C31 | H313 | 173.5° | 68.5° |
| C29 | C32 | O33 | C34 | 130.4° | 124.1° |
| C29 | C32 | O33 | H321 | 114.6° | 119.2° |
| C29 | C32 | C34 | H321 | 113.6° | 123.3° |
| C29 | C32 | O33 | H331 | 180.0° | 105.1° |
| C29 | C32 | C34 | O35 | 58.9° | 86.6° |
| C29 | C32 | C34 | N36 | 121.1° | 94.5° |
| H301 | C30 | H302 | H303 | 109.5° | 115.6° |
| H311 | C31 | H312 | H313 | 109.5° | 115.2° |
| O33 | C32 | C34 | H321 | 119.0° | 115.3° |
| O33 | C32 | C34 | O35 | 173.7° | 34.8° |
| O33 | C32 | C34 | N36 | 6.3° | 144.1° |
| C34 | C32 | O33 | H331 | 49.6° | 19.0° |
| C32 | C34 | O35 | N36 | 179.9° | 178.8° |
| C32 | C34 | N36 | C37 | 176.7° | 178.8° |
| C32 | C34 | N36 | H361 | 3.3° | 0.7° |
| H321 | C32 | O33 | H331 | 65.4° | 135.7° |
| H321 | C32 | C34 | O35 | 54.7° | 150.1° |
| H321 | C32 | C34 | N36 | 125.3° | 28.8° |
| O35 | C34 | N36 | C37 | 3.3° | 0.0° |
| O35 | C34 | N36 | H361 | 176.7° | 178.2° |
| C34 | N36 | C37 | H361 | 180.0° | 178.2° |
| C34 | N36 | C37 | C38 | 115.6° | 90.0° |
| C34 | N36 | C37 | H371 | 119.1° | 31.4° |
| C34 | N36 | C37 | H372 | 9.7° | 148.5° |
| N36 | C37 | C38 | H371 | 125.3° | 120.6° |
| N36 | C37 | C38 | H372 | 125.3° | 120.7° |
| N36 | C37 | H371 | H372 | 119.4° | 118.4° |
| N36 | C37 | C38 | C39 | 28.7° | 59.4° |
| N36 | C37 | C38 | H381 | 96.6° | 179.7° |
| N36 | C37 | C38 | H382 | 153.9° | 61.6° |
| H361 | N36 | C37 | C38 | 64.4° | 91.8° |
| H361 | N36 | C37 | H371 | 60.8° | 146.8° |
| H361 | N36 | C37 | H372 | 170.3° | 29.7° |
| C38 | C37 | H371 | H372 | 119.4° | 120.6° |
| C37 | C38 | C39 | H381 | 125.2° | 121.9° |
| C37 | C38 | C39 | H382 | 125.3° | 121.9° |
| C37 | C38 | H381 | H382 | 117.2° | 119.8° |
| C37 | C38 | C39 | O40 | 57.0° | 0.1° |
| C37 | C38 | C39 | N41 | 129.4° | 180.0° |
| H371 | C37 | C38 | C39 | 154.0° | 180.0° |
| H371 | C37 | C38 | H381 | 28.7° | 59.1° |
| H371 | C37 | C38 | H382 | 80.8° | 59.1° |
| H372 | C37 | C38 | C39 | 96.6° | 61.3° |
| H372 | C37 | C38 | H381 | 138.1° | 59.6° |
| H372 | C37 | C38 | H382 | 28.7° | 177.7° |
| C39 | C38 | H381 | H382 | 117.2° | 116.8° |
| C38 | C39 | O40 | N41 | 171.3° | 179.9° |
| C38 | C39 | N41 | C42 | 178.0° | 179.9° |
| C38 | C39 | N41 | H411 | 2.0° | 0.1° |
| H381 | C38 | C39 | O40 | 177.7° | 121.8° |
| H381 | C38 | C39 | N41 | 4.1° | 58.1° |
| H382 | C38 | C39 | O40 | 68.3° | 122.0° |
| H382 | C38 | C39 | N41 | 105.3° | 58.1° |
| O40 | C39 | N41 | C42 | 9.9° | 0.0° |
| O40 | C39 | N41 | H411 | 170.1° | 180.0° |
| C39 | N41 | C42 | H411 | 180.0° | 180.0° |
| C39 | N41 | C42 | C43 | 80.4° | 90.0° |
| C39 | N41 | C42 | H421 | 44.9° | 149.9° |
| C39 | N41 | C42 | H422 | 154.4° | 34.3° |
| N41 | C42 | C43 | H421 | 125.2° | 118.5° |
| N41 | C42 | C43 | H422 | 125.2° | 122.1° |
| N41 | C42 | H421 | H422 | 118.5° | 115.7° |
| N41 | C42 | C43 | S1 | 178.2° | 58.5° |
| N41 | C42 | C43 | H431 | 52.9° | 180.0° |
| N41 | C42 | C43 | H432 | 56.5° | 60.8° |
| H411 | N41 | C42 | C43 | 99.6° | 90.0° |
| H411 | N41 | C42 | H421 | 135.1° | 30.1° |
| H411 | N41 | C42 | H422 | 25.6° | 145.7° |
| C43 | C42 | H421 | H422 | 118.5° | 121.9° |
| C42 | C43 | S1 | H431 | 125.3° | 122.9° |
| C42 | C43 | S1 | H432 | 125.3° | 120.5° |
| C42 | C43 | H431 | H432 | 121.2° | 120.0° |
| C42 | C43 | S1 | C1 | 64.6° | 177.1° |
| H421 | C42 | C43 | S1 | 56.6° | 60.0° |
| H421 | C42 | C43 | H431 | 178.1° | 61.5° |
| H421 | C42 | C43 | H432 | 68.7° | 179.3° |
| H422 | C42 | C43 | S1 | 52.9° | 179.3° |
| H422 | C42 | C43 | H431 | 72.4° | 57.8° |
| H422 | C42 | C43 | H432 | 178.2° | 61.3° |
| S1 | C43 | H431 | H432 | 121.2° | 116.3° |
| C43 | S1 | C1 | O1 | 52.0° | 0.0° |
| C43 | S1 | C1 | C2 | 136.8° | 180.0° |
| H431 | C43 | S1 | C1 | 60.6° | 60.0° |
| H432 | C43 | S1 | C1 | 170.1° | 56.6° |
| S1 | C1 | O1 | C2 | 171.0° | 180.0° |
| S1 | C1 | C2 | C3 | 109.0° | 179.1° |
| S1 | C1 | C2 | HC21 | 16.3° | 59.9° |
| S1 | C1 | C2 | HC22 | 125.8° | 58.0° |
| O1 | C1 | C2 | C3 | 80.2° | 0.9° |
| O1 | C1 | C2 | HC21 | 154.5° | 120.1° |
| O1 | C1 | C2 | HC22 | 45.0° | 122.0° |
| C1 | C2 | C3 | HC21 | 125.3° | 120.4° |
| C1 | C2 | C3 | HC22 | 125.3° | 120.5° |
| C1 | C2 | HC21 | HC22 | 118.6° | 117.9° |
| C1 | C2 | C3 | C4 | 178.7° | 178.6° |
| C1 | C2 | C3 | HC31 | 53.5° | 60.0° |
| C1 | C2 | C3 | HC32 | 56.0° | 57.2° |
| C3 | C2 | HC21 | HC22 | 118.6° | 119.5° |
| C2 | C3 | C4 | HC31 | 125.3° | 121.7° |
| C2 | C3 | C4 | HC32 | 125.3° | 121.7° |
| C2 | C3 | HC31 | HC32 | 118.9° | 119.2° |
| C2 | C3 | C4 | HC41 | 54.7° | 179.9° |
| C2 | C3 | C4 | HC42 | 180.0° | 60.2° |
| C2 | C3 | C4 | HC43 | 54.8° | 60.4° |
| HC21 | C2 | C3 | C4 | 56.0° | 58.2° |
| HC21 | C2 | C3 | HC31 | 178.7° | 179.6° |
| HC21 | C2 | C3 | HC32 | 69.3° | 63.2° |
| HC22 | C2 | C3 | C4 | 53.5° | 60.9° |
| HC22 | C2 | C3 | HC31 | 71.8° | 60.5° |
| HC22 | C2 | C3 | HC32 | 178.7° | 177.8° |
| C4 | C3 | HC31 | HC32 | 118.9° | 118.1° |
| C3 | C4 | HC41 | HC42 | 122.2° | 121.4° |
| C3 | C4 | HC41 | HC43 | 118.9° | 121.5° |
| C3 | C4 | HC42 | HC43 | 125.2° | 122.1° |
| HC31 | C3 | C4 | HC41 | 180.0° | 58.4° |
| HC31 | C3 | C4 | HC42 | 54.7° | 178.0° |
| HC31 | C3 | C4 | HC43 | 70.5° | 61.4° |
| HC32 | C3 | C4 | HC41 | 70.6° | 58.1° |
| HC32 | C3 | C4 | HC42 | 54.7° | 61.5° |
| HC32 | C3 | C4 | HC43 | 180.0° | 177.9° |
| HC41 | C4 | HC42 | HC43 | 109.5° | 116.9° |
