PAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1P | doub | 1.50Å | 1.64Å | |
| P1 | O2P | sing | 1.61Å | 1.62Å | |
| P1 | O3P | sing | 1.64Å | 1.72Å | |
| P1 | O4P | sing | 1.61Å | 1.62Å | |
| O2P | HO2P | sing | 0.98Å | 0.95Å | |
| O3P | C6 | sing | 1.40Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.62Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.10Å | 1.11Å | |
| C5 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.54Å | 1.61Å | |
| C5 | HC5 | sing | 1.10Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.54Å | 1.67Å | |
| C4 | HC4 | sing | 1.10Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C2 | sing | 1.54Å | 1.62Å | |
| C3 | HC3 | sing | 1.10Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | HC2 | sing | 1.10Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.46Å | 1.51Å | |
| C1 | HC11 | sing | 1.10Å | 1.11Å | |
| C1 | HC12 | sing | 1.10Å | 1.12Å | |
| N1 | C7 | sing | 1.47Å | 1.53Å | |
| N1 | C9 | sing | 1.46Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | HC71 | sing | 1.10Å | 1.12Å | |
| C7 | HC72 | sing | 1.10Å | 1.11Å | |
| C8 | O5 | sing | 1.42Å | 1.29Å | |
| C8 | O6 | sing | 1.42Å | 1.24Å | |
| C8 | HC8 | sing | 1.10Å | 1.12Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C9 | P2 | sing | 1.78Å | 1.78Å | |
| C9 | HC91 | sing | 1.10Å | 1.12Å | |
| C9 | HC92 | sing | 1.10Å | 1.12Å | |
| P2 | O5P | doub | 1.50Å | 1.62Å | |
| P2 | O6P | sing | 1.62Å | 1.62Å | |
| P2 | O7P | sing | 1.62Å | 1.60Å | |
| O6P | HO6P | sing | 0.98Å | 0.95Å | |
| O7P | HO7P | sing | 0.98Å | 0.95Å | |
| HO7 | O4P | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P1 | O2P | 108.2° | 117.1° |
| O1P | P1 | O3P | 111.9° | 106.0° |
| O1P | P1 | O4P | 108.2° | 118.0° |
| O2P | P1 | O3P | 110.2° | 103.6° |
| O2P | P1 | O4P | 109.0° | 105.2° |
| P1 | O2P | HO2P | 108.2° | 119.1° |
| O3P | P1 | O4P | 109.2° | 105.4° |
| P1 | O3P | C6 | 125.1° | 115.6° |
| P1 | O4P | HO7 | 109.5° | 119.1° |
| O3P | C6 | C5 | 118.9° | 111.9° |
| O3P | C6 | HC61 | 108.8° | 108.1° |
| O3P | C6 | HC62 | 108.8° | 107.5° |
| C5 | C6 | HC61 | 108.8° | 110.9° |
| C5 | C6 | HC62 | 108.8° | 110.3° |
| C6 | C5 | O1 | 106.1° | 108.7° |
| C6 | C5 | C4 | 116.6° | 115.9° |
| C6 | C5 | HC5 | 106.7° | 108.6° |
| HC61 | C6 | HC62 | 101.3° | 108.1° |
| O1 | C5 | C4 | 108.6° | 108.9° |
| O1 | C5 | HC5 | 115.1° | 104.8° |
| C5 | O1 | HO1 | 106.0° | 106.1° |
| C4 | C5 | HC5 | 104.1° | 109.4° |
| C5 | C4 | O4 | 104.2° | 107.9° |
| C5 | C4 | C3 | 120.4° | 115.0° |
| C5 | C4 | HC4 | 105.0° | 109.2° |
| O4 | C4 | C3 | 106.8° | 108.0° |
| O4 | C4 | HC4 | 119.1° | 106.3° |
| C4 | O4 | HO4 | 104.2° | 106.2° |
| C3 | C4 | HC4 | 102.4° | 110.0° |
| C4 | C3 | O3 | 103.2° | 109.3° |
| C4 | C3 | C2 | 118.0° | 114.2° |
| C4 | C3 | HC3 | 106.4° | 110.8° |
| O3 | C3 | C2 | 103.4° | 106.5° |
| O3 | C3 | HC3 | 120.4° | 106.5° |
| C3 | O3 | HO3 | 103.2° | 106.0° |
| C2 | C3 | HC3 | 106.3° | 109.2° |
| C3 | C2 | O2 | 111.7° | 108.8° |
| C3 | C2 | C1 | 118.6° | 115.8° |
| C3 | C2 | HC2 | 99.6° | 109.8° |
| O2 | C2 | C1 | 103.7° | 107.6° |
| O2 | C2 | HC2 | 115.6° | 105.8° |
| C2 | O2 | HO2 | 111.6° | 106.1° |
| C1 | C2 | HC2 | 108.2° | 108.6° |
| C2 | C1 | N1 | 120.1° | 112.4° |
| C2 | C1 | HC11 | 108.5° | 110.4° |
| C2 | C1 | HC12 | 108.4° | 109.4° |
| N1 | C1 | HC11 | 108.4° | 109.0° |
| N1 | C1 | HC12 | 108.4° | 108.1° |
| C1 | N1 | C7 | 116.9° | 109.5° |
| C1 | N1 | C9 | 111.7° | 111.7° |
| HC11 | C1 | HC12 | 101.6° | 107.4° |
| C7 | N1 | C9 | 111.0° | 110.1° |
| N1 | C7 | C8 | 115.6° | 111.1° |
| N1 | C7 | HC71 | 110.0° | 108.9° |
| N1 | C7 | HC72 | 110.0° | 109.5° |
| N1 | C9 | P2 | 113.3° | 103.8° |
| N1 | C9 | HC91 | 110.8° | 113.3° |
| N1 | C9 | HC92 | 110.8° | 112.0° |
| C8 | C7 | HC71 | 109.9° | 110.0° |
| C8 | C7 | HC72 | 110.0° | 110.2° |
| C7 | C8 | O5 | 120.5° | 107.7° |
| C7 | C8 | O6 | 117.6° | 109.0° |
| C7 | C8 | HC8 | 123.7° | 110.9° |
| HC71 | C7 | HC72 | 100.2° | 107.1° |
| O5 | C8 | O6 | 121.9° | 110.4° |
| O5 | C8 | HC8 | 48.6° | 109.0° |
| C8 | O5 | HO5 | 120.5° | 107.0° |
| O6 | C8 | HC8 | 99.1° | 109.8° |
| C8 | O6 | HO6 | 117.6° | 107.0° |
| P2 | C9 | HC91 | 110.8° | 112.7° |
| P2 | C9 | HC92 | 110.8° | 107.2° |
| C9 | P2 | O5P | 104.2° | 116.6° |
| C9 | P2 | O6P | 114.7° | 104.2° |
| C9 | P2 | O7P | 107.1° | 102.5° |
| HC91 | C9 | HC92 | 99.5° | 107.8° |
| O5P | P2 | O6P | 109.6° | 115.1° |
| O5P | P2 | O7P | 111.2° | 114.1° |
| O6P | P2 | O7P | 109.9° | 102.7° |
| P2 | O6P | HO6P | 114.7° | 118.9° |
| P2 | O7P | HO7P | 107.1° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P1 | O2P | O3P | 122.6° | 116.3° |
| O1P | P1 | O2P | O4P | 117.5° | 133.3° |
| O1P | P1 | O3P | O4P | 119.8° | 125.8° |
| O1P | P1 | O2P | HO2P | 180.0° | 57.5° |
| O1P | P1 | O3P | C6 | 60.2° | 60.0° |
| O1P | P1 | O4P | HO7 | 174.9° | 57.0° |
| O2P | P1 | O3P | O4P | 119.7° | 110.3° |
| O2P | P1 | O3P | C6 | 179.3° | 176.2° |
| O2P | P1 | O4P | HO7 | 57.5° | 75.8° |
| O3P | P1 | O2P | HO2P | 57.3° | 173.8° |
| P1 | O3P | C6 | C5 | 169.0° | 180.0° |
| P1 | O3P | C6 | HC61 | 43.8° | 57.6° |
| P1 | O3P | C6 | HC62 | 65.7° | 58.8° |
| O3P | P1 | O4P | HO7 | 63.0° | 175.1° |
| O4P | P1 | O2P | HO2P | 62.5° | 75.8° |
| O4P | P1 | O3P | C6 | 59.6° | 65.8° |
| O3P | C6 | C5 | HC61 | 125.2° | 120.7° |
| O3P | C6 | C5 | HC62 | 125.2° | 119.6° |
| O3P | C6 | HC61 | HC62 | 114.5° | 116.0° |
| O3P | C6 | C5 | O1 | 171.8° | 62.2° |
| O3P | C6 | C5 | C4 | 50.8° | 60.8° |
| O3P | C6 | C5 | HC5 | 65.0° | 175.7° |
| C5 | C6 | HC61 | HC62 | 114.5° | 121.0° |
| C6 | C5 | O1 | C4 | 126.0° | 127.1° |
| C6 | C5 | O1 | HC5 | 117.8° | 115.9° |
| C6 | C5 | C4 | HC5 | 117.3° | 123.1° |
| C6 | C5 | O1 | HO1 | 180.0° | 157.7° |
| C6 | C5 | C4 | O4 | 60.5° | 55.1° |
| C6 | C5 | C4 | C3 | 180.0° | 175.7° |
| C6 | C5 | C4 | HC4 | 65.5° | 60.0° |
| HC61 | C6 | C5 | O1 | 63.0° | 177.1° |
| HC61 | C6 | C5 | C4 | 176.0° | 60.0° |
| HC61 | C6 | C5 | HC5 | 60.2° | 63.6° |
| HC62 | C6 | C5 | O1 | 46.6° | 57.4° |
| HC62 | C6 | C5 | C4 | 74.4° | 179.7° |
| HC62 | C6 | C5 | HC5 | 169.8° | 56.1° |
| O1 | C5 | C4 | HC5 | 123.1° | 114.1° |
| O1 | C5 | C4 | O4 | 179.9° | 177.9° |
| O1 | C5 | C4 | C3 | 60.3° | 61.4° |
| O1 | C5 | C4 | HC4 | 54.2° | 62.8° |
| C4 | C5 | O1 | HO1 | 54.0° | 75.3° |
| C5 | C4 | O4 | C3 | 128.4° | 124.9° |
| C5 | C4 | O4 | HC4 | 116.5° | 117.1° |
| C5 | C4 | C3 | HC4 | 115.8° | 123.8° |
| C5 | C4 | O4 | HO4 | 180.0° | 169.7° |
| C5 | C4 | C3 | O3 | 157.3° | 57.0° |
| C5 | C4 | C3 | C2 | 89.5° | 176.1° |
| C5 | C4 | C3 | HC3 | 29.7° | 60.1° |
| HC5 | C5 | O1 | HO1 | 62.2° | 41.7° |
| HC5 | C5 | C4 | O4 | 56.8° | 68.0° |
| HC5 | C5 | C4 | C3 | 62.8° | 52.6° |
| HC5 | C5 | C4 | HC4 | 177.2° | 176.9° |
| O4 | C4 | C3 | HC4 | 125.9° | 115.6° |
| O4 | C4 | C3 | O3 | 39.0° | 63.6° |
| O4 | C4 | C3 | C2 | 152.2° | 55.5° |
| O4 | C4 | C3 | HC3 | 88.6° | 179.3° |
| C3 | C4 | O4 | HO4 | 51.5° | 65.4° |
| C4 | C3 | O3 | C2 | 123.5° | 123.8° |
| C4 | C3 | O3 | HC3 | 118.3° | 119.8° |
| C4 | C3 | C2 | HC3 | 119.3° | 124.7° |
| C4 | C3 | O3 | HO3 | 179.9° | 138.0° |
| C4 | C3 | C2 | O2 | 68.7° | 56.6° |
| C4 | C3 | C2 | C1 | 170.8° | 64.7° |
| C4 | C3 | C2 | HC2 | 53.9° | 171.9° |
| HC4 | C4 | O4 | HO4 | 63.5° | 52.6° |
| HC4 | C4 | C3 | O3 | 86.8° | 179.2° |
| HC4 | C4 | C3 | C2 | 26.4° | 60.1° |
| HC4 | C4 | C3 | HC3 | 145.6° | 63.7° |
| O3 | C3 | C2 | HC3 | 127.6° | 114.6° |
| O3 | C3 | C2 | O2 | 178.2° | 64.2° |
| O3 | C3 | C2 | C1 | 57.8° | 174.5° |
| O3 | C3 | C2 | HC2 | 59.1° | 51.1° |
| C2 | C3 | O3 | HO3 | 56.6° | 14.1° |
| C3 | C2 | O2 | C1 | 128.9° | 126.1° |
| C3 | C2 | O2 | HC2 | 112.9° | 117.9° |
| C3 | C2 | C1 | HC2 | 112.2° | 124.1° |
| C3 | C2 | O2 | HO2 | 180.0° | 64.7° |
| C3 | C2 | C1 | N1 | 48.0° | 58.0° |
| C3 | C2 | C1 | HC11 | 173.3° | 180.0° |
| C3 | C2 | C1 | HC12 | 77.2° | 62.1° |
| HC3 | C3 | O3 | HO3 | 61.7° | 102.2° |
| HC3 | C3 | C2 | O2 | 50.6° | 178.7° |
| HC3 | C3 | C2 | C1 | 69.9° | 60.0° |
| HC3 | C3 | C2 | HC2 | 173.2° | 63.4° |
| O2 | C2 | C1 | HC2 | 123.3° | 114.0° |
| O2 | C2 | C1 | N1 | 76.4° | 179.9° |
| O2 | C2 | C1 | HC11 | 48.8° | 58.1° |
| O2 | C2 | C1 | HC12 | 158.3° | 59.8° |
| C1 | C2 | O2 | HO2 | 51.1° | 169.2° |
| C2 | C1 | N1 | HC11 | 125.3° | 122.7° |
| C2 | C1 | N1 | HC12 | 125.2° | 120.8° |
| C2 | C1 | HC11 | HC12 | 114.1° | 119.1° |
| C2 | C1 | N1 | C7 | 153.2° | 62.7° |
| C2 | C1 | N1 | C9 | 77.5° | 175.0° |
| HC2 | C2 | O2 | HO2 | 67.1° | 53.2° |
| HC2 | C2 | C1 | N1 | 160.3° | 66.0° |
| HC2 | C2 | C1 | HC11 | 74.5° | 55.9° |
| HC2 | C2 | C1 | HC12 | 35.1° | 173.9° |
| N1 | C1 | HC11 | HC12 | 114.0° | 116.9° |
| C1 | N1 | C7 | C9 | 129.6° | 123.2° |
| C1 | N1 | C7 | C8 | 90.0° | 178.7° |
| C1 | N1 | C7 | HC71 | 144.8° | 60.0° |
| C1 | N1 | C7 | HC72 | 35.3° | 56.7° |
| C1 | N1 | C9 | P2 | 74.9° | 62.5° |
| C1 | N1 | C9 | HC91 | 159.8° | 60.1° |
| C1 | N1 | C9 | HC92 | 50.4° | 177.8° |
| HC11 | C1 | N1 | C7 | 81.5° | 60.0° |
| HC11 | C1 | N1 | C9 | 47.8° | 62.3° |
| HC12 | C1 | N1 | C7 | 27.9° | 176.5° |
| HC12 | C1 | N1 | C9 | 157.3° | 54.2° |
| N1 | C7 | C8 | HC71 | 125.2° | 120.6° |
| N1 | C7 | C8 | HC72 | 125.3° | 121.6° |
| N1 | C7 | HC71 | HC72 | 115.8° | 118.3° |
| N1 | C7 | C8 | O5 | 63.3° | 59.3° |
| N1 | C7 | C8 | O6 | 119.1° | 179.0° |
| N1 | C7 | C8 | HC8 | 5.3° | 60.0° |
| C7 | N1 | C9 | P2 | 57.4° | 175.6° |
| C7 | N1 | C9 | HC91 | 67.9° | 61.9° |
| C7 | N1 | C9 | HC92 | 177.3° | 60.3° |
| C9 | N1 | C7 | C8 | 140.4° | 58.1° |
| C9 | N1 | C7 | HC71 | 15.2° | 63.2° |
| C9 | N1 | C7 | HC72 | 94.3° | 180.0° |
| N1 | C9 | P2 | HC91 | 125.2° | 122.9° |
| N1 | C9 | P2 | HC92 | 125.3° | 118.6° |
| N1 | C9 | HC91 | HC92 | 116.6° | 124.5° |
| N1 | C9 | P2 | O5P | 91.0° | 60.0° |
| N1 | C9 | P2 | O6P | 149.2° | 67.9° |
| N1 | C9 | P2 | O7P | 27.0° | 174.6° |
| C8 | C7 | HC71 | HC72 | 115.8° | 119.7° |
| C7 | C8 | O5 | O6 | 177.5° | 118.9° |
| C7 | C8 | O5 | HC8 | 109.8° | 120.4° |
| C7 | C8 | O6 | HC8 | 135.9° | 121.6° |
| C7 | C8 | O5 | HO5 | 180.0° | 156.7° |
| C7 | C8 | O6 | HO6 | 180.0° | 157.3° |
| HC71 | C7 | C8 | O5 | 61.9° | 179.9° |
| HC71 | C7 | C8 | O6 | 115.7° | 60.3° |
| HC71 | C7 | C8 | HC8 | 119.9° | 60.7° |
| HC72 | C7 | C8 | O5 | 171.4° | 62.3° |
| HC72 | C7 | C8 | O6 | 6.2° | 57.5° |
| HC72 | C7 | C8 | HC8 | 130.6° | 178.5° |
| O5 | C8 | O6 | HC8 | 46.5° | 120.3° |
| O5 | C8 | O6 | HO6 | 2.4° | 84.6° |
| O6 | C8 | O5 | HO5 | 2.5° | 84.4° |
| HC8 | C8 | O5 | HO5 | 70.1° | 36.3° |
| HC8 | C8 | O6 | HO6 | 44.0° | 35.7° |
| P2 | C9 | HC91 | HC92 | 116.7° | 118.1° |
| C9 | P2 | O5P | O6P | 123.2° | 122.4° |
| C9 | P2 | O5P | O7P | 115.1° | 119.3° |
| C9 | P2 | O6P | O7P | 120.8° | 106.6° |
| C9 | P2 | O6P | HO6P | 180.0° | 179.0° |
| C9 | P2 | O7P | HO7P | 180.0° | 177.7° |
| HC91 | C9 | P2 | O5P | 34.2° | 62.9° |
| HC91 | C9 | P2 | O6P | 85.5° | 169.1° |
| HC91 | C9 | P2 | O7P | 152.2° | 62.4° |
| HC92 | C9 | P2 | O5P | 143.7° | 178.7° |
| HC92 | C9 | P2 | O6P | 23.9° | 50.7° |
| HC92 | C9 | P2 | O7P | 98.3° | 56.0° |
| O5P | P2 | O6P | O7P | 122.5° | 124.5° |
| O5P | P2 | O6P | HO6P | 63.2° | 50.1° |
| O5P | P2 | O7P | HO7P | 66.7° | 50.7° |
| O6P | P2 | O7P | HO7P | 54.8° | 74.5° |
| O7P | P2 | O6P | HO6P | 59.3° | 74.5° |
