PSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | C6 | sing | 1.53Å | 1.52Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | OC5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| OC5 | HOC5 | sing | 0.97Å | 0.95Å | |
| C4 | CAB | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| C3 | OC3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| OC3 | HOC3 | sing | 0.97Å | 0.95Å | |
| C2 | P1 | sing | 1.82Å | 1.81Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| P1 | O2P | doub | 1.48Å | 1.64Å | |
| P1 | O1P | sing | 1.61Å | 1.48Å | |
| P1 | O3P | sing | 1.61Å | 1.42Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | CAA | HAA1 | 109.5° | 109.5° |
| C6 | CAA | HAA2 | 109.5° | 109.5° |
| C6 | CAA | HAA3 | 109.5° | 109.4° |
| CAA | C6 | C5 | 111.2° | 109.4° |
| CAA | C6 | H61 | 108.5° | 109.5° |
| CAA | C6 | H62 | 108.9° | 109.5° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| C5 | C6 | H61 | 108.5° | 109.5° |
| C5 | C6 | H62 | 108.9° | 109.4° |
| C6 | C5 | OC5 | 109.1° | 109.5° |
| C6 | C5 | C4 | 113.8° | 109.5° |
| C6 | C5 | H5 | 106.6° | 109.5° |
| H61 | C6 | H62 | 110.9° | 109.5° |
| OC5 | C5 | C4 | 108.8° | 109.4° |
| OC5 | C5 | H5 | 111.8° | 109.5° |
| C5 | OC5 | HOC5 | 109.5° | 106.8° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| C5 | C4 | CAB | 114.4° | 109.5° |
| C5 | C4 | C3 | 113.9° | 109.5° |
| C5 | C4 | H4 | 103.7° | 109.4° |
| CAB | C4 | C3 | 112.7° | 109.5° |
| CAB | C4 | H4 | 105.2° | 109.5° |
| C4 | CAB | HAB1 | 109.4° | 109.5° |
| C4 | CAB | HAB2 | 109.4° | 109.4° |
| C4 | CAB | HAB3 | 109.5° | 109.4° |
| C3 | C4 | H4 | 105.8° | 109.5° |
| C4 | C3 | OC3 | 108.7° | 109.5° |
| C4 | C3 | C2 | 107.4° | 109.5° |
| C4 | C3 | H3 | 110.7° | 109.5° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| OC3 | C3 | C2 | 107.4° | 109.5° |
| OC3 | C3 | H3 | 110.7° | 109.5° |
| C3 | OC3 | HOC3 | 109.5° | 106.8° |
| C2 | C3 | H3 | 111.9° | 109.4° |
| C3 | C2 | P1 | 113.8° | 109.5° |
| C3 | C2 | H21 | 107.1° | 109.5° |
| C3 | C2 | H22 | 108.1° | 109.4° |
| P1 | C2 | H21 | 107.1° | 109.5° |
| P1 | C2 | H22 | 108.1° | 109.4° |
| C2 | P1 | O2P | 97.7° | 109.5° |
| C2 | P1 | O1P | 113.9° | 109.5° |
| C2 | P1 | O3P | 115.1° | 109.5° |
| H21 | C2 | H22 | 112.9° | 109.5° |
| O2P | P1 | O1P | 111.9° | 109.4° |
| O2P | P1 | O3P | 117.1° | 109.5° |
| O1P | P1 | O3P | 101.8° | 109.5° |
| P1 | O1P | HO1P | 109.5° | 106.8° |
| P1 | O3P | HO3P | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| C6 | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| C6 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAA | C6 | C5 | H61 | 119.3° | 120.0° |
| CAA | C6 | C5 | H62 | 120.0° | 120.0° |
| CAA | C6 | H61 | H62 | 119.5° | 120.0° |
| CAA | C6 | C5 | OC5 | 37.5° | 65.0° |
| CAA | C6 | C5 | C4 | 159.1° | 175.0° |
| CAA | C6 | C5 | H5 | 83.4° | 55.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAA1 | CAA | C6 | C5 | 65.4° | 60.0° |
| HAA1 | CAA | C6 | H61 | 53.9° | 60.0° |
| HAA1 | CAA | C6 | H62 | 174.6° | 179.9° |
| HAA2 | CAA | C6 | C5 | 54.6° | 60.0° |
| HAA2 | CAA | C6 | H61 | 173.8° | 180.0° |
| HAA2 | CAA | C6 | H62 | 65.4° | 59.9° |
| HAA3 | CAA | C6 | C5 | 174.6° | 180.0° |
| HAA3 | CAA | C6 | H61 | 66.1° | 60.0° |
| HAA3 | CAA | C6 | H62 | 54.6° | 60.0° |
| C5 | C6 | H61 | H62 | 119.5° | 120.0° |
| C6 | C5 | OC5 | C4 | 124.6° | 120.0° |
| C6 | C5 | OC5 | H5 | 117.6° | 120.0° |
| C6 | C5 | C4 | H5 | 117.3° | 120.0° |
| C6 | C5 | OC5 | HOC5 | 8.7° | 60.0° |
| C6 | C5 | C4 | CAB | 130.5° | 65.0° |
| C6 | C5 | C4 | C3 | 1.0° | 175.0° |
| C6 | C5 | C4 | H4 | 115.5° | 55.0° |
| H61 | C6 | C5 | OC5 | 81.8° | 175.0° |
| H61 | C6 | C5 | C4 | 39.8° | 55.0° |
| H61 | C6 | C5 | H5 | 157.3° | 65.0° |
| H62 | C6 | C5 | OC5 | 157.4° | 55.0° |
| H62 | C6 | C5 | C4 | 80.9° | 65.0° |
| H62 | C6 | C5 | H5 | 36.6° | 175.0° |
| OC5 | C5 | C4 | H5 | 120.8° | 120.0° |
| OC5 | C5 | C4 | CAB | 107.6° | 55.0° |
| OC5 | C5 | C4 | C3 | 120.8° | 65.0° |
| OC5 | C5 | C4 | H4 | 6.3° | 175.0° |
| C4 | C5 | OC5 | HOC5 | 133.3° | 60.0° |
| C5 | C4 | CAB | C3 | 132.2° | 120.0° |
| C5 | C4 | CAB | H4 | 113.1° | 120.0° |
| C5 | C4 | C3 | H4 | 113.2° | 120.0° |
| C5 | C4 | CAB | HAB1 | 174.3° | 60.0° |
| C5 | C4 | CAB | HAB2 | 54.3° | 180.0° |
| C5 | C4 | CAB | HAB3 | 65.7° | 60.0° |
| C5 | C4 | C3 | OC3 | 83.1° | 60.0° |
| C5 | C4 | C3 | C2 | 161.0° | 180.0° |
| C5 | C4 | C3 | H3 | 38.6° | 60.0° |
| H5 | C5 | OC5 | HOC5 | 108.9° | 180.0° |
| H5 | C5 | C4 | CAB | 13.2° | 175.0° |
| H5 | C5 | C4 | C3 | 118.4° | 55.0° |
| H5 | C5 | C4 | H4 | 127.2° | 65.0° |
| CAB | C4 | C3 | H4 | 114.4° | 120.0° |
| C4 | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| C4 | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| C4 | CAB | HAB2 | HAB3 | 120.0° | 119.9° |
| CAB | C4 | C3 | OC3 | 49.3° | 60.0° |
| CAB | C4 | C3 | C2 | 66.6° | 60.0° |
| CAB | C4 | C3 | H3 | 171.0° | 180.0° |
| C3 | C4 | CAB | HAB1 | 42.2° | 60.0° |
| C3 | C4 | CAB | HAB2 | 77.8° | 60.0° |
| C3 | C4 | CAB | HAB3 | 162.2° | 180.0° |
| C4 | C3 | OC3 | C2 | 115.9° | 120.0° |
| C4 | C3 | OC3 | H3 | 121.7° | 120.0° |
| C4 | C3 | C2 | H3 | 121.6° | 120.0° |
| C4 | C3 | OC3 | HOC3 | 43.3° | 60.0° |
| C4 | C3 | C2 | P1 | 169.8° | 175.0° |
| C4 | C3 | C2 | H21 | 72.1° | 55.0° |
| C4 | C3 | C2 | H22 | 49.8° | 65.0° |
| H4 | C4 | CAB | HAB1 | 72.6° | 180.0° |
| H4 | C4 | CAB | HAB2 | 167.4° | 60.0° |
| H4 | C4 | CAB | HAB3 | 47.4° | 60.0° |
| H4 | C4 | C3 | OC3 | 163.7° | 180.0° |
| H4 | C4 | C3 | C2 | 47.8° | 60.0° |
| H4 | C4 | C3 | H3 | 74.6° | 60.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.1° |
| OC3 | C3 | C2 | H3 | 121.6° | 120.0° |
| OC3 | C3 | C2 | P1 | 73.4° | 65.0° |
| OC3 | C3 | C2 | H21 | 44.7° | 175.0° |
| OC3 | C3 | C2 | H22 | 166.6° | 55.0° |
| C2 | C3 | OC3 | HOC3 | 159.2° | 60.0° |
| C3 | C2 | P1 | H21 | 118.1° | 120.0° |
| C3 | C2 | P1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 118.8° | 120.0° |
| C3 | C2 | P1 | O2P | 59.2° | 55.0° |
| C3 | C2 | P1 | O1P | 177.4° | 65.0° |
| C3 | C2 | P1 | O3P | 65.6° | 175.0° |
| H3 | C3 | OC3 | HOC3 | 78.4° | 180.0° |
| H3 | C3 | C2 | P1 | 48.2° | 55.0° |
| H3 | C3 | C2 | H21 | 166.3° | 65.1° |
| H3 | C3 | C2 | H22 | 71.8° | 175.0° |
| P1 | C2 | H21 | H22 | 118.8° | 120.0° |
| C2 | P1 | O2P | O1P | 119.7° | 120.0° |
| C2 | P1 | O2P | O3P | 123.4° | 120.0° |
| C2 | P1 | O1P | O3P | 124.5° | 120.1° |
| C2 | P1 | O1P | HO1P | 91.7° | 60.0° |
| C2 | P1 | O3P | HO3P | 75.7° | 180.0° |
| H21 | C2 | P1 | O2P | 177.3° | 175.0° |
| H21 | C2 | P1 | O1P | 64.6° | 55.0° |
| H21 | C2 | P1 | O3P | 52.5° | 65.0° |
| H22 | C2 | P1 | O2P | 60.8° | 65.0° |
| H22 | C2 | P1 | O1P | 57.3° | 175.0° |
| H22 | C2 | P1 | O3P | 174.4° | 55.0° |
| O2P | P1 | O1P | O3P | 125.8° | 120.0° |
| O2P | P1 | O1P | HO1P | 158.6° | 180.0° |
| O2P | P1 | O3P | HO3P | 170.4° | 60.0° |
| O1P | P1 | O3P | HO3P | 48.1° | 60.0° |
| O3P | P1 | O1P | HO1P | 32.8° | 60.0° |
