PDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.99Å | |
| O2 | S | sing | 1.52Å | 1.47Å | |
| O3 | S' | sing | 1.52Å | 1.50Å | |
| O4 | HO4 | sing | 0.97Å | 0.99Å | |
| O6 | HO6 | sing | 0.97Å | 0.99Å | |
| O1S | S | doub | 1.42Å | 4.88Å | |
| O2S | S | doub | 1.42Å | 4.03Å | |
| O3S | S | sing | 1.52Å | 1.62Å | |
| O3S | H3S | sing | 0.97Å | 0.95Å | |
| O1X | S' | doub | 1.42Å | 4.75Å | |
| O2X | S' | doub | 1.42Å | 4.38Å | |
| O3X | S' | sing | 1.52Å | 1.48Å | |
| O3X | HO' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 108.0° | 109.4° |
| C2 | C1 | O5 | 111.1° | 109.8° |
| C2 | C1 | H1 | 109.7° | 109.4° |
| C1 | C2 | C3 | 110.4° | 109.0° |
| C1 | C2 | O2 | 107.3° | 109.6° |
| C1 | C2 | H2 | 111.0° | 109.6° |
| O1 | C1 | O5 | 110.2° | 109.4° |
| O1 | C1 | H1 | 110.5° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O5 | C1 | H1 | 107.4° | 109.4° |
| C1 | O5 | C5 | 113.4° | 107.6° |
| C3 | C2 | O2 | 111.3° | 109.6° |
| C3 | C2 | H2 | 106.9° | 109.5° |
| C2 | C3 | C4 | 112.6° | 108.6° |
| C2 | C3 | O3 | 108.2° | 109.6° |
| C2 | C3 | H3 | 107.9° | 109.6° |
| O2 | C2 | H2 | 110.0° | 109.5° |
| C2 | O2 | S | 118.9° | 106.9° |
| C4 | C3 | O3 | 108.2° | 109.7° |
| C4 | C3 | H3 | 107.9° | 109.6° |
| C3 | C4 | C5 | 109.0° | 109.0° |
| C3 | C4 | O4 | 111.7° | 109.6° |
| C3 | C4 | H4 | 109.3° | 109.6° |
| O3 | C3 | H3 | 112.2° | 109.6° |
| C3 | O3 | S' | 122.0° | 106.8° |
| C5 | C4 | O4 | 112.3° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.6° |
| C4 | C5 | C6 | 114.0° | 109.5° |
| C4 | C5 | O5 | 110.8° | 109.8° |
| C4 | C5 | H5 | 104.8° | 109.4° |
| O4 | C4 | H4 | 105.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 106.9° |
| C6 | C5 | O5 | 107.4° | 109.4° |
| C6 | C5 | H5 | 108.2° | 109.3° |
| C5 | C6 | O6 | 109.9° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.4° |
| C5 | C6 | H62 | 109.2° | 109.5° |
| O5 | C5 | H5 | 111.6° | 109.4° |
| O6 | C6 | H61 | 109.4° | 109.4° |
| O6 | C6 | H62 | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 106.9° |
| H61 | C6 | H62 | 109.7° | 109.4° |
| O2 | S | O1S | 69.3° | 105.8° |
| O2 | S | O2S | 50.3° | 105.8° |
| O2 | S | O3S | 103.3° | 107.4° |
| O3 | S' | O1X | 66.4° | 105.7° |
| O3 | S' | O2X | 43.6° | 105.8° |
| O3 | S' | O3X | 108.9° | 107.4° |
| O1S | S | O2S | 29.1° | 125.3° |
| O1S | S | O3S | 158.6° | 105.7° |
| O2S | S | O3S | 153.3° | 105.8° |
| S | O3S | H3S | 103.3° | 106.8° |
| O1X | S' | O2X | 29.9° | 125.4° |
| O1X | S' | O3X | 156.7° | 105.7° |
| O2X | S' | O3X | 152.5° | 105.8° |
| S' | O3X | HO' | 108.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 121.5° | 120.4° |
| C2 | C1 | O1 | H1 | 119.9° | 119.8° |
| C2 | C1 | O5 | H1 | 119.9° | 120.1° |
| C1 | C2 | C3 | O2 | 119.0° | 119.9° |
| C1 | C2 | C3 | H2 | 120.8° | 119.9° |
| C1 | C2 | O2 | H2 | 120.8° | 120.2° |
| C1 | C2 | C3 | C4 | 53.4° | 53.7° |
| C1 | C2 | C3 | O3 | 172.9° | 173.6° |
| C1 | C2 | C3 | H3 | 65.5° | 66.0° |
| C2 | C1 | O5 | C5 | 57.2° | 67.5° |
| C2 | C1 | O1 | HO1 | 13.8° | 179.7° |
| C1 | C2 | O2 | S | 112.7° | 101.3° |
| O1 | C1 | O5 | H1 | 120.4° | 119.8° |
| O1 | C1 | C2 | C3 | 67.7° | 58.9° |
| O1 | C1 | C2 | O2 | 53.8° | 61.1° |
| O1 | C1 | C2 | H2 | 174.0° | 178.7° |
| O1 | C1 | O5 | C5 | 62.5° | 52.5° |
| O5 | C1 | C2 | C3 | 53.3° | 61.2° |
| O5 | C1 | C2 | O2 | 174.8° | 178.8° |
| O5 | C1 | C2 | H2 | 65.0° | 58.6° |
| C1 | O5 | C5 | C4 | 58.9° | 67.5° |
| C1 | O5 | C5 | C6 | 176.0° | 172.3° |
| C1 | O5 | C5 | H5 | 57.5° | 52.5° |
| O5 | C1 | O1 | HO1 | 135.3° | 59.9° |
| H1 | C1 | C2 | C3 | 171.9° | 178.6° |
| H1 | C1 | C2 | O2 | 66.7° | 58.7° |
| H1 | C1 | C2 | H2 | 53.5° | 61.5° |
| H1 | C1 | O5 | C5 | 177.1° | 172.4° |
| H1 | C1 | O1 | HO1 | 106.2° | 59.9° |
| C3 | C2 | O2 | H2 | 118.3° | 120.2° |
| C2 | C3 | C4 | O3 | 119.5° | 119.8° |
| C2 | C3 | C4 | H3 | 118.9° | 119.7° |
| C2 | C3 | O3 | H3 | 118.9° | 120.4° |
| C2 | C3 | C4 | C5 | 54.5° | 53.8° |
| C2 | C3 | C4 | O4 | 179.2° | 173.7° |
| C2 | C3 | C4 | H4 | 64.1° | 66.2° |
| C3 | C2 | O2 | S | 126.5° | 139.1° |
| C2 | C3 | O3 | S' | 127.3° | 122.6° |
| O2 | C2 | C3 | C4 | 172.4° | 173.7° |
| O2 | C2 | C3 | O3 | 68.1° | 66.5° |
| O2 | C2 | C3 | H3 | 53.5° | 53.9° |
| C2 | O2 | S | O1S | 79.4° | 175.7° |
| C2 | O2 | S | O2S | 105.2° | 40.9° |
| C2 | O2 | S | O3S | 79.6° | 71.7° |
| H2 | C2 | C3 | C4 | 67.4° | 66.1° |
| H2 | C2 | C3 | O3 | 52.1° | 53.7° |
| H2 | C2 | C3 | H3 | 173.7° | 174.1° |
| H2 | C2 | O2 | S | 8.2° | 18.9° |
| C4 | C3 | O3 | H3 | 118.9° | 120.5° |
| C3 | C4 | C5 | O4 | 124.3° | 119.9° |
| C3 | C4 | C5 | H4 | 119.0° | 119.9° |
| C3 | C4 | O4 | H4 | 118.8° | 120.2° |
| C3 | C4 | C5 | C6 | 176.9° | 178.5° |
| C3 | C4 | C5 | O5 | 55.6° | 61.3° |
| C3 | C4 | C5 | H5 | 64.9° | 58.7° |
| C4 | C3 | O3 | S' | 110.5° | 118.3° |
| C3 | C4 | O4 | HO4 | 22.5° | 180.0° |
| O3 | C3 | C4 | C5 | 174.0° | 173.6° |
| O3 | C3 | C4 | O4 | 61.3° | 66.5° |
| O3 | C3 | C4 | H4 | 55.5° | 53.7° |
| C3 | O3 | S' | O1X | 88.5° | 43.0° |
| C3 | O3 | S' | O2X | 112.7° | 177.8° |
| C3 | O3 | S' | O3X | 67.0° | 69.6° |
| H3 | C3 | C4 | C5 | 64.4° | 65.9° |
| H3 | C3 | C4 | O4 | 60.3° | 53.9° |
| H3 | C3 | C4 | H4 | 177.1° | 174.1° |
| H3 | C3 | O3 | S' | 8.4° | 2.2° |
| C5 | C4 | O4 | H4 | 118.3° | 120.2° |
| C4 | C5 | C6 | O5 | 123.1° | 120.4° |
| C4 | C5 | C6 | H5 | 116.2° | 119.9° |
| C4 | C5 | O5 | H5 | 116.4° | 120.1° |
| C4 | C5 | C6 | O6 | 125.9° | 179.9° |
| C4 | C5 | C6 | H61 | 114.1° | 60.1° |
| C4 | C5 | C6 | H62 | 6.0° | 59.8° |
| C5 | C4 | O4 | HO4 | 145.4° | 60.4° |
| O4 | C4 | C5 | C6 | 58.8° | 58.7° |
| O4 | C4 | C5 | O5 | 179.9° | 178.8° |
| O4 | C4 | C5 | H5 | 59.4° | 61.2° |
| H4 | C4 | C5 | C6 | 57.9° | 61.5° |
| H4 | C4 | C5 | O5 | 63.4° | 58.7° |
| H4 | C4 | C5 | H5 | 176.0° | 178.7° |
| H4 | C4 | O4 | HO4 | 96.3° | 59.8° |
| C6 | C5 | O5 | H5 | 118.5° | 119.8° |
| C5 | C6 | O6 | H61 | 120.1° | 120.0° |
| C5 | C6 | O6 | H62 | 119.8° | 120.1° |
| C5 | C6 | H61 | H62 | 119.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 158.0° | 180.0° |
| O5 | C5 | C6 | O6 | 2.7° | 59.7° |
| O5 | C5 | C6 | H61 | 122.8° | 60.2° |
| O5 | C5 | C6 | H62 | 117.1° | 179.8° |
| H5 | C5 | C6 | O6 | 118.0° | 60.0° |
| H5 | C5 | C6 | H61 | 2.1° | 180.0° |
| H5 | C5 | C6 | H62 | 122.2° | 60.0° |
| O6 | C6 | H61 | H62 | 119.8° | 120.0° |
| H61 | C6 | O6 | HO6 | 81.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 38.2° | 59.9° |
| O2 | S | O1S | O2S | 43.6° | 123.2° |
| O2 | S | O1S | O3S | 73.1° | 113.7° |
| O2 | S | O2S | O3S | 10.6° | 113.7° |
| O2 | S | O3S | H3S | 180.0° | 179.9° |
| O3 | S' | O1X | O2X | 34.5° | 123.2° |
| O3 | S' | O1X | O3X | 83.0° | 113.7° |
| O3 | S' | O2X | O3X | 0.6° | 113.8° |
| O3 | S' | O3X | HO' | 180.0° | 180.0° |
| O1S | S | O2S | O3S | 133.6° | 123.1° |
| O1S | S | O3S | H3S | 113.1° | 67.4° |
| O2S | S | O3S | H3S | 171.7° | 67.4° |
| O1X | S' | O2X | O3X | 130.6° | 123.1° |
| O1X | S' | O3X | HO' | 106.0° | 67.4° |
| O2X | S' | O3X | HO' | 179.5° | 67.3° |
