PSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| S | O1 | sing | 1.52Å | 1.62Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| C7 | S | sing | 1.76Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C8 | C7 | doub | 1.31Å | 1.45Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H8A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 118.1° | 120.1° |
| C3 | C1 | H1 | 121.0° | 119.9° |
| C1 | C3 | C5 | 121.5° | 120.0° |
| C1 | C3 | H3 | 119.2° | 120.0° |
| C2 | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | C4 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C4 | C2 | H2 | 119.5° | 120.0° |
| C2 | C4 | C6 | 119.8° | 120.0° |
| C2 | C4 | H4 | 120.1° | 120.0° |
| C5 | C3 | H3 | 119.2° | 120.0° |
| C3 | C5 | C6 | 119.7° | 119.9° |
| C3 | C5 | H5 | 120.1° | 120.1° |
| C6 | C4 | H4 | 120.1° | 120.0° |
| C4 | C6 | C5 | 119.9° | 119.9° |
| C4 | C6 | O1 | 122.0° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | O1 | 118.1° | 120.0° |
| C6 | O1 | S | 128.2° | 114.0° |
| O1 | S | O3 | 110.9° | 106.4° |
| O1 | S | C7 | 114.5° | 107.3° |
| O1 | S | O2 | 108.2° | 106.4° |
| O3 | S | C7 | 108.9° | 106.4° |
| O3 | S | O2 | 108.2° | 123.1° |
| C7 | S | O2 | 105.9° | 106.5° |
| S | C7 | C8 | 115.9° | 120.0° |
| S | C7 | H7 | 122.1° | 120.0° |
| C8 | C7 | H7 | 122.1° | 120.0° |
| C7 | C8 | H8 | 107.1° | 120.0° |
| C7 | C8 | H8A | 126.5° | 120.0° |
| H8 | C8 | H8A | 126.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C3 | C1 | C2 | C4 | 0.0° | 0.3° |
| C3 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.1° | 0.5° |
| C1 | C3 | C5 | H5 | 180.0° | 180.0° |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | C5 | 0.0° | 0.0° |
| C2 | C1 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 0.0° | 0.1° |
| C1 | C2 | C4 | H4 | 180.0° | 180.0° |
| H1 | C1 | C2 | C4 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H1 | C1 | C3 | C5 | 180.0° | 179.7° |
| H1 | C1 | C3 | H3 | 0.1° | 0.3° |
| C2 | C4 | C6 | H4 | 180.0° | 179.9° |
| C2 | C4 | C6 | C5 | 0.1° | 0.4° |
| C2 | C4 | C6 | O1 | 179.2° | 179.7° |
| H2 | C2 | C4 | C6 | 180.0° | 180.0° |
| H2 | C2 | C4 | H4 | 0.0° | 0.0° |
| C3 | C5 | C6 | C4 | 0.1° | 0.7° |
| C3 | C5 | C6 | H5 | 180.0° | 179.5° |
| C3 | C5 | C6 | O1 | 179.3° | 180.0° |
| H3 | C3 | C5 | C6 | 179.9° | 179.5° |
| H3 | C3 | C5 | H5 | 0.1° | 0.0° |
| C4 | C6 | C5 | O1 | 179.2° | 179.3° |
| C4 | C6 | C5 | H5 | 179.9° | 179.8° |
| C4 | C6 | O1 | S | 95.9° | 90.7° |
| H4 | C4 | C6 | C5 | 179.9° | 179.5° |
| H4 | C4 | C6 | O1 | 0.7° | 0.2° |
| C5 | C6 | O1 | S | 84.9° | 90.0° |
| H5 | C5 | C6 | O1 | 0.7° | 0.5° |
| C6 | O1 | S | O3 | 59.9° | 38.6° |
| C6 | O1 | S | C7 | 63.8° | 74.9° |
| C6 | O1 | S | O2 | 178.3° | 171.4° |
| O1 | S | O3 | C7 | 126.9° | 114.1° |
| O1 | S | O3 | O2 | 118.5° | 122.9° |
| O1 | S | C7 | O2 | 119.1° | 113.6° |
| O1 | S | C7 | C8 | 170.9° | 115.0° |
| O1 | S | C7 | H7 | 9.1° | 64.9° |
| O3 | S | C7 | O2 | 116.1° | 132.9° |
| O3 | S | C7 | C8 | 46.2° | 131.5° |
| O3 | S | C7 | H7 | 133.8° | 48.6° |
| S | C7 | C8 | H7 | 180.0° | 179.9° |
| S | C7 | C8 | H8 | 180.0° | 0.0° |
| S | C7 | C8 | H8A | 0.0° | 180.0° |
| O2 | S | C7 | C8 | 70.0° | 1.4° |
| O2 | S | C7 | H7 | 110.0° | 178.5° |
| C7 | C8 | H8 | H8A | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 179.9° |
| H7 | C7 | C8 | H8A | 180.0° | 0.0° |
