PMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C | S | sing | 1.81Å | 1.81Å | |
| C | H2A | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O2S | S | doub | 1.42Å | 1.48Å | |
| S | O1S | doub | 1.42Å | 1.49Å | |
| S | O3S | sing | 1.52Å | 1.44Å | |
| C6 | C1 | doub | 1.38Å | 1.47Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O3S | HO3S | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | S | 155.9° | 109.5° |
| C1 | C | H2A | 96.1° | 109.5° |
| C1 | C | H1 | 96.1° | 109.5° |
| C | C1 | C6 | 120.5° | 120.0° |
| C | C1 | C2 | 120.2° | 120.0° |
| S | C | H2A | 96.1° | 109.5° |
| S | C | H1 | 96.1° | 109.5° |
| C | S | O2S | 103.0° | 110.5° |
| C | S | O1S | 110.1° | 110.5° |
| C | S | O3S | 119.7° | 104.4° |
| H2A | C | H1 | 118.9° | 109.5° |
| O2S | S | O1S | 103.2° | 121.1° |
| O2S | S | O3S | 108.7° | 104.3° |
| O1S | S | O3S | 110.6° | 104.3° |
| S | O3S | HO3S | 109.5° | 114.0° |
| C6 | C1 | C2 | 119.3° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | S | H2A | 120.0° | 120.0° |
| C1 | C | S | H1 | 120.0° | 120.0° |
| C1 | C | H2A | H1 | 100.4° | 120.0° |
| C1 | C | S | O2S | 180.0° | 68.4° |
| C1 | C | S | O1S | 70.5° | 68.4° |
| C1 | C | S | O3S | 59.3° | 180.0° |
| C | C1 | C6 | C2 | 179.9° | 179.7° |
| C | C1 | C2 | C3 | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 0.1° | 0.0° |
| C | C1 | C6 | C5 | 179.9° | 179.7° |
| C | C1 | C6 | H6 | 0.1° | 0.0° |
| S | C | H2A | H1 | 100.4° | 120.0° |
| C | S | O2S | O1S | 114.6° | 131.5° |
| C | S | O2S | O3S | 127.9° | 111.7° |
| C | S | O1S | O3S | 134.5° | 111.7° |
| S | C | C1 | C6 | 110.5° | 90.3° |
| S | C | C1 | C2 | 69.6° | 90.0° |
| C | S | O3S | HO3S | 117.8° | 180.0° |
| H2A | C | S | O2S | 60.0° | 51.6° |
| H2A | C | S | O1S | 49.5° | 171.6° |
| H2A | C | S | O3S | 179.3° | 60.0° |
| H2A | C | C1 | C6 | 9.5° | 149.8° |
| H2A | C | C1 | C2 | 170.4° | 30.0° |
| H1 | C | S | O2S | 60.0° | 171.6° |
| H1 | C | S | O1S | 169.5° | 51.6° |
| H1 | C | S | O3S | 60.7° | 60.0° |
| H1 | C | C1 | C6 | 129.5° | 29.8° |
| H1 | C | C1 | C2 | 50.4° | 150.0° |
| O2S | S | O1S | O3S | 116.1° | 116.8° |
| O2S | S | O3S | HO3S | 0.0° | 63.9° |
| O1S | S | O3S | HO3S | 112.6° | 64.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
