PMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.77Å | 1.78Å | |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | HG | sing | 2.08Å | 1.84Å | |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C6 | H6 | sing | 0.95Å | 1.08Å | |
| S1 | O1 | doub | 1.43Å | 1.46Å | |
| S1 | O2 | doub | 1.43Å | 1.46Å | |
| S1 | O3 | sing | 1.56Å | 1.46Å | |
| O3 | HO3 | sing | 0.86Å | 0.95Å | |
| CL1 | HG | sing | 2.32Å | 52.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.7° |
| C2 | C1 | S1 | 119.6° | 120.1° |
| C1 | C2 | C3 | 120.9° | 120.2° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C6 | C1 | S1 | 120.5° | 120.2° |
| C1 | C6 | C5 | 119.4° | 120.1° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C1 | S1 | O1 | 105.9° | 106.6° |
| C1 | S1 | O2 | 106.3° | 106.9° |
| C1 | S1 | O3 | 105.8° | 109.1° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.7° |
| C4 | C3 | H3 | 120.4° | 119.4° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | HG | 112.7° | 120.0° |
| C5 | C4 | HG | 126.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 119.3° |
| C4 | HG | CL1 | 43.6° | 179.7° |
| C6 | C5 | H5 | 120.0° | 120.7° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| O1 | S1 | O2 | 113.6° | 117.7° |
| O1 | S1 | O3 | 112.7° | 108.4° |
| O2 | S1 | O3 | 111.8° | 107.9° |
| S1 | O3 | HO3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 179.8° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C2 | C1 | S1 | O1 | 103.0° | 87.7° |
| C2 | C1 | S1 | O2 | 18.1° | 39.0° |
| C2 | C1 | S1 | O3 | 137.1° | 155.4° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.4° | 179.8° |
| C6 | C1 | S1 | O1 | 77.0° | 91.9° |
| C6 | C1 | S1 | O2 | 161.9° | 141.4° |
| C6 | C1 | S1 | O3 | 42.9° | 24.9° |
| S1 | C1 | C2 | C3 | 180.0° | 179.9° |
| S1 | C1 | C2 | H2 | 0.0° | 0.3° |
| S1 | C1 | C6 | C5 | 180.0° | 179.9° |
| S1 | C1 | C6 | H6 | 0.0° | 0.3° |
| C1 | S1 | O1 | O2 | 116.3° | 119.9° |
| C1 | S1 | O1 | O3 | 115.2° | 117.3° |
| C1 | S1 | O2 | O3 | 115.0° | 117.2° |
| C1 | S1 | O3 | HO3 | 115.3° | 175.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | HG | 179.0° | 177.6° |
| H2 | C2 | C3 | C4 | 179.3° | 179.9° |
| H2 | C2 | C3 | H3 | 0.7° | 0.1° |
| C3 | C4 | C5 | HG | 179.6° | 177.7° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C3 | C4 | HG | CL1 | 69.6° | 97.5° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | HG | 1.0° | 2.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C4 | HG | CL1 | 110.7° | 80.2° |
| HG | C4 | C5 | C6 | 179.1° | 177.6° |
| HG | C4 | C5 | H5 | 0.9° | 2.3° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| O1 | S1 | O2 | O3 | 128.9° | 123.0° |
| O1 | S1 | O3 | HO3 | 129.4° | 60.0° |
| O2 | S1 | O3 | HO3 | 0.0° | 68.5° |
