PYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | S2 | sing | 1.76Å | 1.79Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| S2 | HS2 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.5° | 121.6° |
| N1 | C2 | C3 | 121.9° | 120.6° |
| N1 | C2 | S2 | 118.6° | 119.7° |
| N1 | C6 | C5 | 124.7° | 120.8° |
| N1 | C6 | H6 | 116.0° | 119.6° |
| C3 | C2 | S2 | 119.5° | 119.7° |
| C2 | C3 | C4 | 120.1° | 119.1° |
| C2 | C3 | H3 | 119.8° | 120.5° |
| C2 | S2 | HS2 | 118.6° | 100.0° |
| C4 | C3 | H3 | 120.2° | 120.4° |
| C3 | C4 | C5 | 117.9° | 118.6° |
| C3 | C4 | H4 | 121.7° | 120.7° |
| C5 | C4 | H4 | 120.5° | 120.7° |
| C4 | C5 | C6 | 117.8° | 119.3° |
| C4 | C5 | H5 | 121.0° | 120.4° |
| C6 | C5 | H5 | 121.2° | 120.3° |
| C5 | C6 | H6 | 119.3° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | S2 | 180.0° | 179.8° |
| N1 | C2 | C3 | C4 | 2.1° | 0.2° |
| N1 | C2 | C3 | H3 | 178.0° | 179.8° |
| C2 | N1 | C6 | C5 | 1.2° | 0.5° |
| C2 | N1 | C6 | H6 | 178.8° | 179.7° |
| N1 | C2 | S2 | HS2 | 179.9° | 90.2° |
| C6 | N1 | C2 | C3 | 3.1° | 0.5° |
| C6 | N1 | C2 | S2 | 176.9° | 179.7° |
| N1 | C6 | C5 | C4 | 1.8° | 0.2° |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| N1 | C6 | C5 | H5 | 178.1° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C2 | C3 | C4 | H4 | 179.0° | 179.9° |
| C3 | C2 | S2 | HS2 | 0.1° | 90.0° |
| S2 | C2 | C3 | C4 | 177.9° | 180.0° |
| S2 | C2 | C3 | H3 | 2.0° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C3 | C4 | C5 | H5 | 177.1° | 180.0° |
| H3 | C3 | C4 | C5 | 179.0° | 179.9° |
| H3 | C3 | C4 | H4 | 1.0° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 178.2° | 179.9° |
| H4 | C4 | C5 | C6 | 177.3° | 180.0° |
| H4 | C4 | C5 | H5 | 2.8° | 0.1° |
| H5 | C5 | C6 | H6 | 1.9° | 0.0° |
