WPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C2 | sing | 1.71Å | 1.74Å | Aromatic |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.39Å | 1.38Å | |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S | C2 | 88.8° | 90.4° |
| S | C4 | C3 | 110.0° | 108.0° |
| S | C4 | H1 | 125.0° | 126.0° |
| S | C2 | N | 124.4° | 125.0° |
| S | C2 | N1 | 114.9° | 110.1° |
| O | C1 | N | 122.4° | 120.0° |
| O | C1 | C | 122.2° | 120.0° |
| C4 | C3 | N1 | 116.3° | 114.6° |
| C3 | C4 | H1 | 125.0° | 125.9° |
| C4 | C3 | H6 | 121.8° | 122.7° |
| N | C1 | C | 115.4° | 120.0° |
| C1 | N | C2 | 125.9° | 120.0° |
| C1 | N | H5 | 117.1° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.4° |
| N | C2 | N1 | 120.7° | 124.9° |
| C2 | N | H5 | 117.1° | 120.1° |
| C2 | N1 | C3 | 110.0° | 116.9° |
| N1 | C3 | H6 | 121.8° | 122.7° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | S | C2 | N | 177.8° | 180.0° |
| C4 | S | C2 | N1 | 0.2° | 0.0° |
| S | C4 | C3 | N1 | 0.3° | 0.0° |
| S | C4 | C3 | H6 | 179.7° | 179.9° |
| C2 | S | C4 | C3 | 0.0° | 0.0° |
| S | C2 | N | C1 | 0.9° | 0.0° |
| S | C2 | N | N1 | 177.5° | 180.0° |
| S | C2 | N1 | C3 | 0.4° | 0.0° |
| C2 | S | C4 | H1 | 180.0° | 179.9° |
| S | C2 | N | H5 | 179.1° | 180.0° |
| O | C1 | N | C | 179.9° | 180.0° |
| O | C1 | N | C2 | 6.3° | 0.0° |
| O | C1 | C | H2 | 0.0° | 90.0° |
| O | C1 | C | H3 | 120.0° | 149.9° |
| O | C1 | C | H4 | 120.0° | 30.0° |
| O | C1 | N | H5 | 173.7° | 180.0° |
| C4 | C3 | N1 | C2 | 0.5° | 0.0° |
| C4 | C3 | N1 | H6 | 180.0° | 179.9° |
| C1 | N | C2 | H5 | 180.0° | 180.0° |
| C1 | N | C2 | N1 | 176.6° | 180.0° |
| N | C1 | C | H2 | 180.0° | 90.0° |
| N | C1 | C | H3 | 59.9° | 30.1° |
| N | C1 | C | H4 | 60.1° | 150.0° |
| C | C1 | N | C2 | 173.6° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C | C1 | N | H5 | 6.4° | 0.0° |
| N | C2 | N1 | C3 | 178.1° | 180.0° |
| N1 | C2 | N | H5 | 3.4° | 0.0° |
| C2 | N1 | C3 | H6 | 179.5° | 179.9° |
| N1 | C3 | C4 | H1 | 179.7° | 179.9° |
| H1 | C4 | C3 | H6 | 0.3° | 0.0° |
| H2 | C | H3 | H4 | 119.9° | 120.1° |
