WJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| O | S | doub | 1.42Å | 1.41Å | |
| S | O1 | doub | 1.42Å | 1.46Å | |
| C1 | S | sing | 1.81Å | 1.75Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | N1 | sing | 1.21Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | S | 121.4° | 119.9° |
| C | N | H3 | 106.4° | 120.0° |
| N | C | H | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | S | O | 111.8° | 104.3° |
| N | S | O1 | 110.5° | 104.2° |
| N | S | C1 | 98.2° | 104.5° |
| S | N | H3 | 106.4° | 120.1° |
| O | S | O1 | 119.4° | 121.0° |
| O | S | C1 | 103.9° | 110.6° |
| O1 | S | C1 | 110.8° | 110.6° |
| S | C1 | C2 | 111.8° | 109.5° |
| S | C1 | H4 | 108.9° | 109.5° |
| S | C1 | H5 | 108.9° | 109.5° |
| C1 | C2 | C3 | 126.8° | 126.8° |
| C1 | C2 | N1 | 125.0° | 126.8° |
| C2 | C1 | H4 | 108.9° | 109.4° |
| C2 | C1 | H5 | 108.9° | 109.4° |
| C2 | C3 | C4 | 104.9° | 104.0° |
| C3 | C2 | N1 | 108.2° | 106.4° |
| C2 | C3 | H6 | 127.5° | 128.0° |
| C3 | C4 | C5 | 133.0° | 126.8° |
| C3 | C4 | O2 | 108.8° | 106.5° |
| C4 | C3 | H6 | 127.6° | 128.0° |
| C5 | C4 | O2 | 118.2° | 126.7° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | O2 | N1 | 109.9° | 111.6° |
| O2 | N1 | C2 | 108.2° | 111.6° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.4° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | S | H3 | 121.6° | 180.0° |
| C | N | S | O | 157.6° | 51.1° |
| C | N | S | O1 | 22.1° | 178.9° |
| C | N | S | C1 | 93.7° | 65.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.1° |
| N | S | O | O1 | 131.1° | 116.7° |
| N | S | O | C1 | 105.0° | 111.8° |
| N | S | O1 | C1 | 107.8° | 111.7° |
| N | S | C1 | C2 | 60.0° | 180.0° |
| S | N | C | H | 180.0° | 180.0° |
| S | N | C | H2 | 60.0° | 60.0° |
| S | N | C | H1 | 60.0° | 60.0° |
| N | S | C1 | H4 | 60.4° | 60.0° |
| N | S | C1 | H5 | 179.7° | 60.1° |
| O | S | O1 | C1 | 120.6° | 131.6° |
| O | S | C1 | C2 | 55.0° | 68.4° |
| O | S | N | H3 | 36.0° | 128.9° |
| O | S | C1 | H4 | 175.3° | 171.7° |
| O | S | C1 | H5 | 65.4° | 51.6° |
| O1 | S | C1 | C2 | 175.7° | 68.4° |
| O1 | S | N | H3 | 99.5° | 1.1° |
| O1 | S | C1 | H4 | 55.3° | 51.6° |
| O1 | S | C1 | H5 | 64.0° | 171.7° |
| S | C1 | C2 | H4 | 120.4° | 120.0° |
| S | C1 | C2 | H5 | 120.4° | 120.0° |
| S | C1 | C2 | C3 | 89.9° | 90.0° |
| S | C1 | C2 | N1 | 88.7° | 90.0° |
| C1 | S | N | H3 | 144.6° | 115.0° |
| S | C1 | H4 | H5 | 118.9° | 120.1° |
| C1 | C2 | C3 | N1 | 178.8° | 180.0° |
| C1 | C2 | C3 | C4 | 178.5° | 180.0° |
| C1 | C2 | N1 | O2 | 178.5° | 180.0° |
| C2 | C1 | H4 | H5 | 118.9° | 120.0° |
| C1 | C2 | C3 | H6 | 1.5° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C2 | C3 | C4 | O2 | 0.2° | 0.0° |
| C3 | C2 | N1 | O2 | 0.3° | 0.0° |
| C3 | C2 | C1 | H4 | 149.7° | 30.0° |
| C3 | C2 | C1 | H5 | 30.5° | 150.0° |
| C3 | C4 | C5 | O2 | 179.2° | 179.9° |
| C3 | C4 | O2 | N1 | 0.0° | 0.0° |
| C4 | C3 | C2 | N1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H7 | 179.2° | 180.0° |
| C3 | C4 | C5 | H9 | 60.7° | 59.9° |
| C3 | C4 | C5 | H8 | 59.2° | 60.0° |
| C5 | C4 | O2 | N1 | 179.4° | 180.0° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C5 | H9 | H8 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 0.9° | 0.1° |
| C4 | O2 | N1 | C2 | 0.2° | 0.0° |
| O2 | C4 | C5 | H7 | 0.0° | 0.0° |
| O2 | C4 | C5 | H9 | 120.0° | 120.0° |
| O2 | C4 | C5 | H8 | 120.0° | 120.1° |
| O2 | C4 | C3 | H6 | 179.8° | 180.0° |
| N1 | C2 | C1 | H4 | 31.6° | 150.1° |
| N1 | C2 | C1 | H5 | 150.9° | 30.0° |
| N1 | C2 | C3 | H6 | 179.7° | 179.9° |
| H7 | C5 | H9 | H8 | 120.0° | 120.0° |
| H3 | N | C | H | 58.4° | 0.0° |
| H3 | N | C | H2 | 61.7° | 120.0° |
| H3 | N | C | H1 | 178.3° | 119.9° |
| H | C | H2 | H1 | 120.0° | 120.0° |
