QAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C8 | doub | 1.21Å | 1.24Å | |
| C4 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | O3 | sing | 1.35Å | 1.29Å | |
| C8 | C3 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.46Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.70Å | |
| C2 | N1 | sing | 1.33Å | 1.31Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.46Å | |
| O1 | C7 | doub | 1.21Å | 1.26Å | |
| C7 | O2 | sing | 1.35Å | 1.24Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| S | H6 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C8 | O3 | 120.3° | 120.0° |
| O4 | C8 | C3 | 122.1° | 120.1° |
| C5 | C4 | C3 | 120.2° | 118.6° |
| C4 | C5 | C6 | 117.4° | 119.6° |
| C4 | C5 | H2 | 121.3° | 120.2° |
| C5 | C4 | H3 | 119.9° | 120.7° |
| C4 | C3 | C8 | 123.9° | 120.5° |
| C4 | C3 | C2 | 117.9° | 119.0° |
| C3 | C4 | H3 | 119.9° | 120.7° |
| O3 | C8 | C3 | 115.5° | 120.0° |
| C8 | O3 | H5 | 109.5° | 117.0° |
| C8 | C3 | C2 | 117.8° | 120.5° |
| C5 | C6 | N1 | 122.5° | 121.0° |
| C5 | C6 | S | 125.0° | 119.5° |
| C6 | C5 | H2 | 121.3° | 120.2° |
| C3 | C2 | N1 | 119.2° | 120.3° |
| C3 | C2 | C7 | 123.7° | 119.9° |
| N1 | C6 | S | 112.5° | 119.5° |
| C6 | N1 | C2 | 122.6° | 121.5° |
| C6 | S | H6 | 102.0° | 100.0° |
| N1 | C2 | C7 | 116.9° | 119.8° |
| C2 | C7 | O1 | 112.8° | 120.0° |
| C2 | C7 | O2 | 121.7° | 120.0° |
| O1 | C7 | O2 | 125.3° | 120.0° |
| C7 | O2 | H1 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C8 | C3 | C4 | 19.5° | 174.5° |
| O4 | C8 | O3 | C3 | 163.4° | 179.9° |
| O4 | C8 | C3 | C2 | 167.5° | 4.9° |
| O4 | C8 | O3 | H5 | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 174.8° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.6° |
| C4 | C5 | C6 | N1 | 1.9° | 0.0° |
| C4 | C5 | C6 | S | 175.1° | 180.0° |
| C4 | C3 | C8 | O3 | 143.5° | 5.6° |
| C4 | C3 | C8 | C2 | 173.0° | 179.4° |
| C3 | C4 | C5 | C6 | 2.2° | 0.3° |
| C4 | C3 | C2 | N1 | 1.2° | 0.6° |
| C4 | C3 | C2 | C7 | 176.9° | 179.7° |
| C3 | C4 | C5 | H2 | 177.8° | 179.8° |
| O3 | C8 | C3 | C2 | 29.5° | 175.0° |
| C8 | C3 | C2 | N1 | 174.6° | 180.0° |
| C8 | C3 | C2 | C7 | 9.7° | 0.3° |
| C8 | C3 | C4 | H3 | 5.2° | 0.3° |
| C3 | C8 | O3 | H5 | 163.4° | 180.0° |
| C5 | C6 | N1 | S | 177.3° | 179.9° |
| C5 | C6 | N1 | C2 | 1.3° | 0.1° |
| C6 | C5 | C4 | H3 | 177.8° | 179.9° |
| C5 | C6 | S | H6 | 177.2° | 89.9° |
| C3 | C2 | N1 | C6 | 0.9° | 0.4° |
| C3 | C2 | N1 | C7 | 176.0° | 179.7° |
| C3 | C2 | C7 | O1 | 48.0° | 76.2° |
| C3 | C2 | C7 | O2 | 135.4° | 104.0° |
| C2 | C3 | C4 | H3 | 178.2° | 179.7° |
| C6 | N1 | C2 | C7 | 176.9° | 180.0° |
| N1 | C6 | C5 | H2 | 178.1° | 180.0° |
| N1 | C6 | S | H6 | 0.0° | 90.0° |
| S | C6 | N1 | C2 | 176.0° | 180.0° |
| S | C6 | C5 | H2 | 4.9° | 0.1° |
| N1 | C2 | C7 | O1 | 127.9° | 103.5° |
| N1 | C2 | C7 | O2 | 48.7° | 76.3° |
| C2 | C7 | O1 | O2 | 176.5° | 179.8° |
| C2 | C7 | O2 | H1 | 176.2° | 179.7° |
| O1 | C7 | O2 | H1 | 0.0° | 0.1° |
| H2 | C5 | C4 | H3 | 2.2° | 0.0° |
