QAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | O2 | sing | 1.35Å | 1.24Å | |
| C7 | C2 | sing | 1.48Å | 1.49Å | |
| N1 | C6 | doub | 1.31Å | 1.33Å | |
| N1 | C2 | sing | 1.34Å | 1.34Å | |
| C6 | C5 | sing | 1.47Å | 1.39Å | |
| C2 | C3 | doub | 1.36Å | 1.48Å | |
| C5 | S | doub | 1.60Å | 1.71Å | |
| C5 | C4 | sing | 1.52Å | 1.39Å | |
| C3 | C4 | sing | 1.51Å | 1.37Å | |
| C3 | C8 | sing | 1.47Å | 1.48Å | |
| O3 | C8 | doub | 1.22Å | 1.24Å | |
| C8 | O4 | sing | 1.35Å | 1.24Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 122.1° | 120.0° |
| O1 | C7 | C2 | 117.7° | 120.0° |
| O2 | C7 | C2 | 120.2° | 119.9° |
| C7 | O2 | H1 | 109.5° | 116.9° |
| C7 | C2 | N1 | 117.7° | 118.5° |
| C7 | C2 | C3 | 122.6° | 118.5° |
| C6 | N1 | C2 | 121.4° | 122.1° |
| N1 | C6 | C5 | 121.1° | 118.6° |
| N1 | C6 | H2 | 119.5° | 120.7° |
| N1 | C2 | C3 | 119.7° | 123.0° |
| C6 | C5 | S | 119.3° | 121.5° |
| C6 | C5 | C4 | 120.9° | 116.9° |
| C5 | C6 | H2 | 119.5° | 120.7° |
| C2 | C3 | C4 | 118.2° | 120.2° |
| C2 | C3 | C8 | 121.8° | 119.9° |
| S | C5 | C4 | 119.8° | 121.6° |
| C5 | C4 | C3 | 118.7° | 107.6° |
| C5 | C4 | H3 | 107.1° | 109.8° |
| C5 | C4 | H4 | 107.1° | 109.9° |
| C4 | C3 | C8 | 120.0° | 119.9° |
| C3 | C4 | H3 | 107.1° | 109.9° |
| C3 | C4 | H4 | 107.1° | 109.7° |
| C3 | C8 | O3 | 116.2° | 120.0° |
| C3 | C8 | O4 | 121.7° | 120.0° |
| O3 | C8 | O4 | 122.1° | 120.0° |
| C8 | O4 | H5 | 109.5° | 117.0° |
| H3 | C4 | H4 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C2 | 179.1° | 179.7° |
| O1 | C7 | C2 | N1 | 19.0° | 88.4° |
| O1 | C7 | C2 | C3 | 161.0° | 91.3° |
| O1 | C7 | O2 | H1 | 0.0° | 0.1° |
| O2 | C7 | C2 | N1 | 160.1° | 91.3° |
| O2 | C7 | C2 | C3 | 19.9° | 89.0° |
| C7 | C2 | N1 | C6 | 179.6° | 167.1° |
| C7 | C2 | N1 | C3 | 180.0° | 179.7° |
| C7 | C2 | C3 | C4 | 179.8° | 178.2° |
| C7 | C2 | C3 | C8 | 0.7° | 2.0° |
| C2 | C7 | O2 | H1 | 179.0° | 179.8° |
| N1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 0.5° | 13.2° |
| N1 | C6 | C5 | S | 178.8° | 151.3° |
| N1 | C6 | C5 | C4 | 0.5° | 28.7° |
| C2 | N1 | C6 | C5 | 0.6° | 1.1° |
| N1 | C2 | C3 | C4 | 0.2° | 1.5° |
| N1 | C2 | C3 | C8 | 179.3° | 178.3° |
| C2 | N1 | C6 | H2 | 179.4° | 178.9° |
| C6 | C5 | S | C4 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 38.4° |
| C6 | C5 | C4 | H3 | 121.0° | 158.1° |
| C6 | C5 | C4 | H4 | 121.6° | 81.0° |
| C2 | C3 | C4 | C5 | 0.1° | 26.0° |
| C2 | C3 | C4 | C8 | 179.5° | 179.8° |
| C2 | C3 | C8 | O3 | 70.3° | 5.4° |
| C2 | C3 | C8 | O4 | 110.5° | 174.6° |
| C2 | C3 | C4 | H3 | 121.2° | 145.6° |
| C2 | C3 | C4 | H4 | 121.5° | 93.6° |
| S | C5 | C4 | C3 | 179.1° | 141.6° |
| S | C5 | C6 | H2 | 1.2° | 28.6° |
| S | C5 | C4 | H3 | 59.6° | 22.0° |
| S | C5 | C4 | H4 | 57.8° | 99.0° |
| C5 | C4 | C3 | H3 | 121.3° | 119.6° |
| C5 | C4 | C3 | H4 | 121.3° | 119.5° |
| C5 | C4 | C3 | C8 | 179.4° | 153.8° |
| C4 | C5 | C6 | H2 | 179.4° | 151.3° |
| C5 | C4 | H3 | H4 | 115.8° | 121.0° |
| C4 | C3 | C8 | O3 | 109.2° | 174.4° |
| C4 | C3 | C8 | O4 | 70.0° | 5.6° |
| C3 | C4 | H3 | H4 | 115.8° | 120.8° |
| C3 | C8 | O3 | O4 | 179.3° | 180.0° |
| C8 | C3 | C4 | H3 | 59.3° | 34.2° |
| C8 | C3 | C4 | H4 | 58.0° | 86.6° |
| C3 | C8 | O4 | H5 | 179.2° | 180.0° |
| O3 | C8 | O4 | H5 | 0.0° | 0.0° |
