MQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O1 | doub | 1.45Å | 1.53Å | |
| S | O2 | doub | 1.45Å | 1.49Å | |
| S | C8 | sing | 1.76Å | 1.83Å | |
| C1 | C2 | sing | 1.38Å | 1.52Å | Aromatic |
| C1 | N | doub | 1.35Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C2 | C10 | sing | 1.49Å | 1.49Å | |
| C3 | C4 | sing | 1.40Å | 1.52Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | H101 | sing | 1.10Å | 1.12Å | |
| C10 | H102 | sing | 1.10Å | 1.11Å | |
| C10 | H103 | sing | 1.10Å | 1.11Å | |
| HS1 | S | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 108.2° | 122.5° |
| O1 | S | C8 | 111.6° | 107.2° |
| O1 | S | HS1 | 108.7° | 105.7° |
| O2 | S | C8 | 108.9° | 107.2° |
| O2 | S | HS1 | 111.4° | 105.8° |
| S | C8 | C7 | 120.0° | 117.8° |
| S | C8 | C9 | 114.1° | 120.6° |
| C8 | S | HS1 | 108.0° | 107.7° |
| C2 | C1 | N | 110.1° | 124.2° |
| C2 | C1 | H1 | 126.5° | 121.3° |
| C1 | C2 | C3 | 112.3° | 117.5° |
| C1 | C2 | C10 | 112.1° | 121.2° |
| N | C1 | H1 | 123.4° | 114.6° |
| C1 | N | C9 | 116.2° | 118.2° |
| C3 | C2 | C10 | 106.8° | 121.3° |
| C2 | C3 | C4 | 108.1° | 120.2° |
| C2 | C3 | H3 | 125.6° | 119.5° |
| C2 | C10 | H101 | 112.1° | 110.7° |
| C2 | C10 | H102 | 111.2° | 111.5° |
| C2 | C10 | H103 | 111.2° | 111.5° |
| C4 | C3 | H3 | 126.3° | 120.3° |
| C3 | C4 | C5 | 116.7° | 121.6° |
| C3 | C4 | C9 | 118.7° | 118.1° |
| C5 | C4 | C9 | 124.3° | 120.3° |
| C4 | C5 | C6 | 119.7° | 120.4° |
| C4 | C5 | H5 | 120.4° | 120.6° |
| C4 | C9 | C8 | 113.5° | 118.1° |
| C4 | C9 | N | 125.1° | 121.8° |
| C6 | C5 | H5 | 120.0° | 119.0° |
| C5 | C6 | C7 | 117.8° | 119.6° |
| C5 | C6 | H6 | 121.2° | 120.2° |
| C7 | C6 | H6 | 120.9° | 120.2° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C6 | C7 | H7 | 119.3° | 119.4° |
| C8 | C7 | H7 | 121.0° | 120.6° |
| C7 | C8 | C9 | 123.4° | 121.6° |
| C8 | C9 | N | 120.7° | 120.1° |
| H101 | C10 | H102 | 111.2° | 108.2° |
| H101 | C10 | H103 | 111.3° | 108.3° |
| H102 | C10 | H103 | 99.2° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | C8 | 121.5° | 124.3° |
| O1 | S | O2 | HS1 | 119.5° | 120.9° |
| O1 | S | C8 | HS1 | 119.5° | 113.4° |
| O1 | S | C8 | C7 | 134.3° | 3.4° |
| O1 | S | C8 | C9 | 62.9° | 176.6° |
| O2 | S | C8 | HS1 | 121.2° | 113.4° |
| O2 | S | C8 | C7 | 14.9° | 136.6° |
| O2 | S | C8 | C9 | 177.7° | 43.4° |
| S | C8 | C9 | C4 | 170.0° | 180.0° |
| S | C8 | C7 | C6 | 176.7° | 180.0° |
| S | C8 | C7 | C9 | 161.2° | 180.0° |
| S | C8 | C7 | H7 | 3.3° | 0.0° |
| S | C8 | C9 | N | 19.0° | 0.0° |
| C2 | C1 | N | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C10 | 123.3° | 180.0° |
| C1 | C2 | C3 | C4 | 51.7° | 0.0° |
| C1 | C2 | C3 | H3 | 128.3° | 179.9° |
| C2 | C1 | N | C9 | 41.8° | 0.0° |
| C1 | C2 | C10 | H101 | 180.0° | 24.8° |
| C1 | C2 | C10 | H102 | 54.8° | 145.3° |
| C1 | C2 | C10 | H103 | 54.7° | 95.8° |
| N | C1 | C2 | C3 | 58.2° | 0.0° |
| N | C1 | C2 | C10 | 178.4° | 180.0° |
| C1 | N | C9 | C4 | 24.0° | 0.0° |
| C1 | N | C9 | C8 | 166.1° | 180.0° |
| H1 | C1 | C2 | C3 | 121.8° | 179.9° |
| H1 | C1 | C2 | C10 | 1.6° | 0.1° |
| H1 | C1 | N | C9 | 138.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 154.7° | 180.0° |
| C2 | C3 | C4 | C9 | 32.0° | 0.0° |
| C3 | C2 | C10 | H101 | 56.6° | 155.2° |
| C3 | C2 | C10 | H102 | 68.6° | 34.7° |
| C3 | C2 | C10 | H103 | 178.1° | 84.2° |
| C10 | C2 | C3 | C4 | 175.0° | 180.0° |
| C10 | C2 | C3 | H3 | 5.0° | 0.1° |
| C2 | C10 | H101 | H102 | 125.2° | 122.4° |
| C2 | C10 | H101 | H103 | 125.3° | 122.5° |
| C2 | C10 | H102 | H103 | 117.1° | 121.8° |
| C3 | C4 | C5 | C9 | 172.8° | 180.0° |
| C3 | C4 | C5 | C6 | 167.8° | 180.0° |
| C3 | C4 | C5 | H5 | 12.2° | 0.1° |
| C3 | C4 | C9 | C8 | 170.3° | 180.0° |
| C3 | C4 | C9 | N | 19.1° | 0.0° |
| H3 | C3 | C4 | C5 | 25.3° | 0.1° |
| H3 | C3 | C4 | C9 | 148.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| C5 | C4 | C9 | C8 | 2.4° | 0.0° |
| C5 | C4 | C9 | N | 168.2° | 180.0° |
| C9 | C4 | C5 | C6 | 5.0° | 0.0° |
| C9 | C4 | C5 | H5 | 175.0° | 179.9° |
| C4 | C9 | C8 | C7 | 7.8° | 0.0° |
| C4 | C9 | C8 | N | 171.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 12.1° | 0.0° |
| C5 | C6 | C7 | H7 | 167.9° | 180.0° |
| H5 | C5 | C6 | C7 | 177.5° | 179.9° |
| H5 | C5 | C6 | H6 | 2.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 15.5° | 0.0° |
| H6 | C6 | C7 | C8 | 168.0° | 179.9° |
| H6 | C6 | C7 | H7 | 12.0° | 0.0° |
| C7 | C8 | C9 | N | 178.8° | 180.0° |
| C7 | C8 | S | HS1 | 106.3° | 110.0° |
| H7 | C7 | C8 | C9 | 164.5° | 180.0° |
| C9 | C8 | S | HS1 | 56.6° | 70.0° |
| H101 | C10 | H102 | H103 | 117.1° | 116.2° |
