A1IGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.83Å | 1.78Å | |
| C1 | C2 | sing | 1.56Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | N1 | sing | 1.67Å | 1.69Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 118.0° | 121.6° |
| O1 | S1 | C1 | 111.5° | 111.2° |
| O1 | S1 | N1 | 108.8° | 105.2° |
| O2 | S1 | C1 | 111.5° | 111.4° |
| O2 | S1 | N1 | 110.2° | 105.1° |
| S1 | C1 | C2 | 101.4° | 100.7° |
| C1 | S1 | N1 | 94.3° | 99.4° |
| S1 | C1 | H2 | 111.5° | 111.1° |
| S1 | C1 | H1 | 111.4° | 111.2° |
| C1 | C2 | C3 | 102.6° | 104.4° |
| C1 | C2 | C4 | 114.5° | 110.5° |
| C2 | C1 | H2 | 111.4° | 111.1° |
| C2 | C1 | H1 | 111.5° | 111.2° |
| C1 | C2 | H3 | 108.6° | 110.5° |
| C2 | C3 | N1 | 103.0° | 110.2° |
| C3 | C2 | C4 | 113.4° | 110.5° |
| C3 | C2 | H3 | 108.6° | 110.3° |
| C2 | C3 | H5 | 111.1° | 109.3° |
| C2 | C3 | H4 | 111.0° | 109.4° |
| C3 | N1 | S1 | 111.1° | 107.4° |
| C3 | N1 | H6 | 109.0° | 126.2° |
| N1 | C3 | H5 | 111.1° | 109.6° |
| N1 | C3 | H4 | 111.0° | 109.0° |
| C2 | C4 | C5 | 120.5° | 120.0° |
| C2 | C4 | C9 | 121.2° | 120.0° |
| C4 | C2 | H3 | 108.9° | 110.5° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | C9 | 118.3° | 120.0° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C7 | C6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H9 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | H9 | 120.0° | 120.0° |
| C7 | C8 | H10 | 120.0° | 120.1° |
| C8 | C9 | C4 | 120.8° | 120.0° |
| C9 | C8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H11 | 119.6° | 120.0° |
| S1 | N1 | H6 | 109.0° | 126.4° |
| C4 | C9 | H11 | 119.6° | 120.0° |
| H2 | C1 | H1 | 109.5° | 111.1° |
| H5 | C3 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 130.9° | 134.2° |
| O1 | S1 | O2 | N1 | 125.8° | 119.0° |
| O1 | S1 | C1 | N1 | 112.1° | 110.4° |
| O1 | S1 | C1 | C2 | 84.0° | 89.3° |
| O1 | S1 | N1 | C3 | 116.7° | 118.7° |
| O1 | S1 | N1 | H6 | 123.1° | 61.0° |
| O1 | S1 | C1 | H2 | 157.3° | 152.8° |
| O1 | S1 | C1 | H1 | 34.6° | 28.5° |
| O2 | S1 | C1 | N1 | 113.7° | 110.5° |
| O2 | S1 | C1 | C2 | 141.7° | 131.5° |
| O2 | S1 | N1 | C3 | 112.5° | 111.7° |
| O2 | S1 | N1 | H6 | 7.7° | 68.5° |
| O2 | S1 | C1 | H2 | 23.1° | 13.7° |
| O2 | S1 | C1 | H1 | 99.6° | 110.6° |
| S1 | C1 | C2 | H2 | 118.7° | 117.8° |
| S1 | C1 | C2 | H1 | 118.7° | 117.9° |
| S1 | C1 | C2 | C3 | 49.6° | 37.7° |
| C1 | S1 | N1 | C3 | 2.3° | 3.6° |
| S1 | C1 | C2 | C4 | 172.8° | 156.6° |
| C1 | S1 | N1 | H6 | 122.5° | 176.2° |
| S1 | C1 | H2 | H1 | 123.8° | 124.4° |
| S1 | C1 | C2 | H3 | 65.3° | 80.8° |
| C1 | C2 | C3 | C4 | 124.0° | 118.8° |
| C1 | C2 | C3 | H3 | 114.8° | 118.7° |
| C1 | C2 | C3 | N1 | 52.3° | 44.9° |
| C1 | C2 | C4 | H3 | 121.7° | 122.6° |
| C1 | C2 | C4 | C5 | 67.6° | 120.0° |
| C2 | C1 | S1 | N1 | 28.0° | 21.1° |
| C1 | C2 | C4 | C9 | 113.5° | 59.7° |
| C2 | C1 | H2 | H1 | 123.8° | 124.3° |
| C1 | C2 | C3 | H5 | 66.6° | 165.4° |
| C1 | C2 | C3 | H4 | 171.2° | 74.9° |
| C2 | C3 | N1 | H5 | 119.0° | 120.3° |
| C2 | C3 | N1 | H4 | 118.9° | 120.0° |
| C3 | C2 | C4 | H3 | 121.1° | 122.4° |
| C3 | C2 | C4 | C5 | 49.6° | 125.0° |
| C2 | C3 | N1 | S1 | 32.1° | 28.7° |
| C3 | C2 | C4 | C9 | 129.3° | 55.3° |
| C2 | C3 | N1 | H6 | 152.3° | 151.0° |
| C3 | C2 | C1 | H2 | 69.1° | 80.1° |
| C3 | C2 | C1 | H1 | 168.2° | 155.7° |
| C2 | C3 | H5 | H4 | 123.0° | 119.7° |
| N1 | C3 | C2 | C4 | 176.3° | 163.7° |
| C3 | N1 | S1 | H6 | 120.2° | 179.7° |
| N1 | C3 | C2 | H3 | 62.5° | 73.8° |
| N1 | C3 | H5 | H4 | 123.0° | 119.4° |
| C2 | C4 | C5 | C9 | 178.9° | 179.7° |
| C2 | C4 | C5 | C6 | 178.1° | 179.7° |
| C2 | C4 | C9 | C8 | 179.6° | 179.8° |
| C2 | C4 | C5 | H7 | 1.8° | 0.2° |
| C4 | C2 | C1 | H2 | 54.1° | 38.8° |
| C4 | C2 | C1 | H1 | 68.6° | 85.5° |
| C4 | C2 | C3 | H5 | 57.3° | 75.8° |
| C4 | C2 | C3 | H4 | 64.8° | 43.9° |
| C2 | C4 | C9 | H11 | 0.4° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | C4 | C9 | C8 | 1.4° | 0.1° |
| C4 | C5 | C6 | H8 | 177.8° | 180.0° |
| C5 | C4 | C2 | H3 | 170.7° | 2.6° |
| C5 | C4 | C9 | H11 | 178.6° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C9 | 2.9° | 0.0° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C7 | C6 | C5 | H7 | 177.8° | 180.0° |
| C6 | C7 | C8 | H10 | 178.5° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.8° | 0.1° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 179.2° | 180.0° |
| C8 | C9 | C4 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | H9 | 178.5° | 179.9° |
| N1 | S1 | C1 | H2 | 90.6° | 96.7° |
| N1 | S1 | C1 | H1 | 146.7° | 139.0° |
| S1 | N1 | C3 | H5 | 86.9° | 149.0° |
| S1 | N1 | C3 | H4 | 151.0° | 91.3° |
| C9 | C4 | C5 | H7 | 177.1° | 180.0° |
| C4 | C9 | C8 | H10 | 179.3° | 180.0° |
| C9 | C4 | C2 | H3 | 8.2° | 177.7° |
| H6 | N1 | C3 | H5 | 33.3° | 30.7° |
| H6 | N1 | C3 | H4 | 88.8° | 89.0° |
| H7 | C5 | C6 | H8 | 2.2° | 0.0° |
| H8 | C6 | C7 | H9 | 0.0° | 0.1° |
| H9 | C7 | C8 | H10 | 1.5° | 0.1° |
| H10 | C8 | C9 | H11 | 0.7° | 0.1° |
| H2 | C1 | C2 | H3 | 176.0° | 161.4° |
| H1 | C1 | C2 | H3 | 53.4° | 37.1° |
| H3 | C2 | C3 | H5 | 178.5° | 46.7° |
| H3 | C2 | C3 | H4 | 56.4° | 166.4° |
