A1CHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O3 | sing | 1.52Å | 1.44Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 120.2° |
| C2 | C1 | S1 | 119.2° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C6 | C1 | S1 | 122.1° | 119.9° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C1 | C6 | H6 | 119.3° | 119.9° |
| C1 | S1 | O1 | 102.5° | 106.4° |
| C1 | S1 | O2 | 108.7° | 106.4° |
| C1 | S1 | O3 | 108.7° | 107.2° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.1° | 119.8° |
| C3 | C4 | N1 | 121.0° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C5 | C4 | N1 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | N1 | HN11 | 109.5° | 120.0° |
| C4 | N1 | HN12 | 109.5° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| O1 | S1 | O2 | 110.5° | 123.1° |
| O1 | S1 | O3 | 113.6° | 106.4° |
| O2 | S1 | O3 | 112.3° | 106.4° |
| S1 | O3 | H1 | 109.5° | 114.0° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 175.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C6 | C5 | 1.4° | 0.6° |
| C2 | C1 | S1 | O1 | 78.5° | 23.5° |
| C2 | C1 | S1 | O2 | 164.5° | 156.4° |
| C2 | C1 | S1 | O3 | 42.0° | 90.0° |
| C2 | C1 | C6 | H6 | 178.5° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C6 | C5 | C4 | 1.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C6 | C1 | S1 | O1 | 97.1° | 156.4° |
| C6 | C1 | S1 | O2 | 19.8° | 23.5° |
| C6 | C1 | S1 | O3 | 142.3° | 90.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C6 | C5 | H5 | 178.6° | 179.4° |
| S1 | C1 | C2 | C3 | 176.2° | 179.7° |
| S1 | C1 | C6 | C5 | 177.1° | 179.4° |
| C1 | S1 | O1 | O2 | 115.6° | 123.0° |
| C1 | S1 | O1 | O3 | 117.1° | 114.1° |
| C1 | S1 | O2 | O3 | 120.3° | 114.1° |
| S1 | C1 | C2 | H2 | 3.7° | 0.3° |
| S1 | C1 | C6 | H6 | 2.8° | 0.0° |
| C1 | S1 | O3 | H1 | 120.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | N1 | 179.7° | 179.7° |
| C3 | C4 | C5 | N1 | 179.1° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | H2 | 179.4° | 179.9° |
| C3 | C4 | N1 | HN11 | 180.0° | 179.7° |
| C3 | C4 | N1 | HN12 | 60.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | N1 | HN11 | 0.9° | 0.0° |
| C5 | C4 | N1 | HN12 | 120.9° | 180.0° |
| C4 | C5 | C6 | H6 | 178.5° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| N1 | C4 | C5 | C6 | 178.7° | 180.0° |
| C4 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | C4 | C5 | H5 | 1.2° | 0.0° |
| N1 | C4 | C3 | H3 | 0.3° | 0.3° |
| O1 | S1 | O2 | O3 | 128.0° | 123.0° |
| O1 | S1 | O3 | H1 | 126.3° | 66.5° |
| O2 | S1 | O3 | H1 | 0.0° | 66.5° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H6 | C6 | C5 | H5 | 1.4° | 0.0° |
