KZ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.25Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.51Å | |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.25Å | |
| C5 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.45Å | 1.43Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| S | C3 | sing | 1.75Å | 1.72Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.6° | 120.7° |
| C7 | C8 | C1 | 120.1° | 120.0° |
| C8 | C7 | H1 | 119.7° | 119.7° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C7 | C6 | C5 | 121.3° | 120.7° |
| C6 | C7 | H1 | 119.7° | 119.7° |
| C7 | C6 | H2 | 119.4° | 119.6° |
| C8 | C1 | C | 117.7° | 120.0° |
| C8 | C1 | C2 | 119.0° | 120.0° |
| C1 | C8 | H3 | 119.9° | 120.0° |
| O | C | C1 | 117.3° | 120.0° |
| O | C | O1 | 123.6° | 120.0° |
| C6 | C5 | C2 | 117.6° | 118.9° |
| C6 | C5 | C4 | 130.8° | 129.3° |
| C5 | C6 | H2 | 119.3° | 119.7° |
| C | C1 | C2 | 123.3° | 120.0° |
| C1 | C | O1 | 119.1° | 120.0° |
| C1 | C2 | C5 | 121.5° | 119.8° |
| C1 | C2 | S | 127.3° | 130.6° |
| C | O1 | H5 | 109.5° | 117.0° |
| C2 | C5 | C4 | 111.6° | 111.9° |
| C5 | C2 | S | 111.2° | 109.6° |
| C5 | C4 | C3 | 112.6° | 114.9° |
| C5 | C4 | H6 | 123.7° | 122.6° |
| C2 | S | C3 | 91.0° | 92.2° |
| C4 | C3 | S | 113.6° | 111.4° |
| C4 | C3 | H4 | 123.2° | 124.3° |
| C3 | C4 | H6 | 123.7° | 122.5° |
| S | C3 | H4 | 123.2° | 124.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C7 | C8 | C1 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C1 | C | 178.6° | 180.0° |
| C7 | C8 | C1 | C2 | 1.0° | 0.1° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| C6 | C7 | C8 | C1 | 0.6° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C2 | 1.4° | 0.0° |
| C7 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | C7 | C8 | H3 | 179.4° | 180.0° |
| C8 | C1 | C | O | 7.9° | 180.0° |
| C8 | C1 | C | C2 | 179.6° | 180.0° |
| C8 | C1 | C | O1 | 172.1° | 0.0° |
| C8 | C1 | C2 | C5 | 0.2° | 0.0° |
| C8 | C1 | C2 | S | 178.9° | 180.0° |
| C1 | C8 | C7 | H1 | 179.4° | 179.7° |
| O | C | C1 | O1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 172.6° | 0.1° |
| O | C | O1 | H5 | 0.0° | 0.1° |
| C6 | C5 | C2 | C1 | 1.0° | 0.0° |
| C6 | C5 | C2 | C4 | 178.4° | 180.0° |
| C6 | C5 | C2 | S | 178.0° | 180.0° |
| C6 | C5 | C4 | C3 | 177.5° | 180.0° |
| C5 | C6 | C7 | H1 | 179.3° | 179.8° |
| C6 | C5 | C4 | H6 | 2.5° | 0.1° |
| C | C1 | C2 | C5 | 179.4° | 180.0° |
| C | C1 | C2 | S | 0.6° | 0.0° |
| C | C1 | C8 | H3 | 1.4° | 0.0° |
| C1 | C | O1 | H5 | 180.0° | 180.0° |
| C2 | C1 | C | O1 | 7.5° | 180.0° |
| C1 | C2 | C5 | S | 178.9° | 180.0° |
| C1 | C2 | C5 | C4 | 179.4° | 180.0° |
| C1 | C2 | S | C3 | 179.0° | 180.0° |
| C2 | C1 | C8 | H3 | 179.0° | 180.0° |
| C2 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C2 | S | C3 | 0.2° | 0.0° |
| C2 | C5 | C6 | H2 | 178.6° | 179.9° |
| C2 | C5 | C4 | H6 | 179.4° | 179.9° |
| C4 | C5 | C2 | S | 0.5° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | S | 0.5° | 0.0° |
| C4 | C5 | C6 | H2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H4 | 179.5° | 179.9° |
| C2 | S | C3 | C4 | 0.2° | 0.0° |
| C2 | S | C3 | H4 | 179.8° | 179.9° |
| C4 | C3 | S | H4 | 180.0° | 179.9° |
| S | C3 | C4 | H6 | 179.5° | 179.9° |
| H1 | C7 | C6 | H2 | 0.7° | 0.2° |
| H1 | C7 | C8 | H3 | 0.5° | 0.2° |
| H4 | C3 | C4 | H6 | 0.5° | 0.0° |
