8K2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.70Å | |
| C3 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C1 | C | doub | 1.33Å | 1.35Å | Aromatic |
| S1 | C | sing | 1.76Å | 1.72Å | Aromatic |
| C | S | sing | 1.76Å | 1.74Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 111.3° | 114.9° |
| C2 | C3 | CL | 126.9° | 125.2° |
| C2 | C3 | S1 | 113.8° | 109.6° |
| C3 | C2 | H3 | 124.3° | 122.6° |
| C2 | C1 | C | 113.5° | 115.0° |
| C1 | C2 | H3 | 124.4° | 122.6° |
| C2 | C1 | H2 | 123.2° | 122.6° |
| CL | C3 | S1 | 119.3° | 125.2° |
| C3 | S1 | C | 88.9° | 91.0° |
| C1 | C | S1 | 112.5° | 109.6° |
| C1 | C | S | 114.7° | 125.2° |
| C | C1 | H2 | 123.2° | 122.5° |
| S1 | C | S | 132.5° | 125.2° |
| C | S | O | 110.6° | 106.4° |
| C | S | O1 | 111.9° | 106.4° |
| C | S | N | 92.0° | 107.3° |
| O | S | O1 | 121.9° | 123.1° |
| O | S | N | 107.3° | 106.4° |
| O1 | S | N | 108.9° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H | 109.5° | 120.0° |
| H1 | N | H | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H3 | 180.0° | 179.7° |
| C2 | C3 | CL | S1 | 179.4° | 180.0° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C2 | C3 | S1 | C | 0.8° | 0.0° |
| C3 | C2 | C1 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | CL | 179.9° | 180.0° |
| C1 | C2 | C3 | S1 | 0.6° | 0.0° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | S1 | 0.5° | 0.0° |
| C2 | C1 | C | S | 174.3° | 179.9° |
| CL | C3 | S1 | C | 179.7° | 180.0° |
| CL | C3 | C2 | H3 | 0.1° | 0.3° |
| C3 | S1 | C | C1 | 0.7° | 0.0° |
| C3 | S1 | C | S | 173.0° | 180.0° |
| S1 | C3 | C2 | H3 | 179.4° | 179.7° |
| C1 | C | S1 | S | 173.7° | 180.0° |
| C1 | C | S | O | 157.7° | 156.5° |
| C1 | C | S | O1 | 63.0° | 23.6° |
| C1 | C | S | N | 48.3° | 89.9° |
| C | C1 | C2 | H3 | 180.0° | 179.7° |
| S1 | C | S | O | 15.9° | 23.6° |
| S1 | C | S | O1 | 123.4° | 156.5° |
| S1 | C | S | N | 125.3° | 90.0° |
| S1 | C | C1 | H2 | 179.5° | 180.0° |
| C | S | O | O1 | 134.6° | 122.9° |
| C | S | O | N | 99.0° | 114.2° |
| C | S | O1 | N | 100.2° | 114.1° |
| S | C | C1 | H2 | 5.6° | 0.1° |
| C | S | N | H1 | 180.0° | 0.1° |
| C | S | N | H | 60.0° | 180.0° |
| O | S | O1 | N | 125.7° | 122.9° |
| O | S | N | H1 | 67.8° | 113.5° |
| O | S | N | H | 172.3° | 66.4° |
| O1 | S | N | H1 | 66.0° | 113.6° |
| O1 | S | N | H | 54.0° | 66.5° |
| S | N | H1 | H | 120.0° | 179.9° |
| H3 | C2 | C1 | H2 | 0.1° | 0.3° |
