SWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.62Å | |
| N | C | doub | 1.32Å | 1.35Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| C | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C5 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| S | C4 | sing | 1.75Å | 1.70Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N | 118.7° | 120.5° |
| CL | C | C5 | 114.7° | 120.5° |
| C | N | C1 | 112.7° | 120.8° |
| N | C | C5 | 126.7° | 119.0° |
| N | C1 | N1 | 126.8° | 122.5° |
| N | C1 | H2 | 116.6° | 118.8° |
| C | C5 | S | 131.2° | 131.7° |
| C | C5 | C2 | 115.0° | 118.9° |
| C1 | N1 | C2 | 116.1° | 121.0° |
| N1 | C1 | H2 | 116.6° | 118.7° |
| S | C5 | C2 | 113.9° | 109.4° |
| C5 | S | C4 | 89.5° | 91.5° |
| C5 | C2 | N1 | 122.7° | 117.7° |
| C5 | C2 | C3 | 110.4° | 112.4° |
| N1 | C2 | C3 | 126.9° | 129.8° |
| S | C4 | C3 | 116.5° | 110.9° |
| S | C4 | H1 | 121.8° | 124.6° |
| C2 | C3 | C4 | 109.8° | 115.8° |
| C2 | C3 | H3 | 125.1° | 122.1° |
| C3 | C4 | H1 | 121.7° | 124.5° |
| C4 | C3 | H3 | 125.1° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N | C5 | 179.5° | 180.0° |
| CL | C | N | C1 | 179.0° | 179.9° |
| CL | C | C5 | S | 0.5° | 0.0° |
| CL | C | C5 | C2 | 180.0° | 180.0° |
| C | N | C1 | N1 | 1.1° | 0.1° |
| N | C | C5 | S | 179.9° | 180.0° |
| N | C | C5 | C2 | 0.6° | 0.0° |
| C | N | C1 | H2 | 178.8° | 179.9° |
| C1 | N | C | C5 | 0.5° | 0.1° |
| N | C1 | N1 | H2 | 180.0° | 179.9° |
| N | C1 | N1 | C2 | 0.7° | 0.1° |
| C | C5 | S | C2 | 179.5° | 180.0° |
| C | C5 | C2 | N1 | 1.1° | 0.0° |
| C | C5 | S | C4 | 179.0° | 180.0° |
| C | C5 | C2 | C3 | 178.7° | 180.0° |
| C1 | N1 | C2 | C5 | 0.6° | 0.0° |
| C1 | N1 | C2 | C3 | 179.3° | 180.0° |
| S | C5 | C2 | N1 | 179.3° | 180.0° |
| S | C5 | C2 | C3 | 0.8° | 0.0° |
| C5 | S | C4 | C3 | 0.0° | 0.0° |
| C5 | S | C4 | H1 | 180.0° | 180.0° |
| C5 | C2 | N1 | C3 | 179.8° | 180.0° |
| C2 | C5 | S | C4 | 0.5° | 0.0° |
| C5 | C2 | C3 | C4 | 0.8° | 0.0° |
| C5 | C2 | C3 | H3 | 179.2° | 180.0° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | N1 | C1 | H2 | 179.3° | 180.0° |
| N1 | C2 | C3 | H3 | 0.7° | 0.0° |
| S | C4 | C3 | C2 | 0.5° | 0.0° |
| S | C4 | C3 | H1 | 180.0° | 180.0° |
| S | C4 | C3 | H3 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.5° | 180.0° |
| H1 | C4 | C3 | H3 | 0.5° | 0.0° |
