54T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C6 | sing | 1.38Å | 1.33Å | |
| S | C6 | sing | 1.76Å | 1.69Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | N1 | doub | 1.29Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.74Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C6 | S | 123.7° | 124.8° |
| N | C6 | N1 | 127.5° | 124.8° |
| C6 | N | H3 | 109.5° | 120.0° |
| C6 | N | H4 | 109.4° | 120.0° |
| C6 | S | C3 | 96.2° | 90.5° |
| S | C6 | N1 | 108.8° | 110.3° |
| S | C3 | C2 | 105.3° | 108.4° |
| S | C3 | C4 | 132.9° | 131.1° |
| C6 | N1 | C2 | 115.4° | 117.9° |
| N1 | C2 | C3 | 114.3° | 112.9° |
| N1 | C2 | C1 | 127.2° | 128.7° |
| C2 | C3 | C4 | 121.9° | 120.4° |
| C3 | C2 | C1 | 118.4° | 118.4° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C3 | C4 | H1 | 120.8° | 120.0° |
| C2 | C1 | C | 118.9° | 120.5° |
| C2 | C1 | H5 | 120.5° | 119.7° |
| C4 | C5 | C | 120.3° | 120.0° |
| C4 | C5 | CL | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.8° | 119.9° |
| C1 | C | C5 | 122.0° | 120.6° |
| C1 | C | H2 | 119.0° | 119.7° |
| C | C1 | H5 | 120.5° | 119.8° |
| C | C5 | CL | 119.9° | 120.0° |
| C5 | C | H2 | 119.0° | 119.7° |
| H3 | N | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C6 | S | N1 | 179.4° | 180.0° |
| N | C6 | S | C3 | 179.8° | 180.0° |
| N | C6 | N1 | C2 | 179.8° | 180.0° |
| C6 | N | H3 | H4 | 120.0° | 179.9° |
| S | C6 | N1 | C2 | 0.4° | 0.0° |
| C6 | S | C3 | C2 | 0.3° | 0.0° |
| C6 | S | C3 | C4 | 179.6° | 179.9° |
| S | C6 | N | H3 | 0.0° | 179.9° |
| S | C6 | N | H4 | 120.0° | 0.0° |
| C3 | S | C6 | N1 | 0.4° | 0.0° |
| S | C3 | C2 | N1 | 0.1° | 0.0° |
| S | C3 | C2 | C4 | 179.9° | 180.0° |
| S | C3 | C2 | C1 | 179.9° | 180.0° |
| S | C3 | C4 | C5 | 179.4° | 180.0° |
| S | C3 | C4 | H1 | 0.6° | 0.1° |
| C6 | N1 | C2 | C3 | 0.2° | 0.0° |
| C6 | N1 | C2 | C1 | 179.7° | 180.0° |
| N1 | C6 | N | H3 | 179.3° | 0.1° |
| N1 | C6 | N | H4 | 59.3° | 180.0° |
| N1 | C2 | C3 | C1 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C1 | C | 179.2° | 180.0° |
| N1 | C2 | C1 | H5 | 0.8° | 0.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C | 0.7° | 0.0° |
| C2 | C3 | C4 | H1 | 179.5° | 179.9° |
| C3 | C2 | C1 | H5 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 0.5° | 0.0° |
| C3 | C4 | C5 | CL | 179.6° | 179.9° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.7° | 0.0° |
| C2 | C1 | C | H2 | 179.3° | 179.9° |
| C4 | C5 | C | C1 | 0.1° | 0.0° |
| C4 | C5 | C | CL | 179.9° | 179.9° |
| C4 | C5 | C | H2 | 179.9° | 179.9° |
| C1 | C | C5 | H2 | 180.0° | 179.9° |
| C1 | C | C5 | CL | 179.8° | 180.0° |
| C | C5 | C4 | H1 | 179.5° | 179.9° |
| C5 | C | C1 | H5 | 179.3° | 180.0° |
| CL | C5 | C4 | H1 | 0.4° | 0.0° |
| CL | C5 | C | H2 | 0.2° | 0.1° |
| H2 | C | C1 | H5 | 0.7° | 0.1° |
