KTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| N | C6 | doub | 1.31Å | 1.27Å | |
| C4 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C3 | doub | 1.42Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.45Å | |
| C6 | N1 | sing | 1.38Å | 1.34Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | S | sing | 1.75Å | 1.75Å | Aromatic |
| C8 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C7 | C3 | 119.3° | 119.8° |
| CL | C7 | C8 | 118.2° | 119.8° |
| N | C6 | C5 | 124.3° | 120.0° |
| N | C6 | N1 | 119.6° | 120.0° |
| C6 | N | H6 | 112.0° | 120.0° |
| C3 | C4 | C5 | 114.7° | 115.6° |
| C4 | C3 | C7 | 132.4° | 128.8° |
| C4 | C3 | C2 | 111.3° | 112.6° |
| C3 | C4 | H3 | 122.6° | 122.2° |
| C4 | C5 | C6 | 124.9° | 124.6° |
| C4 | C5 | S | 111.9° | 110.8° |
| C5 | C4 | H3 | 122.7° | 122.2° |
| C3 | C7 | C8 | 122.3° | 120.5° |
| C7 | C3 | C2 | 116.4° | 118.6° |
| C7 | C8 | C | 119.5° | 120.7° |
| C7 | C8 | H1 | 120.3° | 119.7° |
| C5 | C6 | N1 | 116.1° | 120.0° |
| C6 | C5 | S | 123.2° | 124.6° |
| C6 | N1 | H4 | 120.0° | 120.0° |
| C6 | N1 | H5 | 120.0° | 120.0° |
| C3 | C2 | S | 111.2° | 109.5° |
| C3 | C2 | C1 | 122.3° | 119.9° |
| C5 | S | C2 | 90.9° | 91.6° |
| C8 | C | C1 | 120.5° | 120.2° |
| C | C8 | H1 | 120.3° | 119.6° |
| C8 | C | H2 | 119.7° | 120.0° |
| S | C2 | C1 | 126.5° | 130.6° |
| C2 | C1 | C | 119.1° | 120.2° |
| C2 | C1 | H7 | 120.5° | 119.9° |
| C1 | C | H2 | 119.8° | 119.9° |
| C | C1 | H7 | 120.5° | 119.9° |
| H4 | N1 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C7 | C3 | C4 | 8.8° | 0.0° |
| CL | C7 | C3 | C8 | 174.5° | 179.7° |
| CL | C7 | C3 | C2 | 171.2° | 180.0° |
| CL | C7 | C8 | C | 171.4° | 180.0° |
| CL | C7 | C8 | H1 | 8.6° | 0.1° |
| N | C6 | C5 | C4 | 3.9° | 0.0° |
| N | C6 | C5 | N1 | 177.6° | 180.0° |
| N | C6 | C5 | S | 177.9° | 180.0° |
| N | C6 | N1 | H4 | 177.7° | 180.0° |
| N | C6 | N1 | H5 | 2.3° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C7 | C2 | 180.0° | 180.0° |
| C4 | C3 | C7 | C8 | 176.7° | 179.7° |
| C3 | C4 | C5 | C6 | 177.9° | 180.0° |
| C3 | C4 | C5 | S | 0.4° | 0.0° |
| C4 | C3 | C2 | S | 0.7° | 0.0° |
| C4 | C3 | C2 | C1 | 178.9° | 180.0° |
| C5 | C4 | C3 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | S | 178.2° | 180.0° |
| C4 | C5 | C6 | N1 | 173.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | S | C2 | 0.0° | 0.0° |
| C3 | C7 | C8 | C | 3.1° | 0.3° |
| C7 | C3 | C2 | S | 179.3° | 180.0° |
| C7 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C7 | C8 | H1 | 176.9° | 179.8° |
| C7 | C3 | C4 | H3 | 0.8° | 0.1° |
| C8 | C7 | C3 | C2 | 3.3° | 0.3° |
| C7 | C8 | C | H1 | 180.0° | 179.9° |
| C7 | C8 | C | C1 | 0.6° | 0.0° |
| C7 | C8 | C | H2 | 179.3° | 179.9° |
| C6 | C5 | S | C2 | 178.4° | 180.0° |
| C6 | C5 | C4 | H3 | 2.1° | 0.0° |
| C5 | C6 | N1 | H4 | 0.0° | 0.0° |
| C5 | C6 | N1 | H5 | 180.0° | 180.0° |
| C5 | C6 | N | H6 | 177.5° | 180.0° |
| N1 | C6 | C5 | S | 4.6° | 0.0° |
| C6 | N1 | H4 | H5 | 180.0° | 180.0° |
| N1 | C6 | N | H6 | 0.0° | 0.0° |
| C3 | C2 | S | C5 | 0.4° | 0.0° |
| C3 | C2 | S | C1 | 179.6° | 179.9° |
| C3 | C2 | C1 | C | 1.2° | 0.3° |
| C2 | C3 | C4 | H3 | 179.3° | 179.9° |
| C3 | C2 | C1 | H7 | 178.8° | 179.9° |
| C5 | S | C2 | C1 | 179.2° | 180.0° |
| S | C5 | C4 | H3 | 179.6° | 180.0° |
| C8 | C | C1 | C2 | 1.5° | 0.3° |
| C8 | C | C1 | H2 | 180.0° | 179.9° |
| C8 | C | C1 | H7 | 178.5° | 179.9° |
| S | C2 | C1 | C | 178.3° | 179.8° |
| S | C2 | C1 | H7 | 1.7° | 0.0° |
| C2 | C1 | C | H7 | 180.0° | 179.8° |
| C2 | C1 | C | H2 | 178.6° | 179.8° |
| C1 | C | C8 | H1 | 179.4° | 179.9° |
| H1 | C8 | C | H2 | 0.7° | 0.0° |
| H2 | C | C1 | H7 | 1.4° | 0.0° |
