8K5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.81Å | 1.83Å | |
| S | C | sing | 1.76Å | 1.74Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N | C | doub | 1.33Å | 1.31Å | |
| C | N1 | sing | 1.33Å | 1.31Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.75Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | C | 106.8° | 100.0° |
| S | C1 | C2 | 116.0° | 109.5° |
| S | C1 | H4 | 107.8° | 109.4° |
| S | C1 | H5 | 107.8° | 109.5° |
| S | C | N | 121.0° | 120.0° |
| S | C | N1 | 118.0° | 120.0° |
| C1 | C2 | C7 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C2 | C1 | H5 | 107.8° | 109.5° |
| N | C | N1 | 121.0° | 120.0° |
| C | N | H | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N1 | H2 | 120.0° | 120.0° |
| C | N1 | H3 | 120.0° | 120.0° |
| C7 | C2 | C3 | 118.5° | 120.0° |
| C2 | C7 | C6 | 120.9° | 120.0° |
| C2 | C7 | H9 | 119.5° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C2 | C3 | H6 | 119.5° | 120.0° |
| C7 | C6 | C5 | 119.2° | 120.0° |
| C7 | C6 | H8 | 120.4° | 120.0° |
| C6 | C7 | H9 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | H7 | 120.5° | 120.0° |
| C4 | C3 | H6 | 119.4° | 120.0° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C6 | C5 | CL | 119.4° | 120.0° |
| C5 | C6 | H8 | 120.4° | 120.0° |
| C4 | C5 | CL | 119.4° | 120.1° |
| C5 | C4 | H7 | 120.5° | 120.0° |
| H2 | N1 | H3 | 120.0° | 119.9° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H | N | H1 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | C2 | H4 | 120.9° | 120.0° |
| S | C1 | C2 | H5 | 120.9° | 120.1° |
| C1 | S | C | N | 147.2° | 180.0° |
| C1 | S | C | N1 | 33.3° | 0.0° |
| S | C1 | C2 | C7 | 7.4° | 90.0° |
| S | C1 | C2 | C3 | 173.6° | 89.7° |
| S | C1 | H4 | H5 | 117.0° | 120.0° |
| C | S | C1 | C2 | 87.1° | 180.0° |
| S | C | N | N1 | 179.4° | 180.0° |
| S | C | N1 | H2 | 179.5° | 0.0° |
| S | C | N1 | H3 | 0.5° | 180.0° |
| C | S | C1 | H4 | 33.8° | 60.0° |
| C | S | C1 | H5 | 152.0° | 60.0° |
| S | C | N | H | 179.5° | 0.1° |
| S | C | N | H1 | 0.6° | 180.0° |
| C1 | C2 | C7 | C3 | 179.0° | 179.7° |
| C1 | C2 | C7 | C6 | 177.5° | 180.0° |
| C1 | C2 | C3 | C4 | 176.4° | 179.8° |
| C1 | C2 | C7 | H9 | 2.6° | 0.1° |
| C1 | C2 | C3 | H6 | 3.6° | 0.3° |
| C2 | C1 | H4 | H5 | 117.1° | 120.0° |
| N | C | N1 | H2 | 0.0° | 180.0° |
| N | C | N1 | H3 | 180.0° | 0.1° |
| C | N | H | H1 | 180.0° | 179.9° |
| C | N1 | H2 | H3 | 180.0° | 180.0° |
| N1 | C | N | H | 0.0° | 180.0° |
| N1 | C | N | H1 | 180.0° | 0.1° |
| C2 | C7 | C6 | H9 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 2.6° | 0.5° |
| C2 | C7 | C6 | C5 | 1.2° | 0.0° |
| C2 | C7 | C6 | H8 | 178.8° | 179.9° |
| C7 | C2 | C3 | H6 | 177.4° | 179.9° |
| C7 | C2 | C1 | H4 | 113.5° | 150.1° |
| C7 | C2 | C1 | H5 | 128.4° | 30.1° |
| C3 | C2 | C7 | C6 | 1.5° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.9° | 0.5° |
| C2 | C3 | C4 | H7 | 179.1° | 179.7° |
| C3 | C2 | C7 | H9 | 178.5° | 179.8° |
| C3 | C2 | C1 | H4 | 65.4° | 30.3° |
| C3 | C2 | C1 | H5 | 52.7° | 150.2° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 2.9° | 0.1° |
| C7 | C6 | C5 | CL | 173.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | CL | 174.5° | 179.8° |
| C6 | C5 | C4 | CL | 176.4° | 180.0° |
| C6 | C5 | C4 | H7 | 178.1° | 180.0° |
| C5 | C6 | C7 | H9 | 178.9° | 179.9° |
| C4 | C5 | C6 | H8 | 177.1° | 180.0° |
| C5 | C4 | C3 | H6 | 179.1° | 180.0° |
| CL | C5 | C4 | H7 | 5.5° | 0.0° |
| CL | C5 | C6 | H8 | 6.5° | 0.0° |
| H7 | C4 | C3 | H6 | 0.9° | 0.2° |
| H8 | C6 | C7 | H9 | 1.1° | 0.0° |
