KLZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C6 | sing | 1.75Å | 1.75Å | Aromatic |
| N1 | C8 | doub | 1.30Å | 1.33Å | |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.51Å | 1.50Å | |
| C9 | S1 | sing | 1.81Å | 1.81Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.47Å | 1.46Å | |
| C8 | N | sing | 1.38Å | 1.27Å | |
| C6 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | C3 | doub | 1.42Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| S1 | H5 | sing | 1.35Å | 1.30Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | S | C6 | 91.7° | 91.7° |
| S | C5 | C | 126.2° | 130.6° |
| S | C5 | C4 | 111.4° | 109.5° |
| S | C6 | C8 | 121.1° | 124.7° |
| S | C6 | C7 | 111.5° | 110.7° |
| N1 | C8 | C6 | 115.7° | 120.0° |
| N1 | C8 | N | 117.1° | 120.0° |
| C8 | N1 | H6 | 112.0° | 120.1° |
| C5 | C | C1 | 119.8° | 120.2° |
| C | C5 | C4 | 122.4° | 119.9° |
| C5 | C | H9 | 120.1° | 119.9° |
| C | C1 | C9 | 120.3° | 119.9° |
| C | C1 | C2 | 119.2° | 120.2° |
| C1 | C | H9 | 120.1° | 119.9° |
| C1 | C9 | S1 | 105.9° | 109.5° |
| C9 | C1 | C2 | 120.5° | 119.9° |
| C1 | C9 | H3 | 110.3° | 109.4° |
| C1 | C9 | H4 | 110.4° | 109.5° |
| S1 | C9 | H3 | 110.4° | 109.5° |
| S1 | C9 | H4 | 110.4° | 109.5° |
| C9 | S1 | H5 | 102.0° | 103.0° |
| C5 | C4 | C7 | 111.2° | 112.5° |
| C5 | C4 | C3 | 116.0° | 118.6° |
| C1 | C2 | C3 | 120.4° | 120.7° |
| C1 | C2 | H1 | 119.8° | 119.7° |
| C6 | C8 | N | 127.1° | 120.0° |
| C8 | C6 | C7 | 127.4° | 124.7° |
| C8 | N | H7 | 120.0° | 120.0° |
| C8 | N | H8 | 120.0° | 120.0° |
| C6 | C7 | C4 | 114.2° | 115.6° |
| C6 | C7 | H2 | 122.9° | 122.2° |
| C7 | C4 | C3 | 132.8° | 128.9° |
| C4 | C7 | H2 | 122.9° | 122.2° |
| C4 | C3 | C2 | 122.2° | 120.5° |
| C4 | C3 | CL | 119.7° | 119.8° |
| C2 | C3 | CL | 118.1° | 119.8° |
| C3 | C2 | H1 | 119.8° | 119.6° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H7 | N | H8 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C5 | C | C4 | 178.2° | 179.6° |
| S | C5 | C | C1 | 179.6° | 179.8° |
| C5 | S | C6 | C8 | 177.6° | 179.9° |
| C5 | S | C6 | C7 | 1.2° | 0.0° |
| S | C5 | C4 | C7 | 1.6° | 0.1° |
| S | C5 | C4 | C3 | 178.8° | 180.0° |
| S | C5 | C | H9 | 0.4° | 0.1° |
| S | C6 | C8 | N1 | 12.6° | 180.0° |
| C6 | S | C5 | C | 180.0° | 179.7° |
| C6 | S | C5 | C4 | 1.6° | 0.0° |
| S | C6 | C8 | C7 | 178.6° | 179.9° |
| S | C6 | C8 | N | 170.3° | 0.0° |
| S | C6 | C7 | C4 | 0.5° | 0.0° |
| S | C6 | C7 | H2 | 179.5° | 179.9° |
| N1 | C8 | C6 | N | 177.1° | 179.9° |
| N1 | C8 | C6 | C7 | 166.0° | 0.1° |
| N1 | C8 | N | H7 | 177.1° | 179.9° |
| N1 | C8 | N | H8 | 2.9° | 0.0° |
| C5 | C | C1 | H9 | 180.0° | 179.7° |
| C5 | C | C1 | C9 | 179.8° | 179.8° |
| C5 | C | C1 | C2 | 2.3° | 0.5° |
| C | C5 | C4 | C7 | 179.9° | 179.8° |
| C | C5 | C4 | C3 | 0.3° | 0.3° |
| C | C1 | C9 | C2 | 177.5° | 179.7° |
| C | C1 | C9 | S1 | 90.2° | 89.7° |
| C1 | C | C5 | C4 | 1.3° | 0.6° |
| C | C1 | C2 | C3 | 2.3° | 0.2° |
| C | C1 | C2 | H1 | 177.7° | 179.7° |
| C | C1 | C9 | H3 | 29.2° | 30.3° |
| C | C1 | C9 | H4 | 150.3° | 150.2° |
| C1 | C9 | S1 | H3 | 119.4° | 120.0° |
| C1 | C9 | S1 | H4 | 119.4° | 120.0° |
| C9 | C1 | C2 | C3 | 179.8° | 180.0° |
| C9 | C1 | C2 | H1 | 0.2° | 0.0° |
| C1 | C9 | H3 | H4 | 121.6° | 120.0° |
| C1 | C9 | S1 | H5 | 180.0° | 180.0° |
| C9 | C1 | C | H9 | 0.2° | 0.0° |
| S1 | C9 | C1 | C2 | 87.2° | 90.0° |
| S1 | C9 | H3 | H4 | 121.7° | 120.0° |
| C5 | C4 | C7 | C6 | 0.7° | 0.1° |
| C5 | C4 | C7 | C3 | 179.5° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | CL | 179.1° | 180.0° |
| C5 | C4 | C7 | H2 | 179.3° | 180.0° |
| C4 | C5 | C | H9 | 178.7° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 179.8° | 180.0° |
| C2 | C1 | C9 | H3 | 153.3° | 150.0° |
| C2 | C1 | C9 | H4 | 32.2° | 30.0° |
| C2 | C1 | C | H9 | 177.7° | 179.7° |
| C8 | C6 | C7 | C4 | 178.3° | 180.0° |
| C8 | C6 | C7 | H2 | 1.8° | 0.1° |
| C6 | C8 | N1 | H6 | 177.4° | 179.9° |
| C6 | C8 | N | H7 | 0.0° | 0.0° |
| C6 | C8 | N | H8 | 180.0° | 180.0° |
| N | C8 | C6 | C7 | 11.1° | 180.0° |
| N | C8 | N1 | H6 | 0.0° | 0.0° |
| C8 | N | H7 | H8 | 180.0° | 180.0° |
| C6 | C7 | C4 | H2 | 180.0° | 179.9° |
| C6 | C7 | C4 | C3 | 179.7° | 180.0° |
| C7 | C4 | C3 | C2 | 179.8° | 180.0° |
| C7 | C4 | C3 | CL | 1.3° | 0.1° |
| C4 | C3 | C2 | CL | 178.9° | 180.0° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C3 | C4 | C7 | H2 | 0.3° | 0.1° |
| CL | C3 | C2 | H1 | 0.1° | 0.0° |
| H3 | C9 | S1 | H5 | 60.6° | 60.0° |
| H4 | C9 | S1 | H5 | 60.6° | 60.0° |
