K8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.29Å | 1.30Å | Aromatic |
| C6 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.3° | 120.0° |
| C1 | C2 | N1 | 116.4° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| O1 | C2 | N1 | 122.3° | 120.0° |
| C2 | N1 | C3 | 122.9° | 120.0° |
| C2 | N1 | H4 | 118.6° | 120.0° |
| N1 | C3 | C4 | 114.1° | 109.4° |
| C3 | N1 | H4 | 118.6° | 120.0° |
| N1 | C3 | H6 | 108.3° | 109.4° |
| N1 | C3 | H5 | 108.3° | 109.4° |
| C3 | C4 | C5 | 128.1° | 126.0° |
| C3 | C4 | S1 | 123.0° | 126.0° |
| C4 | C3 | H6 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C4 | C5 | N2 | 116.4° | 114.5° |
| C5 | C4 | S1 | 108.8° | 108.0° |
| C4 | C5 | H7 | 121.8° | 122.8° |
| C5 | N2 | C6 | 108.5° | 117.2° |
| N2 | C5 | H7 | 121.8° | 122.8° |
| N2 | C6 | S1 | 115.2° | 110.2° |
| N2 | C6 | H8 | 122.4° | 125.0° |
| C6 | S1 | C4 | 88.3° | 90.2° |
| S1 | C6 | H8 | 122.4° | 124.9° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 178.1° | 180.0° |
| C1 | C2 | N1 | C3 | 44.7° | 180.0° |
| C1 | C2 | N1 | H4 | 135.4° | 0.3° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 133.5° | 0.0° |
| O1 | C2 | N1 | H4 | 46.4° | 179.6° |
| O1 | C2 | C1 | H3 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 150.0° |
| O1 | C2 | C1 | H1 | 120.0° | 30.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.6° |
| C2 | N1 | C3 | C4 | 104.6° | 179.7° |
| N1 | C2 | C1 | H3 | 178.2° | 90.0° |
| N1 | C2 | C1 | H2 | 61.8° | 30.0° |
| N1 | C2 | C1 | H1 | 58.2° | 150.0° |
| C2 | N1 | C3 | H6 | 134.7° | 60.3° |
| C2 | N1 | C3 | H5 | 16.1° | 59.7° |
| N1 | C3 | C4 | H6 | 120.7° | 119.9° |
| N1 | C3 | C4 | H5 | 120.7° | 120.0° |
| N1 | C3 | C4 | C5 | 127.5° | 90.0° |
| N1 | C3 | C4 | S1 | 54.1° | 89.7° |
| N1 | C3 | H6 | H5 | 117.9° | 119.9° |
| C3 | C4 | C5 | S1 | 178.5° | 179.8° |
| C3 | C4 | C5 | N2 | 171.0° | 179.8° |
| C3 | C4 | S1 | C6 | 165.9° | 179.8° |
| C4 | C3 | N1 | H4 | 75.4° | 0.1° |
| C3 | C4 | C5 | H7 | 9.1° | 0.2° |
| C4 | C3 | H6 | H5 | 117.9° | 120.1° |
| C4 | C5 | N2 | H7 | 180.0° | 179.9° |
| C4 | C5 | N2 | C6 | 4.4° | 0.1° |
| C5 | C4 | S1 | C6 | 12.7° | 0.0° |
| C5 | C4 | C3 | H6 | 6.8° | 29.9° |
| C5 | C4 | C3 | H5 | 111.8° | 150.0° |
| C5 | N2 | C6 | S1 | 14.9° | 0.0° |
| N2 | C5 | C4 | S1 | 7.5° | 0.1° |
| C5 | N2 | C6 | H8 | 165.1° | 180.0° |
| N2 | C6 | S1 | H8 | 180.0° | 180.0° |
| N2 | C6 | S1 | C4 | 16.6° | 0.0° |
| C6 | N2 | C5 | H7 | 175.7° | 180.0° |
| S1 | C4 | C5 | H7 | 172.4° | 180.0° |
| C4 | S1 | C6 | H8 | 163.4° | 180.0° |
| S1 | C4 | C3 | H6 | 174.8° | 150.3° |
| S1 | C4 | C3 | H5 | 66.6° | 30.2° |
| H4 | N1 | C3 | H6 | 45.3° | 120.1° |
| H4 | N1 | C3 | H5 | 163.9° | 120.0° |
| H3 | C1 | H2 | H1 | 119.9° | 120.1° |
