K24
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.31Å | 1.40Å | Aromatic |
| N1 | C4 | doub | 1.29Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.47Å | |
| C4 | S | sing | 1.71Å | 1.70Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.42Å | |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | O | doub | 1.22Å | 1.22Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 129.3° | 120.0° |
| C | N | H4 | 115.3° | 120.0° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.4° |
| C3 | N1 | C4 | 109.6° | 117.3° |
| N1 | C3 | C2 | 114.1° | 114.2° |
| N1 | C3 | H8 | 123.0° | 122.9° |
| N1 | C4 | C5 | 124.8° | 124.8° |
| N1 | C4 | S | 116.4° | 110.4° |
| C3 | C2 | C1 | 131.1° | 126.1° |
| C3 | C2 | S | 110.5° | 107.8° |
| C2 | C3 | H8 | 123.0° | 122.9° |
| C5 | C4 | S | 118.8° | 124.8° |
| C4 | C5 | H1 | 109.5° | 109.4° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | S | C2 | 89.4° | 90.3° |
| N | C1 | C2 | 126.6° | 120.0° |
| N | C1 | O | 116.7° | 120.0° |
| C1 | N | H4 | 115.4° | 120.0° |
| C1 | C2 | S | 118.4° | 126.1° |
| C2 | C1 | O | 116.8° | 120.0° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H4 | 180.0° | 180.0° |
| C | N | C1 | C2 | 0.3° | 180.0° |
| C | N | C1 | O | 179.9° | 0.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N1 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 179.2° | 180.0° |
| C3 | N1 | C4 | S | 0.0° | 0.0° |
| N1 | C3 | C2 | C1 | 178.2° | 180.0° |
| N1 | C3 | C2 | S | 0.6° | 0.0° |
| C4 | N1 | C3 | C2 | 0.4° | 0.0° |
| N1 | C4 | C5 | S | 179.2° | 180.0° |
| N1 | C4 | S | C2 | 0.3° | 0.0° |
| N1 | C4 | C5 | H1 | 0.0° | 90.0° |
| N1 | C4 | C5 | H2 | 120.0° | 150.1° |
| N1 | C4 | C5 | H3 | 120.0° | 30.0° |
| C4 | N1 | C3 | H8 | 179.6° | 180.0° |
| C3 | C2 | S | C4 | 0.5° | 0.0° |
| C3 | C2 | C1 | N | 11.1° | 180.0° |
| C3 | C2 | C1 | S | 178.7° | 180.0° |
| C3 | C2 | C1 | O | 169.1° | 0.0° |
| C5 | C4 | S | C2 | 179.6° | 180.0° |
| C4 | C5 | H1 | H2 | 120.0° | 119.9° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | S | C2 | C1 | 178.5° | 180.0° |
| S | C4 | C5 | H1 | 179.2° | 90.0° |
| S | C4 | C5 | H2 | 60.8° | 29.9° |
| S | C4 | C5 | H3 | 59.2° | 150.0° |
| N | C1 | C2 | O | 179.8° | 180.0° |
| N | C1 | C2 | S | 167.7° | 0.0° |
| C1 | N | C | H5 | 180.0° | 60.0° |
| C1 | N | C | H6 | 60.0° | 60.0° |
| C1 | N | C | H7 | 60.0° | 180.0° |
| C2 | C1 | N | H4 | 179.7° | 0.0° |
| C1 | C2 | C3 | H8 | 1.8° | 0.0° |
| S | C2 | C1 | O | 12.2° | 180.0° |
| S | C2 | C3 | H8 | 179.4° | 180.0° |
| O | C1 | N | H4 | 0.1° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | N | C | H5 | 0.0° | 120.0° |
| H4 | N | C | H6 | 120.0° | 120.0° |
| H4 | N | C | H7 | 120.0° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 120.1° |
