K3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C6 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C6 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| N | C5 | sing | 1.35Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O | doub | 1.21Å | 1.24Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C6 | C7 | 119.1° | 120.1° |
| F | C6 | C4 | 120.2° | 120.1° |
| C6 | C7 | C1 | 118.8° | 120.1° |
| C7 | C6 | C4 | 120.7° | 119.8° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C7 | C1 | C | 119.9° | 119.8° |
| C7 | C1 | C2 | 120.2° | 120.3° |
| C1 | C7 | H1 | 120.6° | 119.9° |
| C | C1 | C2 | 119.8° | 119.9° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C6 | C4 | C5 | 122.8° | 120.1° |
| C6 | C4 | C3 | 118.7° | 119.7° |
| N | C5 | C4 | 118.8° | 120.0° |
| N | C5 | O | 120.6° | 120.0° |
| C5 | N | H2 | 120.0° | 120.0° |
| C5 | N | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C1 | C2 | H7 | 119.6° | 119.9° |
| C5 | C4 | C3 | 118.4° | 120.1° |
| C4 | C5 | O | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.9° | 119.8° |
| C4 | C3 | H8 | 119.5° | 120.1° |
| C3 | C2 | H7 | 119.6° | 119.9° |
| C2 | C3 | H8 | 119.6° | 120.0° |
| H2 | N | H3 | 120.0° | 120.1° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.4° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C6 | C7 | C4 | 178.0° | 180.0° |
| F | C6 | C7 | C1 | 176.8° | 180.0° |
| F | C6 | C4 | C5 | 3.2° | 0.0° |
| F | C6 | C4 | C3 | 177.7° | 179.8° |
| F | C6 | C7 | H1 | 3.2° | 0.0° |
| C6 | C7 | C1 | H1 | 180.0° | 180.0° |
| C6 | C7 | C1 | C | 176.6° | 180.0° |
| C6 | C7 | C1 | C2 | 1.4° | 0.0° |
| C7 | C6 | C4 | C5 | 178.9° | 180.0° |
| C7 | C6 | C4 | C3 | 0.3° | 0.2° |
| C7 | C1 | C | C2 | 178.0° | 180.0° |
| C1 | C7 | C6 | C4 | 1.3° | 0.0° |
| C7 | C1 | C2 | C3 | 0.7° | 0.2° |
| C7 | C1 | C | H4 | 91.0° | 90.0° |
| C7 | C1 | C | H5 | 149.0° | 150.0° |
| C7 | C1 | C | H6 | 29.0° | 30.0° |
| C7 | C1 | C2 | H7 | 179.3° | 180.0° |
| C | C1 | C2 | C3 | 177.4° | 179.7° |
| C | C1 | C7 | H1 | 3.4° | 0.1° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | C2 | H7 | 2.6° | 0.0° |
| C6 | C4 | C5 | N | 17.8° | 179.7° |
| C6 | C4 | C5 | C3 | 179.1° | 179.8° |
| C6 | C4 | C3 | C2 | 0.5° | 0.5° |
| C6 | C4 | C5 | O | 162.2° | 0.3° |
| C4 | C6 | C7 | H1 | 178.8° | 180.0° |
| C6 | C4 | C3 | H8 | 179.4° | 179.7° |
| N | C5 | C4 | O | 180.0° | 180.0° |
| N | C5 | C4 | C3 | 163.1° | 0.1° |
| C5 | N | H2 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | H7 | 180.0° | 179.7° |
| C2 | C1 | C7 | H1 | 178.6° | 180.0° |
| C2 | C1 | C | H4 | 91.0° | 89.9° |
| C2 | C1 | C | H5 | 29.0° | 30.0° |
| C2 | C1 | C | H6 | 149.0° | 150.0° |
| C1 | C2 | C3 | H8 | 179.6° | 179.7° |
| C5 | C4 | C3 | C2 | 179.7° | 179.8° |
| C4 | C5 | N | H2 | 180.0° | 0.1° |
| C4 | C5 | N | H3 | 0.0° | 180.0° |
| C5 | C4 | C3 | H8 | 0.3° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.8° |
| C3 | C4 | C5 | O | 16.9° | 180.0° |
| C4 | C3 | C2 | H7 | 179.6° | 179.8° |
| O | C5 | N | H2 | 0.0° | 180.0° |
| O | C5 | N | H3 | 180.0° | 0.0° |
| H4 | C | H5 | H6 | 119.9° | 120.0° |
| H7 | C2 | C3 | H8 | 0.4° | 0.0° |
