YLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | F2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.36Å | |
| C6 | N2 | trip | 1.14Å | 1.14Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 118.1° | 121.9° |
| N1 | C1 | C2 | 122.1° | 120.6° |
| N1 | C1 | F2 | 116.0° | 119.7° |
| N1 | C5 | C4 | 122.8° | 121.1° |
| N1 | C5 | H5 | 118.6° | 119.5° |
| C2 | C1 | F2 | 121.9° | 119.7° |
| C1 | C2 | C3 | 118.8° | 118.8° |
| C1 | C2 | C6 | 120.0° | 120.6° |
| C3 | C2 | C6 | 121.2° | 120.5° |
| C2 | C3 | C4 | 117.7° | 118.3° |
| C2 | C3 | H1 | 121.2° | 120.8° |
| C2 | C6 | N2 | 177.1° | 180.0° |
| C3 | C4 | C5 | 120.6° | 119.3° |
| C3 | C4 | F1 | 120.7° | 120.3° |
| C4 | C3 | H1 | 121.2° | 120.9° |
| C5 | C4 | F1 | 118.7° | 120.4° |
| C4 | C5 | H5 | 118.6° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | F2 | 179.6° | 179.7° |
| N1 | C1 | C2 | C3 | 0.4° | 0.2° |
| N1 | C1 | C2 | C6 | 178.4° | 179.7° |
| C1 | N1 | C5 | C4 | 0.6° | 0.5° |
| C1 | N1 | C5 | H5 | 179.4° | 179.7° |
| C5 | N1 | C1 | C2 | 0.2° | 0.5° |
| C5 | N1 | C1 | F2 | 179.7° | 179.7° |
| N1 | C5 | C4 | C3 | 1.3° | 0.2° |
| N1 | C5 | C4 | H5 | 180.0° | 179.7° |
| N1 | C5 | C4 | F1 | 179.9° | 179.7° |
| C1 | C2 | C3 | C6 | 178.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C6 | N2 | 89.7° | 13.1° |
| C1 | C2 | C3 | H1 | 179.0° | 179.9° |
| F2 | C1 | C2 | C3 | 179.9° | 180.0° |
| F2 | C1 | C2 | C6 | 2.1° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| C2 | C3 | C4 | F1 | 179.8° | 180.0° |
| C3 | C2 | C6 | N2 | 88.3° | 166.8° |
| C6 | C2 | C3 | C4 | 179.0° | 180.0° |
| C6 | C2 | C3 | H1 | 1.0° | 0.0° |
| C3 | C4 | C5 | F1 | 178.8° | 179.9° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C5 | C4 | C3 | H1 | 178.5° | 179.9° |
| F1 | C4 | C3 | H1 | 0.2° | 0.0° |
| F1 | C4 | C5 | H5 | 0.1° | 0.0° |
