UQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.47Å | |
| N | C1 | sing | 1.34Å | 1.32Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.45Å | |
| O | C3 | doub | 1.22Å | 1.23Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| C2 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.36Å | Aromatic |
| N | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| F | C5 | sing | 1.40Å | 1.43Å | |
| C5 | F1 | sing | 1.40Å | 1.30Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.6° | 125.7° |
| C | N | N2 | 122.5° | 125.8° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C1 | C2 | 108.3° | 107.4° |
| C1 | N | N2 | 113.7° | 108.5° |
| N | C1 | H3 | 125.8° | 126.3° |
| C1 | C2 | C3 | 116.0° | 126.5° |
| C1 | C2 | C4 | 105.5° | 107.1° |
| C2 | C1 | H3 | 125.8° | 126.3° |
| C2 | C3 | O | 123.8° | 120.0° |
| C2 | C3 | N1 | 116.5° | 120.0° |
| C3 | C2 | C4 | 138.5° | 126.4° |
| O | C3 | N1 | 118.7° | 120.0° |
| C3 | N1 | H4 | 120.0° | 120.0° |
| C3 | N1 | H5 | 120.0° | 120.0° |
| C2 | C4 | N2 | 108.0° | 108.0° |
| C2 | C4 | C5 | 134.1° | 126.0° |
| C4 | N2 | N | 104.4° | 108.9° |
| N2 | C4 | C5 | 117.9° | 126.0° |
| C4 | C5 | F | 109.0° | 109.5° |
| C4 | C5 | F1 | 111.3° | 109.5° |
| C4 | C5 | H6 | 107.9° | 109.5° |
| F | C5 | F1 | 108.7° | 109.4° |
| F | C5 | H6 | 109.0° | 109.5° |
| F1 | C5 | H6 | 110.9° | 109.5° |
| H4 | N1 | H5 | 120.0° | 120.0° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N2 | 176.6° | 179.9° |
| C | N | C1 | C2 | 174.4° | 180.0° |
| C | N | N2 | C4 | 175.1° | 179.8° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.1° |
| N | C | H | H1 | 120.0° | 120.0° |
| C | N | C1 | H3 | 5.6° | 0.1° |
| N | C1 | C2 | H3 | 180.0° | 179.9° |
| N | C1 | C2 | C3 | 175.9° | 179.9° |
| N | C1 | C2 | C4 | 1.8° | 0.2° |
| C1 | N | N2 | C4 | 1.6° | 0.2° |
| C1 | N | C | H2 | 176.4° | 90.1° |
| C1 | N | C | H | 56.4° | 150.0° |
| C1 | N | C | H1 | 63.6° | 30.0° |
| C1 | C2 | C3 | C4 | 176.5° | 179.9° |
| C1 | C2 | C3 | O | 76.2° | 180.0° |
| C1 | C2 | C3 | N1 | 91.6° | 0.1° |
| C1 | C2 | C4 | N2 | 0.8° | 0.3° |
| C2 | C1 | N | N2 | 2.2° | 0.1° |
| C1 | C2 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | O | N1 | 167.5° | 179.9° |
| C3 | C2 | C4 | N2 | 175.9° | 179.8° |
| C3 | C2 | C4 | C5 | 2.1° | 0.1° |
| C2 | C3 | N1 | H4 | 168.4° | 180.0° |
| C2 | C3 | N1 | H5 | 11.6° | 0.2° |
| C3 | C2 | C1 | H3 | 4.1° | 0.0° |
| O | C3 | C2 | C4 | 107.3° | 0.1° |
| O | C3 | N1 | H4 | 0.0° | 0.1° |
| O | C3 | N1 | H5 | 180.0° | 179.7° |
| N1 | C3 | C2 | C4 | 84.9° | 180.0° |
| C3 | N1 | H4 | H5 | 180.0° | 179.8° |
| C2 | C4 | N2 | C5 | 178.4° | 179.7° |
| C2 | C4 | N2 | N | 0.4° | 0.3° |
| C2 | C4 | C5 | F | 116.5° | 30.0° |
| C2 | C4 | C5 | F1 | 3.4° | 150.0° |
| C2 | C4 | C5 | H6 | 125.2° | 90.0° |
| C4 | C2 | C1 | H3 | 178.2° | 179.9° |
| N2 | C4 | C5 | F | 65.5° | 150.3° |
| N2 | C4 | C5 | F1 | 174.6° | 30.4° |
| N2 | C4 | C5 | H6 | 52.7° | 89.7° |
| N | N2 | C4 | C5 | 178.0° | 180.0° |
| N2 | N | C | H2 | 0.0° | 90.0° |
| N2 | N | C | H | 120.0° | 30.0° |
| N2 | N | C | H1 | 120.0° | 150.0° |
| N2 | N | C1 | H3 | 177.8° | 179.9° |
| C4 | C5 | F | F1 | 121.5° | 120.0° |
| C4 | C5 | F | H6 | 117.5° | 120.0° |
| C4 | C5 | F1 | H6 | 120.1° | 120.0° |
| F | C5 | F1 | H6 | 119.8° | 120.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
