UXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.46Å | |
| F | C10 | sing | 1.35Å | 1.28Å | |
| N | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.41Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 120.9° | 125.9° |
| C | C1 | C3 | 127.7° | 125.9° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| F | C10 | C9 | 119.6° | 120.1° |
| F | C10 | C5 | 117.9° | 120.1° |
| C1 | N | N1 | 106.2° | 108.2° |
| N | C1 | C3 | 111.1° | 108.2° |
| N | N1 | C2 | 111.2° | 107.9° |
| N | N1 | H1 | 124.4° | 126.0° |
| C1 | C3 | C4 | 125.3° | 126.1° |
| C1 | C3 | C2 | 104.3° | 107.9° |
| C9 | C10 | C5 | 122.4° | 119.9° |
| C10 | C9 | C8 | 117.7° | 120.1° |
| C10 | C9 | H11 | 121.2° | 119.9° |
| C10 | C5 | N2 | 121.7° | 120.1° |
| C10 | C5 | C6 | 117.2° | 119.9° |
| C9 | C8 | C7 | 121.4° | 120.2° |
| C9 | C8 | H6 | 119.3° | 120.0° |
| C8 | C9 | H11 | 121.2° | 120.0° |
| N1 | C2 | C3 | 107.1° | 107.7° |
| C2 | N1 | H1 | 124.4° | 126.0° |
| N1 | C2 | H10 | 126.4° | 126.1° |
| C5 | N2 | C4 | 119.6° | 120.0° |
| N2 | C5 | C6 | 121.0° | 120.0° |
| C5 | N2 | H12 | 106.9° | 120.0° |
| N2 | C4 | C3 | 111.3° | 109.5° |
| N2 | C4 | H2 | 109.0° | 109.5° |
| N2 | C4 | H3 | 109.0° | 109.4° |
| C4 | N2 | H12 | 106.9° | 120.0° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C5 | C6 | H4 | 119.5° | 120.1° |
| C4 | C3 | C2 | 130.3° | 126.0° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C3 | C4 | H3 | 109.0° | 109.4° |
| C3 | C2 | H10 | 126.5° | 126.2° |
| C8 | C7 | C6 | 120.2° | 120.1° |
| C8 | C7 | H5 | 119.9° | 119.9° |
| C7 | C8 | H6 | 119.3° | 119.9° |
| C7 | C6 | H4 | 119.5° | 120.0° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C3 | 174.6° | 180.0° |
| C | C1 | N | N1 | 173.3° | 180.0° |
| C | C1 | C3 | C4 | 2.5° | 0.1° |
| C | C1 | C3 | C2 | 173.3° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| F | C10 | C9 | C5 | 177.2° | 179.9° |
| F | C10 | C9 | C8 | 176.2° | 180.0° |
| F | C10 | C5 | N2 | 0.9° | 0.3° |
| F | C10 | C5 | C6 | 177.8° | 180.0° |
| F | C10 | C9 | H11 | 3.7° | 0.0° |
| C1 | N | N1 | C2 | 1.3° | 0.0° |
| N | C1 | C3 | C4 | 176.6° | 180.0° |
| N | C1 | C3 | C2 | 0.8° | 0.0° |
| C1 | N | N1 | H1 | 178.7° | 179.8° |
| N | C1 | C | H7 | 0.0° | 89.9° |
| N | C1 | C | H8 | 120.0° | 150.1° |
| N | C1 | C | H9 | 120.0° | 30.0° |
| N1 | N | C1 | C3 | 1.3° | 0.0° |
| N | N1 | C2 | H1 | 180.0° | 179.7° |
| N | N1 | C2 | C3 | 0.8° | 0.0° |
| N | N1 | C2 | H10 | 179.1° | 179.7° |
| C1 | C3 | C2 | N1 | 0.0° | 0.0° |
| C1 | C3 | C4 | N2 | 64.4° | 80.0° |
| C1 | C3 | C4 | C2 | 174.6° | 179.9° |
| C1 | C3 | C4 | H2 | 175.4° | 160.0° |
| C1 | C3 | C4 | H3 | 55.9° | 39.9° |
| C3 | C1 | C | H7 | 173.6° | 90.0° |
| C3 | C1 | C | H8 | 66.4° | 30.0° |
| C3 | C1 | C | H9 | 53.6° | 150.0° |
| C1 | C3 | C2 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | C10 | C5 | N2 | 178.1° | 179.8° |
| C9 | C10 | C5 | C6 | 0.5° | 0.1° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C10 | C9 | C8 | H6 | 179.0° | 180.0° |
| C5 | C10 | C9 | C8 | 1.0° | 0.1° |
| C10 | C5 | N2 | C6 | 178.6° | 179.7° |
| C10 | C5 | N2 | C4 | 160.3° | 179.7° |
| C10 | C5 | C6 | C7 | 2.0° | 0.1° |
| C10 | C5 | C6 | H4 | 178.0° | 180.0° |
| C5 | C10 | C9 | H11 | 179.0° | 180.0° |
| C10 | C5 | N2 | H12 | 78.3° | 0.3° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H5 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 175.5° | 180.0° |
| N1 | C2 | C3 | H10 | 180.0° | 179.7° |
| C5 | N2 | C4 | H12 | 121.4° | 180.0° |
| C5 | N2 | C4 | C3 | 75.4° | 180.0° |
| N2 | C5 | C6 | C7 | 176.6° | 179.8° |
| C5 | N2 | C4 | H2 | 44.9° | 60.0° |
| C5 | N2 | C4 | H3 | 164.3° | 60.0° |
| N2 | C5 | C6 | H4 | 3.3° | 0.3° |
| C4 | N2 | C5 | C6 | 21.2° | 0.0° |
| N2 | C4 | C3 | H2 | 120.3° | 120.0° |
| N2 | C4 | C3 | H3 | 120.3° | 119.9° |
| N2 | C4 | C3 | C2 | 110.3° | 100.1° |
| N2 | C4 | H2 | H3 | 119.2° | 120.0° |
| C5 | C6 | C7 | C8 | 2.1° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 177.9° | 180.0° |
| C6 | C5 | N2 | H12 | 100.3° | 180.0° |
| C3 | C4 | H2 | H3 | 119.2° | 120.0° |
| C4 | C3 | C2 | H10 | 4.6° | 0.3° |
| C3 | C4 | N2 | H12 | 163.2° | 0.0° |
| C3 | C2 | N1 | H1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H2 | 10.0° | 20.0° |
| C2 | C3 | C4 | H3 | 129.5° | 140.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 178.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.0° | 180.0° |
| C6 | C7 | C8 | H6 | 179.5° | 180.0° |
| H1 | N1 | C2 | H10 | 0.9° | 0.0° |
| H2 | C4 | N2 | H12 | 76.5° | 120.0° |
| H3 | C4 | N2 | H12 | 42.9° | 120.0° |
| H4 | C6 | C7 | H5 | 2.0° | 0.1° |
| H5 | C7 | C8 | H6 | 0.5° | 0.0° |
| H6 | C8 | C9 | H11 | 1.0° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
