LE9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.87Å | |
| N3 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| F2 | C4 | sing | 1.40Å | 1.33Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | F3 | sing | 1.40Å | 1.33Å | |
| C4 | F1 | sing | 1.40Å | 1.34Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 130.3° | 126.1° |
| BR1 | C1 | C3 | 123.5° | 126.1° |
| N3 | C2 | C1 | 128.6° | 125.9° |
| N3 | C2 | N1 | 121.5° | 126.0° |
| C2 | N3 | H2 | 109.5° | 120.1° |
| C2 | N3 | H3 | 109.4° | 119.9° |
| C1 | C2 | N1 | 109.9° | 108.0° |
| C2 | C1 | C3 | 106.2° | 107.9° |
| C2 | N1 | N2 | 105.7° | 108.2° |
| C1 | C3 | N2 | 106.4° | 107.9° |
| C1 | C3 | C4 | 130.7° | 126.1° |
| N1 | N2 | C3 | 111.7° | 108.0° |
| N1 | N2 | H1 | 124.1° | 126.0° |
| F2 | C4 | C3 | 112.5° | 109.5° |
| F2 | C4 | F3 | 106.0° | 109.4° |
| F2 | C4 | F1 | 106.7° | 109.5° |
| N2 | C3 | C4 | 122.8° | 126.0° |
| C3 | N2 | H1 | 124.2° | 126.0° |
| C3 | C4 | F3 | 111.9° | 109.5° |
| C3 | C4 | F1 | 111.8° | 109.5° |
| F3 | C4 | F1 | 107.5° | 109.4° |
| H2 | N3 | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | N3 | 0.2° | 0.3° |
| BR1 | C1 | C2 | C3 | 179.6° | 179.8° |
| BR1 | C1 | C2 | N1 | 179.7° | 179.7° |
| BR1 | C1 | C3 | N2 | 179.6° | 179.7° |
| BR1 | C1 | C3 | C4 | 0.8° | 0.3° |
| N3 | C2 | C1 | N1 | 179.9° | 180.0° |
| N3 | C2 | C1 | C3 | 179.8° | 180.0° |
| N3 | C2 | N1 | N2 | 179.7° | 180.0° |
| C2 | N3 | H2 | H3 | 120.0° | 179.9° |
| C1 | C2 | N1 | N2 | 0.2° | 0.0° |
| C2 | C1 | C3 | N2 | 0.1° | 0.0° |
| C2 | C1 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | N3 | H2 | 179.9° | 0.0° |
| C1 | C2 | N3 | H3 | 60.1° | 179.9° |
| N1 | C2 | C1 | C3 | 0.1° | 0.0° |
| C2 | N1 | N2 | C3 | 0.2° | 0.0° |
| N1 | C2 | N3 | H2 | 0.0° | 180.0° |
| N1 | C2 | N3 | H3 | 120.0° | 0.1° |
| C2 | N1 | N2 | H1 | 179.7° | 180.0° |
| C1 | C3 | N2 | N1 | 0.2° | 0.0° |
| C1 | C3 | C4 | F2 | 39.8° | 60.0° |
| C1 | C3 | N2 | C4 | 179.7° | 180.0° |
| C1 | C3 | C4 | F3 | 79.4° | 180.0° |
| C1 | C3 | C4 | F1 | 159.9° | 60.0° |
| C1 | C3 | N2 | H1 | 179.8° | 180.0° |
| N1 | N2 | C3 | H1 | 180.0° | 180.0° |
| N1 | N2 | C3 | C4 | 179.5° | 180.0° |
| F2 | C4 | C3 | N2 | 139.8° | 120.0° |
| F2 | C4 | C3 | F3 | 119.2° | 120.0° |
| F2 | C4 | C3 | F1 | 120.1° | 120.0° |
| F2 | C4 | F3 | F1 | 113.8° | 120.0° |
| N2 | C3 | C4 | F3 | 101.0° | 0.0° |
| N2 | C3 | C4 | F1 | 19.7° | 120.0° |
| C3 | C4 | F3 | F1 | 123.2° | 120.0° |
| C4 | C3 | N2 | H1 | 0.5° | 0.0° |
