LEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.33Å | |
| C1 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| N3 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | F3 | sing | 1.35Å | 1.36Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 106.1° | 109.5° |
| F1 | C1 | N1 | 110.3° | 109.5° |
| F1 | C1 | H5 | 110.4° | 109.5° |
| F2 | C1 | N1 | 111.2° | 109.5° |
| F2 | C1 | H5 | 110.3° | 109.4° |
| C1 | N1 | C2 | 129.0° | 124.9° |
| C1 | N1 | N2 | 120.2° | 124.9° |
| N1 | C1 | H5 | 108.6° | 109.5° |
| C2 | N1 | N2 | 110.8° | 110.2° |
| N1 | C2 | C3 | 107.0° | 107.2° |
| N1 | C2 | H8 | 126.5° | 126.3° |
| N1 | N2 | C4 | 106.2° | 110.1° |
| C2 | C3 | C4 | 106.6° | 105.5° |
| C3 | C2 | H8 | 126.5° | 126.4° |
| C2 | C3 | H9 | 126.7° | 127.3° |
| N2 | C4 | C3 | 109.4° | 106.9° |
| N2 | C4 | C5 | 121.9° | 126.5° |
| C3 | C4 | C5 | 128.6° | 126.6° |
| C4 | C3 | H9 | 126.7° | 127.2° |
| C4 | C5 | N3 | 116.7° | 120.0° |
| C4 | C5 | O1 | 120.5° | 120.0° |
| N3 | C5 | O1 | 122.8° | 120.0° |
| C5 | N3 | C6 | 122.1° | 120.0° |
| C5 | N3 | H1 | 118.9° | 120.0° |
| N3 | C6 | C7 | 113.0° | 109.5° |
| C6 | N3 | H1 | 119.0° | 120.0° |
| N3 | C6 | H2 | 108.6° | 109.5° |
| N3 | C6 | H3 | 108.6° | 109.4° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C6 | C7 | C12 | 120.6° | 120.0° |
| C7 | C6 | H2 | 108.6° | 109.5° |
| C7 | C6 | H3 | 108.6° | 109.4° |
| C8 | C7 | C12 | 118.2° | 120.1° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | H4 | 119.5° | 120.0° |
| C7 | C12 | C11 | 121.6° | 120.0° |
| C7 | C12 | H7 | 119.2° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.0° |
| C9 | C8 | H4 | 119.5° | 120.0° |
| C8 | C9 | H10 | 120.8° | 120.0° |
| C12 | C11 | C10 | 118.1° | 120.0° |
| C12 | C11 | H6 | 120.9° | 120.0° |
| C11 | C12 | H7 | 119.2° | 120.0° |
| C9 | C10 | C11 | 122.7° | 119.9° |
| C9 | C10 | F3 | 119.1° | 120.1° |
| C10 | C9 | H10 | 120.8° | 120.0° |
| C11 | C10 | F3 | 118.2° | 120.0° |
| C10 | C11 | H6 | 121.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | N1 | 119.9° | 120.0° |
| F1 | C1 | F2 | H5 | 119.6° | 120.1° |
| F1 | C1 | N1 | H5 | 121.0° | 120.1° |
| F1 | C1 | N1 | C2 | 131.1° | 30.0° |
| F1 | C1 | N1 | N2 | 49.6° | 150.3° |
| F2 | C1 | N1 | H5 | 121.5° | 119.9° |
| F2 | C1 | N1 | C2 | 111.5° | 150.0° |
| F2 | C1 | N1 | N2 | 67.8° | 30.3° |
| C1 | N1 | C2 | N2 | 179.3° | 179.7° |
| C1 | N1 | C2 | C3 | 179.3° | 179.7° |
| C1 | N1 | N2 | C4 | 179.1° | 179.7° |
| C1 | N1 | C2 | H8 | 0.7° | 0.3° |
| N1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | N1 | N2 | C4 | 0.3° | 0.1° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C1 | H5 | 10.1° | 90.0° |
| N1 | C2 | C3 | H9 | 179.7° | 179.9° |
| N2 | N1 | C2 | C3 | 0.0° | 0.0° |
| N1 | N2 | C4 | C3 | 0.5° | 0.1° |
| N1 | N2 | C4 | C5 | 178.1° | 180.0° |
| N2 | N1 | C1 | H5 | 170.7° | 89.6° |
| N2 | N1 | C2 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | N2 | 0.5° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.9° | 180.0° |
| N2 | C4 | C3 | C5 | 177.5° | 180.0° |
| N2 | C4 | C5 | N3 | 18.6° | 0.0° |
| N2 | C4 | C5 | O1 | 158.9° | 180.0° |
| N2 | C4 | C3 | H9 | 179.5° | 179.9° |
| C3 | C4 | C5 | N3 | 164.3° | 180.0° |
| C3 | C4 | C5 | O1 | 18.3° | 0.0° |
| C4 | C3 | C2 | H8 | 179.7° | 180.0° |
| C4 | C5 | N3 | O1 | 177.4° | 180.0° |
| C4 | C5 | N3 | C6 | 175.9° | 180.0° |
| C4 | C5 | N3 | H1 | 4.1° | 0.0° |
| C5 | C4 | C3 | H9 | 2.1° | 0.1° |
| C5 | N3 | C6 | H1 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 64.1° | 180.0° |
| C5 | N3 | C6 | H2 | 175.4° | 59.9° |
| C5 | N3 | C6 | H3 | 56.5° | 60.0° |
| O1 | C5 | N3 | C6 | 1.5° | 0.1° |
| O1 | C5 | N3 | H1 | 178.6° | 180.0° |
| N3 | C6 | C7 | H2 | 120.5° | 120.1° |
| N3 | C6 | C7 | H3 | 120.5° | 120.0° |
| N3 | C6 | C7 | C8 | 118.0° | 90.0° |
| N3 | C6 | C7 | C12 | 62.2° | 90.2° |
| N3 | C6 | H2 | H3 | 118.4° | 120.0° |
| C6 | C7 | C8 | C12 | 179.8° | 179.8° |
| C6 | C7 | C8 | C9 | 179.7° | 179.9° |
| C6 | C7 | C12 | C11 | 179.8° | 180.0° |
| C7 | C6 | N3 | H1 | 115.9° | 0.0° |
| C7 | C6 | H2 | H3 | 118.4° | 120.0° |
| C6 | C7 | C8 | H4 | 0.3° | 0.0° |
| C6 | C7 | C12 | H7 | 0.2° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.4° | 0.2° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C6 | H2 | 121.5° | 30.1° |
| C8 | C7 | C6 | H3 | 2.5° | 150.0° |
| C8 | C7 | C12 | H7 | 179.6° | 179.8° |
| C7 | C8 | C9 | H10 | 179.4° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C7 | C12 | C11 | H7 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C7 | C6 | H2 | 58.3° | 149.7° |
| C12 | C7 | C6 | H3 | 177.3° | 29.7° |
| C12 | C7 | C8 | H4 | 179.5° | 179.8° |
| C7 | C12 | C11 | H6 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C8 | C9 | C10 | F3 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.7° | 0.4° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | F3 | 179.7° | 180.0° |
| C9 | C10 | C11 | F3 | 179.1° | 179.6° |
| C10 | C9 | C8 | H4 | 179.4° | 180.0° |
| C9 | C10 | C11 | H6 | 179.3° | 179.7° |
| C10 | C11 | C12 | H7 | 179.5° | 179.9° |
| C11 | C10 | C9 | H10 | 179.3° | 179.7° |
| F3 | C10 | C11 | H6 | 0.3° | 0.1° |
| F3 | C10 | C9 | H10 | 0.2° | 0.1° |
| H1 | N3 | C6 | H2 | 4.6° | 120.0° |
| H1 | N3 | C6 | H3 | 123.5° | 120.0° |
| H4 | C8 | C9 | H10 | 0.6° | 0.1° |
| H6 | C11 | C12 | H7 | 0.5° | 0.0° |
| H8 | C2 | C3 | H9 | 0.3° | 0.0° |
