LFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C12 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.70Å | |
| C3 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| C4 | O1 | doub | 1.22Å | 1.24Å | |
| N3 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.36Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | N2 | 120.1° | 125.8° |
| C1 | N1 | C12 | 129.3° | 125.7° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.4° |
| N1 | C1 | H9 | 109.4° | 109.5° |
| N1 | N2 | C2 | 106.8° | 109.0° |
| N2 | N1 | C12 | 110.6° | 108.5° |
| N2 | C2 | C3 | 111.4° | 108.1° |
| N2 | C2 | H11 | 124.3° | 126.0° |
| N1 | C12 | C3 | 106.8° | 107.4° |
| N1 | C12 | CL1 | 123.5° | 126.3° |
| C2 | C3 | C12 | 104.4° | 107.1° |
| C2 | C3 | C4 | 128.2° | 126.4° |
| C3 | C2 | H11 | 124.3° | 126.0° |
| C3 | C12 | CL1 | 129.7° | 126.3° |
| C12 | C3 | C4 | 127.4° | 126.4° |
| C3 | C4 | N3 | 116.9° | 120.0° |
| C3 | C4 | O1 | 120.7° | 120.0° |
| N3 | C4 | O1 | 122.4° | 120.0° |
| C4 | N3 | C5 | 122.5° | 120.0° |
| C4 | N3 | H1 | 118.8° | 120.0° |
| N3 | C5 | C6 | 113.6° | 109.5° |
| C5 | N3 | H1 | 118.7° | 120.0° |
| N3 | C5 | H2 | 108.4° | 109.5° |
| N3 | C5 | H3 | 108.4° | 109.5° |
| C5 | C6 | C11 | 120.6° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | H2 | 108.5° | 109.5° |
| C6 | C5 | H3 | 108.4° | 109.4° |
| C11 | C6 | C7 | 118.4° | 120.1° |
| C6 | C11 | C10 | 121.0° | 120.0° |
| C6 | C11 | H10 | 119.5° | 120.1° |
| C6 | C7 | C8 | 121.3° | 120.0° |
| C6 | C7 | H4 | 119.3° | 120.0° |
| C11 | C10 | C9 | 118.4° | 120.0° |
| C11 | C10 | H6 | 120.8° | 120.0° |
| C10 | C11 | H10 | 119.5° | 119.9° |
| C7 | C8 | C9 | 118.2° | 120.0° |
| C8 | C7 | H4 | 119.4° | 120.0° |
| C7 | C8 | H5 | 120.9° | 120.0° |
| C10 | C9 | C8 | 122.7° | 120.0° |
| C10 | C9 | F1 | 118.6° | 120.0° |
| C9 | C10 | H6 | 120.8° | 120.0° |
| C8 | C9 | F1 | 118.7° | 120.0° |
| C9 | C8 | H5 | 120.9° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | N2 | C12 | 179.5° | 179.8° |
| C1 | N1 | N2 | C2 | 179.9° | 179.8° |
| C1 | N1 | C12 | C3 | 179.7° | 179.9° |
| C1 | N1 | C12 | CL1 | 0.2° | 0.0° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| N1 | N2 | C2 | C3 | 0.1° | 0.4° |
| N2 | N1 | C12 | C3 | 0.9° | 0.3° |
| N2 | N1 | C12 | CL1 | 179.3° | 179.8° |
| N2 | N1 | C1 | H7 | 0.0° | 90.2° |
| N2 | N1 | C1 | H8 | 120.0° | 29.8° |
| N2 | N1 | C1 | H9 | 120.0° | 149.7° |
| N1 | N2 | C2 | H11 | 179.9° | 179.8° |
| C2 | N2 | N1 | C12 | 0.6° | 0.4° |
| N2 | C2 | C3 | H11 | 180.0° | 179.7° |
| N2 | C2 | C3 | C12 | 0.4° | 0.2° |
| N2 | C2 | C3 | C4 | 178.3° | 179.8° |
| N1 | C12 | C3 | C2 | 0.7° | 0.0° |
| N1 | C12 | C3 | CL1 | 179.8° | 179.9° |
| N1 | C12 | C3 | C4 | 178.7° | 180.0° |
| C12 | N1 | C1 | H7 | 179.4° | 90.0° |
| C12 | N1 | C1 | H8 | 60.6° | 150.0° |
| C12 | N1 | C1 | H9 | 59.4° | 30.0° |
| C2 | C3 | C12 | C4 | 178.0° | 180.0° |
| C2 | C3 | C12 | CL1 | 179.4° | 179.9° |
| C2 | C3 | C4 | N3 | 5.1° | 0.0° |
| C2 | C3 | C4 | O1 | 174.7° | 180.0° |
| C12 | C3 | C4 | N3 | 177.4° | 179.9° |
| C12 | C3 | C4 | O1 | 2.8° | 0.0° |
| C12 | C3 | C2 | H11 | 179.6° | 180.0° |
| CL1 | C12 | C3 | C4 | 1.4° | 0.1° |
| C3 | C4 | N3 | O1 | 179.9° | 180.0° |
| C3 | C4 | N3 | C5 | 167.5° | 180.0° |
| C3 | C4 | N3 | H1 | 12.4° | 0.0° |
| C4 | C3 | C2 | H11 | 1.7° | 0.0° |
| C4 | N3 | C5 | H1 | 180.0° | 180.0° |
| C4 | N3 | C5 | C6 | 50.1° | 180.0° |
| C4 | N3 | C5 | H2 | 170.8° | 60.0° |
| C4 | N3 | C5 | H3 | 70.5° | 60.0° |
| O1 | C4 | N3 | C5 | 12.6° | 0.0° |
| O1 | C4 | N3 | H1 | 167.4° | 180.0° |
| N3 | C5 | C6 | H2 | 120.6° | 120.1° |
| N3 | C5 | C6 | H3 | 120.6° | 120.0° |
| N3 | C5 | C6 | C11 | 105.5° | 90.0° |
| N3 | C5 | C6 | C7 | 75.5° | 89.7° |
| N3 | C5 | H2 | H3 | 118.1° | 120.0° |
| C5 | C6 | C11 | C7 | 179.0° | 179.7° |
| C5 | C6 | C11 | C10 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C5 | N3 | H1 | 129.9° | 0.0° |
| C6 | C5 | H2 | H3 | 118.2° | 119.9° |
| C5 | C6 | C7 | H4 | 0.1° | 0.0° |
| C5 | C6 | C11 | H10 | 0.5° | 0.0° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C6 | C7 | C8 | 1.1° | 0.3° |
| C6 | C11 | C10 | C9 | 1.5° | 0.1° |
| C11 | C6 | C5 | H2 | 134.0° | 30.1° |
| C11 | C6 | C5 | H3 | 15.1° | 150.0° |
| C11 | C6 | C7 | H4 | 178.9° | 179.7° |
| C6 | C11 | C10 | H6 | 178.4° | 179.7° |
| C7 | C6 | C11 | C10 | 1.4° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C6 | C5 | H2 | 45.1° | 150.2° |
| C7 | C6 | C5 | H3 | 163.9° | 30.3° |
| C6 | C7 | C8 | H5 | 179.2° | 180.0° |
| C7 | C6 | C11 | H10 | 178.5° | 179.7° |
| C11 | C10 | C9 | H6 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 1.3° | 0.3° |
| C11 | C10 | C9 | F1 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.3° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | F1 | 179.6° | 180.0° |
| C10 | C9 | C8 | F1 | 179.5° | 179.7° |
| C10 | C9 | C8 | H5 | 179.1° | 179.7° |
| C9 | C10 | C11 | H10 | 178.4° | 180.0° |
| C9 | C8 | C7 | H4 | 179.2° | 180.0° |
| C8 | C9 | C10 | H6 | 178.7° | 180.0° |
| F1 | C9 | C8 | H5 | 0.4° | 0.0° |
| F1 | C9 | C10 | H6 | 0.8° | 0.3° |
| H1 | N3 | C5 | H2 | 9.2° | 120.0° |
| H1 | N3 | C5 | H3 | 109.5° | 120.0° |
| H4 | C7 | C8 | H5 | 0.8° | 0.0° |
| H6 | C10 | C11 | H10 | 1.6° | 0.3° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
