LR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C5 | sing | 1.40Å | 1.32Å | |
| C5 | F | sing | 1.40Å | 1.32Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | F1 | sing | 1.40Å | 1.32Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C5 | F | 106.3° | 109.4° |
| F2 | C5 | C4 | 112.2° | 109.5° |
| F2 | C5 | F1 | 106.0° | 109.4° |
| F | C5 | C4 | 112.9° | 109.5° |
| F | C5 | F1 | 106.7° | 109.5° |
| C4 | C5 | F1 | 112.2° | 109.5° |
| C5 | C4 | C3 | 121.2° | 119.9° |
| C5 | C4 | C6 | 120.2° | 119.8° |
| C3 | C4 | C6 | 118.6° | 120.3° |
| C4 | C3 | C2 | 120.6° | 120.2° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C4 | C6 | C7 | 120.9° | 120.1° |
| C4 | C6 | H2 | 119.6° | 119.9° |
| C3 | C2 | C1 | 120.6° | 119.9° |
| C3 | C2 | H1 | 119.7° | 120.1° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C6 | C7 | C1 | 120.7° | 119.9° |
| C7 | C6 | H2 | 119.6° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.1° |
| C2 | C1 | C7 | 118.7° | 119.7° |
| C2 | C1 | C | 123.4° | 120.2° |
| C1 | C2 | H1 | 119.7° | 120.1° |
| C7 | C1 | C | 117.9° | 120.1° |
| C1 | C7 | H6 | 119.7° | 120.0° |
| C1 | C | N | 118.0° | 120.0° |
| C1 | C | O | 119.1° | 120.0° |
| N | C | O | 122.9° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| H4 | N | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C5 | F | C4 | 123.5° | 120.0° |
| F2 | C5 | F | F1 | 112.8° | 120.0° |
| F2 | C5 | C4 | F1 | 119.2° | 120.0° |
| F2 | C5 | C4 | C3 | 110.9° | 30.0° |
| F2 | C5 | C4 | C6 | 69.5° | 149.8° |
| F | C5 | C4 | F1 | 120.7° | 120.1° |
| F | C5 | C4 | C3 | 9.3° | 89.9° |
| F | C5 | C4 | C6 | 170.4° | 90.2° |
| C5 | C4 | C3 | C6 | 179.7° | 179.8° |
| C5 | C4 | C3 | C2 | 179.3° | 180.0° |
| C5 | C4 | C6 | C7 | 179.3° | 180.0° |
| C5 | C4 | C6 | H2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 0.7° | 0.1° |
| F1 | C5 | C4 | C3 | 130.0° | 150.0° |
| F1 | C5 | C4 | C6 | 49.7° | 29.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C6 | C7 | 0.3° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.7° | 179.9° |
| C3 | C4 | C6 | H2 | 179.7° | 179.8° |
| C6 | C4 | C3 | C2 | 0.4° | 0.2° |
| C4 | C6 | C7 | H2 | 180.0° | 180.0° |
| C4 | C6 | C7 | C1 | 0.1° | 0.0° |
| C6 | C4 | C3 | H3 | 179.6° | 179.7° |
| C4 | C6 | C7 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 0.0° | 0.2° |
| C3 | C2 | C1 | C | 179.3° | 180.0° |
| C6 | C7 | C1 | C2 | 0.1° | 0.2° |
| C6 | C7 | C1 | H6 | 180.0° | 180.0° |
| C6 | C7 | C1 | C | 179.3° | 180.0° |
| C2 | C1 | C7 | C | 179.3° | 179.8° |
| C2 | C1 | C | N | 5.1° | 180.0° |
| C2 | C1 | C | O | 175.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C7 | H6 | 180.0° | 179.8° |
| C7 | C1 | C | N | 175.6° | 0.2° |
| C7 | C1 | C | O | 3.8° | 179.7° |
| C7 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C7 | C6 | H2 | 179.9° | 180.0° |
| C1 | C | N | O | 179.3° | 179.9° |
| C | C1 | C2 | H1 | 0.7° | 0.1° |
| C1 | C | N | H4 | 179.3° | 0.1° |
| C1 | C | N | H5 | 0.7° | 180.0° |
| C | C1 | C7 | H6 | 0.7° | 0.0° |
| C | N | H4 | H5 | 180.0° | 179.9° |
| O | C | N | H4 | 0.0° | 180.0° |
| O | C | N | H5 | 180.0° | 0.1° |
| H1 | C2 | C3 | H3 | 0.3° | 0.0° |
| H2 | C6 | C7 | H6 | 0.1° | 0.1° |
