FXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C8 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C12 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C16 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C13 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | O17 | doub | 1.22Å | 1.23Å | |
| C7 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C14 | sing | 1.46Å | 1.45Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C14 | C9 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C9 | S19 | sing | 1.81Å | 1.79Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| S19 | H19 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C10 | C6 | 119.6° | 119.8° |
| F18 | C10 | C11 | 118.6° | 119.7° |
| C6 | C10 | C11 | 121.8° | 120.5° |
| C10 | C6 | C16 | 116.1° | 119.8° |
| C10 | C6 | H6 | 122.3° | 120.1° |
| C10 | C11 | C8 | 121.3° | 120.6° |
| C10 | C11 | H11 | 119.7° | 119.7° |
| C16 | C6 | H6 | 121.5° | 120.1° |
| C6 | C16 | C12 | 121.9° | 119.7° |
| C6 | C16 | C5 | 131.6° | 133.4° |
| C8 | C11 | H11 | 119.0° | 119.7° |
| C11 | C8 | C12 | 116.4° | 119.9° |
| C11 | C8 | H8 | 121.9° | 120.0° |
| C12 | C8 | H8 | 121.7° | 120.1° |
| C8 | C12 | N1 | 127.7° | 133.2° |
| C8 | C12 | C16 | 122.4° | 119.4° |
| N1 | C12 | C16 | 109.9° | 107.4° |
| C12 | N1 | C13 | 106.3° | 108.8° |
| C12 | N1 | HN1 | 126.8° | 125.6° |
| C12 | C16 | C5 | 106.5° | 106.9° |
| C13 | N1 | HN1 | 126.8° | 125.6° |
| N1 | C13 | C5 | 108.4° | 109.2° |
| N1 | C13 | C7 | 121.9° | 125.5° |
| C16 | C5 | C13 | 108.8° | 107.7° |
| C16 | C5 | H5 | 125.6° | 126.1° |
| C13 | C5 | H5 | 125.5° | 126.1° |
| C5 | C13 | C7 | 129.7° | 125.4° |
| C13 | C7 | O17 | 118.6° | 120.0° |
| C13 | C7 | N3 | 120.5° | 120.0° |
| O17 | C7 | N3 | 120.9° | 120.0° |
| C7 | N3 | C14 | 118.7° | 120.1° |
| C7 | N3 | HN3 | 116.8° | 119.9° |
| C14 | N3 | HN3 | 124.5° | 120.0° |
| N3 | C14 | C9 | 108.5° | 109.5° |
| N3 | C14 | H141 | 112.5° | 109.5° |
| N3 | C14 | H142 | 112.6° | 109.4° |
| C9 | C14 | H141 | 112.6° | 109.5° |
| C9 | C14 | H142 | 112.5° | 109.5° |
| C14 | C9 | S19 | 106.1° | 109.5° |
| C14 | C9 | H91 | 113.5° | 109.5° |
| C14 | C9 | H92 | 113.5° | 109.4° |
| H141 | C14 | H142 | 97.9° | 109.5° |
| S19 | C9 | H91 | 113.4° | 109.5° |
| S19 | C9 | H92 | 113.5° | 109.5° |
| C9 | S19 | H19 | 106.1° | 100.0° |
| H91 | C9 | H92 | 97.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C10 | C6 | C11 | 180.0° | 179.8° |
| F18 | C10 | C6 | C16 | 179.4° | 179.8° |
| F18 | C10 | C6 | H6 | 0.6° | 0.2° |
| F18 | C10 | C11 | C8 | 179.6° | 180.0° |
| F18 | C10 | C11 | H11 | 0.3° | 0.0° |
| C10 | C6 | C16 | H6 | 180.0° | 179.9° |
| C6 | C10 | C11 | C8 | 0.4° | 0.3° |
| C6 | C10 | C11 | H11 | 179.6° | 179.8° |
| C10 | C6 | C16 | C12 | 0.4° | 0.4° |
| C10 | C6 | C16 | C5 | 179.2° | 179.8° |
| C11 | C10 | C6 | C16 | 0.6° | 0.5° |
| C11 | C10 | C6 | H6 | 179.4° | 179.6° |
| C10 | C11 | C8 | H11 | 180.0° | 180.0° |
| C10 | C11 | C8 | C12 | 0.1° | 0.0° |
| C10 | C11 | C8 | H8 | 179.9° | 180.0° |
| C6 | C16 | C12 | C8 | 0.1° | 0.2° |
| C6 | C16 | C12 | N1 | 179.3° | 179.8° |
| C6 | C16 | C12 | C5 | 179.7° | 179.8° |
| C6 | C16 | C5 | C13 | 179.4° | 179.8° |
| C6 | C16 | C5 | H5 | 0.6° | 0.3° |
| H6 | C6 | C16 | C12 | 179.6° | 179.6° |
| H6 | C6 | C16 | C5 | 0.8° | 0.1° |
| C11 | C8 | C12 | H8 | 180.0° | 180.0° |
| C11 | C8 | C12 | N1 | 179.0° | 180.0° |
| C11 | C8 | C12 | C16 | 0.3° | 0.0° |
| H11 | C11 | C8 | C12 | 179.9° | 180.0° |
| H11 | C11 | C8 | H8 | 0.1° | 0.0° |
| C8 | C12 | N1 | C16 | 179.4° | 180.0° |
| C8 | C12 | N1 | C13 | 179.7° | 180.0° |
| C8 | C12 | N1 | HN1 | 0.4° | 0.1° |
| C8 | C12 | C16 | C5 | 179.7° | 180.0° |
| H8 | C8 | C12 | N1 | 1.0° | 0.0° |
| H8 | C8 | C12 | C16 | 179.6° | 180.0° |
| C12 | N1 | C13 | HN1 | 180.0° | 179.9° |
| N1 | C12 | C16 | C5 | 0.3° | 0.0° |
| C12 | N1 | C13 | C5 | 0.2° | 0.0° |
| C12 | N1 | C13 | C7 | 180.0° | 180.0° |
| C16 | C12 | N1 | C13 | 0.3° | 0.0° |
| C16 | C12 | N1 | HN1 | 179.7° | 179.9° |
| C12 | C16 | C5 | C13 | 0.2° | 0.0° |
| C12 | C16 | C5 | H5 | 179.8° | 179.9° |
| N1 | C13 | C5 | C16 | 0.0° | 0.0° |
| N1 | C13 | C5 | C7 | 179.9° | 180.0° |
| N1 | C13 | C5 | H5 | 180.0° | 179.9° |
| N1 | C13 | C7 | O17 | 1.2° | 180.0° |
| N1 | C13 | C7 | N3 | 178.3° | 0.0° |
| HN1 | N1 | C13 | C5 | 179.9° | 179.9° |
| HN1 | N1 | C13 | C7 | 0.0° | 0.1° |
| C16 | C5 | C13 | H5 | 180.0° | 179.9° |
| C16 | C5 | C13 | C7 | 179.8° | 180.0° |
| C5 | C13 | C7 | O17 | 178.7° | 0.0° |
| C5 | C13 | C7 | N3 | 1.8° | 180.0° |
| H5 | C5 | C13 | C7 | 0.2° | 0.1° |
| C13 | C7 | O17 | N3 | 179.5° | 180.0° |
| C13 | C7 | N3 | C14 | 149.1° | 180.0° |
| C13 | C7 | N3 | HN3 | 30.9° | 0.0° |
| O17 | C7 | N3 | C14 | 30.4° | 0.0° |
| O17 | C7 | N3 | HN3 | 149.6° | 180.0° |
| C7 | N3 | C14 | HN3 | 180.0° | 180.0° |
| C7 | N3 | C14 | C9 | 35.0° | 180.0° |
| C7 | N3 | C14 | H141 | 160.3° | 60.0° |
| C7 | N3 | C14 | H142 | 90.3° | 60.0° |
| N3 | C14 | C9 | H141 | 125.2° | 120.0° |
| N3 | C14 | C9 | H142 | 125.3° | 120.0° |
| N3 | C14 | H141 | H142 | 118.5° | 119.9° |
| N3 | C14 | C9 | S19 | 160.7° | 180.0° |
| N3 | C14 | C9 | H91 | 74.0° | 60.0° |
| N3 | C14 | C9 | H92 | 35.4° | 60.0° |
| HN3 | N3 | C14 | C9 | 145.0° | 0.0° |
| HN3 | N3 | C14 | H141 | 19.7° | 120.0° |
| HN3 | N3 | C14 | H142 | 89.8° | 120.0° |
| C9 | C14 | H141 | H142 | 118.5° | 120.0° |
| C14 | C9 | S19 | H91 | 125.3° | 120.0° |
| C14 | C9 | S19 | H92 | 125.3° | 120.0° |
| C14 | C9 | H91 | H92 | 119.4° | 120.0° |
| C14 | C9 | S19 | H19 | 180.0° | 180.0° |
| H141 | C14 | C9 | S19 | 35.5° | 60.0° |
| H141 | C14 | C9 | H91 | 160.7° | 180.0° |
| H141 | C14 | C9 | H92 | 89.8° | 60.0° |
| H142 | C14 | C9 | S19 | 74.0° | 60.0° |
| H142 | C14 | C9 | H91 | 51.2° | 60.0° |
| H142 | C14 | C9 | H92 | 160.7° | 180.0° |
| S19 | C9 | H91 | H92 | 119.4° | 120.0° |
| H91 | C9 | S19 | H19 | 54.7° | 60.0° |
| H92 | C9 | S19 | H19 | 54.7° | 60.0° |
