JF5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| N05 | C04 | sing | 1.34Å | 1.33Å | Aromatic |
| N05 | N06 | sing | 1.40Å | 1.36Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.53Å | |
| N06 | C07 | doub | 1.30Å | 1.36Å | Aromatic |
| C02 | O08 | sing | 1.35Å | 1.42Å | |
| O08 | C09 | sing | 1.45Å | 1.44Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.1° | 120.0° |
| O01 | C02 | O08 | 120.5° | 120.0° |
| C04 | N05 | N06 | 110.7° | 108.5° |
| N05 | C04 | C03 | 107.2° | 107.4° |
| N05 | C04 | H3 | 126.4° | 126.3° |
| C04 | N05 | H4 | 124.7° | 125.7° |
| N05 | N06 | C07 | 107.1° | 109.0° |
| N06 | N05 | H4 | 124.7° | 125.8° |
| C04 | C03 | C07 | 107.5° | 107.1° |
| C04 | C03 | C02 | 125.5° | 126.5° |
| C03 | C04 | H3 | 126.4° | 126.3° |
| C07 | C03 | C02 | 127.0° | 126.4° |
| C03 | C07 | N06 | 107.5° | 108.0° |
| C03 | C07 | H5 | 126.3° | 126.0° |
| C03 | C02 | O08 | 118.4° | 120.0° |
| N06 | C07 | H5 | 126.2° | 126.0° |
| C02 | O08 | C09 | 114.8° | 117.0° |
| O08 | C09 | C10 | 109.5° | 109.4° |
| O08 | C09 | H6 | 109.5° | 109.5° |
| O08 | C09 | H7 | 109.5° | 109.4° |
| C09 | C10 | C11 | 119.7° | 120.0° |
| C09 | C10 | C15 | 120.1° | 120.0° |
| C10 | C09 | H6 | 109.5° | 109.5° |
| C10 | C09 | H7 | 109.5° | 109.5° |
| C11 | C10 | C15 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| C10 | C15 | C14 | 120.3° | 120.0° |
| C10 | C15 | H2 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | H8 | 120.3° | 120.0° |
| C11 | C12 | H9 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C14 | C15 | H2 | 119.8° | 120.0° |
| C15 | C14 | H10 | 120.3° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H1 | 119.9° | 120.0° |
| C13 | C12 | H9 | 119.7° | 120.0° |
| C14 | C13 | H1 | 119.9° | 120.0° |
| C13 | C14 | H10 | 120.3° | 120.0° |
| H6 | C09 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 173.1° | 0.2° |
| O01 | C02 | C03 | C07 | 7.5° | 180.0° |
| O01 | C02 | C03 | O08 | 178.9° | 180.0° |
| O01 | C02 | O08 | C09 | 1.8° | 0.0° |
| C04 | N05 | N06 | H4 | 180.0° | 180.0° |
| N05 | C04 | C03 | H3 | 180.0° | 180.0° |
| N05 | C04 | C03 | C07 | 0.2° | 0.0° |
| N05 | C04 | C03 | C02 | 179.7° | 179.8° |
| C04 | N05 | N06 | C07 | 1.3° | 0.0° |
| N06 | N05 | C04 | C03 | 0.9° | 0.0° |
| N05 | N06 | C07 | C03 | 1.1° | 0.0° |
| N06 | N05 | C04 | H3 | 179.1° | 180.0° |
| N05 | N06 | C07 | H5 | 178.9° | 179.7° |
| C04 | C03 | C07 | C02 | 179.4° | 179.8° |
| C04 | C03 | C07 | N06 | 0.6° | 0.0° |
| C04 | C03 | C02 | O08 | 8.0° | 179.8° |
| C03 | C04 | N05 | H4 | 179.1° | 180.0° |
| C04 | C03 | C07 | H5 | 179.4° | 179.7° |
| C03 | C07 | N06 | H5 | 180.0° | 179.7° |
| C07 | C03 | C02 | O08 | 171.4° | 0.0° |
| C07 | C03 | C04 | H3 | 179.8° | 180.0° |
| C02 | C03 | C07 | N06 | 178.9° | 179.8° |
| C03 | C02 | O08 | C09 | 177.1° | 180.0° |
| C02 | C03 | C04 | H3 | 0.4° | 0.2° |
| C02 | C03 | C07 | H5 | 1.1° | 0.1° |
| C07 | N06 | N05 | H4 | 178.7° | 180.0° |
| C02 | O08 | C09 | C10 | 91.2° | 180.0° |
| C02 | O08 | C09 | H6 | 28.8° | 60.0° |
| C02 | O08 | C09 | H7 | 148.8° | 60.0° |
| O08 | C09 | C10 | H6 | 120.0° | 120.0° |
| O08 | C09 | C10 | H7 | 120.0° | 120.0° |
| O08 | C09 | C10 | C11 | 106.0° | 90.0° |
| O08 | C09 | C10 | C15 | 73.5° | 90.3° |
| O08 | C09 | H6 | H7 | 120.0° | 120.0° |
| C09 | C10 | C11 | C15 | 179.5° | 179.7° |
| C09 | C10 | C11 | C12 | 179.7° | 179.7° |
| C09 | C10 | C15 | C14 | 179.6° | 179.7° |
| C09 | C10 | C15 | H2 | 0.4° | 0.3° |
| C10 | C09 | H6 | H7 | 120.0° | 120.0° |
| C09 | C10 | C11 | H8 | 0.3° | 0.3° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C15 | H2 | 179.9° | 180.0° |
| C11 | C10 | C09 | H6 | 14.0° | 150.0° |
| C11 | C10 | C09 | H7 | 134.0° | 29.9° |
| C10 | C11 | C12 | H9 | 179.5° | 179.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C10 | C09 | H6 | 166.5° | 29.7° |
| C15 | C10 | C09 | H7 | 46.5° | 149.8° |
| C15 | C10 | C11 | H8 | 179.8° | 180.0° |
| C10 | C15 | C14 | H10 | 179.6° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C11 | C12 | C13 | H1 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.4° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C13 | C14 | H10 | 179.4° | 180.0° |
| C13 | C14 | C15 | H2 | 179.6° | 179.9° |
| C14 | C13 | C12 | H9 | 179.3° | 180.0° |
| H1 | C13 | C12 | H9 | 0.7° | 0.1° |
| H1 | C13 | C14 | H10 | 0.6° | 0.0° |
| H2 | C15 | C14 | H10 | 0.3° | 0.0° |
| H3 | C04 | N05 | H4 | 0.9° | 0.0° |
| H8 | C11 | C12 | H9 | 0.4° | 0.1° |
