A1JFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| F10 | C9 | sing | 1.35Å | 1.37Å | |
| C11 | C9 | doub | 1.39Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| F13 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | O6 | sing | 1.43Å | 1.47Å | |
| C14 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O6 | sing | 1.36Å | 1.40Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 1.01Å | 1.00Å | |
| N5 | H11 | sing | 1.01Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.7° | 109.5° |
| C1 | C2 | C4 | 112.1° | 109.4° |
| C1 | C2 | O6 | 114.2° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| F10 | C9 | C11 | 118.5° | 120.0° |
| F10 | C9 | C8 | 117.7° | 120.0° |
| C9 | C11 | C12 | 116.1° | 120.1° |
| C11 | C9 | C8 | 123.7° | 120.0° |
| C9 | C11 | H13 | 121.9° | 119.9° |
| C11 | C12 | F13 | 117.9° | 120.0° |
| C11 | C12 | C14 | 124.3° | 120.0° |
| C12 | C11 | H13 | 122.0° | 120.0° |
| C9 | C8 | C7 | 117.5° | 120.0° |
| C9 | C8 | H3 | 121.3° | 120.0° |
| F13 | C12 | C14 | 117.6° | 120.0° |
| C12 | C14 | C7 | 117.3° | 120.0° |
| C12 | C14 | H14 | 121.4° | 120.0° |
| C3 | C2 | C4 | 112.1° | 109.4° |
| C3 | C2 | O6 | 102.2° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.6° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.4° |
| C8 | C7 | C14 | 121.1° | 119.9° |
| C8 | C7 | O6 | 121.6° | 120.0° |
| C7 | C8 | H3 | 121.2° | 120.0° |
| C4 | C2 | O6 | 103.9° | 109.5° |
| C2 | C4 | N5 | 112.9° | 109.5° |
| C2 | C4 | H1 | 108.6° | 109.5° |
| C2 | C4 | H2 | 108.6° | 109.5° |
| C2 | O6 | C7 | 121.3° | 117.0° |
| C14 | C7 | O6 | 117.2° | 120.1° |
| C7 | C14 | H14 | 121.4° | 120.0° |
| N5 | C4 | H1 | 108.6° | 109.5° |
| N5 | C4 | H2 | 108.6° | 109.5° |
| C4 | N5 | H10 | 109.5° | 111.0° |
| C4 | N5 | H11 | 109.5° | 111.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H10 | N5 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 126.8° | 119.9° |
| C1 | C2 | C3 | O6 | 122.5° | 120.1° |
| C1 | C2 | C4 | O6 | 123.8° | 120.0° |
| C1 | C2 | O6 | C7 | 34.8° | 64.8° |
| C1 | C2 | C4 | N5 | 79.1° | 179.9° |
| C1 | C2 | C4 | H1 | 41.4° | 59.9° |
| C1 | C2 | C4 | H2 | 160.4° | 60.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 180.0° | 64.9° |
| C1 | C2 | C3 | H8 | 60.0° | 175.0° |
| C1 | C2 | C3 | H9 | 60.0° | 55.1° |
| F10 | C9 | C11 | C8 | 178.2° | 180.0° |
| F10 | C9 | C11 | C12 | 177.8° | 180.0° |
| F10 | C9 | C8 | C7 | 178.1° | 180.0° |
| F10 | C9 | C8 | H3 | 1.9° | 0.0° |
| F10 | C9 | C11 | H13 | 2.2° | 0.0° |
| C9 | C11 | C12 | H13 | 180.0° | 180.0° |
| C9 | C11 | C12 | F13 | 174.7° | 180.0° |
| C9 | C11 | C12 | C14 | 0.6° | 0.2° |
| C11 | C9 | C8 | C7 | 0.1° | 0.0° |
| C11 | C9 | C8 | H3 | 179.9° | 180.0° |
| C12 | C11 | C9 | C8 | 0.4° | 0.1° |
| C11 | C12 | F13 | C14 | 175.6° | 179.8° |
| C11 | C12 | C14 | C7 | 0.5° | 0.5° |
| C11 | C12 | C14 | H14 | 179.5° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C14 | 0.1° | 0.3° |
| C9 | C8 | C7 | O6 | 178.1° | 180.0° |
| C8 | C9 | C11 | H13 | 179.6° | 179.9° |
| F13 | C12 | C14 | C7 | 174.9° | 179.7° |
| F13 | C12 | C11 | H13 | 5.3° | 0.0° |
| F13 | C12 | C14 | H14 | 5.1° | 0.2° |
| C12 | C14 | C7 | C8 | 0.1° | 0.6° |
| C12 | C14 | C7 | H14 | 180.0° | 179.4° |
| C12 | C14 | C7 | O6 | 178.3° | 179.7° |
| C14 | C12 | C11 | H13 | 179.4° | 179.8° |
| C3 | C2 | C4 | O6 | 109.6° | 120.0° |
| C3 | C2 | O6 | C7 | 86.0° | 175.2° |
| C3 | C2 | C4 | N5 | 154.3° | 59.9° |
| C3 | C2 | C4 | H1 | 85.1° | 60.1° |
| C3 | C2 | C4 | H2 | 33.8° | 179.9° |
| C3 | C2 | C1 | H4 | 180.0° | 55.0° |
| C3 | C2 | C1 | H5 | 60.0° | 65.0° |
| C3 | C2 | C1 | H6 | 60.0° | 175.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.1° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 119.9° |
| C8 | C7 | O6 | C2 | 73.3° | 174.8° |
| C8 | C7 | C14 | O6 | 178.2° | 179.7° |
| C8 | C7 | C14 | H14 | 179.9° | 180.0° |
| C4 | C2 | O6 | C7 | 157.3° | 55.2° |
| C2 | C4 | N5 | H1 | 120.5° | 120.0° |
| C2 | C4 | N5 | H2 | 120.5° | 120.0° |
| C2 | C4 | H1 | H2 | 118.4° | 120.0° |
| C4 | C2 | C1 | H4 | 53.2° | 64.9° |
| C4 | C2 | C1 | H5 | 173.2° | 175.1° |
| C4 | C2 | C1 | H6 | 66.8° | 55.1° |
| C4 | C2 | C3 | H7 | 53.2° | 55.0° |
| C4 | C2 | C3 | H8 | 66.8° | 65.1° |
| C4 | C2 | C3 | H9 | 173.2° | 175.0° |
| C2 | C4 | N5 | H10 | 180.0° | 180.0° |
| C2 | C4 | N5 | H11 | 60.0° | 56.1° |
| C2 | O6 | C7 | C14 | 108.5° | 5.5° |
| O6 | C2 | C4 | N5 | 44.7° | 60.1° |
| O6 | C2 | C4 | H1 | 165.3° | 179.9° |
| O6 | C2 | C4 | H2 | 75.8° | 59.9° |
| O6 | C2 | C1 | H4 | 64.7° | 175.1° |
| O6 | C2 | C1 | H5 | 55.3° | 55.1° |
| O6 | C2 | C1 | H6 | 175.3° | 64.9° |
| O6 | C2 | C3 | H7 | 57.5° | 175.0° |
| O6 | C2 | C3 | H8 | 177.5° | 54.9° |
| O6 | C2 | C3 | H9 | 62.5° | 65.0° |
| C14 | C7 | C8 | H3 | 179.9° | 179.7° |
| O6 | C7 | C8 | H3 | 1.9° | 0.0° |
| O6 | C7 | C14 | H14 | 1.7° | 0.3° |
| N5 | C4 | H1 | H2 | 118.5° | 120.0° |
| C4 | N5 | H10 | H11 | 120.0° | 124.0° |
| H1 | C4 | N5 | H10 | 59.5° | 60.0° |
| H1 | C4 | N5 | H11 | 179.5° | 176.0° |
| H2 | C4 | N5 | H10 | 59.5° | 60.0° |
| H2 | C4 | N5 | H11 | 60.5° | 63.9° |
| H4 | C1 | H5 | H6 | 119.9° | 119.9° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
