D4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C | sing | 1.51Å | 1.49Å | |
| C7 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C | O | sing | 1.43Å | 1.41Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C2 | N | sing | 1.40Å | 1.36Å | |
| N | C1 | sing | 1.34Å | 1.35Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | C6 | 119.0° | 120.1° |
| F | C5 | C4 | 119.7° | 120.1° |
| C6 | C5 | C4 | 121.3° | 119.7° |
| C5 | C6 | C7 | 118.1° | 119.9° |
| C5 | C6 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.4° |
| C5 | C4 | H4 | 119.6° | 119.8° |
| C6 | C7 | C | 130.5° | 132.9° |
| C6 | C7 | C2 | 120.5° | 120.8° |
| C7 | C6 | H5 | 121.0° | 120.0° |
| C4 | C3 | C2 | 117.7° | 120.1° |
| C3 | C4 | H4 | 119.7° | 119.8° |
| C4 | C3 | H3 | 121.2° | 120.0° |
| C | C7 | C2 | 108.1° | 106.3° |
| C7 | C | O | 116.6° | 110.5° |
| C7 | C | C1 | 101.3° | 104.1° |
| C7 | C | H1 | 106.4° | 110.5° |
| C7 | C2 | C3 | 121.7° | 119.0° |
| C7 | C2 | N | 109.7° | 110.2° |
| C3 | C2 | N | 128.6° | 130.8° |
| C2 | C3 | H3 | 121.1° | 119.9° |
| O | C | C1 | 118.1° | 110.5° |
| O | C | H1 | 107.4° | 110.5° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | N | 106.5° | 107.1° |
| C | C1 | O1 | 126.3° | 126.4° |
| C1 | C | H1 | 106.0° | 110.6° |
| C2 | N | C1 | 112.5° | 112.2° |
| C2 | N | H2 | 123.8° | 123.9° |
| N | C1 | O1 | 126.6° | 126.5° |
| C1 | N | H2 | 123.8° | 123.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C5 | C6 | C4 | 179.8° | 180.0° |
| F | C5 | C6 | C7 | 178.7° | 179.9° |
| F | C5 | C4 | C3 | 179.5° | 179.6° |
| F | C5 | C4 | H4 | 0.6° | 0.0° |
| F | C5 | C6 | H5 | 1.3° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C7 | C | 170.4° | 180.0° |
| C5 | C6 | C7 | C2 | 2.8° | 0.3° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.8° | 0.4° |
| C4 | C5 | C6 | H5 | 178.6° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C6 | C7 | C | C2 | 168.8° | 179.7° |
| C6 | C7 | C2 | C3 | 2.4° | 0.2° |
| C6 | C7 | C | O | 49.0° | 61.0° |
| C6 | C7 | C | C1 | 178.6° | 179.7° |
| C6 | C7 | C2 | N | 177.4° | 179.8° |
| C6 | C7 | C | H1 | 70.8° | 61.5° |
| C4 | C3 | C2 | C7 | 0.5° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.6° |
| C4 | C3 | C2 | N | 179.2° | 179.9° |
| C | C7 | C2 | C3 | 172.5° | 180.0° |
| C7 | C | O | C1 | 121.0° | 114.7° |
| C7 | C | O | H1 | 119.3° | 122.6° |
| C7 | C | C1 | H1 | 110.9° | 118.7° |
| C | C7 | C2 | N | 7.3° | 0.0° |
| C7 | C | C1 | N | 13.8° | 0.0° |
| C7 | C | C1 | O1 | 175.1° | 180.0° |
| C | C7 | C6 | H5 | 9.6° | 0.0° |
| C7 | C | O | H | 180.0° | 180.0° |
| C7 | C2 | C3 | N | 179.7° | 180.0° |
| C2 | C7 | C | O | 142.2° | 118.7° |
| C2 | C7 | C | C1 | 12.6° | 0.0° |
| C7 | C2 | N | C1 | 2.4° | 0.0° |
| C2 | C7 | C6 | H5 | 177.2° | 179.7° |
| C7 | C2 | C3 | H3 | 179.5° | 179.7° |
| C2 | C7 | C | H1 | 98.0° | 118.8° |
| C7 | C2 | N | H2 | 177.6° | 180.0° |
| C3 | C2 | N | C1 | 177.9° | 180.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C2 | N | H2 | 2.1° | 0.0° |
| O | C | C1 | H1 | 120.5° | 122.7° |
| O | C | C1 | N | 142.4° | 118.7° |
| O | C | C1 | O1 | 46.5° | 61.3° |
| C | C1 | N | C2 | 10.6° | 0.0° |
| C | C1 | N | O1 | 171.1° | 180.0° |
| C1 | C | O | H | 59.0° | 65.3° |
| C | C1 | N | H2 | 169.4° | 180.0° |
| C2 | N | C1 | H2 | 180.0° | 180.0° |
| C2 | N | C1 | O1 | 178.3° | 180.0° |
| N | C2 | C3 | H3 | 0.8° | 0.3° |
| N | C1 | C | H1 | 97.1° | 118.7° |
| O1 | C1 | C | H1 | 74.0° | 61.3° |
| O1 | C1 | N | H2 | 1.7° | 0.0° |
| H4 | C4 | C3 | H3 | 0.8° | 0.4° |
| H1 | C | O | H | 60.8° | 57.4° |
