45Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C7 | doub | 1.21Å | 1.23Å | |
| N1 | N | sing | 1.37Å | 1.41Å | |
| F | C | sing | 1.35Å | 1.37Å | |
| C7 | N | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C1 | C | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C7 | N | 123.2° | 120.0° |
| O | C7 | C6 | 121.9° | 120.0° |
| N1 | N | C7 | 123.1° | 120.0° |
| N | N1 | H5 | 109.5° | 110.9° |
| N | N1 | H6 | 109.4° | 111.0° |
| N1 | N | H7 | 118.5° | 120.0° |
| F | C | C1 | 118.5° | 120.0° |
| F | C | C5 | 118.6° | 120.0° |
| N | C7 | C6 | 114.9° | 120.0° |
| C7 | N | H7 | 118.5° | 120.0° |
| C7 | C6 | C3 | 113.1° | 109.4° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C7 | C6 | H4 | 108.5° | 109.5° |
| C | C1 | C2 | 118.2° | 119.9° |
| C1 | C | C5 | 122.9° | 120.0° |
| C | C1 | H9 | 120.9° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C1 | C2 | H8 | 119.4° | 120.0° |
| C2 | C1 | H9 | 120.9° | 120.0° |
| C | C5 | C4 | 118.2° | 119.9° |
| C | C5 | H2 | 120.9° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.1° |
| C2 | C3 | C6 | 121.0° | 120.0° |
| C3 | C2 | H8 | 119.4° | 120.0° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | H1 | 119.5° | 119.9° |
| C4 | C5 | H2 | 120.9° | 120.0° |
| C4 | C3 | C6 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C3 | C6 | H3 | 108.5° | 109.4° |
| C3 | C6 | H4 | 108.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | N1 | H6 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C7 | N | N1 | 12.8° | 0.1° |
| O | C7 | N | C6 | 178.6° | 179.9° |
| O | C7 | C6 | C3 | 75.3° | 0.1° |
| O | C7 | C6 | H3 | 164.1° | 119.9° |
| O | C7 | C6 | H4 | 45.2° | 120.0° |
| O | C7 | N | H7 | 167.2° | 180.0° |
| N1 | N | C7 | H7 | 180.0° | 180.0° |
| N1 | N | C7 | C6 | 165.8° | 180.0° |
| N | N1 | H5 | H6 | 120.0° | 123.9° |
| F | C | C1 | C5 | 179.6° | 179.7° |
| F | C | C1 | C2 | 179.5° | 180.0° |
| F | C | C5 | C4 | 179.6° | 179.8° |
| F | C | C5 | H2 | 0.4° | 0.3° |
| F | C | C1 | H9 | 0.5° | 0.3° |
| N | C7 | C6 | C3 | 106.0° | 180.0° |
| N | C7 | C6 | H3 | 14.5° | 60.0° |
| N | C7 | C6 | H4 | 133.5° | 60.0° |
| C7 | N | N1 | H5 | 180.0° | 56.0° |
| C7 | N | N1 | H6 | 60.0° | 180.0° |
| C7 | C6 | C3 | C2 | 46.7° | 90.0° |
| C7 | C6 | C3 | C4 | 133.6° | 90.0° |
| C7 | C6 | C3 | H3 | 120.5° | 120.0° |
| C7 | C6 | C3 | H4 | 120.5° | 120.0° |
| C7 | C6 | H3 | H4 | 118.3° | 120.0° |
| C6 | C7 | N | H7 | 14.2° | 0.1° |
| C | C1 | C2 | H9 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C | C5 | C4 | 0.0° | 0.0° |
| C1 | C | C5 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | H8 | 179.8° | 179.7° |
| C2 | C1 | C | C5 | 0.1° | 0.3° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C6 | 179.4° | 180.0° |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.0° | 0.2° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C | C1 | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | C6 | 179.6° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C2 | C3 | C6 | H3 | 73.8° | 150.0° |
| C2 | C3 | C6 | H4 | 167.3° | 30.0° |
| C3 | C2 | C1 | H9 | 179.8° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C6 | 179.5° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | C6 | H3 | 105.8° | 30.0° |
| C4 | C3 | C6 | H4 | 13.1° | 150.0° |
| C4 | C3 | C2 | H8 | 179.8° | 180.0° |
| C6 | C3 | C4 | H1 | 0.5° | 0.0° |
| C3 | C6 | H3 | H4 | 118.3° | 120.0° |
| C6 | C3 | C2 | H8 | 0.6° | 0.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.0° |
| H5 | N1 | N | H7 | 0.0° | 123.9° |
| H6 | N1 | N | H7 | 120.0° | 0.0° |
| H8 | C2 | C1 | H9 | 0.2° | 0.0° |
