A1JAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| C5 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | F1 | sing | 1.40Å | 1.32Å | |
| C10 | F2 | sing | 1.40Å | 1.33Å | |
| C10 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 127.3° | 120.0° |
| O1 | C1 | C10 | 117.7° | 120.0° |
| C1 | N1 | C2 | 127.1° | 120.0° |
| N1 | C1 | C10 | 115.0° | 120.0° |
| C1 | N1 | H1 | 116.5° | 120.0° |
| N1 | C2 | C3 | 119.5° | 120.0° |
| N1 | C2 | C9 | 121.4° | 120.1° |
| C2 | N1 | H1 | 116.4° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | C9 | 119.2° | 119.9° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | H3 | 119.3° | 120.0° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C4 | C5 | C8 | 117.8° | 120.2° |
| C5 | C4 | H3 | 119.3° | 119.9° |
| C5 | C6 | C7 | 113.4° | 109.5° |
| C6 | C5 | C8 | 121.1° | 119.9° |
| C5 | C6 | H4 | 108.5° | 109.5° |
| C5 | C6 | H5 | 108.5° | 109.4° |
| C6 | C7 | O2 | 110.8° | 109.4° |
| C7 | C6 | H4 | 108.5° | 109.5° |
| C7 | C6 | H5 | 108.5° | 109.5° |
| C6 | C7 | H6 | 109.1° | 109.5° |
| C6 | C7 | H7 | 109.2° | 109.5° |
| O2 | C7 | H6 | 109.2° | 109.5° |
| O2 | C7 | H7 | 109.1° | 109.5° |
| C7 | O2 | H8 | 109.5° | 114.0° |
| C5 | C8 | C9 | 121.4° | 120.0° |
| C5 | C8 | H9 | 119.3° | 120.0° |
| C8 | C9 | C2 | 120.0° | 119.9° |
| C9 | C8 | H9 | 119.3° | 120.0° |
| C8 | C9 | H10 | 120.0° | 120.0° |
| C1 | C10 | F1 | 111.4° | 109.5° |
| C1 | C10 | F2 | 112.1° | 109.5° |
| C1 | C10 | F3 | 111.9° | 109.5° |
| F1 | C10 | F2 | 107.1° | 109.5° |
| F1 | C10 | F3 | 107.1° | 109.5° |
| F2 | C10 | F3 | 107.0° | 109.5° |
| C2 | C9 | H10 | 120.0° | 120.1° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 179.6° | 179.7° |
| O1 | C1 | N1 | C2 | 20.7° | 5.3° |
| O1 | C1 | C10 | F1 | 86.7° | 0.0° |
| O1 | C1 | C10 | F2 | 153.3° | 120.0° |
| O1 | C1 | C10 | F3 | 33.2° | 120.0° |
| O1 | C1 | N1 | H1 | 159.3° | 174.8° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 129.8° | 146.8° |
| N1 | C1 | C10 | F1 | 93.0° | 179.7° |
| N1 | C1 | C10 | F2 | 27.0° | 60.3° |
| N1 | C1 | C10 | F3 | 147.2° | 59.7° |
| C1 | N1 | C2 | C9 | 50.4° | 33.4° |
| N1 | C2 | C3 | C9 | 179.8° | 179.8° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C9 | C8 | 179.9° | 179.7° |
| C2 | N1 | C1 | C10 | 159.7° | 175.0° |
| N1 | C2 | C3 | H2 | 0.1° | 0.0° |
| N1 | C2 | C9 | H10 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C9 | C8 | 0.1° | 0.5° |
| C3 | C2 | N1 | H1 | 50.2° | 33.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C9 | H10 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 0.1° | 0.1° |
| C4 | C3 | C2 | C9 | 0.1° | 0.2° |
| C4 | C5 | C6 | C8 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 92.3° | 90.0° |
| C4 | C5 | C8 | C9 | 0.0° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 147.1° | 150.1° |
| C4 | C5 | C6 | H5 | 28.3° | 30.0° |
| C4 | C5 | C8 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 120.6° | 120.0° |
| C5 | C6 | C7 | H5 | 120.6° | 120.0° |
| C5 | C6 | C7 | O2 | 178.5° | 180.0° |
| C6 | C5 | C8 | C9 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 0.0° | 0.0° |
| C5 | C6 | H4 | H5 | 118.2° | 120.0° |
| C5 | C6 | C7 | H6 | 61.3° | 60.0° |
| C5 | C6 | C7 | H7 | 58.4° | 60.0° |
| C6 | C5 | C8 | H9 | 0.0° | 0.1° |
| C6 | C7 | O2 | H6 | 120.2° | 120.0° |
| C6 | C7 | O2 | H7 | 120.2° | 120.0° |
| C7 | C6 | C5 | C8 | 87.7° | 89.9° |
| C7 | C6 | H4 | H5 | 118.2° | 120.0° |
| C6 | C7 | H6 | H7 | 119.4° | 120.0° |
| C6 | C7 | O2 | H8 | 180.0° | 180.0° |
| O2 | C7 | C6 | H4 | 57.9° | 60.0° |
| O2 | C7 | C6 | H5 | 60.9° | 60.0° |
| O2 | C7 | H6 | H7 | 119.4° | 120.0° |
| C5 | C8 | C9 | H9 | 180.0° | 179.8° |
| C5 | C8 | C9 | C2 | 0.0° | 0.5° |
| C8 | C5 | C4 | H3 | 179.9° | 179.9° |
| C8 | C5 | C6 | H4 | 32.9° | 30.0° |
| C8 | C5 | C6 | H5 | 151.7° | 150.1° |
| C5 | C8 | C9 | H10 | 180.0° | 179.8° |
| C8 | C9 | C2 | H10 | 180.0° | 179.7° |
| C1 | C10 | F1 | F2 | 122.9° | 120.0° |
| C1 | C10 | F1 | F3 | 122.6° | 120.0° |
| C1 | C10 | F2 | F3 | 123.0° | 120.0° |
| C10 | C1 | N1 | H1 | 20.3° | 5.0° |
| F1 | C10 | F2 | F3 | 114.5° | 120.0° |
| C9 | C2 | N1 | H1 | 129.6° | 146.5° |
| C9 | C2 | C3 | H2 | 179.9° | 179.7° |
| C2 | C9 | C8 | H9 | 179.9° | 179.7° |
| H2 | C3 | C4 | H3 | 0.0° | 0.0° |
| H4 | C6 | C7 | H6 | 178.1° | 180.0° |
| H4 | C6 | C7 | H7 | 62.2° | 59.9° |
| H5 | C6 | C7 | H6 | 59.3° | 60.0° |
| H5 | C6 | C7 | H7 | 178.9° | NaN° |
| H6 | C7 | O2 | H8 | 59.8° | 60.0° |
| H7 | C7 | O2 | H8 | 59.8° | 60.0° |
| H9 | C8 | C9 | H10 | 0.1° | 0.1° |
