A1C9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.35Å | 1.41Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| N1 | C6 | sing | 1.41Å | 1.44Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.38Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.0° | 109.6° |
| C1 | C2 | O2 | 108.3° | 109.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.7° | 109.6° |
| C2 | C3 | N1 | 111.5° | 107.6° |
| C3 | C2 | O2 | 112.6° | 108.8° |
| C3 | C2 | H4 | 107.5° | 109.6° |
| C2 | C3 | H5 | 109.0° | 109.9° |
| C2 | C3 | H6 | 109.0° | 109.8° |
| C3 | N1 | C4 | 124.7° | 121.2° |
| C3 | N1 | C6 | 110.6° | 117.6° |
| N1 | C3 | H5 | 108.9° | 109.8° |
| N1 | C3 | H6 | 108.9° | 109.8° |
| N1 | C4 | O1 | 119.9° | 120.0° |
| N1 | C4 | C5 | 121.6° | 120.0° |
| C4 | N1 | C6 | 124.7° | 121.2° |
| O1 | C4 | C5 | 118.5° | 120.0° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| N1 | C6 | C7 | 123.8° | 120.1° |
| N1 | C6 | C11 | 118.6° | 119.8° |
| C6 | C7 | C8 | 121.6° | 119.9° |
| C7 | C6 | C11 | 117.5° | 120.2° |
| C6 | C7 | H10 | 119.2° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H10 | 119.2° | 120.1° |
| C7 | C8 | H11 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.3° |
| C9 | C8 | H11 | 119.8° | 119.9° |
| C8 | C9 | H12 | 120.5° | 119.9° |
| C9 | C10 | F1 | 119.5° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C9 | H12 | 120.5° | 119.9° |
| F1 | C10 | C11 | 119.6° | 120.0° |
| C10 | C11 | O2 | 116.8° | 119.7° |
| C10 | C11 | C6 | 120.6° | 119.6° |
| C11 | O2 | C2 | 119.9° | 117.8° |
| O2 | C11 | C6 | 122.7° | 120.8° |
| O2 | C2 | H4 | 108.6° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.9° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O2 | 122.3° | 119.8° |
| C1 | C2 | C3 | H4 | 118.1° | 120.3° |
| C1 | C2 | C3 | N1 | 76.8° | 178.0° |
| C1 | C2 | O2 | C11 | 112.7° | 169.2° |
| C1 | C2 | O2 | H4 | 116.7° | 120.4° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 43.5° | 58.4° |
| C1 | C2 | C3 | H6 | 162.9° | 62.5° |
| C2 | C3 | N1 | H5 | 120.3° | 119.6° |
| C2 | C3 | N1 | H6 | 120.3° | 119.5° |
| C2 | C3 | N1 | C4 | 124.0° | 138.0° |
| C2 | C3 | N1 | C6 | 56.1° | 42.0° |
| C3 | C2 | O2 | C11 | 11.7° | 49.4° |
| C3 | C2 | O2 | H4 | 118.9° | 119.8° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 119.1° | 120.9° |
| C3 | N1 | C4 | C6 | 180.0° | 180.0° |
| C3 | N1 | C4 | O1 | 173.9° | 175.8° |
| C3 | N1 | C4 | C5 | 7.7° | 4.2° |
| C3 | N1 | C6 | C7 | 146.8° | 166.3° |
| N1 | C3 | C2 | O2 | 45.6° | 58.2° |
| C3 | N1 | C6 | C11 | 33.7° | 13.8° |
| N1 | C3 | C2 | H4 | 165.1° | 61.7° |
| N1 | C3 | H5 | H6 | 119.0° | 120.9° |
| N1 | C4 | O1 | C5 | 178.5° | 179.9° |
| C4 | N1 | C6 | C7 | 33.2° | 13.7° |
| C4 | N1 | C6 | C11 | 146.3° | 166.1° |
| C4 | N1 | C3 | H5 | 3.6° | 102.5° |
| C4 | N1 | C3 | H6 | 115.7° | 18.5° |
| N1 | C4 | C5 | H7 | 178.5° | 175.1° |
| N1 | C4 | C5 | H8 | 61.5° | 65.0° |
| N1 | C4 | C5 | H9 | 58.5° | 55.1° |
| O1 | C4 | N1 | C6 | 6.1° | 4.3° |
| O1 | C4 | C5 | H7 | 0.0° | 5.0° |
| O1 | C4 | C5 | H8 | 120.0° | 115.0° |
| O1 | C4 | C5 | H9 | 120.0° | 125.0° |
| C5 | C4 | N1 | C6 | 172.3° | 175.8° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.1° |
| N1 | C6 | C7 | C11 | 179.5° | 179.8° |
| N1 | C6 | C7 | C8 | 179.4° | 179.7° |
| N1 | C6 | C11 | C10 | 179.7° | 179.6° |
| N1 | C6 | C11 | O2 | 0.7° | 0.5° |
| C6 | N1 | C3 | H5 | 176.4° | 77.6° |
| C6 | N1 | C3 | H6 | 64.3° | 161.5° |
| N1 | C6 | C7 | H10 | 0.6° | 0.3° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C6 | C11 | C10 | 0.2° | 0.2° |
| C7 | C6 | C11 | O2 | 178.8° | 179.7° |
| C6 | C7 | C8 | H11 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.6° |
| C8 | C7 | C6 | C11 | 0.1° | 0.2° |
| C7 | C8 | C9 | H12 | 179.7° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.5° |
| C8 | C9 | C10 | F1 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | C8 | C7 | H10 | 179.7° | 179.8° |
| C9 | C10 | F1 | C11 | 179.9° | 179.7° |
| C9 | C10 | C11 | O2 | 178.8° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.1° |
| C10 | C9 | C8 | H11 | 179.7° | 179.7° |
| F1 | C10 | C11 | O2 | 1.1° | 0.2° |
| F1 | C10 | C11 | C6 | 179.9° | 179.9° |
| F1 | C10 | C9 | H12 | 0.1° | 0.2° |
| C10 | C11 | O2 | C6 | 179.0° | 179.9° |
| C10 | C11 | O2 | C2 | 168.8° | 159.8° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | O2 | C2 | H4 | 130.6° | 70.4° |
| C2 | O2 | C11 | C6 | 12.2° | 20.3° |
| O2 | C2 | C1 | H1 | 55.2° | 59.3° |
| O2 | C2 | C1 | H2 | 175.2° | 60.7° |
| O2 | C2 | C1 | H3 | 64.8° | 179.3° |
| O2 | C2 | C3 | H5 | 165.9° | 61.4° |
| O2 | C2 | C3 | H6 | 74.7° | 177.6° |
| C11 | C6 | C7 | H10 | 179.9° | 179.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 62.0° | 179.7° |
| H2 | C1 | C2 | H4 | 58.0° | 59.8° |
| H3 | C1 | C2 | H4 | 178.0° | 60.2° |
| H4 | C2 | C3 | H5 | 74.6° | 178.7° |
| H4 | C2 | C3 | H6 | 44.8° | 57.7° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | C8 | H11 | 0.3° | 0.0° |
| H11 | C8 | C9 | H12 | 0.3° | 0.2° |
