A1CYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.34Å | 1.33Å | |
| C3 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C4 | doub | 1.31Å | 1.46Å | |
| C4 | C5 | sing | 1.47Å | 1.51Å | |
| C5 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.31Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | 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 | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| 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 | C2 | C1 | 110.1° | 109.4° |
| O1 | C2 | C3 | 112.0° | 109.5° |
| O1 | C2 | H4 | 109.8° | 109.4° |
| C2 | O1 | H5 | 109.5° | 114.0° |
| C1 | C2 | C3 | 108.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C2 | C3 | N1 | 119.2° | 120.0° |
| C2 | C3 | O2 | 117.6° | 120.0° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| N1 | C3 | O2 | 123.2° | 120.0° |
| C3 | N1 | C4 | 123.9° | 120.0° |
| N1 | C4 | C5 | 116.7° | 120.0° |
| N1 | C4 | H6 | 121.6° | 120.0° |
| C4 | C5 | N2 | 116.3° | 119.8° |
| C4 | C5 | C6 | 121.9° | 119.7° |
| C5 | C4 | H6 | 121.6° | 120.0° |
| N2 | C5 | C6 | 121.8° | 120.5° |
| C5 | N2 | C9 | 118.0° | 121.6° |
| C5 | C6 | C7 | 119.2° | 119.0° |
| C5 | C6 | H7 | 120.4° | 120.5° |
| N2 | C9 | C8 | 123.5° | 120.9° |
| N2 | C9 | H10 | 118.2° | 119.6° |
| C6 | C7 | C8 | 119.3° | 118.5° |
| C7 | C6 | H7 | 120.4° | 120.5° |
| C6 | C7 | H8 | 120.3° | 120.7° |
| C9 | C8 | C7 | 118.1° | 119.4° |
| C9 | C8 | H9 | 121.0° | 120.3° |
| C8 | C9 | H10 | 118.2° | 119.5° |
| C8 | C7 | H8 | 120.3° | 120.8° |
| C7 | C8 | H9 | 120.9° | 120.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | C3 | 122.5° | 120.0° |
| O1 | C2 | C1 | H4 | 120.2° | 119.9° |
| O1 | C2 | C3 | H4 | 121.3° | 120.0° |
| O1 | C2 | C3 | N1 | 12.1° | 175.0° |
| O1 | C2 | C3 | O2 | 166.8° | 5.0° |
| O1 | C2 | C1 | H1 | 180.0° | 60.1° |
| O1 | C2 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 117.4° | 120.0° |
| C1 | C2 | C3 | N1 | 133.5° | 65.0° |
| C1 | C2 | C3 | O2 | 45.5° | 115.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | O1 | H5 | 180.0° | 60.0° |
| C2 | C3 | N1 | O2 | 178.9° | 180.0° |
| C2 | C3 | N1 | C4 | 169.9° | 80.9° |
| C3 | C2 | C1 | H1 | 57.5° | 59.9° |
| C3 | C2 | C1 | H2 | 62.5° | 180.0° |
| C3 | C2 | C1 | H3 | 177.5° | 60.0° |
| C3 | C2 | O1 | H5 | 59.9° | 180.0° |
| C3 | N1 | C4 | C5 | 0.5° | 5.6° |
| N1 | C3 | C2 | H4 | 109.2° | 55.0° |
| C3 | N1 | C4 | H6 | 179.6° | 174.4° |
| O2 | C3 | N1 | C4 | 11.2° | 99.1° |
| O2 | C3 | C2 | H4 | 71.9° | 125.0° |
| N1 | C4 | C5 | H6 | 180.0° | 179.9° |
| N1 | C4 | C5 | N2 | 75.6° | 5.3° |
| N1 | C4 | C5 | C6 | 104.7° | 174.4° |
| C4 | C5 | N2 | C6 | 179.7° | 179.7° |
| C4 | C5 | N2 | C9 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H7 | 0.3° | 0.0° |
| N2 | C5 | C6 | C7 | 0.6° | 0.3° |
| C5 | N2 | C9 | C8 | 1.0° | 0.5° |
| N2 | C5 | C4 | H6 | 104.4° | 174.6° |
| N2 | C5 | C6 | H7 | 179.4° | 179.7° |
| C5 | N2 | C9 | H10 | 179.0° | 179.7° |
| C6 | C5 | N2 | C9 | 0.6° | 0.6° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C6 | C5 | C4 | H6 | 75.3° | 5.7° |
| C5 | C6 | C7 | H8 | 179.0° | 180.0° |
| N2 | C9 | C8 | H10 | 180.0° | 179.7° |
| N2 | C9 | C8 | C7 | 2.5° | 0.3° |
| N2 | C9 | C8 | H9 | 177.5° | 179.8° |
| C6 | C7 | C8 | C9 | 2.5° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H9 | 177.5° | 180.0° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H8 | 177.6° | 180.0° |
| C8 | C7 | C6 | H7 | 179.0° | 180.0° |
| C7 | C8 | C9 | H10 | 177.4° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 180.0° |
| H2 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H4 | 60.2° | 60.1° |
| H4 | C2 | O1 | H5 | 60.6° | 60.0° |
| H7 | C6 | C7 | H8 | 1.0° | 0.0° |
| H8 | C7 | C8 | H9 | 2.5° | 0.1° |
| H9 | C8 | C9 | H10 | 2.6° | 0.0° |






