A1CYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C8 | sing | 1.40Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.29Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C8 | C9 | 119.9° | 120.0° |
| N3 | C8 | C7 | 120.3° | 120.0° |
| C8 | N3 | H7 | 109.5° | 120.0° |
| C8 | N3 | H8 | 109.5° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C8 | C9 | C4 | 120.4° | 119.8° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C8 | C7 | C6 | 119.8° | 120.1° |
| C8 | C7 | H6 | 120.1° | 119.9° |
| C9 | C4 | C3 | 120.5° | 120.1° |
| C9 | C4 | C5 | 118.8° | 119.8° |
| C4 | C9 | H9 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C4 | C3 | N1 | 122.8° | 126.4° |
| C4 | C3 | N2 | 122.6° | 126.4° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H4 | 119.6° | 119.9° |
| C7 | C6 | C5 | 120.2° | 120.2° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C7 | H6 | 120.1° | 119.9° |
| N1 | C3 | N2 | 114.4° | 107.1° |
| C3 | N1 | C2 | 103.5° | 105.6° |
| C3 | N2 | O1 | 102.6° | 110.1° |
| N1 | C2 | O1 | 112.4° | 107.1° |
| N1 | C2 | C1 | 129.3° | 126.4° |
| N2 | O1 | C2 | 107.0° | 110.0° |
| C6 | C5 | H4 | 119.5° | 120.0° |
| C5 | C6 | H5 | 119.9° | 119.9° |
| O1 | C2 | C1 | 118.2° | 126.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | N3 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C8 | C9 | C7 | 177.5° | 179.4° |
| N3 | C8 | C9 | C4 | 179.6° | 180.0° |
| N3 | C8 | C7 | C6 | 178.9° | 179.7° |
| N3 | C8 | C7 | H6 | 1.1° | 0.3° |
| C8 | N3 | H7 | H8 | 120.0° | 180.0° |
| N3 | C8 | C9 | H9 | 0.4° | 0.5° |
| C8 | C9 | C4 | H9 | 180.0° | 179.5° |
| C8 | C9 | C4 | C3 | 177.8° | 179.7° |
| C8 | C9 | C4 | C5 | 2.6° | 0.6° |
| C9 | C8 | C7 | C6 | 3.6° | 0.3° |
| C9 | C8 | C7 | H6 | 176.4° | 179.8° |
| C9 | C8 | N3 | H7 | 180.0° | 0.0° |
| C9 | C8 | N3 | H8 | 60.0° | 180.0° |
| C7 | C8 | C9 | C4 | 3.0° | 0.6° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 3.9° | 0.0° |
| C8 | C7 | C6 | H5 | 176.1° | 180.0° |
| C7 | C8 | N3 | H7 | 2.5° | 179.5° |
| C7 | C8 | N3 | H8 | 117.5° | 0.6° |
| C7 | C8 | C9 | H9 | 177.0° | 180.0° |
| C9 | C4 | C3 | C5 | 175.2° | 179.7° |
| C9 | C4 | C3 | N1 | 173.9° | 179.7° |
| C9 | C4 | C3 | N2 | 10.2° | 0.3° |
| C9 | C4 | C5 | C6 | 2.8° | 0.3° |
| C9 | C4 | C5 | H4 | 177.1° | 179.8° |
| C4 | C3 | N1 | N2 | 176.2° | 180.0° |
| C4 | C3 | N1 | C2 | 176.6° | 180.0° |
| C4 | C3 | N2 | O1 | 175.7° | 180.0° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C5 | H4 | 1.9° | 0.0° |
| C3 | C4 | C9 | H9 | 2.2° | 0.2° |
| C4 | C5 | C6 | C7 | 3.6° | 0.0° |
| C5 | C4 | C3 | N1 | 10.9° | 0.0° |
| C5 | C4 | C3 | N2 | 165.0° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 176.5° | 180.0° |
| C5 | C4 | C9 | H9 | 177.5° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 176.4° | 180.0° |
| N1 | C3 | N2 | O1 | 0.5° | 0.0° |
| C3 | N1 | C2 | O1 | 1.3° | 0.0° |
| C3 | N1 | C2 | C1 | 179.1° | 179.7° |
| N2 | C3 | N1 | C2 | 0.5° | 0.0° |
| C3 | N2 | O1 | C2 | 1.2° | 0.0° |
| N1 | C2 | O1 | N2 | 1.7° | 0.0° |
| N1 | C2 | O1 | C1 | 179.7° | 179.8° |
| N1 | C2 | C1 | H1 | 0.0° | 179.7° |
| N1 | C2 | C1 | H2 | 120.0° | 59.8° |
| N1 | C2 | C1 | H3 | 120.0° | 60.3° |
| N2 | O1 | C2 | C1 | 178.7° | 179.7° |
| C5 | C6 | C7 | H6 | 176.1° | 179.9° |
| O1 | C2 | C1 | H1 | 179.6° | 0.0° |
| O1 | C2 | C1 | H2 | 60.4° | 120.0° |
| O1 | C2 | C1 | H3 | 59.6° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 3.5° | 0.0° |
| H5 | C6 | C7 | H6 | 3.9° | 0.0° |
