A1EDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | O1 | sing | 1.34Å | 1.24Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C7 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | O1 | 123.8° | 120.0° |
| O2 | C6 | C5 | 117.8° | 120.0° |
| O1 | C6 | C5 | 118.3° | 120.0° |
| C6 | O1 | H9 | 109.5° | 117.0° |
| C6 | C5 | C4 | 112.8° | 109.4° |
| C6 | C5 | H3 | 108.6° | 109.5° |
| C6 | C5 | H4 | 108.6° | 109.5° |
| C5 | C4 | C7 | 120.6° | 119.9° |
| C5 | C4 | C3 | 121.3° | 119.9° |
| C4 | C5 | H3 | 108.6° | 109.4° |
| C4 | C5 | H4 | 108.6° | 109.5° |
| C4 | C7 | C8 | 121.3° | 120.1° |
| C7 | C4 | C3 | 118.0° | 120.1° |
| C4 | C7 | H5 | 119.3° | 120.0° |
| C7 | C8 | C1 | 120.5° | 119.9° |
| C8 | C7 | H5 | 119.3° | 120.0° |
| C7 | C8 | H6 | 119.7° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.1° |
| C4 | C3 | H8 | 119.4° | 119.9° |
| C8 | C1 | C2 | 118.5° | 119.8° |
| C8 | C1 | N1 | 120.5° | 120.1° |
| C1 | C8 | H6 | 119.7° | 120.0° |
| C3 | C2 | C1 | 120.5° | 119.9° |
| C3 | C2 | H7 | 119.8° | 120.0° |
| C2 | C3 | H8 | 119.4° | 120.0° |
| C2 | C1 | N1 | 121.0° | 120.1° |
| C1 | C2 | H7 | 119.7° | 120.1° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 119.9° |
| H1 | N1 | H2 | 109.5° | 120.1° |
| H3 | C5 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | O1 | C5 | 179.0° | 180.0° |
| O2 | C6 | C5 | C4 | 171.9° | 0.0° |
| O2 | C6 | C5 | H3 | 51.4° | 120.0° |
| O2 | C6 | C5 | H4 | 67.6° | 120.0° |
| O2 | C6 | O1 | H9 | 0.0° | 0.1° |
| O1 | C6 | C5 | C4 | 7.1° | 180.0° |
| O1 | C6 | C5 | H3 | 127.6° | 60.0° |
| O1 | C6 | C5 | H4 | 113.4° | 60.0° |
| C6 | C5 | C4 | H3 | 120.5° | 120.0° |
| C6 | C5 | C4 | H4 | 120.5° | 120.0° |
| C6 | C5 | C4 | C7 | 81.8° | 89.7° |
| C6 | C5 | C4 | C3 | 98.4° | 90.0° |
| C6 | C5 | H3 | H4 | 118.5° | 120.1° |
| C5 | C6 | O1 | H9 | 179.0° | 180.0° |
| C5 | C4 | C7 | C3 | 179.8° | 179.7° |
| C5 | C4 | C7 | C8 | 179.5° | 179.8° |
| C5 | C4 | C3 | C2 | 180.0° | 179.7° |
| C4 | C5 | H3 | H4 | 118.5° | 120.0° |
| C5 | C4 | C7 | H5 | 0.4° | 0.3° |
| C5 | C4 | C3 | H8 | 0.0° | 0.0° |
| C4 | C7 | C8 | H5 | 180.0° | 179.9° |
| C4 | C7 | C8 | C1 | 0.6° | 0.1° |
| C7 | C4 | C3 | C2 | 0.2° | 0.0° |
| C7 | C4 | C5 | H3 | 157.7° | 30.3° |
| C7 | C4 | C5 | H4 | 38.6° | 150.3° |
| C4 | C7 | C8 | H6 | 179.4° | 180.0° |
| C7 | C4 | C3 | H8 | 179.8° | 179.7° |
| C8 | C7 | C4 | C3 | 0.3° | 0.1° |
| C7 | C8 | C1 | H6 | 180.0° | 180.0° |
| C7 | C8 | C1 | C2 | 0.4° | 0.0° |
| C7 | C8 | C1 | N1 | 179.7° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H3 | 22.1° | 150.0° |
| C3 | C4 | C5 | H4 | 141.1° | 30.0° |
| C3 | C4 | C7 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H7 | 179.6° | 179.9° |
| C8 | C1 | C2 | C3 | 0.1° | 0.0° |
| C8 | C1 | C2 | N1 | 179.8° | 180.0° |
| C8 | C1 | N1 | H1 | 180.0° | 0.0° |
| C8 | C1 | N1 | H2 | 60.0° | 179.8° |
| C1 | C8 | C7 | H5 | 179.5° | 180.0° |
| C8 | C1 | C2 | H7 | 179.9° | 179.9° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 179.8° | 180.0° |
| C2 | C1 | N1 | H1 | 0.2° | 180.0° |
| C2 | C1 | N1 | H2 | 119.8° | 0.2° |
| C2 | C1 | C8 | H6 | 179.6° | 180.0° |
| C1 | C2 | C3 | H8 | 179.6° | 179.7° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C8 | H6 | 0.2° | 0.0° |
| N1 | C1 | C2 | H7 | 0.2° | 0.1° |
| H5 | C7 | C8 | H6 | 0.5° | 0.0° |
| H7 | C2 | C3 | H8 | 0.4° | 0.4° |
