A1DOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | C3 | sing | 1.42Å | 1.39Å | |
| N1 | O2 | sing | 1.21Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | |
| O2 | C2 | sing | 1.34Å | 1.36Å | |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O3 | sing | 1.35Å | 1.32Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 125.0° | 127.1° |
| O1 | C1 | C3 | 127.2° | 127.1° |
| N1 | C1 | C3 | 107.8° | 105.8° |
| C1 | N1 | O2 | 109.2° | 111.3° |
| C1 | N1 | H1 | 125.4° | 124.4° |
| C1 | C3 | C4 | 126.3° | 128.1° |
| C1 | C3 | C2 | 107.9° | 103.7° |
| N1 | O2 | C2 | 106.4° | 112.4° |
| O2 | N1 | H1 | 125.4° | 124.3° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.1° |
| C5 | C4 | C9 | 118.4° | 119.7° |
| C4 | C5 | H3 | 119.5° | 120.1° |
| C6 | C7 | C8 | 119.7° | 120.3° |
| C7 | C6 | H4 | 119.9° | 119.9° |
| C6 | C7 | H5 | 120.2° | 119.9° |
| C4 | C3 | C2 | 125.8° | 128.2° |
| C3 | C4 | C9 | 120.3° | 120.2° |
| C3 | C2 | O2 | 108.7° | 106.8° |
| C3 | C2 | O3 | 132.1° | 126.6° |
| O2 | C2 | O3 | 119.2° | 126.6° |
| C4 | C9 | C8 | 120.1° | 119.9° |
| C4 | C9 | H7 | 120.0° | 120.1° |
| C2 | O3 | H8 | 109.5° | 114.0° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C8 | C7 | H5 | 120.2° | 119.9° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C9 | C8 | H6 | 119.6° | 119.9° |
| C8 | C9 | H7 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C3 | 178.8° | 179.8° |
| O1 | C1 | N1 | O2 | 179.9° | 180.0° |
| O1 | C1 | C3 | C4 | 0.9° | 0.0° |
| O1 | C1 | C3 | C2 | 179.9° | 179.9° |
| O1 | C1 | N1 | H1 | 0.2° | 0.1° |
| C1 | N1 | O2 | H1 | 180.0° | 179.9° |
| N1 | C1 | C3 | C4 | 179.7° | 179.7° |
| N1 | C1 | C3 | C2 | 1.3° | 0.3° |
| C1 | N1 | O2 | C2 | 0.3° | 0.0° |
| C3 | C1 | N1 | O2 | 1.0° | 0.2° |
| C1 | C3 | C4 | C5 | 1.6° | 115.3° |
| C1 | C3 | C4 | C2 | 178.8° | 179.9° |
| C1 | C3 | C2 | O2 | 1.1° | 0.3° |
| C1 | C3 | C4 | C9 | 176.7° | 65.0° |
| C1 | C3 | C2 | O3 | 179.9° | 180.0° |
| C3 | C1 | N1 | H1 | 179.0° | 179.8° |
| N1 | O2 | C2 | C3 | 0.5° | 0.2° |
| N1 | O2 | C2 | O3 | 179.5° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.3° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H5 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | C9 | 178.3° | 179.7° |
| C5 | C4 | C3 | C2 | 179.6° | 64.6° |
| C5 | C4 | C9 | C8 | 0.7° | 0.6° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C9 | H7 | 179.3° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.3° |
| C7 | C6 | C5 | H3 | 179.5° | 179.9° |
| C6 | C7 | C8 | H6 | 178.8° | 180.0° |
| C4 | C3 | C2 | O2 | 179.9° | 179.7° |
| C4 | C3 | C2 | O3 | 1.1° | 0.0° |
| C3 | C4 | C9 | C8 | 177.7° | 179.7° |
| C3 | C4 | C5 | H3 | 1.4° | 0.1° |
| C3 | C4 | C9 | H7 | 2.3° | 0.0° |
| C3 | C2 | O2 | O3 | 179.0° | 179.7° |
| C2 | C3 | C4 | C9 | 2.1° | 115.1° |
| C3 | C2 | O3 | H8 | 178.7° | 179.8° |
| C2 | O2 | N1 | H1 | 179.7° | 179.9° |
| O2 | C2 | O3 | H8 | 0.0° | 0.1° |
| C4 | C9 | C8 | C7 | 1.4° | 0.6° |
| C4 | C9 | C8 | H7 | 180.0° | 179.7° |
| C9 | C4 | C5 | H3 | 179.7° | 179.8° |
| C4 | C9 | C8 | H6 | 178.6° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H7 | 178.6° | 179.7° |
| C9 | C8 | C7 | H5 | 178.8° | 179.7° |
| H3 | C5 | C6 | H4 | 0.5° | 0.1° |
| H4 | C6 | C7 | H5 | 0.2° | 0.1° |
| H5 | C7 | C8 | H6 | 1.2° | 0.1° |
| H6 | C8 | C9 | H7 | 1.4° | 0.0° |
