4MA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.35Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | O2 | doub | 1.21Å | 1.25Å | |
| C7 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C8 | sing | 1.51Å | 1.37Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | HO1 | 109.5° | 120.0° |
| O1 | C7 | O2 | 119.6° | 120.0° |
| O1 | C7 | C1 | 120.8° | 120.0° |
| O2 | C7 | C1 | 119.6° | 120.0° |
| C7 | C1 | C2 | 120.9° | 120.2° |
| C7 | C1 | C6 | 119.0° | 120.1° |
| C2 | C1 | C6 | 120.2° | 119.7° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C3 | C4 | C8 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.3° |
| C8 | C4 | C5 | 118.9° | 119.9° |
| C4 | C8 | H81 | 109.5° | 109.5° |
| C4 | C8 | H82 | 109.4° | 109.5° |
| C4 | C8 | H83 | 109.5° | 109.5° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | H5 | 120.1° | 119.9° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C1 | 179.2° | 180.0° |
| O1 | C7 | C1 | C2 | 7.9° | 0.0° |
| O1 | C7 | C1 | C6 | 172.5° | 180.0° |
| HO1 | O1 | C7 | O2 | 0.0° | 0.0° |
| HO1 | O1 | C7 | C1 | 179.2° | 180.0° |
| O2 | C7 | C1 | C2 | 171.4° | 180.0° |
| O2 | C7 | C1 | C6 | 8.3° | 0.0° |
| C7 | C1 | C2 | C6 | 179.7° | 180.0° |
| C7 | C1 | C2 | C3 | 179.8° | 179.8° |
| C7 | C1 | C2 | H2 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.6° | 180.0° |
| C7 | C1 | C6 | H6 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C8 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| H2 | C2 | C3 | C4 | 179.8° | 179.7° |
| H2 | C2 | C3 | H3 | 0.2° | 0.2° |
| C3 | C4 | C8 | C5 | 179.8° | 179.7° |
| C3 | C4 | C8 | H81 | 161.4° | 90.3° |
| C3 | C4 | C8 | H82 | 41.4° | 29.7° |
| C3 | C4 | C8 | H83 | 78.6° | 149.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| H3 | C3 | C4 | C8 | 0.1° | 0.3° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| C4 | C8 | H81 | H82 | 120.0° | 120.0° |
| C4 | C8 | H81 | H83 | 120.0° | 120.0° |
| C4 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C4 | C5 | C6 | 180.0° | 180.0° |
| C8 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C4 | C8 | H81 | 18.4° | 90.0° |
| C5 | C4 | C8 | H82 | 138.4° | 150.0° |
| C5 | C4 | C8 | H83 | 101.6° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
