E4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O1 | sing | 1.45Å | 1.44Å | |
| O1 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C9 | sing | 1.47Å | 1.40Å | |
| C5 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | O1 | 112.9° | 109.5° |
| C6 | C1 | H1 | 109.5° | 109.5° |
| C6 | C1 | H2 | 109.4° | 109.5° |
| C6 | C1 | H3 | 109.5° | 109.5° |
| C1 | C6 | H4 | 108.6° | 109.5° |
| C1 | C6 | H5 | 108.6° | 109.5° |
| C6 | O1 | C7 | 112.0° | 117.0° |
| O1 | C6 | H4 | 108.6° | 109.5° |
| O1 | C6 | H5 | 108.6° | 109.5° |
| O1 | C7 | O2 | 123.9° | 120.0° |
| O1 | C7 | C9 | 116.4° | 120.0° |
| O2 | C7 | C9 | 119.7° | 120.0° |
| C7 | C9 | C5 | 119.3° | 120.1° |
| C7 | C9 | C4 | 120.4° | 120.1° |
| C9 | C5 | C3 | 120.1° | 119.9° |
| C5 | C9 | C4 | 120.2° | 119.8° |
| C9 | C5 | H10 | 119.9° | 120.0° |
| C5 | C3 | C8 | 119.4° | 120.1° |
| C5 | C3 | H9 | 120.3° | 119.9° |
| C3 | C5 | H10 | 119.9° | 120.1° |
| C9 | C4 | C2 | 119.7° | 119.9° |
| C9 | C4 | H6 | 120.2° | 120.1° |
| C3 | C8 | C2 | 120.6° | 120.2° |
| C3 | C8 | O3 | 119.3° | 119.9° |
| C8 | C3 | H9 | 120.3° | 120.0° |
| C4 | C2 | C8 | 119.8° | 120.1° |
| C2 | C4 | H6 | 120.1° | 120.0° |
| C4 | C2 | H7 | 120.1° | 120.0° |
| C2 | C8 | O3 | 120.0° | 119.9° |
| C8 | C2 | H7 | 120.1° | 119.9° |
| C8 | O3 | H8 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | O1 | H4 | 120.5° | 120.0° |
| C1 | C6 | O1 | H5 | 120.5° | 120.0° |
| C1 | C6 | O1 | C7 | 91.2° | 180.0° |
| C6 | C1 | H1 | H2 | 120.0° | 120.0° |
| C6 | C1 | H1 | H3 | 120.0° | 120.0° |
| C6 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C6 | H4 | H5 | 118.5° | 120.0° |
| C6 | O1 | C7 | O2 | 61.8° | 0.0° |
| C6 | O1 | C7 | C9 | 120.9° | 180.0° |
| O1 | C6 | C1 | H1 | 180.0° | 60.0° |
| O1 | C6 | C1 | H2 | 60.0° | 60.0° |
| O1 | C6 | C1 | H3 | 60.0° | 180.0° |
| O1 | C6 | H4 | H5 | 118.4° | 120.0° |
| O1 | C7 | O2 | C9 | 177.3° | 180.0° |
| O1 | C7 | C9 | C5 | 84.1° | 0.3° |
| O1 | C7 | C9 | C4 | 97.6° | 180.0° |
| C7 | O1 | C6 | H4 | 148.3° | 60.0° |
| C7 | O1 | C6 | H5 | 29.3° | 60.0° |
| O2 | C7 | C9 | C5 | 93.4° | 179.7° |
| O2 | C7 | C9 | C4 | 84.9° | 0.1° |
| C7 | C9 | C5 | C4 | 178.2° | 179.8° |
| C7 | C9 | C5 | C3 | 178.9° | 179.7° |
| C7 | C9 | C4 | C2 | 178.9° | 180.0° |
| C7 | C9 | C4 | H6 | 1.1° | 0.0° |
| C7 | C9 | C5 | H10 | 1.0° | 0.0° |
| C9 | C5 | C3 | H10 | 180.0° | 179.7° |
| C9 | C5 | C3 | C8 | 0.3° | 0.6° |
| C5 | C9 | C4 | C2 | 0.7° | 0.2° |
| C5 | C9 | C4 | H6 | 179.3° | 179.7° |
| C9 | C5 | C3 | H9 | 179.7° | 179.7° |
| C3 | C5 | C9 | C4 | 0.7° | 0.5° |
| C5 | C3 | C8 | H9 | 180.0° | 179.7° |
| C5 | C3 | C8 | C2 | 0.1° | 0.3° |
| C5 | C3 | C8 | O3 | 179.7° | 179.7° |
| C9 | C4 | C2 | H6 | 180.0° | 180.0° |
| C9 | C4 | C2 | C8 | 0.3° | 0.0° |
| C9 | C4 | C2 | H7 | 179.6° | 179.9° |
| C4 | C9 | C5 | H10 | 179.3° | 179.8° |
| C3 | C8 | C2 | C4 | 0.0° | 0.0° |
| C3 | C8 | C2 | O3 | 179.7° | 179.9° |
| C3 | C8 | C2 | H7 | 180.0° | 180.0° |
| C3 | C8 | O3 | H8 | 180.0° | 90.0° |
| C8 | C3 | C5 | H10 | 179.7° | 179.7° |
| C4 | C2 | C8 | H7 | 180.0° | 179.9° |
| C4 | C2 | C8 | O3 | 179.7° | 180.0° |
| C8 | C2 | C4 | H6 | 179.7° | 180.0° |
| C2 | C8 | O3 | H8 | 0.3° | 90.0° |
| C2 | C8 | C3 | H9 | 179.9° | 180.0° |
| O3 | C8 | C2 | H7 | 0.3° | 0.1° |
| O3 | C8 | C3 | H9 | 0.3° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C6 | H4 | 59.5° | 60.0° |
| H1 | C1 | C6 | H5 | 59.5° | 180.0° |
| H2 | C1 | C6 | H4 | 60.5° | 180.0° |
| H2 | C1 | C6 | H5 | 179.5° | 60.0° |
| H3 | C1 | C6 | H4 | 179.5° | 60.0° |
| H3 | C1 | C6 | H5 | 60.5° | 60.0° |
| H6 | C4 | C2 | H7 | 0.4° | 0.0° |
| H9 | C3 | C5 | H10 | 0.3° | 0.0° |
