A1EFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C8 | O2 | sing | 1.44Å | 1.47Å | |
| C9 | C6 | sing | 1.52Å | 1.51Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | O2 | 107.7° | 102.8° |
| C8 | C9 | C6 | 102.3° | 101.9° |
| C9 | C8 | H3 | 109.9° | 110.8° |
| C9 | C8 | H4 | 109.9° | 110.7° |
| C8 | C9 | H8 | 111.3° | 110.9° |
| C8 | C9 | H9 | 111.2° | 111.0° |
| C8 | O2 | C7 | 106.1° | 109.2° |
| O2 | C8 | H3 | 109.9° | 110.7° |
| O2 | C8 | H4 | 109.9° | 110.8° |
| C9 | C6 | C7 | 108.0° | 107.1° |
| C9 | C6 | C5 | 131.1° | 132.2° |
| C6 | C9 | H8 | 111.2° | 110.9° |
| C6 | C9 | H9 | 111.3° | 111.0° |
| O2 | C7 | C6 | 113.8° | 111.2° |
| O2 | C7 | C2 | 124.1° | 129.9° |
| C6 | C7 | C2 | 122.1° | 118.9° |
| C7 | C6 | C5 | 120.9° | 120.8° |
| C7 | C2 | C1 | 121.5° | 119.9° |
| C7 | C2 | C3 | 116.7° | 120.2° |
| C6 | C5 | C4 | 117.9° | 120.0° |
| C6 | C5 | H2 | 121.0° | 120.0° |
| C2 | C1 | O1 | 112.5° | 109.4° |
| C1 | C2 | C3 | 121.7° | 119.9° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C2 | C1 | H6 | 108.7° | 109.5° |
| O1 | C1 | H5 | 108.7° | 109.5° |
| O1 | C1 | H6 | 108.7° | 109.4° |
| C1 | O1 | H10 | 109.5° | 113.9° |
| C2 | C3 | C4 | 121.8° | 120.3° |
| C2 | C3 | H7 | 119.1° | 119.8° |
| C5 | C4 | C3 | 120.6° | 119.8° |
| C5 | C4 | H1 | 119.7° | 120.1° |
| C4 | C5 | H2 | 121.0° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.1° |
| C4 | C3 | H7 | 119.1° | 119.8° |
| H3 | C8 | H4 | 109.5° | 110.8° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O2 | H3 | 119.7° | 118.4° |
| C9 | C8 | O2 | H4 | 119.7° | 118.3° |
| C8 | C9 | C6 | H8 | 118.9° | 118.1° |
| C8 | C9 | C6 | H9 | 118.8° | 118.2° |
| C9 | C8 | O2 | C7 | 13.9° | 27.9° |
| C8 | C9 | C6 | C7 | 8.9° | 15.1° |
| C8 | C9 | C6 | C5 | 172.4° | 164.4° |
| C9 | C8 | H3 | H4 | 120.8° | 123.3° |
| C8 | C9 | H8 | H9 | 123.3° | 123.7° |
| O2 | C8 | C9 | C6 | 13.8° | 25.2° |
| C8 | O2 | C7 | C6 | 8.4° | 19.4° |
| C8 | O2 | C7 | C2 | 171.2° | 161.2° |
| O2 | C8 | H3 | H4 | 120.8° | 123.3° |
| O2 | C8 | C9 | H8 | 105.1° | 92.9° |
| O2 | C8 | C9 | H9 | 132.6° | 143.4° |
| C9 | C6 | C7 | O2 | 0.6° | 1.5° |
| C9 | C6 | C7 | C5 | 178.8° | 179.6° |
| C9 | C6 | C7 | C2 | 179.8° | 179.0° |
| C9 | C6 | C5 | C4 | 179.3° | 179.1° |
| C9 | C6 | C5 | H2 | 0.7° | 0.9° |
| C6 | C9 | C8 | H3 | 106.0° | 143.6° |
| C6 | C9 | C8 | H4 | 133.5° | 93.1° |
| C6 | C9 | H8 | H9 | 123.3° | 123.7° |
| O2 | C7 | C6 | C2 | 179.6° | 179.5° |
| O2 | C7 | C6 | C5 | 179.5° | 178.9° |
| O2 | C7 | C2 | C1 | 0.2° | 1.0° |
| O2 | C7 | C2 | C3 | 179.9° | 179.3° |
| C7 | O2 | C8 | H3 | 105.9° | 146.3° |
| C7 | O2 | C8 | H4 | 133.6° | 90.4° |
| C6 | C7 | C2 | C1 | 179.3° | 179.6° |
| C6 | C7 | C2 | C3 | 0.6° | 0.1° |
| C7 | C6 | C5 | C4 | 0.7° | 0.4° |
| C7 | C6 | C5 | H2 | 179.3° | 179.6° |
| C7 | C6 | C9 | H8 | 109.9° | 103.0° |
| C7 | C6 | C9 | H9 | 127.8° | 133.3° |
| C2 | C7 | C6 | C5 | 0.9° | 0.6° |
| C7 | C2 | C1 | C3 | 179.9° | 179.8° |
| C7 | C2 | C1 | O1 | 149.5° | 180.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.5° |
| C7 | C2 | C1 | H5 | 90.1° | 60.0° |
| C7 | C2 | C1 | H6 | 29.1° | 60.1° |
| C7 | C2 | C3 | H7 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C6 | C9 | H8 | 68.8° | 77.4° |
| C5 | C6 | C9 | H9 | 53.5° | 46.2° |
| C2 | C1 | O1 | H5 | 120.4° | 120.1° |
| C2 | C1 | O1 | H6 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 179.7° | 179.7° |
| C2 | C1 | H5 | H6 | 118.6° | 120.0° |
| C1 | C2 | C3 | H7 | 0.3° | 0.2° |
| C2 | C1 | O1 | H10 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 30.6° | 0.2° |
| O1 | C1 | H5 | H6 | 118.6° | 119.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.7° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | H1 | 180.0° | 179.5° |
| C3 | C2 | C1 | H5 | 89.8° | 120.3° |
| C3 | C2 | C1 | H6 | 151.0° | 119.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 179.7° | 179.7° |
| H1 | C4 | C5 | H2 | 0.3° | 0.0° |
| H1 | C4 | C3 | H7 | 0.0° | 0.0° |
| H3 | C8 | C9 | H8 | 135.2° | 25.4° |
| H3 | C8 | C9 | H9 | 12.9° | 98.2° |
| H4 | C8 | C9 | H8 | 14.6° | 148.7° |
| H4 | C8 | C9 | H9 | 107.7° | 25.1° |
| H5 | C1 | O1 | H10 | 59.5° | 59.9° |
| H6 | C1 | O1 | H10 | 59.6° | 60.0° |
