A1J27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O2 | sing | 1.43Å | 1.52Å | |
| O2 | C3 | sing | 1.36Å | 1.43Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.31Å | 1.49Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O2 | C3 | 133.4° | 117.0° |
| O2 | C11 | H9 | 109.5° | 109.5° |
| O2 | C11 | H10 | 109.4° | 109.5° |
| O2 | C11 | H11 | 109.5° | 109.5° |
| O2 | C3 | C4 | 125.1° | 120.1° |
| O2 | C3 | C2 | 117.1° | 120.1° |
| C3 | C4 | C5 | 122.3° | 120.0° |
| C4 | C3 | C2 | 117.8° | 119.8° |
| C3 | C4 | H1 | 118.9° | 119.9° |
| C4 | C5 | C8 | 122.7° | 119.9° |
| C4 | C5 | C6 | 117.4° | 120.1° |
| C5 | C4 | H1 | 118.8° | 120.0° |
| C3 | C2 | O1 | 111.1° | 120.1° |
| C3 | C2 | C7 | 120.2° | 119.9° |
| C5 | C8 | C9 | 114.0° | 109.5° |
| C8 | C5 | C6 | 119.9° | 120.0° |
| C5 | C8 | H4 | 108.3° | 109.4° |
| C5 | C8 | H5 | 108.3° | 109.5° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H4 | 108.3° | 109.5° |
| C9 | C8 | H5 | 108.3° | 109.5° |
| C8 | C9 | H12 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.2° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C9 | C10 | H7 | 120.0° | 120.0° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| O1 | C2 | C7 | 128.7° | 120.1° |
| C2 | O1 | C1 | 122.7° | 117.0° |
| C2 | C7 | C6 | 122.0° | 120.0° |
| C2 | C7 | H3 | 119.0° | 120.0° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| O1 | C1 | H15 | 109.5° | 109.5° |
| O1 | C1 | H16 | 109.5° | 109.5° |
| C7 | C6 | H2 | 119.9° | 119.9° |
| C6 | C7 | H3 | 119.0° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 120.0° | 120.0° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.4° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O2 | C3 | C4 | 134.7° | 0.0° |
| C11 | O2 | C3 | C2 | 45.7° | 180.0° |
| O2 | C11 | H9 | H10 | 120.0° | 120.0° |
| O2 | C11 | H9 | H11 | 120.0° | 119.9° |
| O2 | C11 | H10 | H11 | 120.0° | 120.0° |
| O2 | C3 | C4 | C2 | 179.6° | 180.0° |
| O2 | C3 | C4 | C5 | 179.8° | 179.9° |
| O2 | C3 | C2 | O1 | 1.2° | 0.0° |
| O2 | C3 | C2 | C7 | 179.5° | 180.0° |
| O2 | C3 | C4 | H1 | 0.2° | 0.3° |
| C3 | O2 | C11 | H9 | 180.0° | 60.1° |
| C3 | O2 | C11 | H10 | 60.0° | 60.0° |
| C3 | O2 | C11 | H11 | 60.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C8 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | O1 | 179.2° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C8 | C6 | 179.5° | 180.0° |
| C4 | C5 | C8 | C9 | 72.5° | 90.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C8 | H4 | 48.2° | 150.0° |
| C4 | C5 | C8 | H5 | 166.9° | 30.0° |
| C3 | C2 | O1 | C7 | 179.3° | 180.0° |
| C3 | C2 | O1 | C1 | 172.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C7 | H3 | 179.5° | 180.0° |
| C5 | C8 | C9 | H4 | 120.7° | 120.0° |
| C5 | C8 | C9 | H5 | 120.7° | 120.0° |
| C5 | C8 | C9 | C10 | 142.3° | 125.0° |
| C8 | C5 | C6 | C7 | 179.5° | 180.0° |
| C8 | C5 | C4 | H1 | 0.2° | 0.3° |
| C8 | C5 | C6 | H2 | 0.5° | 0.1° |
| C5 | C8 | H4 | H5 | 117.9° | 120.0° |
| C5 | C8 | C9 | H12 | 37.7° | 55.0° |
| C9 | C8 | C5 | C6 | 107.0° | 90.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | H4 | H5 | 117.9° | 120.0° |
| C8 | C9 | C10 | H6 | 0.0° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H3 | 179.6° | 180.0° |
| C6 | C5 | C8 | H4 | 132.4° | 30.0° |
| C6 | C5 | C8 | H5 | 13.7° | 150.0° |
| C10 | C9 | C8 | H4 | 97.1° | 5.0° |
| C10 | C9 | C8 | H5 | 21.6° | 115.0° |
| C9 | C10 | H6 | H7 | 180.0° | 179.9° |
| O1 | C2 | C7 | C6 | 178.8° | 180.0° |
| O1 | C2 | C7 | H3 | 1.2° | 0.0° |
| C2 | O1 | C1 | H14 | 180.0° | 60.0° |
| C2 | O1 | C1 | H15 | 60.0° | 60.0° |
| C2 | O1 | C1 | H16 | 60.0° | 180.0° |
| C7 | C2 | O1 | C1 | 6.6° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | H2 | 179.6° | 180.0° |
| O1 | C1 | H14 | H15 | 120.0° | 120.0° |
| O1 | C1 | H14 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 0.4° | 0.1° |
| H4 | C8 | C9 | H12 | 83.0° | 175.0° |
| H5 | C8 | C9 | H12 | 158.4° | 65.0° |
| H6 | C10 | C9 | H12 | 180.0° | 180.0° |
| H7 | C10 | C9 | H12 | 0.0° | 0.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
