A1JDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C6 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | C9 | 121.9° | 121.6° |
| O2 | C8 | C7 | 121.2° | 121.6° |
| C9 | C8 | C7 | 116.9° | 116.8° |
| C8 | C9 | C10 | 113.7° | 107.6° |
| C8 | C9 | H9 | 108.4° | 109.8° |
| C8 | C9 | H10 | 108.4° | 109.8° |
| C8 | C7 | C6 | 115.8° | 109.6° |
| C8 | C7 | H7 | 107.9° | 109.5° |
| C8 | C7 | H8 | 107.9° | 109.4° |
| C9 | C10 | C11 | 113.2° | 111.4° |
| C10 | C9 | H9 | 108.4° | 109.8° |
| C10 | C9 | H10 | 108.4° | 109.8° |
| C9 | C10 | H11 | 108.5° | 109.1° |
| C9 | C10 | H12 | 108.6° | 109.1° |
| C7 | C6 | C11 | 121.7° | 122.9° |
| C7 | C6 | C5 | 119.1° | 117.2° |
| C6 | C7 | H7 | 107.9° | 109.5° |
| C6 | C7 | H8 | 107.9° | 109.5° |
| C10 | C11 | C6 | 121.7° | 123.7° |
| C10 | C11 | C2 | 118.9° | 117.0° |
| C11 | C10 | H11 | 108.6° | 109.1° |
| C11 | C10 | H12 | 108.5° | 109.1° |
| C11 | C6 | C5 | 119.1° | 119.8° |
| C6 | C11 | C2 | 119.4° | 119.3° |
| C6 | C5 | C4 | 120.8° | 120.8° |
| C6 | C5 | H6 | 119.6° | 119.6° |
| C11 | C2 | O1 | 114.8° | 119.6° |
| C11 | C2 | C3 | 121.1° | 120.7° |
| C5 | C4 | C3 | 120.5° | 119.7° |
| C5 | C4 | H5 | 119.8° | 120.2° |
| C4 | C5 | H6 | 119.6° | 119.7° |
| O1 | C2 | C3 | 124.1° | 119.7° |
| C2 | O1 | C1 | 118.5° | 117.0° |
| C2 | C3 | C4 | 119.1° | 119.7° |
| C2 | C3 | H4 | 120.5° | 120.2° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| C4 | C3 | H4 | 120.4° | 120.1° |
| C3 | C4 | H5 | 119.7° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.9° |
| H11 | C10 | H12 | 109.4° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | C9 | C7 | 177.0° | 180.0° |
| O2 | C8 | C9 | C10 | 136.3° | 117.8° |
| O2 | C8 | C7 | C6 | 157.8° | 137.7° |
| O2 | C8 | C7 | H7 | 36.9° | 102.2° |
| O2 | C8 | C7 | H8 | 81.3° | 17.7° |
| O2 | C8 | C9 | H9 | 103.1° | 122.7° |
| O2 | C8 | C9 | H10 | 15.7° | 1.7° |
| C8 | C9 | C10 | H9 | 120.6° | 119.5° |
| C8 | C9 | C10 | H10 | 120.6° | 119.5° |
| C9 | C8 | C7 | C6 | 25.2° | 42.3° |
| C8 | C9 | C10 | C11 | 44.1° | 47.7° |
| C9 | C8 | C7 | H7 | 146.1° | 77.8° |
| C9 | C8 | C7 | H8 | 95.7° | 162.4° |
| C8 | C9 | H9 | H10 | 118.1° | 121.0° |
| C8 | C9 | C10 | H11 | 164.7° | 168.2° |
| C8 | C9 | C10 | H12 | 76.4° | 72.8° |
| C7 | C8 | C9 | C10 | 46.7° | 62.3° |
| C8 | C7 | C6 | H7 | 120.9° | 120.0° |
| C8 | C7 | C6 | H8 | 120.9° | 120.0° |
| C8 | C7 | C6 | C11 | 2.7° | 11.0° |
| C8 | C7 | C6 | C5 | 177.8° | 169.4° |
| C8 | C7 | H7 | H8 | 117.1° | 119.9° |
| C7 | C8 | C9 | H9 | 73.9° | 57.3° |
| C7 | C8 | C9 | H10 | 167.3° | 178.3° |
| C9 | C10 | C11 | H11 | 120.6° | 120.5° |
| C9 | C10 | C11 | H12 | 120.6° | 120.5° |
| C9 | C10 | C11 | C6 | 23.0° | 21.6° |
| C9 | C10 | C11 | C2 | 159.2° | 158.7° |
| C10 | C9 | H9 | H10 | 118.1° | 120.9° |
| C9 | C10 | H11 | H12 | 118.3° | 119.1° |
| C7 | C6 | C11 | C10 | 2.1° | 2.1° |
| C7 | C6 | C11 | C5 | 179.5° | 179.6° |
| C7 | C6 | C11 | C2 | 179.9° | 178.3° |
| C7 | C6 | C5 | C4 | 180.0° | 178.8° |
| C7 | C6 | C5 | H6 | 0.0° | 1.2° |
| C6 | C7 | H7 | H8 | 117.1° | 120.0° |
| C10 | C11 | C6 | C2 | 177.8° | 179.7° |
| C10 | C11 | C6 | C5 | 178.4° | 178.3° |
| C10 | C11 | C2 | O1 | 1.4° | 1.0° |
| C10 | C11 | C2 | C3 | 178.1° | 178.6° |
| C11 | C10 | C9 | H9 | 76.5° | 71.8° |
| C11 | C10 | C9 | H10 | 164.8° | 167.2° |
| C11 | C10 | H11 | H12 | 118.3° | 119.1° |
| C11 | C6 | C5 | C4 | 0.5° | 0.8° |
| C6 | C11 | C2 | O1 | 179.3° | 179.2° |
| C6 | C11 | C2 | C3 | 0.2° | 1.1° |
| C11 | C6 | C5 | H6 | 179.6° | 179.1° |
| C11 | C6 | C7 | H7 | 123.6° | 109.0° |
| C11 | C6 | C7 | H8 | 118.2° | 131.0° |
| C6 | C11 | C10 | H11 | 143.5° | 142.0° |
| C6 | C11 | C10 | H12 | 97.6° | 98.9° |
| C5 | C6 | C11 | C2 | 0.6° | 1.4° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 56.9° | 70.6° |
| C5 | C6 | C7 | H8 | 61.3° | 49.3° |
| C11 | C2 | O1 | C3 | 179.5° | 179.7° |
| C11 | C2 | O1 | C1 | 171.6° | 179.7° |
| C11 | C2 | C3 | C4 | 0.4° | 0.3° |
| C11 | C2 | C3 | H4 | 179.6° | 179.7° |
| C2 | C11 | C10 | H11 | 38.6° | 38.3° |
| C2 | C11 | C10 | H12 | 80.2° | 80.8° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 179.4° | 179.7° |
| O1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.2° | 0.1° |
| C3 | C2 | O1 | C1 | 7.9° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 179.5° | 179.8° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C3 | C4 | H5 | 0.5° | 0.2° |
| H5 | C4 | C5 | H6 | 0.1° | 0.1° |
| H9 | C9 | C10 | H11 | 44.1° | 48.7° |
| H9 | C9 | C10 | H12 | 162.9° | 167.7° |
| H10 | C9 | C10 | H11 | 74.7° | 72.3° |
| H10 | C9 | C10 | H12 | 44.2° | 46.7° |
