A1EJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C5 | sing | 1.43Å | 1.45Å | |
| O3 | C4 | sing | 1.43Å | 1.43Å | |
| C7 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| O1 | C3 | sing | 1.34Å | 1.33Å | |
| O1 | C2 | sing | 1.45Å | 1.46Å | |
| C3 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | C7 | 120.3° | 120.1° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C11 | C10 | H6 | 120.1° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C12 | C7 | C5 | 120.3° | 120.0° |
| C12 | C7 | C8 | 119.0° | 120.0° |
| C7 | C12 | H11 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H6 | 120.1° | 120.0° |
| C10 | C9 | H14 | 119.9° | 120.0° |
| C5 | O3 | C4 | 61.5° | 64.7° |
| O3 | C5 | C7 | 113.6° | 117.8° |
| O3 | C5 | C4 | 58.8° | 57.6° |
| O3 | C5 | C6 | 115.7° | 117.8° |
| O3 | C4 | C5 | 59.7° | 57.7° |
| O3 | C4 | C3 | 114.3° | 117.8° |
| O3 | C4 | H1 | 117.0° | 117.8° |
| C5 | C7 | C8 | 120.7° | 120.0° |
| C7 | C5 | C4 | 119.9° | 117.8° |
| C7 | C5 | C6 | 114.8° | 115.8° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C8 | C9 | H14 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 117.7° |
| C5 | C4 | C3 | 121.9° | 117.8° |
| C5 | C4 | H1 | 116.2° | 117.7° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C4 | C3 | O1 | 111.0° | 120.0° |
| C4 | C3 | O2 | 124.3° | 120.0° |
| C3 | C4 | H1 | 115.8° | 115.7° |
| C3 | O1 | C2 | 116.5° | 116.9° |
| O1 | C3 | O2 | 124.7° | 120.0° |
| O1 | C2 | C1 | 108.5° | 109.4° |
| O1 | C2 | H12 | 109.7° | 109.5° |
| O1 | C2 | H13 | 109.7° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.7° | 109.4° |
| C1 | C2 | H13 | 109.7° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.4° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C11 | C12 | C7 | C5 | 179.9° | 180.0° |
| C11 | C12 | C7 | C8 | 0.1° | 0.3° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H14 | 179.9° | 180.0° |
| C12 | C7 | C5 | O3 | 28.0° | 95.7° |
| C12 | C7 | C5 | C8 | 179.7° | 179.8° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C12 | C7 | C5 | C4 | 94.5° | 29.7° |
| C12 | C7 | C5 | C6 | 108.3° | 117.2° |
| C12 | C7 | C8 | H5 | 179.9° | 179.7° |
| C7 | C12 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 179.9° | 179.7° |
| O3 | C5 | C7 | C4 | 66.4° | 66.0° |
| O3 | C5 | C7 | C6 | 136.3° | 147.1° |
| O3 | C5 | C7 | C8 | 151.7° | 84.1° |
| O3 | C5 | C4 | C6 | 103.1° | 106.9° |
| C5 | O3 | C4 | C3 | 114.0° | 106.9° |
| C5 | O3 | C4 | H1 | 106.1° | 106.8° |
| O3 | C5 | C6 | H2 | 180.0° | 5.9° |
| O3 | C5 | C6 | H3 | 60.0° | 114.0° |
| O3 | C5 | C6 | H4 | 60.0° | 126.0° |
| O3 | C4 | C3 | H1 | 140.4° | 147.0° |
| O3 | C4 | C3 | O1 | 54.3° | 132.5° |
| O3 | C4 | C3 | O2 | 126.8° | 47.5° |
| C5 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C5 | C4 | C6 | 155.8° | 146.3° |
| C7 | C5 | C4 | C3 | 157.5° | 146.3° |
| C7 | C5 | C4 | H1 | 6.3° | 0.0° |
| C7 | C5 | C6 | H2 | 44.6° | 153.0° |
| C7 | C5 | C6 | H3 | 164.6° | 33.1° |
| C7 | C5 | C6 | H4 | 75.4° | 86.9° |
| C5 | C7 | C8 | H5 | 0.1° | 0.1° |
| C5 | C7 | C12 | H11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C5 | C4 | 85.3° | 150.1° |
| C8 | C7 | C5 | C6 | 72.0° | 63.0° |
| C8 | C7 | C12 | H11 | 179.9° | 179.8° |
| C7 | C8 | C9 | H14 | 180.0° | 179.8° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 151.4° | 146.9° |
| C5 | C4 | C3 | O1 | 122.5° | 66.3° |
| C5 | C4 | C3 | O2 | 58.6° | 113.6° |
| C4 | C5 | C6 | H2 | 112.4° | 60.0° |
| C4 | C5 | C6 | H3 | 7.6° | 180.0° |
| C4 | C5 | C6 | H4 | 127.6° | 60.0° |
| C6 | C5 | C4 | C3 | 1.7° | 0.0° |
| C6 | C5 | C4 | H1 | 149.5° | 146.2° |
| C5 | C6 | H2 | H3 | 120.0° | 119.9° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C4 | C3 | O1 | O2 | 178.8° | 179.9° |
| C4 | C3 | O1 | C2 | 178.0° | 180.0° |
| C3 | O1 | C2 | C1 | 148.3° | 180.0° |
| O1 | C3 | C4 | H1 | 86.1° | 80.6° |
| C3 | O1 | C2 | H12 | 91.8° | 60.1° |
| C3 | O1 | C2 | H13 | 28.5° | 60.0° |
| C2 | O1 | C3 | O2 | 0.8° | 0.1° |
| O1 | C2 | C1 | H12 | 119.8° | 120.0° |
| O1 | C2 | C1 | H13 | 119.9° | 120.1° |
| O1 | C2 | C1 | H7 | 180.0° | 180.0° |
| O1 | C2 | C1 | H8 | 60.0° | 60.0° |
| O1 | C2 | C1 | H9 | 60.0° | 60.1° |
| O1 | C2 | H12 | H13 | 120.5° | 120.1° |
| O2 | C3 | C4 | H1 | 92.8° | 99.5° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C1 | C2 | H12 | H13 | 120.4° | 120.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.1° |
| H5 | C8 | C9 | H14 | 0.0° | 0.3° |
| H6 | C10 | C11 | H10 | 0.1° | 0.0° |
| H6 | C10 | C9 | H14 | 0.1° | 0.3° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H12 | 60.1° | 60.0° |
| H7 | C1 | C2 | H13 | 60.1° | 60.0° |
| H8 | C1 | C2 | H12 | 179.9° | 59.9° |
| H8 | C1 | C2 | H13 | 59.9° | 179.9° |
| H9 | C1 | C2 | H12 | 59.8° | 180.0° |
| H9 | C1 | C2 | H13 | 179.9° | 60.0° |
| H10 | C11 | C12 | H11 | 0.0° | 0.0° |
