A1L2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O5 | sing | 1.36Å | 1.40Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.34Å | |
| C6 | C9 | sing | 1.47Å | 1.42Å | |
| O1 | C7 | sing | 1.34Å | 1.32Å | |
| C7 | C8 | sing | 1.42Å | 1.37Å | |
| C7 | O2 | doub | 1.22Å | 1.19Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | |
| C9 | C10 | sing | 1.48Å | 1.53Å | |
| C10 | O3 | sing | 1.35Å | 1.40Å | |
| C10 | O4 | doub | 1.21Å | 1.19Å | |
| O3 | C11 | sing | 1.45Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| O5 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 119.8° |
| C1 | C2 | C3 | 120.0° | 120.4° |
| C2 | C1 | H3 | 119.6° | 120.0° |
| C1 | C2 | H9 | 120.0° | 119.8° |
| C1 | C6 | C5 | 119.4° | 120.1° |
| C1 | C6 | C9 | 123.9° | 121.0° |
| C6 | C1 | H3 | 119.6° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.5° |
| C2 | C3 | O5 | 119.8° | 119.7° |
| C3 | C2 | H9 | 120.0° | 119.8° |
| C4 | C3 | O5 | 120.4° | 119.8° |
| C3 | C4 | C5 | 120.3° | 119.8° |
| C3 | C4 | H1 | 119.8° | 120.1° |
| C3 | O5 | H10 | 109.5° | 114.0° |
| C4 | C5 | C6 | 119.8° | 119.4° |
| C4 | C5 | O1 | 119.1° | 120.6° |
| C5 | C4 | H1 | 119.8° | 120.1° |
| C6 | C5 | O1 | 121.1° | 120.0° |
| C5 | C6 | C9 | 116.7° | 119.0° |
| C5 | O1 | C7 | 122.9° | 121.7° |
| C6 | C9 | C8 | 119.4° | 118.1° |
| C6 | C9 | C10 | 122.7° | 121.0° |
| O1 | C7 | C8 | 119.6° | 121.7° |
| O1 | C7 | O2 | 120.3° | 119.1° |
| C8 | C7 | O2 | 120.1° | 119.1° |
| C7 | C8 | C9 | 120.3° | 119.6° |
| C7 | C8 | H2 | 119.8° | 120.2° |
| C8 | C9 | C10 | 117.9° | 121.0° |
| C9 | C8 | H2 | 119.8° | 120.2° |
| C9 | C10 | O3 | 119.3° | 120.0° |
| C9 | C10 | O4 | 121.5° | 120.0° |
| O3 | C10 | O4 | 119.2° | 120.0° |
| C10 | O3 | C11 | 114.4° | 117.0° |
| O3 | C11 | C12 | 109.7° | 109.5° |
| O3 | C11 | H4 | 109.4° | 109.4° |
| O3 | C11 | H5 | 109.4° | 109.5° |
| C12 | C11 | H4 | 109.4° | 109.5° |
| C12 | C11 | H5 | 109.4° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.4° | 109.5° |
| C11 | C12 | H8 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | H9 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.6° |
| C1 | C2 | C3 | O5 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | C9 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C9 | 179.9° | 180.0° |
| C1 | C6 | C5 | O1 | 179.9° | 180.0° |
| C1 | C6 | C9 | C8 | 179.8° | 180.0° |
| C1 | C6 | C9 | C10 | 0.1° | 0.0° |
| C6 | C1 | C2 | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | O5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | H3 | 179.9° | 180.0° |
| C2 | C3 | O5 | H10 | 180.0° | 90.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | O1 | 180.0° | 179.8° |
| C4 | C3 | C2 | H9 | 180.0° | 179.7° |
| C4 | C3 | O5 | H10 | 0.1° | 90.6° |
| O5 | C3 | C4 | C5 | 179.9° | 179.9° |
| O5 | C3 | C4 | H1 | 0.1° | 0.3° |
| O5 | C3 | C2 | H9 | 0.0° | 0.3° |
| C4 | C5 | C6 | O1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C4 | C5 | O1 | C7 | 179.9° | 180.0° |
| C6 | C5 | O1 | C7 | 0.0° | 0.0° |
| C5 | C6 | C9 | C8 | 0.2° | 0.0° |
| C5 | C6 | C9 | C10 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.7° |
| O1 | C5 | C6 | C9 | 0.1° | 0.0° |
| C5 | O1 | C7 | C8 | 0.1° | 0.0° |
| C5 | O1 | C7 | O2 | 179.9° | 180.0° |
| O1 | C5 | C4 | H1 | 0.0° | 0.0° |
| C6 | C9 | C8 | C7 | 0.2° | 0.0° |
| C6 | C9 | C8 | C10 | 179.8° | 180.0° |
| C6 | C9 | C10 | O3 | 151.3° | 5.9° |
| C6 | C9 | C10 | O4 | 29.8° | 174.1° |
| C6 | C9 | C8 | H2 | 179.8° | 179.9° |
| C9 | C6 | C1 | H3 | 0.1° | 0.3° |
| O1 | C7 | C8 | O2 | 179.8° | 179.9° |
| O1 | C7 | C8 | C9 | 0.0° | 0.0° |
| O1 | C7 | C8 | H2 | 179.9° | 179.9° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| O2 | C7 | C8 | C9 | 179.7° | 180.0° |
| O2 | C7 | C8 | H2 | 0.3° | 0.0° |
| C8 | C9 | C10 | O3 | 28.5° | 174.1° |
| C8 | C9 | C10 | O4 | 150.4° | 5.9° |
| C9 | C10 | O3 | O4 | 178.9° | 180.0° |
| C9 | C10 | O3 | C11 | 167.1° | 180.0° |
| C10 | C9 | C8 | H2 | 0.0° | 0.1° |
| C10 | O3 | C11 | C12 | 96.0° | 180.0° |
| C10 | O3 | C11 | H4 | 144.0° | 60.0° |
| C10 | O3 | C11 | H5 | 24.1° | 60.0° |
| O4 | C10 | O3 | C11 | 11.8° | 0.0° |
| O3 | C11 | C12 | H4 | 120.0° | 120.0° |
| O3 | C11 | C12 | H5 | 120.1° | 120.0° |
| O3 | C11 | H4 | H5 | 119.9° | 120.0° |
| O3 | C11 | C12 | H6 | 180.0° | 60.0° |
| O3 | C11 | C12 | H7 | 60.0° | 60.0° |
| O3 | C11 | C12 | H8 | 60.0° | 180.0° |
| C12 | C11 | H4 | H5 | 119.9° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| H3 | C1 | C2 | H9 | 0.1° | 0.3° |
| H4 | C11 | C12 | H6 | 60.0° | 59.9° |
| H4 | C11 | C12 | H7 | 180.0° | 180.0° |
| H4 | C11 | C12 | H8 | 60.0° | 60.0° |
| H5 | C11 | C12 | H6 | 59.9° | 180.0° |
| H5 | C11 | C12 | H7 | 60.1° | 60.0° |
| H5 | C11 | C12 | H8 | 180.0° | 60.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
