QMA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| O3 | C9 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.35Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.46Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O3 | C9 | 118.5° | 117.0° |
| O3 | C12 | H8 | 109.5° | 109.5° |
| O3 | C12 | H9 | 109.5° | 109.4° |
| O3 | C12 | H10 | 109.5° | 109.5° |
| C5 | C4 | C3 | 121.7° | 120.8° |
| C4 | C5 | C6 | 120.4° | 121.8° |
| C5 | C4 | H1 | 119.2° | 119.5° |
| C4 | C5 | H2 | 119.8° | 119.1° |
| C4 | C3 | C10 | 120.6° | 121.1° |
| C4 | C3 | C2 | 119.2° | 119.6° |
| C3 | C4 | H1 | 119.1° | 119.6° |
| C3 | C10 | C9 | 120.0° | 119.5° |
| C10 | C3 | C2 | 120.1° | 119.3° |
| C3 | C10 | H5 | 120.1° | 120.2° |
| C10 | C9 | O3 | 125.7° | 119.6° |
| C10 | C9 | C8 | 120.4° | 120.7° |
| C9 | C10 | H5 | 120.0° | 120.3° |
| C5 | C6 | O1 | 116.8° | 119.8° |
| C5 | C6 | C1 | 120.8° | 120.4° |
| C6 | C5 | H2 | 119.8° | 119.1° |
| O3 | C9 | C8 | 113.9° | 119.6° |
| C3 | C2 | C1 | 118.7° | 118.9° |
| C3 | C2 | C7 | 117.6° | 119.9° |
| C9 | C8 | C7 | 120.1° | 120.8° |
| C9 | C8 | H4 | 120.0° | 119.6° |
| O1 | C6 | C1 | 122.4° | 119.8° |
| C6 | O1 | H6 | 109.5° | 114.0° |
| C6 | C1 | C2 | 119.1° | 118.5° |
| C6 | C1 | C11 | 117.5° | 120.8° |
| C1 | C2 | C7 | 123.7° | 121.3° |
| C2 | C1 | C11 | 123.3° | 120.7° |
| C2 | C7 | C8 | 121.8° | 119.8° |
| C2 | C7 | H3 | 119.1° | 120.1° |
| C8 | C7 | H3 | 119.1° | 120.1° |
| C7 | C8 | H4 | 119.9° | 119.6° |
| C1 | C11 | O2 | 124.9° | 120.0° |
| C1 | C11 | H7 | 117.5° | 120.1° |
| O2 | C11 | H7 | 117.5° | 119.9° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.4° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O3 | C9 | C10 | 22.3° | 180.0° |
| C12 | O3 | C9 | C8 | 158.3° | 0.0° |
| O3 | C12 | H8 | H9 | 120.0° | 120.0° |
| O3 | C12 | H8 | H10 | 120.0° | 120.0° |
| O3 | C12 | H9 | H10 | 120.0° | 120.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C10 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | O1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C3 | C10 | C2 | 180.0° | 180.0° |
| C4 | C3 | C10 | C9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C10 | H5 | 0.0° | 0.0° |
| C3 | C10 | C9 | H5 | 180.0° | 179.9° |
| C3 | C10 | C9 | O3 | 179.4° | 180.0° |
| C3 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C3 | C2 | C1 | 180.0° | 180.0° |
| C10 | C3 | C2 | C7 | 0.1° | 0.0° |
| C10 | C3 | C4 | H1 | 0.1° | 0.3° |
| C10 | C9 | O3 | C8 | 179.3° | 180.0° |
| C9 | C10 | C3 | C2 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H4 | 179.8° | 179.9° |
| C5 | C6 | O1 | C1 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | C11 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | O1 | H6 | 180.0° | 90.0° |
| O3 | C9 | C8 | C7 | 179.6° | 180.0° |
| O3 | C9 | C8 | H4 | 0.4° | 0.1° |
| O3 | C9 | C10 | H5 | 0.6° | 0.0° |
| C9 | O3 | C12 | H8 | 180.0° | 60.0° |
| C9 | O3 | C12 | H9 | 60.0° | 60.0° |
| C9 | O3 | C12 | H10 | 60.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | C7 | 179.9° | 180.0° |
| C3 | C2 | C7 | C8 | 0.0° | 0.0° |
| C3 | C2 | C1 | C11 | 179.4° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C7 | H3 | 180.0° | 180.0° |
| C2 | C3 | C10 | H5 | 179.9° | 180.0° |
| C9 | C8 | C7 | C2 | 0.2° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| O1 | C6 | C1 | C2 | 179.8° | 180.0° |
| O1 | C6 | C1 | C11 | 0.5° | 0.1° |
| O1 | C6 | C5 | H2 | 0.1° | 0.1° |
| C6 | C1 | C2 | C11 | 179.2° | 180.0° |
| C6 | C1 | C2 | C7 | 179.7° | 180.0° |
| C6 | C1 | C11 | O2 | 94.8° | 0.1° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C1 | C6 | O1 | H6 | 0.0° | 90.1° |
| C6 | C1 | C11 | H7 | 85.2° | 180.0° |
| C1 | C2 | C7 | C8 | 179.9° | 180.0° |
| C2 | C1 | C11 | O2 | 84.5° | 180.0° |
| C1 | C2 | C7 | H3 | 0.1° | 0.0° |
| C2 | C1 | C11 | H7 | 95.6° | 0.0° |
| C2 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C2 | C1 | C11 | 0.5° | 0.0° |
| C2 | C7 | C8 | H4 | 179.8° | 179.9° |
| C1 | C11 | O2 | H7 | 180.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
