A1D6H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O01 | sing | 1.43Å | 1.40Å | |
| O01 | C04 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C09 | sing | 1.47Å | 1.53Å | |
| C09 | C10 | doub | 1.36Å | 1.32Å | |
| C10 | C12 | sing | 1.41Å | 1.53Å | |
| C12 | O02 | doub | 1.21Å | 1.19Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | C04 | 120.1° | 120.1° |
| C06 | C08 | C07 | 119.9° | 120.5° |
| C08 | C06 | H3 | 119.9° | 119.9° |
| C06 | C08 | H5 | 120.0° | 119.8° |
| C06 | C04 | O01 | 120.0° | 120.1° |
| C06 | C04 | C03 | 119.9° | 119.7° |
| C04 | C06 | H3 | 119.9° | 120.0° |
| C08 | C07 | C05 | 120.0° | 120.4° |
| C08 | C07 | H4 | 120.0° | 119.8° |
| C07 | C08 | H5 | 120.1° | 119.8° |
| C11 | O01 | C04 | 113.9° | 117.0° |
| O01 | C11 | H7 | 109.5° | 109.5° |
| O01 | C11 | H8 | 109.4° | 109.5° |
| O01 | C11 | H9 | 109.5° | 109.5° |
| O01 | C04 | C03 | 120.1° | 120.2° |
| C04 | C03 | C05 | 120.0° | 119.6° |
| C04 | C03 | C09 | 120.1° | 120.2° |
| C07 | C05 | C03 | 120.1° | 119.9° |
| C07 | C05 | H2 | 120.0° | 120.1° |
| C05 | C07 | H4 | 120.0° | 119.8° |
| C05 | C03 | C09 | 119.9° | 120.2° |
| C03 | C05 | H2 | 120.0° | 120.1° |
| C03 | C09 | C10 | 119.9° | 120.0° |
| C03 | C09 | H6 | 120.0° | 120.0° |
| C09 | C10 | C12 | 120.2° | 120.0° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C10 | C09 | H6 | 120.1° | 120.0° |
| C10 | C12 | O02 | 120.0° | 120.0° |
| C12 | C10 | H1 | 119.9° | 120.0° |
| C10 | C12 | H10 | 120.0° | 120.0° |
| O02 | C12 | H10 | 120.0° | 120.0° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | C04 | H3 | 180.0° | 179.7° |
| C06 | C08 | C07 | H5 | 180.0° | 179.7° |
| C08 | C06 | C04 | O01 | 179.9° | 180.0° |
| C08 | C06 | C04 | C03 | 0.1° | 0.0° |
| C06 | C08 | C07 | C05 | 0.1° | 0.6° |
| C06 | C08 | C07 | H4 | 179.9° | 180.0° |
| C04 | C06 | C08 | C07 | 0.1° | 0.3° |
| C06 | C04 | O01 | C11 | 58.8° | 0.0° |
| C06 | C04 | O01 | C03 | 180.0° | 180.0° |
| C06 | C04 | C03 | C05 | 0.1° | 0.0° |
| C06 | C04 | C03 | C09 | 180.0° | 179.7° |
| C04 | C06 | C08 | H5 | 179.9° | 180.0° |
| C08 | C07 | C05 | H4 | 180.0° | 179.4° |
| C08 | C07 | C05 | C03 | 0.1° | 0.6° |
| C08 | C07 | C05 | H2 | 179.9° | 179.4° |
| C07 | C08 | C06 | H3 | 179.9° | 180.0° |
| C11 | O01 | C04 | C03 | 121.2° | 180.0° |
| O01 | C11 | H7 | H8 | 120.0° | 120.0° |
| O01 | C11 | H7 | H9 | 120.0° | 120.0° |
| O01 | C11 | H8 | H9 | 120.0° | 120.0° |
| O01 | C04 | C03 | C05 | 179.9° | 180.0° |
| O01 | C04 | C03 | C09 | 0.0° | 0.3° |
| O01 | C04 | C06 | H3 | 0.1° | 0.3° |
| C04 | O01 | C11 | H7 | 180.0° | 60.0° |
| C04 | O01 | C11 | H8 | 60.0° | 60.0° |
| C04 | O01 | C11 | H9 | 60.0° | 180.0° |
| C04 | C03 | C05 | C07 | 0.1° | 0.3° |
| C04 | C03 | C05 | C09 | 180.0° | 179.7° |
| C04 | C03 | C09 | C10 | 110.2° | 179.7° |
| C04 | C03 | C05 | H2 | 179.9° | 179.7° |
| C03 | C04 | C06 | H3 | 179.9° | 179.7° |
| C04 | C03 | C09 | H6 | 69.8° | 0.3° |
| C07 | C05 | C03 | H2 | 180.0° | 180.0° |
| C07 | C05 | C03 | C09 | 180.0° | 180.0° |
| C05 | C07 | C08 | H5 | 179.9° | 179.7° |
| C05 | C03 | C09 | C10 | 69.7° | 0.0° |
| C03 | C05 | C07 | H4 | 179.9° | 180.0° |
| C05 | C03 | C09 | H6 | 110.3° | 180.0° |
| C03 | C09 | C10 | H6 | 180.0° | 180.0° |
| C03 | C09 | C10 | C12 | 179.9° | 180.0° |
| C03 | C09 | C10 | H1 | 0.1° | 0.2° |
| C09 | C03 | C05 | H2 | 0.0° | 0.0° |
| C09 | C10 | C12 | H1 | 180.0° | 179.8° |
| C09 | C10 | C12 | O02 | 105.0° | 179.7° |
| C09 | C10 | C12 | H10 | 75.0° | 0.2° |
| C10 | C12 | O02 | H10 | 180.0° | 180.0° |
| C12 | C10 | C09 | H6 | 0.1° | 0.0° |
| O02 | C12 | C10 | H1 | 75.0° | 0.0° |
| H1 | C10 | C09 | H6 | 179.8° | 179.8° |
| H1 | C10 | C12 | H10 | 105.0° | 180.0° |
| H2 | C05 | C07 | H4 | 0.1° | 0.0° |
| H3 | C06 | C08 | H5 | 0.1° | 0.3° |
| H4 | C07 | C08 | H5 | 0.1° | 0.4° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
