A1CO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.43Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C03 | N12 | sing | 1.37Å | 1.32Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.37Å | 1.39Å | Aromatic |
| C05 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | BR09 | sing | 1.89Å | 1.94Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 106.4° | 107.0° |
| C04 | C03 | C02 | 126.1° | 125.0° |
| C04 | C03 | N12 | 108.5° | 110.0° |
| C03 | C04 | H5 | 126.8° | 126.5° |
| C04 | C05 | C06 | 133.8° | 134.0° |
| C04 | C05 | C11 | 106.3° | 106.0° |
| C05 | C04 | H5 | 126.8° | 126.5° |
| C03 | C02 | O01 | 108.0° | 109.5° |
| C02 | C03 | N12 | 125.4° | 125.0° |
| C03 | C02 | H3 | 109.8° | 109.5° |
| C03 | C02 | H4 | 109.8° | 109.5° |
| O01 | C02 | H3 | 109.9° | 109.4° |
| O01 | C02 | H4 | 109.9° | 109.4° |
| C02 | O01 | H8 | 109.5° | 114.1° |
| C03 | N12 | C11 | 110.3° | 109.8° |
| C03 | N12 | H2 | 124.9° | 125.1° |
| C05 | C06 | C07 | 120.0° | 119.8° |
| C06 | C05 | C11 | 119.9° | 119.9° |
| C05 | C06 | H6 | 120.0° | 120.1° |
| C06 | C07 | C08 | 120.1° | 120.5° |
| C07 | C06 | H6 | 120.1° | 120.1° |
| C06 | C07 | H7 | 120.0° | 119.7° |
| C05 | C11 | N12 | 108.5° | 107.2° |
| C05 | C11 | C10 | 120.2° | 119.4° |
| N12 | C11 | C10 | 131.4° | 133.4° |
| C11 | N12 | H2 | 124.9° | 125.1° |
| C07 | C08 | C10 | 119.9° | 120.7° |
| C07 | C08 | BR09 | 119.9° | 119.7° |
| C08 | C07 | H7 | 119.9° | 119.8° |
| C11 | C10 | C08 | 119.9° | 119.7° |
| C11 | C10 | H1 | 120.1° | 120.2° |
| C10 | C08 | BR09 | 120.1° | 119.7° |
| C08 | C10 | H1 | 120.0° | 120.1° |
| H3 | C02 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C04 | C03 | C02 | N12 | 179.9° | 180.0° |
| C04 | C03 | C02 | O01 | 106.2° | 0.0° |
| C03 | C04 | C05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C05 | C11 | 0.1° | 0.0° |
| C04 | C03 | N12 | C11 | 0.1° | 0.0° |
| C04 | C03 | N12 | H2 | 179.9° | 180.0° |
| C04 | C03 | C02 | H3 | 134.0° | 120.0° |
| C04 | C03 | C02 | H4 | 13.5° | 120.0° |
| C05 | C04 | C03 | C02 | 179.8° | 180.0° |
| C05 | C04 | C03 | N12 | 0.1° | 0.0° |
| C04 | C05 | C06 | C11 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.9° | 179.8° |
| C04 | C05 | C11 | N12 | 0.0° | 0.1° |
| C04 | C05 | C11 | C10 | 180.0° | 180.0° |
| C04 | C05 | C06 | H6 | 0.1° | 0.1° |
| C03 | C02 | O01 | H3 | 119.7° | 120.0° |
| C03 | C02 | O01 | H4 | 119.7° | 120.0° |
| C02 | C03 | N12 | C11 | 179.8° | 180.0° |
| C02 | C03 | N12 | H2 | 0.2° | 0.0° |
| C03 | C02 | H3 | H4 | 120.7° | 120.1° |
| C02 | C03 | C04 | H5 | 0.2° | 0.1° |
| C03 | C02 | O01 | H8 | 180.0° | 180.0° |
| O01 | C02 | C03 | N12 | 73.9° | 180.0° |
| O01 | C02 | H3 | H4 | 120.7° | 119.9° |
| C03 | N12 | C11 | C05 | 0.1° | 0.1° |
| C03 | N12 | C11 | H2 | 180.0° | 179.9° |
| C03 | N12 | C11 | C10 | 179.9° | 180.0° |
| N12 | C03 | C02 | H3 | 45.8° | 60.0° |
| N12 | C03 | C02 | H4 | 166.3° | 60.0° |
| N12 | C03 | C04 | H5 | 179.9° | 179.9° |
| C05 | C06 | C07 | H6 | 180.0° | 179.7° |
| C06 | C05 | C11 | N12 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.2° |
| C06 | C05 | C11 | C10 | 0.0° | 0.0° |
| C06 | C05 | C04 | H5 | 0.1° | 0.1° |
| C05 | C06 | C07 | H7 | 179.9° | 180.0° |
| C07 | C06 | C05 | C11 | 0.0° | 0.2° |
| C06 | C07 | C08 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | C10 | 0.0° | 0.0° |
| C06 | C07 | C08 | BR09 | 180.0° | 180.0° |
| C05 | C11 | N12 | C10 | 179.9° | 179.9° |
| C05 | C11 | C10 | C08 | 0.0° | 0.2° |
| C05 | C11 | C10 | H1 | 180.0° | 180.0° |
| C05 | C11 | N12 | H2 | 179.9° | 180.0° |
| C11 | C05 | C04 | H5 | 179.9° | 179.9° |
| C11 | C05 | C06 | H6 | 179.9° | 180.0° |
| N12 | C11 | C10 | C08 | 180.0° | 179.7° |
| N12 | C11 | C10 | H1 | 0.1° | 0.1° |
| C07 | C08 | C10 | C11 | 0.0° | 0.2° |
| C07 | C08 | C10 | BR09 | 179.9° | 180.0° |
| C07 | C08 | C10 | H1 | 180.0° | 180.0° |
| C08 | C07 | C06 | H6 | 179.9° | 179.9° |
| C11 | C10 | C08 | H1 | 180.0° | 179.8° |
| C11 | C10 | C08 | BR09 | 180.0° | 179.8° |
| C10 | C11 | N12 | H2 | 0.1° | 0.1° |
| C10 | C08 | C07 | H7 | 179.9° | 179.8° |
| BR09 | C08 | C10 | H1 | 0.1° | 0.0° |
| BR09 | C08 | C07 | H7 | 0.0° | 0.2° |
| H3 | C02 | O01 | H8 | 60.2° | 59.9° |
| H4 | C02 | O01 | H8 | 60.3° | 60.0° |
| H6 | C06 | C07 | H7 | 0.1° | 0.2° |
