A1COR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | doub | 1.30Å | 1.33Å | |
| N03 | C04 | sing | 1.36Å | 1.37Å | |
| C02 | O13 | sing | 1.34Å | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C10 | sing | 1.42Å | 1.36Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| O13 | C11 | sing | 1.36Å | 1.34Å | |
| C10 | C11 | sing | 1.47Å | 1.42Å | |
| C10 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.18Å | |
| C07 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | BR08 | sing | 1.89Å | 1.94Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 118.5° | 118.4° |
| C01 | C02 | O13 | 118.9° | 118.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | N03 | C04 | 121.3° | 121.0° |
| N03 | C02 | O13 | 121.7° | 123.2° |
| N03 | C04 | C05 | 121.7° | 122.6° |
| N03 | C04 | C10 | 118.0° | 118.0° |
| C02 | O13 | C11 | 117.9° | 116.7° |
| C04 | C05 | C06 | 119.7° | 119.5° |
| C05 | C04 | C10 | 120.2° | 119.4° |
| C04 | C05 | H4 | 120.1° | 120.3° |
| C05 | C06 | C07 | 120.1° | 120.9° |
| C06 | C05 | H4 | 120.1° | 120.2° |
| C05 | C06 | H5 | 119.9° | 119.6° |
| C04 | C10 | C11 | 118.8° | 116.6° |
| C04 | C10 | C09 | 120.0° | 120.3° |
| C06 | C07 | C09 | 120.2° | 120.5° |
| C06 | C07 | BR08 | 119.8° | 119.7° |
| C07 | C06 | H5 | 119.9° | 119.5° |
| O13 | C11 | C10 | 119.4° | 115.3° |
| O13 | C11 | O12 | 120.1° | 122.3° |
| C11 | C10 | C09 | 121.3° | 123.1° |
| C10 | C11 | O12 | 120.6° | 122.4° |
| C10 | C09 | C07 | 119.8° | 119.3° |
| C10 | C09 | H6 | 120.1° | 120.3° |
| C09 | C07 | BR08 | 120.1° | 119.7° |
| C07 | C09 | H6 | 120.1° | 120.3° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | O13 | 168.7° | 179.7° |
| C01 | C02 | N03 | C04 | 165.1° | 178.9° |
| C01 | C02 | O13 | C11 | 179.7° | 153.8° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | N03 | C04 | C05 | 171.1° | 168.1° |
| C02 | N03 | C04 | C10 | 9.0° | 12.2° |
| N03 | C02 | O13 | C11 | 11.1° | 25.9° |
| N03 | C02 | C01 | H1 | 0.0° | 179.7° |
| N03 | C02 | C01 | H2 | 120.0° | 60.4° |
| N03 | C02 | C01 | H3 | 120.0° | 59.7° |
| C04 | N03 | C02 | O13 | 3.6° | 0.7° |
| N03 | C04 | C05 | C10 | 179.9° | 179.7° |
| N03 | C04 | C05 | C06 | 179.9° | 179.5° |
| N03 | C04 | C10 | C11 | 0.0° | 0.7° |
| N03 | C04 | C10 | C09 | 179.9° | 179.5° |
| N03 | C04 | C05 | H4 | 0.1° | 0.6° |
| C02 | O13 | C11 | C10 | 19.8° | 35.4° |
| C02 | O13 | C11 | O12 | 159.8° | 144.6° |
| O13 | C02 | C01 | H1 | 169.0° | 0.1° |
| O13 | C02 | C01 | H2 | 70.9° | 120.0° |
| O13 | C02 | C01 | H3 | 49.0° | 120.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.1° |
| C05 | C04 | C10 | C11 | 179.9° | 179.6° |
| C05 | C04 | C10 | C09 | 0.0° | 0.2° |
| C04 | C05 | C06 | H5 | 179.7° | 180.0° |
| C06 | C05 | C04 | C10 | 0.2° | 0.2° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C05 | C06 | C07 | C09 | 0.2° | 0.4° |
| C05 | C06 | C07 | BR08 | 179.8° | 179.8° |
| C04 | C10 | C11 | O13 | 14.5° | 22.7° |
| C04 | C10 | C11 | C09 | 179.9° | 179.7° |
| C04 | C10 | C11 | O12 | 165.1° | 157.4° |
| C04 | C10 | C09 | C07 | 0.1° | 0.2° |
| C10 | C04 | C05 | H4 | 179.8° | 179.7° |
| C04 | C10 | C09 | H6 | 179.9° | 180.0° |
| C06 | C07 | C09 | C10 | 0.0° | 0.5° |
| C06 | C07 | C09 | BR08 | 179.9° | 179.8° |
| C07 | C06 | C05 | H4 | 179.7° | 180.0° |
| C06 | C07 | C09 | H6 | 180.0° | 179.7° |
| O13 | C11 | C10 | O12 | 179.6° | 179.9° |
| O13 | C11 | C10 | C09 | 165.6° | 157.0° |
| C11 | C10 | C09 | C07 | 180.0° | 179.9° |
| C11 | C10 | C09 | H6 | 0.0° | 0.3° |
| C09 | C10 | C11 | O12 | 14.8° | 22.9° |
| C10 | C09 | C07 | H6 | 180.0° | 179.8° |
| C10 | C09 | C07 | BR08 | 180.0° | 179.7° |
| C09 | C07 | C06 | H5 | 179.8° | 179.7° |
| BR08 | C07 | C06 | H5 | 0.1° | 0.1° |
| BR08 | C07 | C09 | H6 | 0.0° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H5 | 0.3° | 0.0° |
