MKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| N08 | C02 | sing | 1.36Å | 1.34Å | Aromatic |
| BR01 | C02 | sing | 1.89Å | 1.94Å | |
| C07 | C05 | doub | 1.35Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.38Å | Aromatic |
| C05 | C03 | sing | 1.41Å | 1.36Å | Aromatic |
| C05 | BR06 | sing | 1.89Å | 1.94Å | |
| C03 | BR04 | sing | 1.89Å | 1.94Å | |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| N08 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N08 | C02 | 109.6° | 108.7° |
| N08 | C07 | C05 | 107.6° | 108.2° |
| N08 | C07 | H1 | 126.2° | 125.9° |
| C07 | N08 | H2 | 125.2° | 125.6° |
| N08 | C02 | BR01 | 126.7° | 125.9° |
| N08 | C02 | C03 | 107.6° | 108.2° |
| C02 | N08 | H2 | 125.2° | 125.6° |
| BR01 | C02 | C03 | 125.7° | 125.9° |
| C07 | C05 | C03 | 107.6° | 107.4° |
| C07 | C05 | BR06 | 125.7° | 126.3° |
| C05 | C07 | H1 | 126.2° | 125.9° |
| C02 | C03 | C05 | 107.6° | 107.4° |
| C02 | C03 | BR04 | 125.3° | 126.3° |
| C03 | C05 | BR06 | 126.7° | 126.3° |
| C05 | C03 | BR04 | 127.0° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N08 | C02 | H2 | 180.0° | 180.0° |
| C07 | N08 | C02 | BR01 | 179.9° | 179.7° |
| N08 | C07 | C05 | H1 | 180.0° | 180.0° |
| C07 | N08 | C02 | C03 | 0.0° | 0.0° |
| N08 | C07 | C05 | C03 | 0.1° | 0.0° |
| N08 | C07 | C05 | BR06 | 179.9° | 180.0° |
| N08 | C02 | BR01 | C03 | 180.0° | 179.6° |
| C02 | N08 | C07 | C05 | 0.1° | 0.0° |
| N08 | C02 | C03 | C05 | 0.0° | 0.0° |
| N08 | C02 | C03 | BR04 | 180.0° | 180.0° |
| C02 | N08 | C07 | H1 | 179.9° | 180.0° |
| BR01 | C02 | C03 | C05 | 180.0° | 179.7° |
| BR01 | C02 | C03 | BR04 | 0.0° | 0.3° |
| BR01 | C02 | N08 | H2 | 0.0° | 0.3° |
| C07 | C05 | C03 | C02 | 0.0° | 0.0° |
| C07 | C05 | C03 | BR06 | 180.0° | 180.0° |
| C07 | C05 | C03 | BR04 | 179.9° | 180.0° |
| C05 | C07 | N08 | H2 | 180.0° | 180.0° |
| C02 | C03 | C05 | BR04 | 180.0° | 180.0° |
| C02 | C03 | C05 | BR06 | 180.0° | 180.0° |
| C03 | C02 | N08 | H2 | 180.0° | 180.0° |
| C03 | C05 | C07 | H1 | 179.9° | 180.0° |
| BR06 | C05 | C03 | BR04 | 0.1° | 0.0° |
| BR06 | C05 | C07 | H1 | 0.1° | 0.0° |
| H1 | C07 | N08 | H2 | 0.1° | 0.0° |
