XWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C03 | doub | 1.32Å | 1.32Å | Aromatic |
| N04 | C05 | sing | 1.32Å | 1.32Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.45Å | |
| C02 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | BR07 | sing | 1.89Å | 1.94Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N04 | C05 | 120.5° | 121.8° |
| N04 | C03 | C02 | 122.4° | 120.7° |
| N04 | C03 | H1 | 118.8° | 119.6° |
| N04 | C05 | C06 | 120.9° | 120.9° |
| N04 | C05 | H2 | 119.6° | 119.5° |
| C03 | C02 | N01 | 121.0° | 120.5° |
| C03 | C02 | C08 | 118.1° | 119.0° |
| C02 | C03 | H1 | 118.8° | 119.7° |
| C05 | C06 | C08 | 119.7° | 119.2° |
| C05 | C06 | BR07 | 120.0° | 120.4° |
| C06 | C05 | H2 | 119.6° | 119.6° |
| N01 | C02 | C08 | 120.8° | 120.5° |
| C02 | N01 | H4 | 109.5° | 120.0° |
| C02 | N01 | H5 | 109.5° | 120.0° |
| C02 | C08 | C06 | 118.4° | 118.4° |
| C02 | C08 | H3 | 120.8° | 120.8° |
| C08 | C06 | BR07 | 120.4° | 120.4° |
| C06 | C08 | H3 | 120.8° | 120.8° |
| H4 | N01 | H5 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 0.2° | 0.3° |
| N04 | C03 | C02 | N01 | 180.0° | 180.0° |
| N04 | C03 | C02 | C08 | 0.0° | 0.2° |
| C03 | N04 | C05 | H2 | 179.8° | 180.0° |
| C05 | N04 | C03 | C02 | 0.1° | 0.0° |
| N04 | C05 | C06 | H2 | 180.0° | 179.7° |
| N04 | C05 | C06 | C08 | 0.2° | 0.3° |
| N04 | C05 | C06 | BR07 | 180.0° | 179.8° |
| C05 | N04 | C03 | H1 | 179.9° | 180.0° |
| C03 | C02 | N01 | C08 | 180.0° | 179.8° |
| C03 | C02 | C08 | C06 | 0.1° | 0.2° |
| C03 | C02 | C08 | H3 | 179.9° | 179.7° |
| C03 | C02 | N01 | H4 | 180.0° | 179.8° |
| C03 | C02 | N01 | H5 | 60.0° | 0.3° |
| C05 | C06 | C08 | C02 | 0.1° | 0.0° |
| C05 | C06 | C08 | BR07 | 179.9° | 180.0° |
| C05 | C06 | C08 | H3 | 179.9° | 180.0° |
| N01 | C02 | C08 | C06 | 180.0° | 180.0° |
| N01 | C02 | C03 | H1 | 0.0° | 0.0° |
| N01 | C02 | C08 | H3 | 0.0° | 0.0° |
| C02 | N01 | H4 | H5 | 120.0° | 180.0° |
| C02 | C08 | C06 | H3 | 180.0° | 180.0° |
| C02 | C08 | C06 | BR07 | 180.0° | 180.0° |
| C08 | C02 | C03 | H1 | 180.0° | 179.8° |
| C08 | C02 | N01 | H4 | 0.0° | 0.0° |
| C08 | C02 | N01 | H5 | 119.9° | 180.0° |
| C08 | C06 | C05 | H2 | 179.8° | 180.0° |
| BR07 | C06 | C05 | H2 | 0.0° | 0.1° |
| BR07 | C06 | C08 | H3 | 0.0° | 0.0° |
