BRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | BR | sing | 1.89Å | 1.76Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | O9 | doub | 1.22Å | 1.23Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| N8 | H8N1 | sing | 0.97Å | 1.02Å | |
| N8 | H8N2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | C1 | 121.3° | 120.6° |
| N3 | C2 | H2 | 119.3° | 119.8° |
| C2 | N3 | C4 | 121.4° | 121.9° |
| C1 | C2 | H2 | 119.4° | 119.6° |
| C2 | C1 | C6 | 117.0° | 118.8° |
| C2 | C1 | C7 | 120.0° | 120.6° |
| N3 | C4 | C5 | 118.4° | 121.1° |
| N3 | C4 | H4 | 120.8° | 119.4° |
| C5 | C4 | H4 | 120.8° | 119.5° |
| C4 | C5 | BR | 120.8° | 120.3° |
| C4 | C5 | C6 | 120.9° | 119.3° |
| BR | C5 | C6 | 118.3° | 120.4° |
| C5 | C6 | C1 | 120.9° | 118.3° |
| C5 | C6 | H6 | 119.5° | 120.9° |
| C1 | C6 | H6 | 119.5° | 120.8° |
| C6 | C1 | C7 | 123.0° | 120.6° |
| C1 | C7 | O9 | 116.8° | 120.0° |
| C1 | C7 | N8 | 122.6° | 120.0° |
| O9 | C7 | N8 | 120.5° | 120.0° |
| C7 | N8 | H8N1 | 122.6° | 120.0° |
| C7 | N8 | H8N2 | 120.5° | 120.0° |
| H8N1 | N8 | H8N2 | 116.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | H4 | 179.9° | 180.0° |
| N3 | C2 | C1 | C6 | 0.0° | 0.2° |
| N3 | C2 | C1 | C7 | 179.8° | 180.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | O9 | 179.8° | 179.9° |
| C2 | C1 | C7 | N8 | 0.1° | 0.0° |
| H2 | C2 | N3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C1 | C6 | 179.9° | 179.8° |
| H2 | C2 | C1 | C7 | 0.2° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | BR | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C5 | BR | C6 | 179.7° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | BR | 0.2° | 0.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| BR | C5 | C6 | C1 | 179.8° | 179.8° |
| BR | C5 | C6 | H6 | 0.3° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | C7 | 179.8° | 179.8° |
| C6 | C1 | C7 | O9 | 0.0° | 0.3° |
| C6 | C1 | C7 | N8 | 179.9° | 179.8° |
| H6 | C6 | C1 | C7 | 0.2° | 0.2° |
| C1 | C7 | O9 | N8 | 179.9° | 179.9° |
| C1 | C7 | N8 | H8N1 | 180.0° | 180.0° |
| C1 | C7 | N8 | H8N2 | 0.1° | 0.2° |
| O9 | C7 | N8 | H8N1 | 0.1° | 0.1° |
| O9 | C7 | N8 | H8N2 | 180.0° | 179.8° |
| C7 | N8 | H8N1 | H8N2 | 179.9° | 179.8° |
