URB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.39Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | BR | sing | 1.89Å | 1.85Å | |
| C5 | C6 | doub | 1.35Å | 1.37Å | |
| C6 | N1 | sing | 1.37Å | 1.32Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.35Å | 1.40Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 122.7° | 120.3° |
| O4 | C4 | N3 | 117.8° | 120.3° |
| C5 | C4 | N3 | 119.5° | 119.4° |
| C4 | C5 | BR | 122.8° | 120.4° |
| C4 | C5 | C6 | 120.2° | 119.1° |
| C4 | N3 | C2 | 119.3° | 120.3° |
| C4 | N3 | HN3 | 120.3° | 119.9° |
| BR | C5 | C6 | 117.0° | 120.5° |
| C5 | C6 | N1 | 119.5° | 119.7° |
| C5 | C6 | H6 | 120.2° | 120.1° |
| C6 | N1 | C2 | 121.7° | 120.6° |
| N1 | C6 | H6 | 120.2° | 120.2° |
| C6 | N1 | HN1 | 119.1° | 119.7° |
| N1 | C2 | O2 | 116.8° | 119.5° |
| N1 | C2 | N3 | 119.6° | 120.9° |
| C2 | N1 | HN1 | 119.1° | 119.7° |
| O2 | C2 | N3 | 123.5° | 119.5° |
| C2 | N3 | HN3 | 120.3° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | N3 | 178.5° | 179.8° |
| O4 | C4 | C5 | BR | 1.6° | 0.1° |
| O4 | C4 | C5 | C6 | 178.3° | 180.0° |
| O4 | C4 | N3 | C2 | 178.4° | 179.7° |
| O4 | C4 | N3 | HN3 | 1.6° | 0.0° |
| C4 | C5 | BR | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 1.6° | 0.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.5° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C4 | N3 | HN3 | 179.8° | 179.8° |
| N3 | C4 | C5 | BR | 179.8° | 179.7° |
| N3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | N3 | C2 | N1 | 1.6° | 0.5° |
| C4 | N3 | C2 | O2 | 178.5° | 179.8° |
| C4 | N3 | C2 | HN3 | 180.0° | 179.7° |
| BR | C5 | C6 | N1 | 178.5° | 180.0° |
| BR | C5 | C6 | H6 | 1.5° | 0.1° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 3.0° | 0.0° |
| C5 | C6 | N1 | HN1 | 177.0° | 180.0° |
| C6 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C2 | O2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 3.0° | 0.3° |
| N1 | C2 | O2 | N3 | 176.9° | 179.7° |
| C2 | N1 | C6 | H6 | 177.0° | 180.0° |
| N1 | C2 | N3 | HN3 | 178.4° | 179.7° |
| O2 | C2 | N1 | HN1 | 0.1° | 0.0° |
| O2 | C2 | N3 | HN3 | 1.5° | 0.0° |
| N3 | C2 | N1 | HN1 | 176.9° | 179.8° |
| H6 | C6 | N1 | HN1 | 3.1° | 0.0° |
