HGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| N1 | C5 | sing | 1.36Å | 1.34Å | |
| C1 | C2 | sing | 1.40Å | 1.46Å | |
| C5 | C4 | doub | 1.35Å | 1.33Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | |
| C3 | BR1 | sing | 1.89Å | 1.85Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 115.2° | 120.0° |
| O1 | C1 | C2 | 128.5° | 120.0° |
| C1 | N1 | C5 | 124.1° | 120.8° |
| N1 | C1 | C2 | 116.2° | 120.0° |
| C1 | N1 | H3 | 117.9° | 119.5° |
| N1 | C5 | C4 | 121.6° | 120.7° |
| N1 | C5 | H2 | 119.2° | 119.6° |
| C5 | N1 | H3 | 117.9° | 119.7° |
| C1 | C2 | C3 | 116.1° | 119.3° |
| C1 | C2 | H4 | 121.9° | 120.3° |
| C5 | C4 | C3 | 117.4° | 120.0° |
| C5 | C4 | H1 | 121.3° | 120.0° |
| C4 | C5 | H2 | 119.2° | 119.7° |
| C2 | C3 | C4 | 124.2° | 119.2° |
| C2 | C3 | BR1 | 120.1° | 120.4° |
| C3 | C2 | H4 | 121.9° | 120.4° |
| C4 | C3 | BR1 | 115.7° | 120.4° |
| C3 | C4 | H1 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 177.2° | 179.7° |
| O1 | C1 | N1 | C5 | 175.7° | 180.0° |
| O1 | C1 | C2 | C3 | 178.0° | 179.8° |
| O1 | C1 | N1 | H3 | 4.3° | 0.0° |
| O1 | C1 | C2 | H4 | 2.0° | 0.3° |
| C1 | N1 | C5 | H3 | 180.0° | 180.0° |
| C1 | N1 | C5 | C4 | 7.1° | 0.0° |
| N1 | C1 | C2 | C3 | 5.3° | 0.5° |
| C1 | N1 | C5 | H2 | 172.9° | 180.0° |
| N1 | C1 | C2 | H4 | 174.7° | 180.0° |
| C5 | N1 | C1 | C2 | 7.1° | 0.2° |
| N1 | C5 | C4 | H2 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 4.9° | 0.1° |
| N1 | C5 | C4 | H1 | 175.1° | 179.7° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 3.9° | 0.6° |
| C1 | C2 | C3 | BR1 | 172.8° | 179.5° |
| C2 | C1 | N1 | H3 | 172.9° | 179.8° |
| C5 | C4 | C3 | C2 | 3.6° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | BR1 | 173.2° | 179.7° |
| C4 | C5 | N1 | H3 | 172.9° | 180.0° |
| C2 | C3 | C4 | BR1 | 176.8° | 179.9° |
| C2 | C3 | C4 | H1 | 176.4° | 180.0° |
| C3 | C4 | C5 | H2 | 175.1° | 179.9° |
| C4 | C3 | C2 | H4 | 176.1° | 179.9° |
| BR1 | C3 | C4 | H1 | 6.8° | 0.0° |
| BR1 | C3 | C2 | H4 | 7.2° | 0.0° |
| H1 | C4 | C5 | H2 | 4.9° | 0.3° |
| H2 | C5 | N1 | H3 | 7.1° | 0.0° |
