4HU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| N | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| BR | C5 | sing | 1.89Å | 1.91Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 112.3° | 109.5° |
| O | C | H4 | 108.8° | 109.5° |
| O | C | H5 | 108.7° | 109.5° |
| C | O | H6 | 109.5° | 114.0° |
| C | C1 | N | 115.0° | 119.6° |
| C | C1 | C2 | 122.6° | 119.6° |
| C1 | C | H4 | 108.7° | 109.5° |
| C1 | C | H5 | 108.8° | 109.4° |
| C1 | N | C5 | 117.0° | 121.7° |
| N | C1 | C2 | 122.4° | 120.8° |
| N | C5 | BR | 115.9° | 119.6° |
| N | C5 | C4 | 125.5° | 120.8° |
| C1 | C2 | C3 | 118.6° | 119.1° |
| C1 | C2 | H1 | 120.7° | 120.4° |
| BR | C5 | C4 | 118.6° | 119.6° |
| C5 | C4 | C3 | 116.5° | 119.1° |
| C5 | C4 | H3 | 121.8° | 120.5° |
| C2 | C3 | C4 | 120.1° | 118.5° |
| C3 | C2 | H1 | 120.7° | 120.5° |
| C2 | C3 | H2 | 120.0° | 120.8° |
| C4 | C3 | H2 | 120.0° | 120.8° |
| C3 | C4 | H3 | 121.8° | 120.4° |
| H4 | C | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H4 | 120.4° | 120.0° |
| O | C | C1 | H5 | 120.4° | 120.0° |
| O | C | C1 | N | 140.3° | 179.7° |
| O | C | C1 | C2 | 38.9° | 0.0° |
| O | C | H4 | H5 | 118.7° | 120.0° |
| C | C1 | N | C2 | 179.3° | 179.7° |
| C | C1 | N | C5 | 179.5° | 179.8° |
| C | C1 | C2 | C3 | 179.2° | 179.7° |
| C | C1 | C2 | H1 | 0.8° | 0.3° |
| C1 | C | H4 | H5 | 118.7° | 120.0° |
| C1 | C | O | H6 | 180.0° | 179.9° |
| C1 | N | C5 | BR | 179.0° | 180.0° |
| C1 | N | C5 | C4 | 0.2° | 0.0° |
| N | C1 | C2 | C3 | 0.0° | 0.0° |
| N | C1 | C2 | H1 | 180.0° | 180.0° |
| N | C1 | C | H4 | 99.2° | 60.2° |
| N | C1 | C | H5 | 19.9° | 59.7° |
| C5 | N | C1 | C2 | 0.2° | 0.0° |
| N | C5 | BR | C4 | 179.2° | 179.9° |
| N | C5 | C4 | C3 | 0.8° | 0.0° |
| N | C5 | C4 | H3 | 179.2° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C | H4 | 81.5° | 120.0° |
| C2 | C1 | C | H5 | 159.4° | 120.0° |
| BR | C5 | C4 | C3 | 178.3° | 179.9° |
| BR | C5 | C4 | H3 | 1.7° | 0.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.3° | 179.9° |
| H1 | C2 | C3 | H2 | 0.7° | 0.0° |
| H2 | C3 | C4 | H3 | 1.0° | 0.1° |
| H4 | C | O | H6 | 59.6° | 60.0° |
| H5 | C | O | H6 | 59.5° | 60.0° |
