4HS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.36Å | 1.34Å | |
| C4 | C | sing | 1.40Å | 1.42Å | |
| C3 | C2 | sing | 1.41Å | 1.44Å | |
| BR | C | sing | 1.89Å | 1.89Å | |
| C | C1 | doub | 1.35Å | 1.34Å | |
| C2 | O | doub | 1.22Å | 1.24Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| C1 | N | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C | 119.1° | 119.2° |
| C4 | C3 | C2 | 120.8° | 119.3° |
| C4 | C3 | H2 | 119.6° | 120.3° |
| C3 | C4 | H4 | 120.5° | 120.4° |
| C4 | C | BR | 119.4° | 120.0° |
| C4 | C | C1 | 121.9° | 119.9° |
| C | C4 | H4 | 120.5° | 120.4° |
| C3 | C2 | O | 125.3° | 120.0° |
| C3 | C2 | N | 115.8° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.3° |
| BR | C | C1 | 118.7° | 120.0° |
| C | C1 | N | 118.0° | 120.7° |
| C | C1 | H1 | 121.0° | 119.7° |
| O | C2 | N | 118.9° | 120.0° |
| C2 | N | C1 | 124.5° | 120.8° |
| C2 | N | H3 | 117.8° | 119.6° |
| N | C1 | H1 | 121.0° | 119.6° |
| C1 | N | H3 | 117.8° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C | H4 | 180.0° | 179.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.4° |
| C3 | C4 | C | BR | 176.8° | 179.4° |
| C3 | C4 | C | C1 | 1.3° | 0.6° |
| C4 | C3 | C2 | O | 177.0° | 179.4° |
| C4 | C3 | C2 | N | 1.1° | 0.6° |
| C | C4 | C3 | C2 | 0.2° | 0.9° |
| C4 | C | BR | C1 | 178.2° | 180.0° |
| C4 | C | C1 | N | 1.0° | 0.1° |
| C4 | C | C1 | H1 | 179.0° | 179.8° |
| C | C4 | C3 | H2 | 179.8° | 179.7° |
| C3 | C2 | O | N | 178.0° | 180.0° |
| C3 | C2 | N | C1 | 1.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | N | H3 | 178.5° | 179.9° |
| BR | C | C1 | N | 177.2° | 180.0° |
| BR | C | C1 | H1 | 2.8° | 0.3° |
| BR | C | C4 | H4 | 3.2° | 0.3° |
| C | C1 | N | C2 | 0.5° | 0.3° |
| C | C1 | N | H1 | 180.0° | 179.7° |
| C1 | C | C4 | H4 | 178.7° | 179.7° |
| C | C1 | N | H3 | 179.5° | 179.7° |
| O | C2 | N | C1 | 176.7° | 180.0° |
| O | C2 | C3 | H2 | 3.0° | 0.0° |
| O | C2 | N | H3 | 3.3° | 0.0° |
| C2 | N | C1 | H3 | 180.0° | 179.9° |
| C2 | N | C1 | H1 | 179.5° | 180.0° |
| N | C2 | C3 | H2 | 178.9° | 180.0° |
| H1 | C1 | N | H3 | 0.5° | 0.0° |
| H2 | C3 | C4 | H4 | 0.2° | 0.6° |
