4LJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C1 | sing | 1.97Å | 3.27Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C1 | C2 | 100.6° | 109.5° |
| BR | C1 | H1 | 111.6° | 109.5° |
| BR | C1 | H2 | 111.6° | 109.5° |
| C1 | C2 | C3 | 150.0° | 109.5° |
| C2 | C1 | H1 | 111.7° | 109.5° |
| C2 | C1 | H2 | 111.7° | 109.5° |
| C1 | C2 | H3 | 98.6° | 109.5° |
| C1 | C2 | H4 | 98.6° | 109.5° |
| C2 | C3 | N1 | 135.0° | 109.5° |
| C3 | C2 | H3 | 98.6° | 109.5° |
| C3 | C2 | H4 | 98.6° | 109.5° |
| C2 | C3 | H5 | 102.8° | 109.5° |
| C2 | C3 | H6 | 102.8° | 109.5° |
| N1 | C3 | H5 | 102.8° | 109.5° |
| N1 | C3 | H6 | 102.8° | 109.4° |
| C3 | N1 | H7 | 109.5° | 111.0° |
| C3 | N1 | H8 | 109.5° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | N1 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C1 | C2 | H1 | 118.5° | 120.0° |
| BR | C1 | C2 | H2 | 118.6° | 120.0° |
| BR | C1 | C2 | C3 | 117.4° | 180.0° |
| BR | C1 | H1 | H2 | 124.1° | 120.0° |
| BR | C1 | C2 | H3 | 118.3° | 60.0° |
| BR | C1 | C2 | H4 | 7.0° | 60.0° |
| C1 | C2 | C3 | H3 | 124.3° | 120.0° |
| C1 | C2 | C3 | H4 | 124.3° | 120.0° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C2 | C1 | H1 | H2 | 124.1° | 120.0° |
| C1 | C2 | H3 | H4 | 102.3° | 120.0° |
| C1 | C2 | C3 | H5 | 56.8° | 60.0° |
| C1 | C2 | C3 | H6 | 56.8° | 60.0° |
| C2 | C3 | N1 | H5 | 123.2° | 120.0° |
| C2 | C3 | N1 | H6 | 123.2° | 120.0° |
| C3 | C2 | C1 | H1 | 1.2° | 60.0° |
| C3 | C2 | C1 | H2 | 124.1° | 60.0° |
| C3 | C2 | H3 | H4 | 102.4° | 120.0° |
| C2 | C3 | H5 | H6 | 108.7° | 120.0° |
| C2 | C3 | N1 | H7 | 180.0° | 56.0° |
| C2 | C3 | N1 | H8 | 60.0° | 180.0° |
| N1 | C3 | C2 | H3 | 55.7° | 60.0° |
| N1 | C3 | C2 | H4 | 55.7° | 60.0° |
| N1 | C3 | H5 | H6 | 108.7° | 120.0° |
| C3 | N1 | H7 | H8 | 120.0° | 123.9° |
| H1 | C1 | C2 | H3 | 123.1° | 180.0° |
| H1 | C1 | C2 | H4 | 125.5° | 60.0° |
| H2 | C1 | C2 | H3 | 0.2° | 60.0° |
| H2 | C1 | C2 | H4 | 111.6° | 180.0° |
| H3 | C2 | C3 | H5 | 178.9° | 180.0° |
| H3 | C2 | C3 | H6 | 67.5° | 60.0° |
| H4 | C2 | C3 | H5 | 67.5° | 60.0° |
| H4 | C2 | C3 | H6 | 178.9° | 179.9° |
| H5 | C3 | N1 | H7 | 56.8° | 64.0° |
| H5 | C3 | N1 | H8 | 176.9° | 60.0° |
| H6 | C3 | N1 | H7 | 56.8° | 176.0° |
| H6 | C3 | N1 | H8 | 63.2° | 60.0° |
