6JW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.97Å | 1.99Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C5 | C2 | sing | 1.52Å | 1.51Å | |
| C5 | N | sing | 1.35Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C7 | sing | 1.52Å | 1.52Å | |
| N | C6 | sing | 1.34Å | 1.37Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | N1 | sing | 1.34Å | 1.37Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C3 | 121.3° | 109.5° |
| BR | C4 | H9 | 106.4° | 109.5° |
| BR | C4 | H10 | 106.4° | 109.4° |
| C4 | C3 | C2 | 110.5° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.4° |
| C4 | C3 | H8 | 109.2° | 109.5° |
| C3 | C4 | H9 | 106.4° | 109.5° |
| C3 | C4 | H10 | 106.4° | 109.5° |
| O | C5 | C2 | 121.5° | 121.3° |
| O | C5 | N | 119.7° | 121.2° |
| C | C1 | C2 | 114.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C | C1 | H5 | 108.2° | 109.5° |
| C | C1 | H6 | 108.2° | 109.5° |
| C3 | C2 | C5 | 106.5° | 107.4° |
| C3 | C2 | C1 | 111.8° | 108.0° |
| C3 | C2 | C7 | 109.7° | 108.1° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H8 | 109.2° | 109.5° |
| C2 | C5 | N | 118.5° | 117.5° |
| C5 | C2 | C1 | 107.7° | 108.6° |
| C5 | C2 | C7 | 113.8° | 116.2° |
| C5 | N | C6 | 126.5° | 121.9° |
| C5 | N | H4 | 116.8° | 119.0° |
| C1 | C2 | C7 | 107.4° | 108.1° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| C2 | C1 | H6 | 108.2° | 109.4° |
| C2 | C7 | O2 | 121.8° | 121.2° |
| C2 | C7 | N1 | 118.4° | 117.6° |
| N | C6 | N1 | 116.2° | 124.8° |
| N | C6 | O1 | 121.7° | 117.6° |
| C6 | N | H4 | 116.8° | 119.1° |
| O2 | C7 | N1 | 119.8° | 121.2° |
| C7 | N1 | C6 | 126.4° | 121.9° |
| C7 | N1 | H11 | 116.8° | 119.0° |
| N1 | C6 | O1 | 122.0° | 117.6° |
| C6 | N1 | H11 | 116.8° | 119.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H9 | C4 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C3 | H9 | 121.6° | 120.0° |
| BR | C4 | C3 | H10 | 121.6° | 120.0° |
| BR | C4 | C3 | C2 | 134.3° | 180.0° |
| BR | C4 | C3 | H7 | 14.2° | 60.0° |
| BR | C4 | C3 | H8 | 105.6° | 59.9° |
| BR | C4 | H9 | H10 | 114.6° | 119.9° |
| C4 | C3 | C2 | H7 | 120.1° | 120.0° |
| C4 | C3 | C2 | H8 | 120.2° | 120.0° |
| C4 | C3 | C2 | C5 | 75.9° | 63.0° |
| C4 | C3 | C2 | C1 | 41.6° | 180.0° |
| C4 | C3 | C2 | C7 | 160.6° | 63.2° |
| C4 | C3 | H7 | H8 | 119.6° | 119.9° |
| C3 | C4 | H9 | H10 | 114.7° | 120.0° |
| O | C5 | C2 | C3 | 46.4° | 58.3° |
| O | C5 | C2 | N | 173.6° | 180.0° |
| O | C5 | C2 | C1 | 73.7° | 58.3° |
| O | C5 | C2 | C7 | 167.5° | 179.6° |
| O | C5 | N | C6 | 169.5° | 180.0° |
| O | C5 | N | H4 | 10.5° | 0.3° |
| C | C1 | C2 | C3 | 96.4° | 176.8° |
| C | C1 | C2 | C5 | 20.4° | 67.0° |
| C | C1 | C2 | H5 | 120.7° | 120.0° |
| C | C1 | C2 | H6 | 120.7° | 120.0° |
| C | C1 | C2 | C7 | 143.3° | 60.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C | C1 | H5 | H6 | 117.8° | 120.0° |
| C3 | C2 | C5 | C1 | 120.1° | 116.6° |
| C3 | C2 | C5 | C7 | 121.0° | 121.3° |
| C3 | C2 | C5 | N | 127.2° | 121.7° |
| C3 | C2 | C1 | C7 | 120.4° | 116.8° |
| C3 | C2 | C7 | O2 | 57.7° | 58.4° |
| C3 | C2 | C7 | N1 | 124.1° | 121.6° |
| C3 | C2 | C1 | H5 | 24.3° | 63.2° |
| C3 | C2 | C1 | H6 | 142.9° | 56.8° |
| C2 | C3 | H7 | H8 | 119.5° | 120.1° |
| C2 | C3 | C4 | H9 | 104.1° | 60.0° |
| C2 | C3 | C4 | H10 | 12.7° | 60.0° |
| C5 | C2 | C1 | C7 | 122.9° | 127.0° |
| C2 | C5 | N | C6 | 4.2° | 0.0° |
| C5 | C2 | C7 | O2 | 176.9° | 179.3° |
| C5 | C2 | C7 | N1 | 4.9° | 0.7° |
| C2 | C5 | N | H4 | 175.8° | 179.7° |
| C5 | C2 | C1 | H5 | 141.1° | 53.0° |
| C5 | C2 | C1 | H6 | 100.4° | 173.0° |
| C5 | C2 | C3 | H7 | 44.3° | 57.0° |
| C5 | C2 | C3 | H8 | 164.0° | 177.0° |
| N | C5 | C2 | C1 | 112.7° | 121.7° |
| N | C5 | C2 | C7 | 6.2° | 0.5° |
| C5 | N | C6 | H4 | 180.0° | 179.7° |
| C5 | N | C6 | N1 | 0.3° | 0.3° |
| C5 | N | C6 | O1 | 177.2° | 179.7° |
| C1 | C2 | C7 | O2 | 64.0° | 58.3° |
| C1 | C2 | C7 | N1 | 114.2° | 121.8° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | H5 | H6 | 117.7° | 120.0° |
| C1 | C2 | C3 | H7 | 161.7° | 60.0° |
| C1 | C2 | C3 | H8 | 78.6° | 60.0° |
| C2 | C7 | O2 | N1 | 178.2° | 180.0° |
| C2 | C7 | N1 | C6 | 1.4° | 0.4° |
| C7 | C2 | C1 | H5 | 96.0° | 180.0° |
| C7 | C2 | C1 | H6 | 22.5° | 60.0° |
| C7 | C2 | C3 | H7 | 79.3° | 176.8° |
| C7 | C2 | C3 | H8 | 40.4° | 56.8° |
| C2 | C7 | N1 | H11 | 178.6° | 179.5° |
| N | C6 | N1 | C7 | 1.2° | 0.0° |
| N | C6 | N1 | O1 | 177.6° | 179.9° |
| N | C6 | N1 | H11 | 178.8° | 179.9° |
| O2 | C7 | N1 | C6 | 179.7° | 179.5° |
| O2 | C7 | N1 | H11 | 0.3° | 0.6° |
| C7 | N1 | C6 | H11 | 180.0° | 179.9° |
| C7 | N1 | C6 | O1 | 178.7° | 179.9° |
| N1 | C6 | N | H4 | 179.6° | 179.9° |
| O1 | C6 | N | H4 | 2.8° | 0.0° |
| O1 | C6 | N1 | H11 | 1.2° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
| H1 | C | C1 | H5 | 59.3° | 60.0° |
| H1 | C | C1 | H6 | 59.3° | 60.0° |
| H2 | C | C1 | H5 | 60.7° | 60.0° |
| H2 | C | C1 | H6 | 179.3° | 179.9° |
| H3 | C | C1 | H5 | 179.3° | 180.0° |
| H3 | C | C1 | H6 | 60.7° | 60.0° |
| H7 | C3 | C4 | H9 | 135.8° | 60.0° |
| H7 | C3 | C4 | H10 | 107.5° | 180.0° |
| H8 | C3 | C4 | H9 | 16.1° | 180.0° |
| H8 | C3 | C4 | H10 | 132.8° | 60.0° |
