WQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.89Å | 1.89Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.35Å | 1.34Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | doub | 1.37Å | 1.35Å | |
| C5 | N1 | sing | 1.36Å | 1.36Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.40Å | 1.40Å | |
| C2 | C6 | sing | 1.41Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O | doub | 1.22Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C3 | 119.4° | 120.0° |
| BR | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | C5 | 122.0° | 120.0° |
| C4 | C3 | C2 | 118.7° | 119.3° |
| C4 | C3 | H7 | 120.6° | 120.3° |
| C4 | C5 | N1 | 119.5° | 120.8° |
| C4 | C5 | H2 | 120.2° | 119.6° |
| O1 | C1 | N | 122.4° | 120.0° |
| O1 | C1 | C | 122.2° | 120.0° |
| C3 | C2 | N | 127.3° | 120.4° |
| C3 | C2 | C6 | 120.3° | 119.2° |
| C2 | C3 | H7 | 120.7° | 120.4° |
| C5 | N1 | C6 | 123.4° | 120.8° |
| C5 | N1 | H1 | 118.3° | 119.6° |
| N1 | C5 | H2 | 120.2° | 119.6° |
| N | C1 | C | 115.4° | 120.0° |
| C1 | N | C2 | 123.5° | 120.0° |
| C1 | N | H6 | 118.3° | 120.0° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| N | C2 | C6 | 112.3° | 120.4° |
| C2 | N | H6 | 118.3° | 120.0° |
| C2 | C6 | N1 | 116.0° | 120.0° |
| C2 | C6 | O | 122.6° | 120.0° |
| N1 | C6 | O | 121.4° | 120.0° |
| C6 | N1 | H1 | 118.3° | 119.6° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C3 | C5 | 179.7° | 179.2° |
| BR | C4 | C3 | C2 | 178.8° | 180.0° |
| BR | C4 | C5 | N1 | 179.9° | 179.7° |
| BR | C4 | C5 | H2 | 0.1° | 0.3° |
| BR | C4 | C3 | H7 | 1.2° | 0.8° |
| C4 | C3 | C2 | H7 | 180.0° | 179.2° |
| C3 | C4 | C5 | N1 | 0.4° | 0.5° |
| C4 | C3 | C2 | N | 174.8° | 179.6° |
| C4 | C3 | C2 | C6 | 1.5° | 0.5° |
| C3 | C4 | C5 | H2 | 179.7° | 179.5° |
| C5 | C4 | C3 | C2 | 0.9° | 0.8° |
| C4 | C5 | N1 | H2 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 1.2° | 0.0° |
| C4 | C5 | N1 | H1 | 178.8° | 179.7° |
| C5 | C4 | C3 | H7 | 179.0° | 180.0° |
| O1 | C1 | N | C | 179.5° | 180.0° |
| O1 | C1 | N | C2 | 7.1° | 5.0° |
| O1 | C1 | C | H3 | 0.0° | 0.0° |
| O1 | C1 | C | H4 | 120.0° | 120.0° |
| O1 | C1 | C | H5 | 120.0° | 120.0° |
| O1 | C1 | N | H6 | 172.8° | 175.0° |
| C3 | C2 | N | C1 | 46.9° | 121.5° |
| C3 | C2 | N | C6 | 176.5° | 179.9° |
| C3 | C2 | C6 | N1 | 0.7° | 0.0° |
| C3 | C2 | C6 | O | 179.1° | 180.0° |
| C3 | C2 | N | H6 | 133.1° | 58.5° |
| C5 | N1 | C6 | C2 | 0.6° | 0.3° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 177.7° | 179.7° |
| C1 | N | C2 | H6 | 180.0° | 179.9° |
| C1 | N | C2 | C6 | 129.7° | 58.6° |
| N | C1 | C | H3 | 179.5° | 180.0° |
| N | C1 | C | H4 | 60.5° | 60.0° |
| N | C1 | C | H5 | 59.5° | 60.0° |
| C | C1 | N | C2 | 172.4° | 175.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C | C1 | N | H6 | 7.7° | 5.0° |
| N | C2 | C6 | N1 | 176.1° | 179.9° |
| N | C2 | C6 | O | 2.3° | 0.1° |
| N | C2 | C3 | H7 | 5.2° | 0.4° |
| C2 | C6 | N1 | O | 178.4° | 180.0° |
| C2 | C6 | N1 | H1 | 179.4° | 180.0° |
| C6 | C2 | N | H6 | 50.4° | 121.5° |
| C6 | C2 | C3 | H7 | 178.5° | 179.7° |
| C6 | N1 | C5 | H2 | 178.9° | 180.0° |
| O | C6 | N1 | H1 | 2.3° | 0.1° |
| H1 | N1 | C5 | H2 | 1.1° | 0.3° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
