VCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C2 | sing | 1.89Å | 1.83Å | |
| C | C1 | sing | 1.51Å | 1.45Å | |
| C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| O | C4 | doub | 1.22Å | 1.19Å | |
| C1 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.45Å | |
| C3 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.36Å | |
| N1 | N | sing | 1.28Å | 1.34Å | Aromatic |
| O1 | C5 | sing | 1.45Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C2 | C1 | 126.2° | 127.2° |
| BR | C2 | C3 | 126.9° | 127.2° |
| C | C1 | C2 | 129.4° | 126.4° |
| C | C1 | N1 | 125.4° | 126.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C2 | C3 | 106.9° | 105.5° |
| C2 | C1 | N1 | 105.3° | 107.1° |
| C2 | C3 | C4 | 124.8° | 126.4° |
| C2 | C3 | N | 110.0° | 107.1° |
| O | C4 | C3 | 122.1° | 120.1° |
| O | C4 | O1 | 114.0° | 119.9° |
| C1 | N1 | N | 112.8° | 110.2° |
| C1 | N1 | H1 | 123.6° | 124.9° |
| C4 | C3 | N | 125.2° | 126.5° |
| C3 | C4 | O1 | 123.9° | 120.0° |
| C3 | N | N1 | 105.0° | 110.1° |
| C4 | O1 | C5 | 120.6° | 117.0° |
| N | N1 | H1 | 123.6° | 124.9° |
| O1 | C5 | H2 | 109.5° | 109.5° |
| O1 | C5 | H3 | 109.4° | 109.4° |
| O1 | C5 | H4 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C2 | C1 | C | 1.1° | 0.0° |
| BR | C2 | C1 | C3 | 180.0° | 180.0° |
| BR | C2 | C1 | N1 | 179.5° | 180.0° |
| BR | C2 | C3 | C4 | 3.4° | 0.0° |
| BR | C2 | C3 | N | 179.3° | 180.0° |
| C | C1 | C2 | N1 | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 179.0° | 180.0° |
| C | C1 | N1 | N | 179.4° | 180.0° |
| C | C1 | N1 | H1 | 0.6° | 0.3° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C3 | N | 0.7° | 0.0° |
| C2 | C1 | N1 | N | 0.1° | 0.0° |
| C2 | C1 | N1 | H1 | 179.9° | 179.8° |
| C2 | C1 | C | H5 | 90.4° | 90.0° |
| C2 | C1 | C | H6 | 149.6° | 30.0° |
| C2 | C1 | C | H7 | 29.6° | 150.0° |
| C2 | C3 | C4 | O | 5.3° | 0.0° |
| C3 | C2 | C1 | N1 | 0.5° | 0.0° |
| C2 | C3 | C4 | N | 177.0° | 180.0° |
| C2 | C3 | C4 | O1 | 174.9° | 180.0° |
| C2 | C3 | N | N1 | 0.6° | 0.0° |
| O | C4 | C3 | O1 | 179.8° | 180.0° |
| O | C4 | C3 | N | 171.7° | 180.0° |
| O | C4 | O1 | C5 | 179.7° | 0.0° |
| C1 | N1 | N | C3 | 0.3° | 0.0° |
| C1 | N1 | N | H1 | 180.0° | 179.8° |
| N1 | C1 | C | H5 | 90.3° | 90.0° |
| N1 | C1 | C | H6 | 29.7° | 150.0° |
| N1 | C1 | C | H7 | 149.7° | 29.9° |
| C4 | C3 | N | N1 | 176.7° | 180.0° |
| C3 | C4 | O1 | C5 | 0.4° | 180.0° |
| N | C3 | C4 | O1 | 8.2° | 0.0° |
| C3 | N | N1 | H1 | 179.7° | 179.8° |
| C4 | O1 | C5 | H2 | 180.0° | 180.0° |
| C4 | O1 | C5 | H3 | 60.0° | 60.0° |
| C4 | O1 | C5 | H4 | 60.0° | 60.0° |
| O1 | C5 | H2 | H3 | 120.0° | 120.0° |
| O1 | C5 | H2 | H4 | 120.0° | 120.0° |
| O1 | C5 | H3 | H4 | 120.0° | 119.9° |
| H2 | C5 | H3 | H4 | 120.0° | 120.1° |
| H5 | C | H6 | H7 | 120.0° | 119.9° |
