46V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| N1 | C1 | sing | 1.35Å | 1.36Å | |
| S | C1 | doub | 1.71Å | 1.68Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | BR | sing | 1.89Å | 1.90Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.74Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C3 | C4 | H1 | 120.3° | 119.9° |
| C4 | C3 | H4 | 119.6° | 120.0° |
| C3 | C2 | N1 | 122.2° | 120.0° |
| C3 | C2 | C7 | 118.3° | 119.9° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C4 | C5 | BR | 119.1° | 119.9° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C5 | C4 | H1 | 120.3° | 120.0° |
| C2 | N1 | C1 | 138.6° | 120.1° |
| N1 | C2 | C7 | 119.5° | 120.1° |
| C2 | N1 | H3 | 110.7° | 120.0° |
| N1 | C1 | S | 115.4° | 120.0° |
| N1 | C1 | N | 123.1° | 120.1° |
| C1 | N1 | H3 | 110.7° | 120.0° |
| S | C1 | N | 121.5° | 120.0° |
| C2 | C7 | C6 | 121.6° | 119.9° |
| C2 | C7 | CL | 119.8° | 120.0° |
| BR | C5 | C6 | 119.2° | 119.9° |
| C5 | C6 | C7 | 118.3° | 120.0° |
| C5 | C6 | H2 | 120.9° | 120.0° |
| C1 | N | C | 125.2° | 120.0° |
| C1 | N | H5 | 117.4° | 120.0° |
| C6 | C7 | CL | 118.6° | 120.0° |
| C7 | C6 | H2 | 120.8° | 120.0° |
| C | N | H5 | 117.4° | 120.0° |
| N | C | H6 | 109.5° | 109.4° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | N1 | 178.1° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.5° |
| C3 | C4 | C5 | BR | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | N1 | C7 | 178.6° | 179.5° |
| C3 | C2 | N1 | C1 | 91.3° | 44.4° |
| C3 | C2 | C7 | C6 | 0.5° | 0.2° |
| C3 | C2 | C7 | CL | 179.8° | 179.8° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C2 | N1 | H3 | 88.6° | 135.5° |
| C4 | C5 | BR | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 180.0° |
| C2 | N1 | C1 | S | 178.9° | 5.5° |
| C2 | N1 | C1 | N | 1.1° | 174.5° |
| N1 | C2 | C7 | C6 | 178.1° | 179.8° |
| N1 | C2 | C7 | CL | 1.6° | 0.3° |
| N1 | C2 | C3 | H4 | 1.9° | 0.5° |
| N1 | C1 | S | N | 180.0° | 180.0° |
| C1 | N1 | C2 | C7 | 87.2° | 136.1° |
| N1 | C1 | N | C | 0.9° | 180.0° |
| N1 | C1 | N | H5 | 179.1° | 0.0° |
| S | C1 | N | C | 179.2° | 0.0° |
| S | C1 | N1 | H3 | 1.1° | 174.6° |
| S | C1 | N | H5 | 0.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | CL | 179.7° | 180.0° |
| C2 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C2 | N1 | H3 | 92.8° | 44.0° |
| C7 | C2 | C3 | H4 | 179.5° | 180.0° |
| BR | C5 | C6 | C7 | 180.0° | 180.0° |
| BR | C5 | C4 | H1 | 0.0° | 0.0° |
| BR | C5 | C6 | H2 | 0.0° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C1 | N | C | H5 | 180.0° | 180.0° |
| N | C1 | N1 | H3 | 178.9° | 5.5° |
| C1 | N | C | H6 | 180.0° | 60.0° |
| C1 | N | C | H7 | 60.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 180.0° |
| CL | C7 | C6 | H2 | 0.2° | 0.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C | H6 | H8 | 120.0° | 120.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| H1 | C4 | C3 | H4 | 0.1° | 0.3° |
| H5 | N | C | H6 | 0.0° | 120.0° |
| H5 | N | C | H7 | 120.0° | 120.0° |
| H5 | N | C | H8 | 120.0° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
