WPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| BR | C3 | sing | 1.89Å | 1.89Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C3 | 121.8° | 120.7° |
| C4 | N1 | C5 | 117.6° | 121.8° |
| N1 | C4 | H1 | 119.1° | 119.7° |
| C4 | C3 | BR | 119.9° | 120.5° |
| C4 | C3 | C2 | 120.3° | 119.1° |
| C3 | C4 | H1 | 119.1° | 119.6° |
| N1 | C5 | C1 | 124.7° | 120.8° |
| N1 | C5 | H2 | 117.7° | 119.6° |
| BR | C3 | C2 | 119.6° | 120.4° |
| C3 | C2 | C1 | 118.8° | 118.4° |
| C3 | C2 | H3 | 120.6° | 120.8° |
| C5 | C1 | C2 | 116.9° | 119.2° |
| C5 | C1 | C | 121.6° | 120.4° |
| C1 | C5 | H2 | 117.7° | 119.7° |
| C2 | C1 | C | 121.4° | 120.4° |
| C1 | C2 | H3 | 120.6° | 120.8° |
| C1 | C | N | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| C | N | H6 | 109.5° | 111.0° |
| C | N | H7 | 109.5° | 111.0° |
| H4 | C | H5 | 109.4° | 109.4° |
| H6 | N | H7 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | BR | 174.9° | 180.0° |
| N1 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | N1 | C5 | C1 | 0.1° | 0.0° |
| C4 | N1 | C5 | H2 | 179.8° | 180.0° |
| C3 | C4 | N1 | C5 | 0.0° | 0.0° |
| C4 | C3 | BR | C2 | 175.6° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.1° |
| C4 | C3 | C2 | H3 | 178.5° | 180.0° |
| N1 | C5 | C1 | H2 | 180.0° | 180.0° |
| N1 | C5 | C1 | C2 | 1.0° | 0.0° |
| N1 | C5 | C1 | C | 175.5° | 179.9° |
| C5 | N1 | C4 | H1 | 180.0° | 180.0° |
| BR | C3 | C2 | C1 | 174.1° | 180.0° |
| BR | C3 | C4 | H1 | 5.1° | 0.0° |
| BR | C3 | C2 | H3 | 5.9° | 0.0° |
| C3 | C2 | C1 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 174.9° | 179.9° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C5 | C1 | C2 | C | 176.5° | 179.9° |
| C5 | C1 | C | N | 82.8° | 90.0° |
| C5 | C1 | C2 | H3 | 178.3° | 180.0° |
| C5 | C1 | C | H4 | 157.2° | 150.0° |
| C5 | C1 | C | H5 | 37.2° | 30.0° |
| C2 | C1 | C | N | 100.8° | 89.9° |
| C2 | C1 | C5 | H2 | 179.0° | 180.0° |
| C2 | C1 | C | H4 | 19.2° | 30.1° |
| C2 | C1 | C | H5 | 139.2° | 150.0° |
| C1 | C | N | H4 | 120.0° | 120.0° |
| C1 | C | N | H5 | 120.0° | 120.0° |
| C | C1 | C5 | H2 | 4.5° | 0.1° |
| C | C1 | C2 | H3 | 5.1° | 0.1° |
| C1 | C | H4 | H5 | 120.0° | 119.9° |
| C1 | C | N | H6 | 180.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 56.1° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| C | N | H6 | H7 | 120.0° | 123.9° |
| H4 | C | N | H6 | 60.0° | 60.0° |
| H4 | C | N | H7 | 180.0° | 176.1° |
| H5 | C | N | H6 | 60.0° | 60.0° |
| H5 | C | N | H7 | 60.0° | 63.9° |
