HEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C3 | sing | 1.89Å | 1.89Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C3 | C4 | 117.8° | 120.7° |
| BR1 | C3 | C2 | 120.7° | 120.8° |
| C3 | C4 | C5 | 118.3° | 119.3° |
| C4 | C3 | C2 | 121.4° | 118.5° |
| C3 | C4 | H1 | 120.9° | 120.4° |
| C4 | C5 | N2 | 122.8° | 120.9° |
| C5 | C4 | H1 | 120.9° | 120.4° |
| C4 | C5 | H2 | 118.6° | 119.5° |
| C3 | C2 | C1 | 118.5° | 119.1° |
| C3 | C2 | H5 | 120.7° | 120.4° |
| C5 | N2 | C1 | 119.5° | 121.6° |
| N2 | C5 | H2 | 118.6° | 119.5° |
| C2 | C1 | N2 | 119.4° | 120.6° |
| C2 | C1 | N1 | 122.6° | 119.7° |
| C1 | C2 | H5 | 120.7° | 120.4° |
| N2 | C1 | N1 | 118.0° | 119.7° |
| C1 | N1 | H3 | 109.5° | 120.0° |
| C1 | N1 | H4 | 109.4° | 120.0° |
| H3 | N1 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C3 | C4 | C2 | 178.2° | 180.0° |
| BR1 | C3 | C4 | C5 | 179.5° | 180.0° |
| BR1 | C3 | C2 | C1 | 179.5° | 180.0° |
| BR1 | C3 | C4 | H1 | 0.5° | 0.2° |
| BR1 | C3 | C2 | H5 | 0.5° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | N2 | 1.0° | 0.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.0° | 180.0° |
| C4 | C3 | C2 | H5 | 178.6° | 180.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C5 | N2 | H2 | 180.0° | 180.0° |
| C4 | C5 | N2 | C1 | 3.3° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | N2 | 0.9° | 0.0° |
| C3 | C2 | C1 | N1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 178.7° | 179.8° |
| C5 | N2 | C1 | C2 | 3.1° | 0.0° |
| C5 | N2 | C1 | N1 | 177.9° | 180.0° |
| N2 | C5 | C4 | H1 | 179.0° | 179.8° |
| C2 | C1 | N2 | N1 | 178.9° | 180.0° |
| C2 | C1 | N1 | H3 | 178.9° | 180.0° |
| C2 | C1 | N1 | H4 | 61.1° | 0.0° |
| C1 | N2 | C5 | H2 | 176.7° | 180.0° |
| N2 | C1 | N1 | H3 | 0.0° | 0.0° |
| N2 | C1 | N1 | H4 | 120.0° | 180.0° |
| N2 | C1 | C2 | H5 | 179.1° | 180.0° |
| C1 | N1 | H3 | H4 | 120.0° | 180.0° |
| N1 | C1 | C2 | H5 | 0.2° | 0.0° |
| H1 | C4 | C5 | H2 | 1.0° | 0.2° |
