HWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C3 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| C2 | N1 | sing | 1.36Å | 1.37Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.42Å | |
| C4 | C5 | doub | 1.37Å | 1.39Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.40Å | 1.38Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C3 | C2 | 120.4° | 120.0° |
| BR1 | C3 | C4 | 119.1° | 120.0° |
| C3 | C2 | N1 | 120.8° | 120.8° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H4 | 119.6° | 119.6° |
| C2 | N1 | C1 | 118.5° | 119.6° |
| C2 | N1 | C6 | 122.5° | 120.8° |
| N1 | C2 | H4 | 119.6° | 119.6° |
| C1 | N1 | C6 | 119.0° | 119.6° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.0° | 119.3° |
| C3 | C4 | H5 | 120.5° | 120.4° |
| N1 | C6 | C5 | 115.6° | 120.0° |
| N1 | C6 | O1 | 119.4° | 120.1° |
| C4 | C5 | C6 | 121.5° | 119.2° |
| C4 | C5 | N2 | 118.6° | 120.4° |
| C5 | C4 | H5 | 120.5° | 120.4° |
| C5 | C6 | O1 | 125.0° | 120.0° |
| C6 | C5 | N2 | 119.8° | 120.4° |
| C5 | N2 | H7 | 109.5° | 120.0° |
| C5 | N2 | H6 | 109.4° | 120.0° |
| H7 | N2 | H6 | 109.4° | 120.0° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C3 | C2 | C4 | 179.6° | 179.5° |
| BR1 | C3 | C2 | N1 | 180.0° | 180.0° |
| BR1 | C3 | C4 | C5 | 179.5° | 180.0° |
| BR1 | C3 | C4 | H5 | 0.6° | 0.2° |
| BR1 | C3 | C2 | H4 | 0.1° | 0.5° |
| C3 | C2 | N1 | H4 | 180.0° | 179.5° |
| C3 | C2 | N1 | C1 | 179.6° | 179.7° |
| C3 | C2 | N1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H5 | 179.8° | 179.7° |
| C2 | N1 | C1 | C6 | 178.9° | 180.0° |
| N1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | O1 | 178.1° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 90.0° |
| C2 | N1 | C1 | H1 | 60.0° | 30.0° |
| C2 | N1 | C1 | H2 | 60.0° | 150.0° |
| C1 | N1 | C6 | C5 | 179.4° | 180.0° |
| C1 | N1 | C6 | O1 | 0.7° | 0.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | N2 | 178.6° | 179.8° |
| C4 | C3 | C2 | H4 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | O1 | 178.6° | 180.0° |
| N1 | C6 | C5 | N2 | 178.2° | 180.0° |
| C6 | N1 | C1 | H3 | 1.1° | 90.0° |
| C6 | N1 | C1 | H1 | 121.1° | 150.0° |
| C6 | N1 | C1 | H2 | 118.9° | 30.0° |
| C6 | N1 | C2 | H4 | 179.3° | 179.8° |
| C4 | C5 | C6 | N2 | 178.2° | 180.0° |
| C4 | C5 | C6 | O1 | 178.5° | 179.9° |
| C4 | C5 | N2 | H7 | 180.0° | 0.1° |
| C4 | C5 | N2 | H6 | 60.0° | 179.9° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C6 | C5 | N2 | H7 | 1.7° | 180.0° |
| C6 | C5 | N2 | H6 | 121.7° | 0.0° |
| O1 | C6 | C5 | N2 | 3.2° | 0.0° |
| N2 | C5 | C4 | H5 | 1.4° | 0.1° |
| C5 | N2 | H7 | H6 | 120.0° | 180.0° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
