A1CWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.89Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 123.3° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C1 | N1 | H4 | 118.3° | 120.0° |
| N1 | C2 | O1 | 123.3° | 120.0° |
| N1 | C2 | C3 | 116.2° | 120.0° |
| C2 | N1 | H4 | 118.4° | 120.0° |
| O1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.7° |
| C2 | C3 | N2 | 117.2° | 119.7° |
| C3 | C4 | C5 | 118.9° | 119.1° |
| C4 | C3 | N2 | 123.0° | 120.5° |
| C3 | C4 | H5 | 120.5° | 120.4° |
| C4 | C5 | C6 | 118.9° | 118.5° |
| C5 | C4 | H5 | 120.5° | 120.5° |
| C4 | C5 | H6 | 120.6° | 120.7° |
| C5 | C6 | BR1 | 120.7° | 120.3° |
| C5 | C6 | C7 | 119.2° | 119.4° |
| C6 | C5 | H6 | 120.5° | 120.8° |
| BR1 | C6 | C7 | 120.1° | 120.3° |
| C6 | C7 | N2 | 122.3° | 120.9° |
| C6 | C7 | H7 | 118.8° | 119.6° |
| C7 | N2 | C3 | 117.6° | 121.6° |
| N2 | C7 | H7 | 118.8° | 119.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 180.0° |
| C1 | N1 | C2 | O1 | 179.5° | 0.0° |
| C1 | N1 | C2 | C3 | 0.8° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 82.1° | 180.0° |
| N1 | C2 | C3 | N2 | 99.1° | 0.3° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | C4 | 97.6° | 0.0° |
| O1 | C2 | C3 | N2 | 81.2° | 179.8° |
| O1 | C2 | N1 | H4 | 0.5° | 180.0° |
| C2 | C3 | C4 | N2 | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | N2 | C7 | 179.6° | 179.7° |
| C2 | C3 | C4 | H5 | 0.5° | 0.0° |
| C3 | C2 | N1 | H4 | 179.2° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | N2 | C7 | 0.8° | 0.6° |
| C3 | C4 | C5 | H6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | BR1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | N2 | 0.7° | 0.3° |
| C5 | C6 | BR1 | C7 | 179.8° | 180.0° |
| C5 | C6 | C7 | N2 | 0.1° | 0.3° |
| C6 | C5 | C4 | H5 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| BR1 | C6 | C7 | N2 | 179.9° | 179.7° |
| BR1 | C6 | C5 | H6 | 0.1° | 0.0° |
| BR1 | C6 | C7 | H7 | 0.1° | 0.0° |
| C6 | C7 | N2 | H7 | 180.0° | 179.6° |
| C6 | C7 | N2 | C3 | 0.4° | 0.6° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| N2 | C3 | C4 | H5 | 179.2° | 179.7° |
| C3 | N2 | C7 | H7 | 179.6° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 0.0° | 0.1° |
| H2 | C1 | N1 | H4 | 120.0° | 120.0° |
| H3 | C1 | N1 | H4 | 120.0° | 120.0° |
| H5 | C4 | C5 | H6 | 0.4° | 0.0° |
