HM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.77Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | HOM | sing | 1.09Å | 1.10Å | |
| C1 | H61 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 110.8° | 109.5° |
| C1 | C2 | N1 | 119.5° | 119.6° |
| C1 | C2 | C3 | 119.9° | 119.6° |
| C2 | C1 | HOM | 109.0° | 109.5° |
| C2 | C1 | H61 | 109.0° | 109.4° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| O1 | C1 | HOM | 109.0° | 109.4° |
| O1 | C1 | H61 | 109.0° | 109.5° |
| C2 | N1 | C6 | 121.5° | 121.8° |
| N1 | C2 | C3 | 120.5° | 120.7° |
| N1 | C6 | C5 | 120.7° | 120.8° |
| N1 | C6 | H5 | 119.7° | 119.6° |
| C2 | C3 | C4 | 119.3° | 119.2° |
| C2 | C3 | H3 | 120.3° | 120.4° |
| C4 | C3 | H3 | 120.3° | 120.5° |
| C3 | C4 | C5 | 118.3° | 118.4° |
| C3 | C4 | CL1 | 120.8° | 120.8° |
| C5 | C4 | CL1 | 120.8° | 120.8° |
| C4 | C5 | C6 | 119.7° | 119.1° |
| C4 | C5 | H4 | 120.2° | 120.5° |
| C6 | C5 | H4 | 120.2° | 120.4° |
| C5 | C6 | H5 | 119.7° | 119.6° |
| HOM | C1 | H61 | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | HOM | 120.0° | 120.0° |
| C2 | C1 | O1 | H61 | 120.0° | 120.0° |
| C1 | C2 | N1 | C3 | 179.7° | 180.0° |
| C1 | C2 | N1 | C6 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C1 | O1 | H6 | 180.0° | 180.0° |
| C2 | C1 | HOM | H61 | 119.4° | 120.0° |
| O1 | C1 | C2 | N1 | 36.9° | 180.0° |
| O1 | C1 | C2 | C3 | 142.8° | 0.0° |
| O1 | C1 | HOM | H61 | 119.5° | 120.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H5 | 179.9° | 180.0° |
| N1 | C2 | C1 | HOM | 156.8° | 60.0° |
| N1 | C2 | C1 | H61 | 83.1° | 60.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| N1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | CL1 | 180.0° | 180.0° |
| C3 | C2 | C1 | HOM | 22.9° | 120.0° |
| C3 | C2 | C1 | H61 | 97.2° | 120.0° |
| C3 | C4 | C5 | CL1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | CL1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.9° | 180.0° |
| CL1 | C4 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H6 | O1 | C1 | HOM | 60.0° | 60.0° |
| H6 | O1 | C1 | H61 | 60.1° | 60.0° |
