JHY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.22Å | 1.21Å | |
| C9 | N | sing | 1.35Å | 1.36Å | |
| C9 | O2 | sing | 1.34Å | 1.37Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.40Å | 1.39Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | O1 | doub | 1.21Å | 1.24Å | |
| C | O | sing | 1.34Å | 1.31Å | |
| O2 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.73Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | N | 129.3° | 125.3° |
| O3 | C9 | O2 | 122.6° | 125.3° |
| N | C9 | O2 | 107.9° | 109.4° |
| C9 | N | C2 | 123.6° | 126.2° |
| C9 | N | C3 | 109.4° | 107.5° |
| C9 | O2 | C8 | 107.3° | 109.2° |
| C2 | N | C3 | 126.2° | 126.3° |
| N | C2 | C1 | 111.2° | 109.5° |
| N | C2 | H21C | 109.0° | 109.4° |
| N | C2 | H22C | 109.0° | 109.5° |
| N | C3 | C8 | 105.5° | 106.6° |
| N | C3 | C4 | 133.0° | 133.3° |
| C2 | C1 | C | 115.1° | 109.5° |
| C1 | C2 | H21C | 109.0° | 109.5° |
| C1 | C2 | H22C | 109.0° | 109.5° |
| C2 | C1 | H11C | 108.0° | 109.5° |
| C2 | C1 | H12C | 108.1° | 109.4° |
| C1 | C | O1 | 125.7° | 120.0° |
| C1 | C | O | 110.4° | 120.0° |
| C | C1 | H11C | 108.1° | 109.5° |
| C | C1 | H12C | 108.0° | 109.5° |
| O1 | C | O | 123.9° | 120.0° |
| C | O | H | 109.5° | 117.0° |
| O2 | C8 | C3 | 109.8° | 107.3° |
| O2 | C8 | C7 | 128.1° | 133.0° |
| C3 | C8 | C7 | 122.2° | 119.7° |
| C8 | C3 | C4 | 121.5° | 120.1° |
| C8 | C7 | C6 | 117.2° | 120.0° |
| C8 | C7 | H7 | 121.4° | 120.0° |
| C3 | C4 | C5 | 117.1° | 119.8° |
| C3 | C4 | H4 | 121.5° | 120.1° |
| C7 | C6 | CL1 | 118.0° | 119.9° |
| C7 | C6 | C5 | 121.2° | 120.2° |
| C6 | C7 | H7 | 121.4° | 120.0° |
| CL1 | C6 | C5 | 120.9° | 119.9° |
| C6 | C5 | CL | 120.6° | 119.9° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| CL | C5 | C4 | 118.5° | 119.9° |
| C5 | C4 | H4 | 121.5° | 120.0° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | N | O2 | 175.9° | 179.7° |
| O3 | C9 | N | C2 | 16.4° | 0.0° |
| O3 | C9 | N | C3 | 173.4° | 180.0° |
| O3 | C9 | O2 | C8 | 175.0° | 180.0° |
| C9 | N | C2 | C3 | 168.5° | 180.0° |
| C9 | N | C2 | C1 | 66.5° | 90.0° |
| N | C9 | O2 | C8 | 1.3° | 0.3° |
| C9 | N | C3 | C8 | 2.7° | 0.2° |
| C9 | N | C3 | C4 | 178.0° | 180.0° |
| C9 | N | C2 | H21C | 173.2° | 150.0° |
| C9 | N | C2 | H22C | 53.7° | 30.0° |
| O2 | C9 | N | C2 | 167.6° | 179.7° |
| O2 | C9 | N | C3 | 2.5° | 0.3° |
| C9 | O2 | C8 | C3 | 0.4° | 0.2° |
| C9 | O2 | C8 | C7 | 178.9° | 180.0° |
| N | C2 | C1 | H21C | 120.3° | 120.0° |
| N | C2 | C1 | H22C | 120.2° | 120.0° |
| N | C2 | C1 | C | 179.7° | 180.0° |
| C2 | N | C3 | C8 | 167.1° | 179.8° |
| C2 | N | C3 | C4 | 12.2° | 0.0° |
| N | C2 | H21C | H22C | 119.2° | 120.0° |
| N | C2 | C1 | H11C | 59.4° | 60.0° |
| N | C2 | C1 | H12C | 58.9° | 60.0° |
| C3 | N | C2 | C1 | 102.0° | 90.0° |
| N | C3 | C8 | O2 | 1.9° | 0.0° |
| N | C3 | C8 | C4 | 179.4° | 179.9° |
| N | C3 | C8 | C7 | 179.5° | 179.8° |
| N | C3 | C4 | C5 | 179.3° | 179.9° |
| C3 | N | C2 | H21C | 18.3° | 30.0° |
| C3 | N | C2 | H22C | 137.8° | 150.0° |
| N | C3 | C4 | H4 | 0.7° | 0.0° |
| C2 | C1 | C | H11C | 120.8° | 120.0° |
| C2 | C1 | C | H12C | 120.8° | 120.0° |
| C2 | C1 | C | O1 | 23.3° | 0.0° |
| C2 | C1 | C | O | 156.9° | 180.0° |
| C1 | C2 | H21C | H22C | 119.2° | 120.0° |
| C2 | C1 | H11C | H12C | 117.4° | 120.0° |
| C1 | C | O1 | O | 179.7° | 180.0° |
| C | C1 | C2 | H21C | 59.5° | 60.0° |
| C | C1 | C2 | H22C | 60.0° | 60.0° |
| C | C1 | H11C | H12C | 117.4° | 120.0° |
| C1 | C | O | H | 179.8° | 180.0° |
| O1 | C | C1 | H11C | 97.5° | 120.0° |
| O1 | C | C1 | H12C | 144.1° | 120.0° |
| O1 | C | O | H | 0.0° | 0.0° |
| O | C | C1 | H11C | 82.2° | 60.0° |
| O | C | C1 | H12C | 36.1° | 60.0° |
| O2 | C8 | C3 | C7 | 178.6° | 179.8° |
| O2 | C8 | C3 | C4 | 178.7° | 179.9° |
| O2 | C8 | C7 | C6 | 178.4° | 180.0° |
| O2 | C8 | C7 | H7 | 1.6° | 0.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C8 | C7 | H7 | 179.9° | 179.8° |
| C8 | C3 | C4 | H4 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 0.0° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | CL1 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | CL | 180.0° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C7 | C6 | CL1 | C5 | 179.9° | 180.0° |
| C7 | C6 | C5 | CL | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| CL1 | C6 | C5 | CL | 0.0° | 0.0° |
| CL1 | C6 | C5 | C4 | 180.0° | 179.7° |
| CL1 | C6 | C7 | H7 | 0.0° | 0.1° |
| C6 | C5 | CL | C4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| CL | C5 | C4 | H4 | 0.0° | 0.0° |
| H21C | C2 | C1 | H11C | 179.7° | 179.9° |
| H21C | C2 | C1 | H12C | 61.4° | 60.0° |
| H22C | C2 | C1 | H11C | 60.8° | 60.0° |
| H22C | C2 | C1 | H12C | 179.2° | 180.0° |
