A1IHP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.21Å | |
| C7 | O2 | sing | 1.34Å | 1.31Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O | sing | 1.43Å | 1.42Å | |
| O | C5 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.74Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 123.8° | 120.0° |
| O1 | C7 | C6 | 123.9° | 120.0° |
| O2 | C7 | C6 | 112.3° | 120.0° |
| C7 | O2 | H6 | 109.5° | 117.0° |
| C7 | C6 | O | 109.7° | 109.4° |
| C7 | C6 | H5 | 109.4° | 109.4° |
| C7 | C6 | H4 | 109.4° | 109.5° |
| C6 | O | C5 | 118.4° | 117.0° |
| O | C6 | H5 | 109.4° | 109.5° |
| O | C6 | H4 | 109.4° | 109.5° |
| O | C5 | C4 | 119.3° | 120.0° |
| O | C5 | C | 120.6° | 120.1° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | C | 120.2° | 119.9° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C4 | C3 | H2 | 120.3° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.1° |
| C5 | C | C1 | 119.9° | 120.0° |
| C5 | C | H | 120.0° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.1° |
| C3 | C2 | CL | 119.3° | 119.9° |
| C2 | C3 | H2 | 120.4° | 119.9° |
| C | C1 | C2 | 119.3° | 120.0° |
| C1 | C | H | 120.0° | 120.0° |
| C | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | CL | 119.3° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| H5 | C6 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C6 | 180.0° | 180.0° |
| O1 | C7 | C6 | O | 159.3° | 0.0° |
| O1 | C7 | C6 | H5 | 39.2° | 120.0° |
| O1 | C7 | C6 | H4 | 80.7° | 120.0° |
| O1 | C7 | O2 | H6 | 0.0° | 0.0° |
| O2 | C7 | C6 | O | 20.7° | 180.0° |
| O2 | C7 | C6 | H5 | 140.8° | 60.0° |
| O2 | C7 | C6 | H4 | 99.4° | 60.0° |
| C7 | C6 | O | H5 | 120.0° | 120.0° |
| C7 | C6 | O | H4 | 120.1° | 120.0° |
| C7 | C6 | O | C5 | 106.4° | 180.0° |
| C7 | C6 | H5 | H4 | 119.9° | 120.0° |
| C6 | C7 | O2 | H6 | 180.0° | 180.0° |
| C6 | O | C5 | C4 | 107.6° | 180.0° |
| C6 | O | C5 | C | 73.2° | 0.6° |
| O | C6 | H5 | H4 | 119.9° | 120.1° |
| O | C5 | C4 | C | 179.2° | 179.4° |
| O | C5 | C4 | C3 | 179.3° | 180.0° |
| O | C5 | C | C1 | 179.3° | 180.0° |
| O | C5 | C | H | 0.8° | 0.3° |
| O | C5 | C4 | H3 | 0.7° | 0.5° |
| C5 | O | C6 | H5 | 13.7° | 60.0° |
| C5 | O | C6 | H4 | 133.6° | 60.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | C5 | C | C1 | 0.1° | 0.6° |
| C4 | C5 | C | H | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 179.9° | 179.8° |
| C3 | C4 | C5 | C | 0.1° | 0.6° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | CL | 179.8° | 180.0° |
| C5 | C | C1 | H | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.0° | 0.3° |
| C5 | C | C1 | H1 | 180.0° | 179.7° |
| C | C5 | C4 | H3 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | CL | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | CL | 179.8° | 180.0° |
| C2 | C1 | C | H | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| CL | C2 | C1 | H1 | 0.2° | 0.0° |
| CL | C2 | C3 | H2 | 0.2° | 0.1° |
| H | C | C1 | H1 | 0.0° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.3° |
