4HY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.41Å | |
| C3 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | HC31 | sing | 1.08Å | 1.10Å | |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | HC41 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | I1 | sing | 2.09Å | 2.14Å | |
| C6 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | I2 | sing | 2.10Å | 2.09Å | |
| C7 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.39Å | |
| C8 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.40Å | |
| C9 | C11 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | I3 | sing | 2.10Å | 2.11Å | |
| C10 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | O3 | doub | 1.21Å | 1.25Å | |
| C14 | O4 | sing | 1.34Å | 1.26Å | |
| O1 | HO11 | sing | 0.97Å | 0.95Å | |
| O4 | HO41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C11 | 120.3° | 120.1° |
| C3 | C1 | C13 | 119.8° | 119.9° |
| C1 | C3 | C5 | 119.6° | 120.0° |
| C1 | C3 | HC31 | 121.9° | 120.0° |
| C11 | C1 | C13 | 119.8° | 120.0° |
| C1 | C11 | C9 | 119.3° | 120.1° |
| C1 | C11 | H111 | 117.3° | 119.9° |
| C1 | C13 | C14 | 117.0° | 109.5° |
| C1 | C13 | H131 | 109.5° | 109.5° |
| C1 | C13 | H132 | 109.5° | 109.5° |
| C4 | C2 | C12 | 120.3° | 120.0° |
| C4 | C2 | O2 | 116.3° | 120.0° |
| C2 | C4 | C6 | 121.3° | 119.9° |
| C2 | C4 | HC41 | 119.0° | 120.0° |
| C12 | C2 | O2 | 123.4° | 120.0° |
| C2 | C12 | C10 | 119.6° | 120.0° |
| C2 | C12 | H121 | 120.7° | 120.0° |
| C2 | O2 | C7 | 123.4° | 106.8° |
| C5 | C3 | HC31 | 118.6° | 120.0° |
| C3 | C5 | C7 | 121.1° | 119.9° |
| C3 | C5 | I1 | 120.6° | 120.0° |
| C6 | C4 | HC41 | 119.7° | 120.1° |
| C4 | C6 | C8 | 119.8° | 120.1° |
| C4 | C6 | I2 | 119.7° | 119.9° |
| C7 | C5 | I1 | 118.3° | 120.1° |
| C5 | C7 | C9 | 118.9° | 119.9° |
| C5 | C7 | O2 | 122.9° | 120.1° |
| C8 | C6 | I2 | 120.5° | 120.0° |
| C6 | C8 | C10 | 119.7° | 120.0° |
| C6 | C8 | O1 | 119.2° | 120.0° |
| C9 | C7 | O2 | 118.1° | 120.1° |
| C7 | C9 | C11 | 120.8° | 120.0° |
| C7 | C9 | I3 | 117.8° | 120.0° |
| C10 | C8 | O1 | 121.1° | 120.0° |
| C8 | C10 | C12 | 119.3° | 120.0° |
| C8 | C10 | H101 | 120.6° | 120.0° |
| C8 | O1 | HO11 | 119.2° | 106.8° |
| C11 | C9 | I3 | 121.4° | 120.0° |
| C9 | C11 | H111 | 123.4° | 120.0° |
| C12 | C10 | H101 | 120.1° | 119.9° |
| C10 | C12 | H121 | 119.6° | 120.0° |
| C14 | C13 | H131 | 109.5° | 109.5° |
| C14 | C13 | H132 | 109.5° | 109.5° |
| C13 | C14 | O3 | 117.7° | 120.0° |
| C13 | C14 | O4 | 116.3° | 120.0° |
| H131 | C13 | H132 | 100.6° | 109.4° |
| O3 | C14 | O4 | 126.0° | 120.0° |
| C14 | O4 | HO41 | 116.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C11 | C13 | 176.0° | 179.7° |
| C1 | C3 | C5 | HC31 | 180.0° | 180.0° |
| C1 | C3 | C5 | C7 | 0.1° | 0.0° |
| C1 | C3 | C5 | I1 | 177.8° | 180.0° |
| C3 | C1 | C11 | C9 | 0.8° | 0.5° |
| C3 | C1 | C11 | H111 | 179.2° | 179.9° |
| C3 | C1 | C13 | C14 | 90.1° | 90.0° |
| C3 | C1 | C13 | H131 | 35.1° | 30.0° |
| C3 | C1 | C13 | H132 | 144.6° | 150.0° |
| C11 | C1 | C3 | C5 | 0.8° | 0.3° |
| C11 | C1 | C3 | HC31 | 179.2° | 179.7° |
| C1 | C11 | C9 | C7 | 0.1° | 0.5° |
| C1 | C11 | C9 | H111 | 180.0° | 179.5° |
| C1 | C11 | C9 | I3 | 177.8° | 179.7° |
| C11 | C1 | C13 | C14 | 93.8° | 90.3° |
| C11 | C1 | C13 | H131 | 140.9° | 149.7° |
| C11 | C1 | C13 | H132 | 31.4° | 29.7° |
| C13 | C1 | C3 | C5 | 175.2° | 180.0° |
| C13 | C1 | C3 | HC31 | 4.8° | 0.1° |
| C13 | C1 | C11 | C9 | 175.3° | 179.8° |
| C13 | C1 | C11 | H111 | 4.7° | 0.3° |
| C1 | C13 | C14 | H131 | 125.3° | 120.1° |
| C1 | C13 | C14 | H132 | 125.3° | 120.0° |
| C1 | C13 | H131 | H132 | 115.3° | 120.0° |
| C1 | C13 | C14 | O3 | 19.4° | 0.0° |
| C1 | C13 | C14 | O4 | 160.9° | 180.0° |
| C4 | C2 | C12 | O2 | 177.8° | 179.8° |
| C2 | C4 | C6 | HC41 | 180.0° | 179.5° |
| C2 | C4 | C6 | C8 | 0.3° | 0.5° |
| C2 | C4 | C6 | I2 | 178.1° | 179.7° |
| C4 | C2 | O2 | C7 | 147.4° | 0.2° |
| C4 | C2 | C12 | C10 | 0.7° | 0.3° |
| C4 | C2 | C12 | H121 | 179.3° | 179.7° |
| C12 | C2 | C4 | C6 | 0.5° | 0.5° |
| C12 | C2 | C4 | HC41 | 179.5° | 180.0° |
| C12 | C2 | O2 | C7 | 34.7° | 180.0° |
| C2 | C12 | C10 | C8 | 0.1° | 0.0° |
| C2 | C12 | C10 | H121 | 180.0° | 180.0° |
| C2 | C12 | C10 | H101 | 179.9° | 179.9° |
| O2 | C2 | C4 | C6 | 177.5° | 179.7° |
| O2 | C2 | C4 | HC41 | 2.6° | 0.2° |
| C2 | O2 | C7 | C5 | 83.7° | 89.9° |
| C2 | O2 | C7 | C9 | 92.7° | 90.0° |
| O2 | C2 | C12 | C10 | 177.1° | 180.0° |
| O2 | C2 | C12 | H121 | 2.9° | 0.0° |
| C3 | C5 | C7 | I1 | 177.9° | 180.0° |
| C3 | C5 | C7 | C9 | 1.0° | 0.1° |
| C3 | C5 | C7 | O2 | 175.3° | 180.0° |
| HC31 | C3 | C5 | C7 | 179.9° | 180.0° |
| HC31 | C3 | C5 | I1 | 2.2° | 0.0° |
| C4 | C6 | C8 | I2 | 178.4° | 179.8° |
| C4 | C6 | C8 | C10 | 0.8° | 0.2° |
| C4 | C6 | C8 | O1 | 176.8° | 179.7° |
| HC41 | C4 | C6 | C8 | 179.7° | 180.0° |
| HC41 | C4 | C6 | I2 | 1.9° | 0.2° |
| C5 | C7 | C9 | O2 | 176.5° | 179.9° |
| C5 | C7 | C9 | C11 | 1.0° | 0.2° |
| C5 | C7 | C9 | I3 | 177.0° | 180.0° |
| I1 | C5 | C7 | C9 | 176.9° | 179.9° |
| I1 | C5 | C7 | O2 | 6.7° | 0.0° |
| C6 | C8 | C10 | O1 | 177.6° | 179.9° |
| C6 | C8 | C10 | C12 | 0.6° | 0.0° |
| C6 | C8 | C10 | H101 | 179.4° | 180.0° |
| C6 | C8 | O1 | HO11 | 180.0° | 90.0° |
| I2 | C6 | C8 | C10 | 177.5° | 180.0° |
| I2 | C6 | C8 | O1 | 4.8° | 0.1° |
| C7 | C9 | C11 | I3 | 178.0° | 179.8° |
| C7 | C9 | C11 | H111 | 179.9° | 180.0° |
| O2 | C7 | C9 | C11 | 175.5° | 179.7° |
| O2 | C7 | C9 | I3 | 6.4° | 0.1° |
| C8 | C10 | C12 | H101 | 180.0° | 179.9° |
| C8 | C10 | C12 | H121 | 179.9° | 180.0° |
| C10 | C8 | O1 | HO11 | 2.4° | 89.9° |
| O1 | C8 | C10 | C12 | 177.0° | 180.0° |
| O1 | C8 | C10 | H101 | 3.0° | 0.1° |
| I3 | C9 | C11 | H111 | 2.1° | 0.2° |
| H101 | C10 | C12 | H121 | 0.1° | 0.1° |
| C14 | C13 | H131 | H132 | 115.2° | 120.0° |
| C13 | C14 | O3 | O4 | 179.7° | 180.0° |
| C13 | C14 | O4 | HO41 | 180.0° | 180.0° |
| H131 | C13 | C14 | O3 | 144.7° | 120.0° |
| H131 | C13 | C14 | O4 | 35.6° | 60.0° |
| H132 | C13 | C14 | O3 | 105.9° | 120.0° |
| H132 | C13 | C14 | O4 | 73.9° | 60.0° |
| O3 | C14 | O4 | HO41 | 0.3° | 0.0° |
