HMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.42Å | 1.39Å | |
| C1 | C5 | sing | 1.53Å | 1.67Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.37Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.51Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.50Å | 1.59Å | |
| C3 | C9 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.54Å | 1.64Å | |
| C4 | O2 | sing | 1.44Å | 1.40Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C11 | sing | 1.52Å | 1.53Å | |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| C7 | O6 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.38Å | 1.46Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | C10 | sing | 1.35Å | 1.38Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | sing | 1.40Å | 1.47Å | Aromatic |
| C10 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C11 | C15 | doub | 1.39Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.46Å | Aromatic |
| C13 | O3 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| C14 | O4 | sing | 1.36Å | 1.38Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | C16 | sing | 1.44Å | 1.44Å | |
| C16 | O4 | sing | 1.44Å | 1.44Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C5 | 108.4° | 109.2° |
| O1 | C1 | H11 | 110.1° | 109.5° |
| O1 | C1 | H12A | 109.8° | 109.5° |
| C1 | O1 | C2 | 116.0° | 106.5° |
| C5 | C1 | H11 | 110.0° | 109.5° |
| C5 | C1 | H12A | 109.8° | 109.6° |
| C1 | C5 | C4 | 109.8° | 109.3° |
| C1 | C5 | O5 | 95.7° | 112.1° |
| C1 | C5 | C11 | 124.9° | 109.7° |
| H11 | C1 | H12A | 108.7° | 109.5° |
| O1 | C2 | C3 | 120.4° | 121.8° |
| O1 | C2 | C6 | 121.8° | 118.3° |
| C3 | C2 | C6 | 117.8° | 119.9° |
| C2 | C3 | C4 | 119.2° | 122.3° |
| C2 | C3 | C9 | 120.1° | 119.6° |
| C2 | C6 | C7 | 122.5° | 120.3° |
| C2 | C6 | H6 | 118.7° | 119.8° |
| C4 | C3 | C9 | 120.7° | 118.1° |
| C3 | C4 | C5 | 113.5° | 111.0° |
| C3 | C4 | O2 | 102.2° | 109.3° |
| C3 | C4 | H4 | 110.9° | 110.7° |
| C3 | C9 | C8 | 120.2° | 120.6° |
| C3 | C9 | H9 | 119.9° | 119.7° |
| C5 | C4 | O2 | 107.1° | 104.0° |
| C5 | C4 | H4 | 106.3° | 110.8° |
| C4 | C5 | O5 | 116.5° | 111.9° |
| C4 | C5 | C11 | 99.2° | 101.7° |
| O2 | C4 | H4 | 117.0° | 110.9° |
| C4 | O2 | C10 | 114.6° | 109.3° |
| O5 | C5 | C11 | 111.9° | 111.5° |
| C5 | O5 | HO5 | 109.5° | 106.8° |
| C5 | C11 | C10 | 111.3° | 107.3° |
| C5 | C11 | C15 | 128.6° | 128.9° |
| C7 | C6 | H6 | 118.7° | 119.8° |
| C6 | C7 | C8 | 118.0° | 119.7° |
| C6 | C7 | O6 | 121.2° | 120.2° |
| C8 | C7 | O6 | 120.8° | 120.1° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C7 | C8 | H8 | 119.3° | 120.0° |
| C7 | O6 | HO6 | 109.5° | 106.8° |
| C9 | C8 | H8 | 119.3° | 120.1° |
| C8 | C9 | H9 | 119.9° | 119.7° |
| O2 | C10 | C11 | 107.6° | 111.4° |
| O2 | C10 | C12 | 128.8° | 127.0° |
| C11 | C10 | C12 | 123.6° | 121.5° |
| C10 | C11 | C15 | 120.1° | 123.8° |
| C10 | C12 | C13 | 116.0° | 115.1° |
| C10 | C12 | H12 | 122.0° | 122.5° |
| C11 | C15 | C14 | 116.2° | 114.6° |
| C11 | C15 | H15 | 121.9° | 122.7° |
| C13 | C12 | H12 | 122.0° | 122.4° |
| C12 | C13 | C14 | 122.1° | 122.7° |
| C12 | C13 | O3 | 128.8° | 128.6° |
| C14 | C13 | O3 | 109.2° | 108.7° |
| C13 | C14 | C15 | 122.0° | 122.3° |
| C13 | C14 | O4 | 108.0° | 108.9° |
| C13 | O3 | C16 | 107.0° | 105.5° |
| C15 | C14 | O4 | 130.0° | 128.8° |
| C14 | C15 | H15 | 121.9° | 122.7° |
| C14 | O4 | C16 | 107.2° | 105.4° |
| O3 | C16 | O4 | 108.6° | 104.0° |
| O3 | C16 | H161 | 109.9° | 110.6° |
| O3 | C16 | H162 | 109.8° | 110.5° |
| O4 | C16 | H161 | 109.9° | 110.5° |
| O4 | C16 | H162 | 109.7° | 110.5° |
| H161 | C16 | H162 | 108.9° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C5 | H11 | 120.4° | 119.9° |
| O1 | C1 | C5 | H12A | 120.0° | 119.9° |
| O1 | C1 | H11 | H12A | 120.3° | 120.1° |
| C1 | O1 | C2 | C3 | 37.3° | 39.5° |
| C1 | O1 | C2 | C6 | 143.2° | 141.9° |
| O1 | C1 | C5 | C4 | 57.6° | 63.7° |
| O1 | C1 | C5 | O5 | 178.5° | 61.1° |
| O1 | C1 | C5 | C11 | 59.7° | 174.4° |
| C5 | C1 | H11 | H12A | 120.3° | 120.2° |
| C5 | C1 | O1 | C2 | 65.2° | 70.3° |
| C1 | C5 | C4 | C3 | 24.1° | 24.0° |
| C1 | C5 | C4 | O5 | 107.4° | 124.8° |
| C1 | C5 | C4 | C11 | 132.4° | 116.0° |
| C1 | C5 | C4 | O2 | 136.1° | 93.4° |
| C1 | C5 | C4 | H4 | 98.1° | 147.5° |
| C1 | C5 | O5 | C11 | 131.3° | 123.5° |
| C1 | C5 | O5 | HO5 | 64.7° | 62.1° |
| C1 | C5 | C11 | C10 | 124.0° | 102.3° |
| C1 | C5 | C11 | C15 | 56.6° | 78.7° |
| H11 | C1 | O1 | C2 | 55.1° | 169.8° |
| H11 | C1 | C5 | C4 | 62.8° | 176.4° |
| H11 | C1 | C5 | O5 | 58.1° | 58.8° |
| H11 | C1 | C5 | C11 | 179.8° | 65.7° |
| H12A | C1 | O1 | C2 | 174.7° | 49.7° |
| H12A | C1 | C5 | C4 | 177.6° | 56.3° |
| H12A | C1 | C5 | O5 | 61.5° | 179.0° |
| H12A | C1 | C5 | C11 | 60.3° | 54.5° |
| O1 | C2 | C3 | C6 | 179.6° | 178.6° |
| O1 | C2 | C3 | C4 | 0.4° | 2.0° |
| O1 | C2 | C3 | C9 | 179.2° | 178.1° |
| O1 | C2 | C6 | C7 | 179.5° | 178.0° |
| O1 | C2 | C6 | H6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C9 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 2.2° | 5.1° |
| C2 | C3 | C4 | O2 | 112.7° | 119.1° |
| C2 | C3 | C4 | H4 | 121.9° | 118.4° |
| C3 | C2 | C6 | C7 | 0.1° | 0.7° |
| C3 | C2 | C6 | H6 | 179.9° | 178.8° |
| C2 | C3 | C9 | C8 | 0.5° | 0.2° |
| C2 | C3 | C9 | H9 | 179.5° | 179.8° |
| C6 | C2 | C3 | C4 | 180.0° | 179.4° |
| C6 | C2 | C3 | C9 | 0.4° | 0.5° |
| C2 | C6 | C7 | H6 | 180.0° | 178.0° |
| C2 | C6 | C7 | C8 | 0.2° | 0.5° |
| C2 | C6 | C7 | O6 | 179.7° | 179.7° |
| C3 | C4 | C5 | O2 | 112.0° | 117.4° |
| C3 | C4 | C5 | H4 | 122.2° | 123.5° |
| C3 | C4 | O2 | H4 | 121.3° | 122.4° |
| C3 | C4 | C5 | O5 | 131.5° | 100.8° |
| C3 | C4 | C5 | C11 | 108.3° | 140.0° |
| C4 | C3 | C9 | C8 | 180.0° | 179.7° |
| C4 | C3 | C9 | H9 | 0.0° | 0.3° |
| C3 | C4 | O2 | C10 | 115.0° | 143.8° |
| C9 | C3 | C4 | C5 | 178.3° | 174.8° |
| C9 | C3 | C4 | O2 | 66.8° | 60.8° |
| C9 | C3 | C4 | H4 | 58.6° | 61.7° |
| C3 | C9 | C8 | C7 | 0.2° | 0.0° |
| C3 | C9 | C8 | H9 | 180.0° | 180.0° |
| C3 | C9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C4 | O2 | H4 | 119.1° | 119.1° |
| C4 | C5 | O5 | C11 | 113.1° | 113.2° |
| C5 | C4 | O2 | C10 | 4.6° | 25.2° |
| C4 | C5 | O5 | HO5 | 50.9° | 174.7° |
| C4 | C5 | C11 | C10 | 1.9° | 13.4° |
| C4 | C5 | C11 | C15 | 178.7° | 165.6° |
| O2 | C4 | C5 | O5 | 116.5° | 141.8° |
| O2 | C4 | C5 | C11 | 3.7° | 22.6° |
| C4 | O2 | C10 | C11 | 3.3° | 17.4° |
| C4 | O2 | C10 | C12 | 177.8° | 162.8° |
| H4 | C4 | C5 | O5 | 9.3° | 22.7° |
| H4 | C4 | C5 | C11 | 129.5° | 96.5° |
| H4 | C4 | O2 | C10 | 123.7° | 93.9° |
| O5 | C5 | C11 | C10 | 121.6° | 132.9° |
| O5 | C5 | C11 | C15 | 57.7° | 46.2° |
| C5 | C11 | C10 | O2 | 0.5° | 1.5° |
| C11 | C5 | O5 | HO5 | 164.0° | 61.4° |
| C5 | C11 | C10 | C15 | 179.5° | 179.1° |
| C5 | C11 | C10 | C12 | 179.5° | 178.7° |
| C5 | C11 | C15 | C14 | 179.5° | 178.8° |
| C5 | C11 | C15 | H15 | 0.4° | 1.3° |
| C6 | C7 | C8 | O6 | 179.9° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C6 | C7 | C8 | H8 | 179.8° | 179.8° |
| C6 | C7 | O6 | HO6 | 64.1° | 90.3° |
| H6 | C6 | C7 | C8 | 179.8° | 178.6° |
| H6 | C6 | C7 | O6 | 0.3° | 1.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | O6 | HO6 | 116.0° | 90.0° |
| O6 | C7 | C8 | C9 | 179.8° | 179.9° |
| O6 | C7 | C8 | H8 | 0.2° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| O2 | C10 | C11 | C12 | 178.9° | 179.8° |
| O2 | C10 | C11 | C15 | 178.9° | 179.4° |
| O2 | C10 | C12 | C13 | 178.9° | 179.4° |
| O2 | C10 | C12 | H12 | 1.1° | 0.6° |
| C11 | C10 | C12 | C13 | 0.2° | 0.4° |
| C11 | C10 | C12 | H12 | 179.8° | 179.6° |
| C10 | C11 | C15 | C14 | 0.2° | 0.2° |
| C10 | C11 | C15 | H15 | 179.8° | 179.8° |
| C12 | C10 | C11 | C15 | 0.0° | 0.4° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.2° | 0.0° |
| C10 | C12 | C13 | O3 | 179.9° | 179.9° |
| C11 | C15 | C14 | C13 | 0.2° | 0.2° |
| C11 | C15 | C14 | H15 | 180.0° | 179.9° |
| C11 | C15 | C14 | O4 | 180.0° | 180.0° |
| C12 | C13 | C14 | O3 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | O4 | 179.8° | 179.9° |
| C12 | C13 | O3 | C16 | 179.8° | 163.5° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | O3 | 0.1° | 0.1° |
| C13 | C14 | C15 | O4 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | O3 | C16 | 0.0° | 16.6° |
| C13 | C14 | O4 | C16 | 0.1° | 16.7° |
| O3 | C13 | C14 | C15 | 179.9° | 179.8° |
| O3 | C13 | C14 | O4 | 0.1° | 0.1° |
| C13 | O3 | C16 | O4 | 0.0° | 26.2° |
| C13 | O3 | C16 | H161 | 120.3° | 92.5° |
| C13 | O3 | C16 | H162 | 120.0° | 144.7° |
| C15 | C14 | O4 | C16 | 179.9° | 163.2° |
| O4 | C14 | C15 | H15 | 0.0° | 0.0° |
| C14 | O4 | C16 | O3 | 0.0° | 26.2° |
| C14 | O4 | C16 | H161 | 120.3° | 92.5° |
| C14 | O4 | C16 | H162 | 120.0° | 144.8° |
| O3 | C16 | O4 | H161 | 120.3° | 118.7° |
| O3 | C16 | O4 | H162 | 120.0° | 118.6° |
| O3 | C16 | H161 | H162 | 120.2° | 122.7° |
| O4 | C16 | H161 | H162 | 120.2° | 122.6° |
