HMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C1 | O19 | sing | 1.36Å | 1.41Å | |
| C2 | C3 | sing | 1.37Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.47Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | O10 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.47Å | 1.52Å | Aromatic |
| C7 | O18 | doub | 1.22Å | 1.29Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.47Å | Aromatic |
| C9 | O10 | sing | 1.34Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.53Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.25Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O19 | C20 | sing | 1.43Å | 1.36Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.8° | 120.6° |
| C2 | C1 | O19 | 120.3° | 119.7° |
| C1 | C2 | C3 | 123.0° | 120.4° |
| C1 | C2 | H2 | 118.1° | 119.8° |
| C6 | C1 | O19 | 121.9° | 119.7° |
| C1 | C6 | C5 | 121.3° | 119.7° |
| C1 | C6 | H6 | 121.4° | 120.1° |
| C1 | O19 | C20 | 122.2° | 106.8° |
| C3 | C2 | H2 | 118.9° | 119.8° |
| C2 | C3 | C4 | 117.4° | 119.6° |
| C2 | C3 | H3 | 121.4° | 120.2° |
| C4 | C3 | H3 | 121.2° | 120.2° |
| C3 | C4 | C5 | 122.7° | 120.4° |
| C3 | C4 | C7 | 118.3° | 121.5° |
| C5 | C4 | C7 | 119.0° | 118.0° |
| C4 | C5 | C6 | 117.9° | 119.2° |
| C4 | C5 | O10 | 124.4° | 119.9° |
| C4 | C7 | C8 | 115.3° | 116.3° |
| C4 | C7 | O18 | 119.5° | 121.8° |
| C6 | C5 | O10 | 117.7° | 120.9° |
| C5 | C6 | H6 | 117.3° | 120.1° |
| C5 | O10 | C9 | 117.4° | 122.7° |
| C8 | C7 | O18 | 125.2° | 121.9° |
| C7 | C8 | C9 | 119.8° | 118.3° |
| C7 | C8 | C11 | 118.2° | 120.8° |
| C9 | C8 | C11 | 122.0° | 120.9° |
| C8 | C9 | O10 | 124.1° | 122.1° |
| C8 | C9 | H9 | 117.0° | 118.9° |
| C8 | C11 | C12 | 121.9° | 120.1° |
| C8 | C11 | C16 | 119.2° | 120.1° |
| O10 | C9 | H9 | 118.9° | 119.0° |
| C12 | C11 | C16 | 118.9° | 119.8° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H12 | 121.2° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.0° |
| C11 | C16 | H16 | 124.0° | 120.0° |
| C13 | C12 | H12 | 117.8° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.1° |
| C12 | C13 | H13 | 116.6° | 119.9° |
| C14 | C13 | H13 | 124.8° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | O17 | 121.3° | 119.9° |
| C15 | C14 | O17 | 118.1° | 119.9° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | O17 | H17 | 121.3° | 106.8° |
| C16 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | H16 | 115.9° | 120.0° |
| O19 | C20 | H201 | 122.1° | 109.5° |
| O19 | C20 | H202 | 107.7° | 109.5° |
| O19 | C20 | H203 | 107.7° | 109.5° |
| H201 | C20 | H202 | 107.7° | 109.4° |
| H201 | C20 | H203 | 107.7° | 109.5° |
| H202 | C20 | H203 | 102.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O19 | 178.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.5° |
| C2 | C1 | C6 | H6 | 178.9° | 179.8° |
| C2 | C1 | O19 | C20 | 177.3° | 0.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C6 | C1 | C2 | H2 | 179.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.8° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | O10 | 178.9° | 179.4° |
| C6 | C1 | O19 | C20 | 1.2° | 179.7° |
| O19 | C1 | C2 | C3 | 177.6° | 179.9° |
| O19 | C1 | C2 | H2 | 2.4° | 0.1° |
| O19 | C1 | C6 | C5 | 177.4° | 179.7° |
| O19 | C1 | C6 | H6 | 2.5° | 0.0° |
| C1 | O19 | C20 | H201 | 180.0° | 179.9° |
| C1 | O19 | C20 | H202 | 54.7° | 60.0° |
| C1 | O19 | C20 | H203 | 54.8° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C2 | C3 | C4 | C7 | 178.0° | 179.7° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.6° |
| C3 | C4 | C5 | O10 | 179.9° | 179.6° |
| C3 | C4 | C7 | C8 | 178.6° | 167.7° |
| C3 | C4 | C7 | O18 | 0.3° | 12.2° |
| H3 | C3 | C4 | C5 | 179.1° | 179.8° |
| H3 | C3 | C4 | C7 | 2.0° | 0.3° |
| C4 | C5 | C6 | O10 | 179.2° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 179.6° |
| C5 | C4 | C7 | C8 | 0.4° | 12.2° |
| C5 | C4 | C7 | O18 | 179.3° | 167.9° |
| C4 | C5 | O10 | C9 | 1.5° | 14.5° |
| C7 | C4 | C5 | C6 | 178.2° | 179.3° |
| C7 | C4 | C5 | O10 | 1.0° | 0.5° |
| C4 | C7 | C8 | O18 | 178.9° | 179.9° |
| C4 | C7 | C8 | C9 | 1.1° | 12.4° |
| C4 | C7 | C8 | C11 | 177.5° | 167.8° |
| C6 | C5 | O10 | C9 | 177.6° | 165.3° |
| O10 | C5 | C6 | H6 | 1.1° | 0.3° |
| C5 | O10 | C9 | C8 | 0.7° | 14.7° |
| C5 | O10 | C9 | H9 | 179.3° | 165.3° |
| C7 | C8 | C9 | C11 | 178.5° | 179.8° |
| C7 | C8 | C9 | O10 | 0.6° | 0.4° |
| C7 | C8 | C9 | H9 | 179.4° | 179.5° |
| C7 | C8 | C11 | C12 | 57.3° | 120.0° |
| C7 | C8 | C11 | C16 | 122.2° | 59.8° |
| O18 | C7 | C8 | C9 | 180.0° | 167.7° |
| O18 | C7 | C8 | C11 | 1.4° | 12.1° |
| C8 | C9 | O10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C11 | C12 | 124.1° | 59.8° |
| C9 | C8 | C11 | C16 | 56.4° | 120.3° |
| C11 | C8 | C9 | O10 | 177.9° | 179.4° |
| C11 | C8 | C9 | H9 | 2.0° | 0.6° |
| C8 | C11 | C12 | C16 | 179.5° | 179.8° |
| C8 | C11 | C12 | C13 | 179.5° | 180.0° |
| C8 | C11 | C12 | H12 | 0.4° | 0.1° |
| C8 | C11 | C16 | C15 | 179.5° | 179.7° |
| C8 | C11 | C16 | H16 | 0.5° | 0.2° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | H16 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.0° | 0.2° |
| C16 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.0° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | O17 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | O17 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C13 | C14 | O17 | H17 | 179.9° | 90.0° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | O17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | O17 | H17 | 0.7° | 90.0° |
| O17 | C14 | C15 | C16 | 179.6° | 179.7° |
| O17 | C14 | C15 | H15 | 0.5° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.3° |
| O19 | C20 | H201 | H202 | 125.2° | 120.0° |
| O19 | C20 | H201 | H203 | 125.2° | 120.1° |
| O19 | C20 | H202 | H203 | 113.3° | 120.0° |
| H201 | C20 | H202 | H203 | 113.3° | 120.0° |
