HUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O21 | sing | 1.43Å | 1.43Å | |
| O19 | C2 | sing | 1.36Å | 1.36Å | |
| O18 | C8 | doub | 1.22Å | 1.23Å | |
| O21 | C1 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.47Å | 1.39Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.39Å | |
| C6 | O20 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O17 | sing | 1.35Å | 1.36Å | |
| C10 | O17 | sing | 1.34Å | 1.36Å | |
| C10 | C11 | sing | 1.47Å | 1.39Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O22 | sing | 1.36Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| O19 | H9 | sing | 0.97Å | 0.95Å | |
| O20 | H10 | sing | 0.97Å | 0.95Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O21 | C1 | 109.5° | 117.0° |
| O21 | C7 | H2 | 109.5° | 109.5° |
| O21 | C7 | H3 | 109.5° | 109.4° |
| O21 | C7 | H4 | 109.5° | 109.4° |
| O19 | C2 | C1 | 119.5° | 120.3° |
| O19 | C2 | C3 | 119.6° | 120.2° |
| C2 | O19 | H9 | 109.5° | 114.0° |
| O18 | C8 | C3 | 120.4° | 121.3° |
| O18 | C8 | C9 | 120.3° | 121.3° |
| O21 | C1 | C2 | 119.8° | 120.0° |
| O21 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.9° | 119.5° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C3 | C8 | 120.8° | 121.2° |
| C2 | C3 | C4 | 118.9° | 120.2° |
| C3 | C8 | C9 | 119.2° | 117.4° |
| C8 | C3 | C4 | 120.3° | 118.5° |
| C8 | C9 | C10 | 118.9° | 119.5° |
| C8 | C9 | H5 | 120.6° | 120.3° |
| C1 | C6 | O20 | 117.3° | 119.7° |
| C1 | C6 | C5 | 119.5° | 120.6° |
| C3 | C4 | C5 | 120.4° | 119.5° |
| C3 | C4 | O17 | 119.8° | 119.7° |
| C9 | C10 | O17 | 121.5° | 122.6° |
| C9 | C10 | C11 | 122.0° | 118.7° |
| C10 | C9 | H5 | 120.5° | 120.2° |
| O20 | C6 | C5 | 123.2° | 119.7° |
| C6 | O20 | H10 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C4 | O17 | 119.7° | 120.8° |
| C4 | C5 | H1 | 120.0° | 119.9° |
| C4 | O17 | C10 | 120.1° | 122.3° |
| O17 | C10 | C11 | 116.4° | 118.7° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C10 | C11 | C16 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C12 | C11 | C16 | 120.6° | 119.8° |
| C11 | C12 | H6 | 119.9° | 120.0° |
| C12 | C13 | C14 | 118.2° | 120.1° |
| C13 | C12 | H6 | 120.0° | 120.1° |
| C12 | C13 | H7 | 120.9° | 119.9° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | H12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 122.9° | 120.2° |
| C13 | C14 | O22 | 118.6° | 119.9° |
| C14 | C13 | H7 | 120.9° | 120.0° |
| C16 | C15 | C14 | 118.2° | 120.0° |
| C16 | C15 | H8 | 120.9° | 119.9° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C15 | C14 | O22 | 118.5° | 119.9° |
| C14 | C15 | H8 | 120.9° | 120.0° |
| C14 | O22 | H11 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O21 | C1 | C2 | 62.9° | 89.7° |
| C7 | O21 | C1 | C6 | 117.2° | 90.0° |
| O21 | C7 | H2 | H3 | 120.0° | 119.9° |
| O21 | C7 | H2 | H4 | 120.0° | 120.0° |
| O21 | C7 | H3 | H4 | 120.0° | 120.0° |
| O19 | C2 | C1 | O21 | 0.0° | 0.3° |
| O19 | C2 | C1 | C3 | 180.0° | 180.0° |
| O19 | C2 | C3 | C8 | 0.0° | 0.0° |
| O19 | C2 | C1 | C6 | 180.0° | 180.0° |
| O19 | C2 | C3 | C4 | 179.9° | 180.0° |
| O18 | C8 | C3 | C2 | 0.0° | 0.0° |
| O18 | C8 | C3 | C9 | 180.0° | 180.0° |
| O18 | C8 | C3 | C4 | 180.0° | 180.0° |
| O18 | C8 | C9 | C10 | 180.0° | 180.0° |
| O18 | C8 | C9 | H5 | 0.0° | 0.0° |
| O21 | C1 | C2 | C6 | 180.0° | 179.7° |
| O21 | C1 | C2 | C3 | 180.0° | 179.7° |
| O21 | C1 | C6 | O20 | 0.1° | 0.3° |
| O21 | C1 | C6 | C5 | 180.0° | 179.7° |
| C1 | O21 | C7 | H2 | 180.0° | 60.0° |
| C1 | O21 | C7 | H3 | 60.0° | 60.0° |
| C1 | O21 | C7 | H4 | 60.0° | 180.0° |
| C1 | C2 | C3 | C8 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | O20 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | O19 | H9 | 180.0° | 90.0° |
| C2 | C3 | C8 | C4 | 179.9° | 180.0° |
| C2 | C3 | C8 | C9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | O17 | 180.0° | 180.0° |
| C3 | C2 | O19 | H9 | 0.0° | 90.0° |
| C3 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C3 | C4 | C5 | 180.0° | 180.0° |
| C8 | C3 | C4 | O17 | 0.1° | 0.0° |
| C3 | C8 | C9 | H5 | 180.0° | 180.0° |
| C9 | C8 | C3 | C4 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | O17 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C1 | C6 | O20 | C5 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H1 | 179.9° | 180.0° |
| C1 | C6 | O20 | H10 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O17 | 179.9° | 180.0° |
| C3 | C4 | O17 | C10 | 0.1° | 0.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C9 | C10 | O17 | C4 | 0.0° | 0.0° |
| C9 | C10 | O17 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 30.8° | 0.2° |
| C9 | C10 | C11 | C16 | 149.2° | 180.0° |
| O20 | C6 | C5 | C4 | 180.0° | 180.0° |
| O20 | C6 | C5 | H1 | 0.0° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | O17 | 180.0° | 179.9° |
| C5 | C6 | O20 | H10 | 0.1° | 90.0° |
| C5 | C4 | O17 | C10 | 180.0° | 180.0° |
| C4 | O17 | C10 | C11 | 180.0° | 180.0° |
| O17 | C4 | C5 | H1 | 0.0° | 0.0° |
| O17 | C10 | C11 | C12 | 149.2° | 179.7° |
| O17 | C10 | C11 | C16 | 30.8° | 0.0° |
| O17 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C16 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C16 | C15 | 180.0° | 179.7° |
| C11 | C10 | C9 | H5 | 0.0° | 0.0° |
| C10 | C11 | C12 | H6 | 0.0° | 0.0° |
| C10 | C11 | C16 | H12 | 0.0° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C16 | C15 | 0.0° | 0.5° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C16 | H12 | 179.9° | 179.8° |
| C13 | C12 | C11 | C16 | 0.0° | 0.2° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | O22 | 180.0° | 180.0° |
| C11 | C16 | C15 | H12 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C16 | C11 | C12 | H6 | 180.0° | 179.8° |
| C11 | C16 | C15 | H8 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C15 | O22 | 179.9° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | O22 | H11 | 180.0° | 90.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | O22 | 180.0° | 179.7° |
| C15 | C14 | C13 | H7 | 179.9° | 179.9° |
| C15 | C14 | O22 | H11 | 0.1° | 90.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| O22 | C14 | C13 | H7 | 0.0° | 0.1° |
| O22 | C14 | C15 | H8 | 0.1° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.1° |
| H6 | C12 | C13 | H7 | 0.0° | 0.0° |
| H8 | C15 | C16 | H12 | 0.1° | 0.0° |
