HUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C16 | sing | 1.40Å | 1.37Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C16 | F2 | sing | 1.40Å | 1.37Å | |
| C16 | F3 | sing | 1.40Å | 1.36Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O1 | C4 | doub | 1.21Å | 1.18Å | |
| C4 | C5 | sing | 1.47Å | 1.53Å | |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.40Å | 1.45Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.39Å | 1.45Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C16 | F2 | 109.7° | 109.4° |
| F1 | C16 | F3 | 107.8° | 109.5° |
| F1 | C16 | C15 | 110.7° | 109.5° |
| C3 | C4 | O1 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H1 | 109.5° | 109.5° |
| C4 | C3 | H2 | 109.4° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.4° |
| F2 | C16 | F3 | 109.8° | 109.5° |
| F2 | C16 | C15 | 109.7° | 109.5° |
| F3 | C16 | C15 | 109.2° | 109.5° |
| C16 | C15 | C17 | 121.6° | 119.9° |
| C16 | C15 | C14 | 118.8° | 119.9° |
| O1 | C4 | C5 | 120.2° | 120.1° |
| C4 | C5 | C6 | 120.6° | 120.3° |
| C4 | C5 | C10 | 119.1° | 120.2° |
| C17 | C15 | C14 | 119.6° | 120.1° |
| C15 | C17 | C11 | 119.8° | 119.9° |
| C15 | C17 | H12 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.6° | 120.1° |
| C15 | C14 | H11 | 119.7° | 120.0° |
| C17 | C11 | N2 | 121.2° | 120.1° |
| C17 | C11 | C12 | 120.2° | 119.8° |
| C11 | C17 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | H10 | 120.1° | 120.0° |
| C13 | C14 | H11 | 119.7° | 119.9° |
| N2 | C11 | C12 | 118.5° | 120.0° |
| C11 | N2 | C10 | 122.8° | 120.0° |
| C11 | N2 | H8 | 118.6° | 120.0° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| N2 | C10 | C5 | 118.6° | 120.2° |
| N2 | C10 | C9 | 121.3° | 120.2° |
| C10 | N2 | H8 | 118.6° | 120.0° |
| C6 | C5 | C10 | 120.3° | 119.5° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C5 | C10 | C9 | 120.1° | 119.6° |
| C13 | C12 | H9 | 120.0° | 120.0° |
| C12 | C13 | H10 | 120.1° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.4° |
| C7 | C6 | H4 | 120.2° | 120.0° |
| C6 | C7 | H5 | 120.0° | 119.8° |
| C10 | C9 | C8 | 119.6° | 120.1° |
| C10 | C9 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.5° |
| C8 | C7 | H5 | 120.1° | 119.8° |
| C7 | C8 | H6 | 119.9° | 119.7° |
| C9 | C8 | H6 | 119.9° | 119.7° |
| C8 | C9 | H7 | 120.2° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C16 | F2 | F3 | 118.2° | 120.0° |
| F1 | C16 | F2 | C15 | 121.8° | 120.0° |
| F1 | C16 | F3 | C15 | 120.3° | 120.0° |
| F1 | C16 | C15 | C17 | 81.2° | 30.0° |
| F1 | C16 | C15 | C14 | 98.5° | 149.5° |
| C3 | C4 | O1 | C5 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 55.5° | 3.9° |
| C3 | C4 | C5 | C10 | 124.5° | 175.7° |
| C4 | C3 | H1 | H2 | 120.0° | 120.0° |
| C4 | C3 | H1 | H3 | 120.0° | 120.0° |
| C4 | C3 | H2 | H3 | 120.0° | 120.0° |
| F2 | C16 | F3 | C15 | 120.2° | 120.0° |
| F2 | C16 | C15 | C17 | 40.0° | 90.0° |
| F2 | C16 | C15 | C14 | 140.3° | 90.6° |
| F3 | C16 | C15 | C17 | 160.3° | 150.0° |
| F3 | C16 | C15 | C14 | 20.0° | 29.4° |
| C16 | C15 | C17 | C14 | 179.6° | 179.4° |
| C16 | C15 | C17 | C11 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 179.9° | 179.7° |
| C16 | C15 | C14 | H11 | 0.1° | 0.3° |
| C16 | C15 | C17 | H12 | 0.1° | 0.7° |
| O1 | C4 | C5 | C6 | 123.9° | 176.0° |
| O1 | C4 | C5 | C10 | 56.2° | 4.3° |
| O1 | C4 | C3 | H1 | 0.0° | 180.0° |
| O1 | C4 | C3 | H2 | 120.0° | 60.0° |
| O1 | C4 | C3 | H3 | 120.0° | 60.0° |
| C4 | C5 | C10 | N2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C10 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 179.7° | 179.7° |
| C5 | C4 | C3 | H1 | 179.4° | 0.0° |
| C5 | C4 | C3 | H2 | 60.7° | 120.0° |
| C5 | C4 | C3 | H3 | 59.3° | 120.0° |
| C4 | C5 | C6 | H4 | 0.2° | 0.1° |
| C15 | C17 | C11 | H12 | 180.0° | 179.3° |
| C17 | C15 | C14 | C13 | 0.4° | 0.3° |
| C15 | C17 | C11 | N2 | 179.4° | 179.7° |
| C15 | C17 | C11 | C12 | 0.6° | 0.6° |
| C17 | C15 | C14 | H11 | 179.6° | 179.7° |
| C14 | C15 | C17 | C11 | 0.5° | 0.6° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H10 | 179.5° | 180.0° |
| C14 | C15 | C17 | H12 | 179.5° | 179.9° |
| C17 | C11 | N2 | C12 | 178.9° | 179.7° |
| C17 | C11 | N2 | C10 | 69.5° | 174.2° |
| C17 | C11 | C12 | C13 | 0.6° | 0.3° |
| C17 | C11 | N2 | H8 | 110.5° | 5.9° |
| C17 | C11 | C12 | H9 | 179.4° | 179.7° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | H9 | 179.4° | 180.0° |
| C11 | N2 | C10 | H8 | 180.0° | 179.9° |
| C11 | N2 | C10 | C5 | 138.0° | 81.0° |
| N2 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | N2 | C10 | C9 | 42.6° | 98.8° |
| N2 | C11 | C12 | H9 | 0.5° | 0.0° |
| N2 | C11 | C17 | H12 | 0.6° | 0.4° |
| C12 | C11 | N2 | C10 | 111.7° | 6.1° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | N2 | H8 | 68.3° | 173.9° |
| C11 | C12 | C13 | H10 | 179.4° | 180.0° |
| C12 | C11 | C17 | H12 | 179.4° | 179.9° |
| N2 | C10 | C5 | C6 | 179.8° | 179.7° |
| N2 | C10 | C5 | C9 | 179.4° | 179.8° |
| N2 | C10 | C9 | C8 | 179.6° | 179.7° |
| N2 | C10 | C9 | H7 | 0.4° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 0.3° | 0.6° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 179.9° | 179.9° |
| C10 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C10 | C9 | C8 | 0.2° | 0.6° |
| C10 | C5 | C6 | H4 | 179.8° | 179.8° |
| C5 | C10 | C9 | H7 | 179.8° | 179.8° |
| C5 | C10 | N2 | H8 | 42.0° | 99.1° |
| C12 | C13 | C14 | H11 | 179.5° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C10 | N2 | H8 | 137.4° | 81.1° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.8° | 179.9° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H5 | 0.1° | 0.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.0° |
| H6 | C8 | C9 | H7 | 0.0° | 0.1° |
| H9 | C12 | C13 | H10 | 0.6° | 0.1° |
| H10 | C13 | C14 | H11 | 0.5° | 0.0° |
