FHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C21 | sing | 1.35Å | 1.29Å | |
| C21 | O5 | doub | 1.22Å | 1.21Å | |
| C21 | C2 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| O4 | C13 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | N2 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | doub | 1.41Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| N2 | C10 | sing | 1.40Å | 1.44Å | |
| N2 | C16 | sing | 1.35Å | 1.36Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.66Å | |
| C15 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C7 | S1 | sing | 1.76Å | 1.78Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| C16 | O3 | doub | 1.21Å | 1.21Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O6 | H2 | sing | 0.97Å | 0.95Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C21 | O5 | 117.6° | 120.0° |
| O6 | C21 | C2 | 117.4° | 120.0° |
| C21 | O6 | H2 | 109.5° | 117.0° |
| O5 | C21 | C2 | 125.1° | 120.0° |
| C21 | C2 | C1 | 122.1° | 120.1° |
| C21 | C2 | C3 | 118.6° | 120.0° |
| C2 | C1 | C6 | 120.1° | 119.9° |
| C1 | C2 | C3 | 119.2° | 119.9° |
| C2 | C1 | H3 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.1° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C6 | C1 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | H4 | 119.8° | 120.1° |
| O4 | C13 | C14 | 126.4° | 125.7° |
| O4 | C13 | N2 | 127.1° | 125.7° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | N1 | 120.4° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C19 | C20 | C14 | 117.5° | 119.8° |
| C20 | C19 | C18 | 120.8° | 120.5° |
| C19 | C20 | H14 | 121.2° | 120.1° |
| C20 | C19 | H13 | 119.7° | 119.8° |
| C20 | C14 | C13 | 130.9° | 134.3° |
| C20 | C14 | C15 | 121.7° | 119.8° |
| C14 | C20 | H14 | 121.3° | 120.1° |
| C19 | C18 | C17 | 120.6° | 120.4° |
| C18 | C19 | H13 | 119.6° | 119.7° |
| C19 | C18 | H12 | 119.7° | 119.8° |
| C14 | C13 | N2 | 106.4° | 108.6° |
| C13 | C14 | C15 | 107.4° | 105.9° |
| C13 | N2 | C10 | 124.0° | 124.4° |
| C13 | N2 | C16 | 112.2° | 111.1° |
| C14 | C15 | C17 | 122.0° | 119.8° |
| C14 | C15 | C16 | 107.4° | 105.9° |
| C4 | C5 | N1 | 119.6° | 119.9° |
| C5 | C4 | H5 | 119.9° | 119.9° |
| C5 | N1 | S1 | 126.0° | 120.0° |
| C5 | N1 | H1 | 105.2° | 120.0° |
| C12 | C11 | C10 | 120.8° | 119.9° |
| C11 | C12 | C7 | 119.7° | 120.1° |
| C11 | C12 | H10 | 120.1° | 119.9° |
| C12 | C11 | H9 | 119.6° | 120.1° |
| C11 | C10 | N2 | 121.1° | 120.1° |
| C11 | C10 | C9 | 118.9° | 119.9° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C12 | C7 | S1 | 120.6° | 119.9° |
| C12 | C7 | C8 | 120.0° | 120.2° |
| C7 | C12 | H10 | 120.2° | 120.0° |
| O2 | S1 | N1 | 104.9° | 106.4° |
| O2 | S1 | C7 | 112.3° | 106.4° |
| O2 | S1 | O1 | 126.7° | 123.1° |
| C10 | N2 | C16 | 123.7° | 124.5° |
| N2 | C10 | C9 | 120.0° | 120.0° |
| N2 | C16 | C15 | 106.5° | 108.6° |
| N2 | C16 | O3 | 127.4° | 125.7° |
| C18 | C17 | C15 | 117.4° | 119.8° |
| C17 | C18 | H12 | 119.7° | 119.8° |
| C18 | C17 | H11 | 121.3° | 120.1° |
| C10 | C9 | C8 | 120.6° | 119.9° |
| C10 | C9 | H8 | 119.7° | 120.1° |
| N1 | S1 | C7 | 103.8° | 107.2° |
| N1 | S1 | O1 | 96.8° | 106.4° |
| S1 | N1 | H1 | 105.2° | 120.0° |
| C17 | C15 | C16 | 130.6° | 134.3° |
| C15 | C17 | H11 | 121.3° | 120.1° |
| C15 | C16 | O3 | 126.1° | 125.7° |
| S1 | C7 | C8 | 119.4° | 119.9° |
| C7 | S1 | O1 | 108.7° | 106.4° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C9 | C8 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C21 | O5 | C2 | 178.9° | 180.0° |
| O6 | C21 | C2 | C1 | 0.2° | 0.3° |
| O6 | C21 | C2 | C3 | 179.6° | 179.9° |
| O5 | C21 | C2 | C1 | 179.1° | 179.7° |
| O5 | C21 | C2 | C3 | 0.7° | 0.1° |
| O5 | C21 | O6 | H2 | 0.0° | 0.0° |
| C21 | C2 | C1 | C3 | 179.8° | 179.6° |
| C21 | C2 | C1 | C6 | 178.9° | 179.7° |
| C21 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C21 | O6 | H2 | 179.0° | 180.0° |
| C21 | C2 | C3 | H4 | 0.2° | 0.1° |
| C21 | C2 | C1 | H3 | 1.1° | 0.1° |
| C2 | C1 | C6 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.0° | 0.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C2 | C1 | C6 | H6 | 179.1° | 179.7° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.9° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C1 | C6 | C5 | N1 | 177.8° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H5 | 179.2° | 179.9° |
| C3 | C2 | C1 | H3 | 179.1° | 179.7° |
| O4 | C13 | C14 | C20 | 2.9° | 0.0° |
| O4 | C13 | C14 | N2 | 178.5° | 180.0° |
| O4 | C13 | C14 | C15 | 177.3° | 180.0° |
| O4 | C13 | N2 | C10 | 1.2° | 0.0° |
| O4 | C13 | N2 | C16 | 178.3° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | N1 | 177.9° | 180.0° |
| C6 | C5 | N1 | S1 | 71.2° | 105.0° |
| C6 | C5 | N1 | H1 | 166.6° | 75.0° |
| C6 | C5 | C4 | H5 | 179.3° | 180.0° |
| C5 | C6 | C1 | H3 | 179.0° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 178.7° | 180.0° |
| C19 | C20 | C14 | H14 | 180.0° | 179.7° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C14 | C13 | 179.3° | 179.9° |
| C19 | C20 | C14 | C15 | 1.0° | 0.0° |
| C20 | C19 | C18 | C17 | 1.2° | 0.0° |
| C20 | C19 | C18 | H12 | 178.8° | 180.0° |
| C14 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C14 | C13 | C15 | 179.8° | 180.0° |
| C20 | C14 | C13 | N2 | 178.6° | 180.0° |
| C20 | C14 | C15 | C17 | 1.8° | 0.1° |
| C20 | C14 | C15 | C16 | 178.2° | 180.0° |
| C14 | C20 | C19 | H13 | 179.5° | 180.0° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | C15 | 0.5° | 0.0° |
| C18 | C19 | C20 | H14 | 179.5° | 179.7° |
| C19 | C18 | C17 | H11 | 179.5° | 180.0° |
| C14 | C13 | N2 | C10 | 179.7° | 180.0° |
| C14 | C13 | N2 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | C17 | 178.4° | 179.9° |
| C13 | C14 | C15 | C16 | 1.6° | 0.0° |
| C13 | C14 | C20 | H14 | 0.7° | 0.2° |
| N2 | C13 | C14 | C15 | 1.2° | 0.0° |
| C13 | N2 | C10 | C11 | 40.3° | 180.0° |
| C13 | N2 | C10 | C16 | 179.4° | 179.9° |
| C13 | N2 | C10 | C9 | 140.3° | 0.1° |
| C13 | N2 | C16 | C15 | 0.8° | 0.1° |
| C13 | N2 | C16 | O3 | 178.8° | 180.0° |
| C14 | C15 | C16 | N2 | 1.5° | 0.1° |
| C14 | C15 | C17 | C18 | 1.0° | 0.1° |
| C14 | C15 | C17 | C16 | 179.9° | 179.9° |
| C14 | C15 | C16 | O3 | 178.1° | 180.0° |
| C15 | C14 | C20 | H14 | 179.0° | 179.7° |
| C14 | C15 | C17 | H11 | 179.0° | 180.0° |
| C4 | C5 | N1 | S1 | 110.9° | 75.0° |
| C4 | C5 | N1 | H1 | 11.3° | 105.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 179.2° | 179.9° |
| C5 | N1 | S1 | O2 | 74.1° | 179.0° |
| C5 | N1 | S1 | H1 | 122.2° | 180.0° |
| C5 | N1 | S1 | C7 | 43.9° | 65.4° |
| C5 | N1 | S1 | O1 | 155.1° | 48.1° |
| N1 | C5 | C6 | H6 | 2.2° | 0.1° |
| N1 | C5 | C4 | H5 | 1.3° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C7 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | N2 | 179.3° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C7 | S1 | 179.8° | 179.7° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C11 | C10 | N2 | C9 | 179.4° | 180.0° |
| C11 | C10 | N2 | C16 | 140.3° | 0.1° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C10 | C11 | C12 | H10 | 179.9° | 179.7° |
| C11 | C10 | C9 | H8 | 179.4° | 180.0° |
| C12 | C7 | S1 | O2 | 17.5° | 156.1° |
| C12 | C7 | S1 | N1 | 95.2° | 90.4° |
| C12 | C7 | S1 | C8 | 179.6° | 179.7° |
| C12 | C7 | S1 | O1 | 162.6° | 23.2° |
| C12 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C7 | C8 | H7 | 179.2° | 180.0° |
| O2 | S1 | N1 | C7 | 118.0° | 113.6° |
| O2 | S1 | N1 | O1 | 130.8° | 132.9° |
| O2 | S1 | C7 | O1 | 145.1° | 132.9° |
| O2 | S1 | C7 | C8 | 162.1° | 23.7° |
| O2 | S1 | N1 | H1 | 163.7° | 1.1° |
| C10 | N2 | C16 | C15 | 178.7° | 180.0° |
| C10 | N2 | C16 | O3 | 1.7° | 0.1° |
| N2 | C10 | C9 | C8 | 178.8° | 179.9° |
| N2 | C10 | C11 | H9 | 0.7° | 0.0° |
| N2 | C10 | C9 | H8 | 1.2° | 0.0° |
| C16 | N2 | C10 | C9 | 39.1° | 180.0° |
| N2 | C16 | C15 | C17 | 178.5° | 179.9° |
| N2 | C16 | C15 | O3 | 179.6° | 180.0° |
| C18 | C17 | C15 | H11 | 180.0° | 179.9° |
| C18 | C17 | C15 | C16 | 178.9° | 180.0° |
| C17 | C18 | C19 | H13 | 178.8° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H9 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 179.0° | 180.0° |
| N1 | S1 | C7 | O1 | 102.2° | 113.5° |
| N1 | S1 | C7 | C8 | 85.2° | 89.9° |
| C17 | C15 | C16 | O3 | 1.9° | 0.1° |
| C15 | C17 | C18 | H12 | 179.5° | 180.0° |
| C16 | C15 | C17 | H11 | 1.1° | 0.1° |
| S1 | C7 | C8 | C9 | 179.6° | 179.7° |
| S1 | C7 | C12 | H10 | 0.1° | 0.0° |
| S1 | C7 | C8 | H7 | 0.4° | 0.3° |
| C7 | S1 | N1 | H1 | 78.3° | 114.6° |
| C8 | C7 | S1 | O1 | 17.0° | 156.6° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | C12 | H10 | 179.7° | 179.8° |
| C7 | C8 | C9 | H8 | 179.1° | 180.0° |
| O1 | S1 | N1 | H1 | 32.9° | 131.9° |
| H14 | C20 | C19 | H13 | 0.5° | 0.3° |
| H13 | C19 | C18 | H12 | 1.2° | 0.0° |
| H12 | C18 | C17 | H11 | 0.5° | 0.1° |
| H10 | C12 | C11 | H9 | 0.0° | 0.3° |
| H8 | C9 | C8 | H7 | 0.9° | 0.1° |
| H6 | C6 | C1 | H3 | 0.9° | 0.0° |
| H5 | C4 | C3 | H4 | 0.8° | 0.1° |
