6FS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O6 | sing | 1.43Å | 1.44Å | |
| O6 | C15 | sing | 1.36Å | 1.37Å | |
| N1 | C20 | sing | 1.46Å | 1.47Å | |
| N1 | C16 | sing | 1.40Å | 1.34Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O5 | S1 | doub | 1.42Å | 1.54Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O8 | C21 | doub | 1.21Å | 1.25Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | O7 | sing | 1.34Å | 1.25Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C12 | sing | 1.51Å | 1.41Å | |
| S1 | C12 | sing | 1.81Å | 1.84Å | |
| S1 | O4 | doub | 1.42Å | 1.54Å | |
| S1 | C11 | sing | 1.76Å | 1.75Å | |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C2 | sing | 1.36Å | 1.37Å | |
| C9 | C11 | doub | 1.33Å | 1.54Å | |
| C9 | C3 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9M | sing | 1.09Å | 1.10Å | |
| C10 | H9L | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H9N | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H9P | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H9O | sing | 1.09Å | 1.10Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H9Q | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O6 | C15 | 111.2° | 117.0° |
| O6 | C19 | H9P | 109.5° | 109.4° |
| O6 | C19 | H19 | 109.5° | 109.5° |
| O6 | C19 | H9O | 109.5° | 109.5° |
| O6 | C15 | C16 | 116.5° | 120.0° |
| O6 | C15 | C14 | 123.5° | 120.1° |
| C20 | N1 | C16 | 123.2° | 120.0° |
| N1 | C20 | C21 | 108.4° | 109.5° |
| N1 | C20 | H9Q | 109.7° | 109.5° |
| N1 | C20 | H20 | 109.7° | 109.4° |
| C20 | N1 | H15 | 106.0° | 120.0° |
| N1 | C16 | C15 | 116.2° | 120.1° |
| N1 | C16 | C17 | 123.3° | 120.1° |
| C16 | N1 | H15 | 105.9° | 120.0° |
| C20 | C21 | O8 | 116.7° | 120.0° |
| C20 | C21 | O7 | 117.1° | 120.0° |
| C21 | C20 | H9Q | 109.7° | 109.5° |
| C21 | C20 | H20 | 109.7° | 109.5° |
| C16 | C15 | C14 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.5° | 119.8° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| O5 | S1 | C12 | 109.3° | 110.5° |
| O5 | S1 | O4 | 108.8° | 121.0° |
| O5 | S1 | C11 | 108.8° | 104.3° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| O8 | C21 | O7 | 126.2° | 120.1° |
| C14 | C13 | C18 | 120.4° | 120.2° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C21 | O7 | H2 | 109.5° | 117.0° |
| C17 | C18 | C13 | 119.5° | 120.2° |
| C17 | C18 | C12 | 118.9° | 119.9° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C13 | C18 | C12 | 121.6° | 119.9° |
| C18 | C13 | H13 | 119.8° | 119.9° |
| C18 | C12 | S1 | 110.5° | 109.5° |
| C18 | C12 | H9N | 109.2° | 109.5° |
| C18 | C12 | H12 | 109.2° | 109.5° |
| C12 | S1 | O4 | 110.1° | 110.5° |
| C12 | S1 | C11 | 109.7° | 104.5° |
| S1 | C12 | H9N | 109.2° | 109.5° |
| S1 | C12 | H12 | 109.2° | 109.5° |
| O4 | S1 | C11 | 110.1° | 104.3° |
| S1 | C11 | C9 | 119.2° | 119.9° |
| S1 | C11 | H11 | 120.4° | 120.0° |
| C10 | O3 | C2 | 111.5° | 117.0° |
| O3 | C10 | H10 | 109.5° | 109.4° |
| O3 | C10 | H9M | 109.5° | 109.5° |
| O3 | C10 | H9L | 109.5° | 109.5° |
| O3 | C2 | C3 | 116.1° | 120.1° |
| O3 | C2 | C1 | 123.0° | 120.1° |
| C11 | C9 | C3 | 124.7° | 120.0° |
| C9 | C11 | H11 | 120.4° | 120.1° |
| C11 | C9 | H9 | 117.6° | 120.1° |
| C9 | C3 | C2 | 119.6° | 120.1° |
| C9 | C3 | C4 | 121.6° | 120.1° |
| C3 | C9 | H9 | 117.6° | 120.0° |
| C3 | C2 | C1 | 120.9° | 119.8° |
| C2 | C3 | C4 | 118.8° | 119.8° |
| C2 | C1 | C6 | 120.0° | 120.2° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C3 | C4 | O2 | 116.7° | 120.1° |
| C3 | C4 | C5 | 120.9° | 119.8° |
| C1 | C6 | C5 | 119.6° | 120.3° |
| C1 | C6 | O1 | 119.2° | 119.8° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| O2 | C4 | C5 | 122.4° | 120.1° |
| C4 | O2 | C8 | 112.1° | 117.0° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| O2 | C8 | H82 | 109.5° | 109.5° |
| O2 | C8 | H81 | 109.5° | 109.4° |
| O2 | C8 | H83 | 109.5° | 109.4° |
| C5 | C6 | O1 | 121.2° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C6 | O1 | C7 | 111.3° | 117.0° |
| O1 | C7 | H72 | 109.5° | 109.4° |
| O1 | C7 | H71 | 109.5° | 109.5° |
| O1 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H82 | C8 | H81 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H10 | C10 | H9M | 109.5° | 109.4° |
| H10 | C10 | H9L | 109.5° | 109.5° |
| H9M | C10 | H9L | 109.5° | 109.5° |
| H9N | C12 | H12 | 109.5° | 109.4° |
| H9P | C19 | H19 | 109.5° | 109.5° |
| H9P | C19 | H9O | 109.5° | 109.5° |
| H19 | C19 | H9O | 109.4° | 109.5° |
| H9Q | C20 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O6 | C15 | C16 | 179.9° | 180.0° |
| C19 | O6 | C15 | C14 | 0.4° | 0.0° |
| O6 | C19 | H9P | H19 | 120.0° | 120.0° |
| O6 | C19 | H9P | H9O | 120.0° | 120.0° |
| O6 | C19 | H19 | H9O | 120.0° | 120.0° |
| O6 | C15 | C16 | N1 | 0.3° | 0.0° |
| O6 | C15 | C16 | C14 | 179.6° | 180.0° |
| O6 | C15 | C16 | C17 | 179.6° | 179.9° |
| O6 | C15 | C14 | C13 | 178.9° | 180.0° |
| O6 | C15 | C14 | H14 | 1.1° | 0.1° |
| C15 | O6 | C19 | H9P | 180.0° | 60.0° |
| C15 | O6 | C19 | H19 | 60.0° | 60.0° |
| C15 | O6 | C19 | H9O | 60.0° | 180.0° |
| C20 | N1 | C16 | H15 | 121.9° | 179.9° |
| N1 | C20 | C21 | H9Q | 119.8° | 120.0° |
| N1 | C20 | C21 | H20 | 119.8° | 119.9° |
| C20 | N1 | C16 | C15 | 180.0° | 179.9° |
| C20 | N1 | C16 | C17 | 0.7° | 0.0° |
| N1 | C20 | C21 | O8 | 85.2° | 0.0° |
| N1 | C20 | C21 | O7 | 94.4° | 180.0° |
| N1 | C20 | H9Q | H20 | 120.5° | 119.9° |
| C16 | N1 | C20 | C21 | 104.2° | 180.0° |
| N1 | C16 | C15 | C17 | 179.3° | 179.9° |
| N1 | C16 | C15 | C14 | 179.3° | 180.0° |
| N1 | C16 | C17 | C18 | 178.4° | 180.0° |
| N1 | C16 | C17 | H17 | 1.6° | 0.1° |
| C16 | N1 | C20 | H9Q | 15.6° | 60.0° |
| C16 | N1 | C20 | H20 | 136.0° | 60.0° |
| C20 | C21 | O8 | O7 | 179.6° | 179.9° |
| C20 | C21 | O7 | H2 | 179.6° | 180.0° |
| C21 | C20 | H9Q | H20 | 120.5° | 120.0° |
| C21 | C20 | N1 | H15 | 17.7° | 0.1° |
| C16 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C16 | C17 | C18 | 0.9° | 0.1° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| C15 | C16 | N1 | H15 | 58.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C15 | C14 | C13 | H13 | 179.5° | 179.8° |
| O5 | S1 | C12 | C18 | 46.2° | 68.4° |
| O5 | S1 | C12 | O4 | 119.4° | 136.7° |
| O5 | S1 | C12 | C11 | 119.3° | 111.6° |
| O5 | S1 | O4 | C11 | 119.2° | 116.8° |
| O5 | S1 | C11 | C9 | 57.9° | 1.1° |
| O5 | S1 | C11 | H11 | 122.1° | 178.9° |
| O5 | S1 | C12 | H9N | 73.9° | 51.7° |
| O5 | S1 | C12 | H12 | 166.4° | 171.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 1.0° | 0.1° |
| C16 | C17 | C18 | C12 | 177.0° | 179.7° |
| C17 | C16 | N1 | H15 | 122.6° | 179.9° |
| O8 | C21 | O7 | H2 | 0.0° | 0.1° |
| O8 | C21 | C20 | H9Q | 154.9° | 120.0° |
| O8 | C21 | C20 | H20 | 34.6° | 119.9° |
| C14 | C13 | C18 | C17 | 0.3° | 0.0° |
| C14 | C13 | C18 | H13 | 180.0° | 179.8° |
| C14 | C13 | C18 | C12 | 177.6° | 179.7° |
| O7 | C21 | C20 | H9Q | 25.4° | 60.0° |
| O7 | C21 | C20 | H20 | 145.8° | 60.0° |
| C17 | C18 | C13 | C12 | 178.0° | 179.8° |
| C17 | C18 | C12 | S1 | 147.1° | 90.2° |
| C17 | C18 | C12 | H9N | 26.9° | 149.7° |
| C17 | C18 | C12 | H12 | 92.8° | 29.8° |
| C17 | C18 | C13 | H13 | 179.7° | 179.8° |
| C13 | C18 | C12 | S1 | 30.9° | 90.0° |
| C13 | C18 | C12 | H9N | 151.1° | 30.0° |
| C13 | C18 | C12 | H12 | 89.2° | 150.0° |
| C18 | C13 | C14 | H14 | 179.5° | 179.9° |
| C13 | C18 | C17 | H17 | 179.0° | 180.0° |
| C18 | C12 | S1 | H9N | 120.1° | 120.0° |
| C18 | C12 | S1 | H12 | 120.2° | 120.0° |
| C18 | C12 | S1 | O4 | 165.7° | 68.4° |
| C18 | C12 | S1 | C11 | 73.0° | 180.0° |
| C18 | C12 | H9N | H12 | 119.5° | 120.0° |
| C12 | C18 | C13 | H13 | 2.4° | 0.0° |
| C12 | C18 | C17 | H17 | 2.9° | 0.2° |
| C12 | S1 | O4 | C11 | 121.1° | 111.7° |
| C12 | S1 | C11 | C9 | 177.4° | 115.0° |
| C12 | S1 | C11 | H11 | 2.6° | 65.0° |
| S1 | C12 | H9N | H12 | 119.5° | 120.0° |
| O4 | S1 | C11 | C9 | 61.3° | 128.9° |
| O4 | S1 | C11 | H11 | 118.7° | 51.1° |
| O4 | S1 | C12 | H9N | 45.5° | 171.6° |
| O4 | S1 | C12 | H12 | 74.2° | 51.7° |
| S1 | C11 | C9 | H11 | 180.0° | 180.0° |
| S1 | C11 | C9 | C3 | 173.9° | 180.0° |
| C11 | S1 | C12 | H9N | 166.8° | 60.0° |
| C11 | S1 | C12 | H12 | 47.1° | 60.0° |
| S1 | C11 | C9 | H9 | 6.1° | 0.0° |
| C10 | O3 | C2 | C3 | 180.0° | 180.0° |
| C10 | O3 | C2 | C1 | 0.1° | 0.0° |
| O3 | C10 | H10 | H9M | 120.0° | 120.0° |
| O3 | C10 | H10 | H9L | 120.0° | 120.0° |
| O3 | C10 | H9M | H9L | 120.0° | 120.0° |
| O3 | C2 | C3 | C9 | 1.4° | 0.1° |
| O3 | C2 | C3 | C1 | 179.9° | 180.0° |
| O3 | C2 | C3 | C4 | 179.6° | 180.0° |
| O3 | C2 | C1 | C6 | 179.9° | 180.0° |
| O3 | C2 | C1 | H1 | 0.1° | 0.3° |
| C2 | O3 | C10 | H10 | 180.0° | 180.0° |
| C2 | O3 | C10 | H9M | 60.0° | 60.0° |
| C2 | O3 | C10 | H9L | 60.0° | 60.0° |
| C11 | C9 | C3 | H9 | 180.0° | 180.0° |
| C11 | C9 | C3 | C2 | 174.5° | 130.0° |
| C11 | C9 | C3 | C4 | 4.5° | 50.0° |
| C9 | C3 | C2 | C4 | 179.0° | 180.0° |
| C9 | C3 | C2 | C1 | 178.7° | 180.0° |
| C9 | C3 | C4 | O2 | 3.8° | 0.0° |
| C9 | C3 | C4 | C5 | 178.5° | 179.8° |
| C3 | C9 | C11 | H11 | 6.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | O2 | 177.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C9 | H9 | 5.5° | 50.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | O1 | 179.9° | 179.7° |
| C3 | C4 | O2 | C5 | 177.6° | 179.8° |
| C3 | C4 | O2 | C8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C9 | H9 | 175.5° | 130.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C1 | C6 | C5 | O1 | 179.9° | 180.0° |
| C1 | C6 | O1 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| O2 | C4 | C5 | C6 | 177.1° | 179.8° |
| O2 | C4 | C5 | H5 | 2.9° | 0.2° |
| C4 | O2 | C8 | H82 | 180.0° | 180.0° |
| C4 | O2 | C8 | H81 | 60.0° | 60.0° |
| C4 | O2 | C8 | H83 | 60.0° | 59.9° |
| C5 | C4 | O2 | C8 | 2.4° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | O1 | 180.0° | 179.5° |
| O2 | C8 | H82 | H81 | 120.0° | 120.0° |
| O2 | C8 | H82 | H83 | 120.0° | 120.0° |
| O2 | C8 | H81 | H83 | 120.0° | 119.9° |
| C5 | C6 | O1 | C7 | 0.1° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| O1 | C6 | C1 | H1 | 0.1° | 0.0° |
| O1 | C6 | C5 | H5 | 0.1° | 0.1° |
| C6 | O1 | C7 | H72 | 180.0° | 60.0° |
| C6 | O1 | C7 | H71 | 60.0° | 60.0° |
| C6 | O1 | C7 | H73 | 60.0° | 180.0° |
| O1 | C7 | H72 | H71 | 120.0° | 120.1° |
| O1 | C7 | H72 | H73 | 120.0° | 120.0° |
| O1 | C7 | H71 | H73 | 119.9° | 120.0° |
| H72 | C7 | H71 | H73 | 120.0° | 120.0° |
| H82 | C8 | H81 | H83 | 120.0° | 120.0° |
| H10 | C10 | H9M | H9L | 120.0° | 120.0° |
| H11 | C11 | C9 | H9 | 173.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.3° |
| H9P | C19 | H19 | H9O | 120.0° | 120.0° |
| H9Q | C20 | N1 | H15 | 137.5° | 120.0° |
| H20 | C20 | N1 | H15 | 102.1° | 120.0° |
