YWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C15 | sing | 1.43Å | 1.41Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.43Å | |
| O3 | S | sing | 1.52Å | 1.66Å | |
| O1 | S | doub | 1.42Å | 1.42Å | |
| S | O2 | doub | 1.42Å | 1.40Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| S | F1 | sing | 1.61Å | 1.63Å | |
| C16 | C1 | sing | 1.53Å | 26.99Å | |
| C1 | O6 | sing | 1.43Å | 0.00Å | |
| O6 | C3 | sing | 1.43Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | O7 | sing | 1.43Å | 0.00Å | |
| O7 | C17 | sing | 1.43Å | 0.00Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C18 | O8 | sing | 1.43Å | 0.00Å | |
| O8 | C20 | sing | 1.43Å | 0.00Å | |
| C20 | C21 | sing | 1.47Å | 0.00Å | |
| C21 | C22 | trip | 1.17Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | H13 | sing | 1.09Å | 0.00Å | |
| C3 | H18 | sing | 1.09Å | 0.00Å | |
| C4 | H19 | sing | 1.09Å | 0.00Å | |
| C4 | H20 | sing | 1.09Å | 0.00Å | |
| C17 | H21 | sing | 1.09Å | 0.00Å | |
| C17 | H22 | sing | 1.09Å | 0.00Å | |
| C18 | H23 | sing | 1.09Å | 0.00Å | |
| C18 | H24 | sing | 1.09Å | 0.00Å | |
| C20 | H25 | sing | 1.09Å | 0.00Å | |
| C20 | H26 | sing | 1.09Å | 0.00Å | |
| C22 | H27 | sing | 1.05Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O5 | C15 | 112.4° | 113.9° |
| O5 | C16 | H11 | 113.9° | 109.5° |
| O5 | C16 | H12 | 113.9° | 109.5° |
| O5 | C16 | C1 | 91.0° | 109.4° |
| O5 | C15 | C14 | 111.3° | 109.4° |
| O5 | C15 | H9 | 109.0° | 109.4° |
| O5 | C15 | H10 | 109.0° | 109.5° |
| C15 | C14 | O4 | 108.5° | 109.5° |
| C15 | C14 | H7 | 109.7° | 109.5° |
| C15 | C14 | H8 | 109.7° | 109.4° |
| C14 | C15 | H9 | 109.0° | 109.5° |
| C14 | C15 | H10 | 109.0° | 109.5° |
| C14 | O4 | C13 | 118.7° | 117.0° |
| O4 | C14 | H7 | 109.7° | 109.5° |
| O4 | C14 | H8 | 109.7° | 109.4° |
| O4 | C13 | C12 | 120.7° | 119.9° |
| O4 | C13 | C25 | 119.4° | 119.9° |
| C12 | C13 | C25 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.6° | 120.1° |
| C13 | C12 | H6 | 120.2° | 120.0° |
| C13 | C25 | C26 | 119.9° | 120.0° |
| C13 | C25 | H14 | 120.0° | 120.0° |
| C12 | C11 | C10 | 121.4° | 119.9° |
| C12 | C11 | H5 | 119.3° | 120.0° |
| C11 | C12 | H6 | 120.2° | 120.0° |
| C25 | C26 | C10 | 121.6° | 120.0° |
| C26 | C25 | H14 | 120.1° | 120.0° |
| C25 | C26 | H15 | 119.2° | 120.0° |
| C11 | C10 | C26 | 117.6° | 119.9° |
| C11 | C10 | C9 | 121.9° | 120.0° |
| C10 | C11 | H5 | 119.3° | 120.1° |
| C26 | C10 | C9 | 120.6° | 120.1° |
| C10 | C26 | H15 | 119.2° | 120.0° |
| C10 | C9 | C8 | 121.5° | 120.0° |
| C10 | C9 | C27 | 120.9° | 120.0° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C8 | C9 | C27 | 117.6° | 119.9° |
| C9 | C8 | H4 | 119.3° | 120.1° |
| C8 | C7 | C6 | 119.7° | 120.1° |
| C8 | C7 | H3 | 120.2° | 120.0° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| C9 | C27 | C28 | 121.6° | 119.9° |
| C9 | C27 | H16 | 119.2° | 120.0° |
| C7 | C6 | C28 | 120.2° | 120.1° |
| C7 | C6 | O3 | 119.8° | 120.0° |
| C6 | C7 | H3 | 120.1° | 119.9° |
| C27 | C28 | C6 | 119.5° | 120.1° |
| C28 | C27 | H16 | 119.2° | 120.0° |
| C27 | C28 | H17 | 120.3° | 119.9° |
| C28 | C6 | O3 | 120.0° | 119.9° |
| C6 | C28 | H17 | 120.2° | 120.0° |
| C6 | O3 | S | 119.3° | 114.0° |
| O3 | S | O1 | 110.3° | 106.4° |
| O3 | S | O2 | 109.8° | 106.4° |
| O3 | S | F1 | 96.1° | 107.2° |
| O1 | S | O2 | 118.2° | 123.2° |
| O1 | S | F1 | 110.9° | 106.4° |
| O2 | S | F1 | 109.4° | 106.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | C1 | 113.9° | 109.5° |
| H12 | C16 | C1 | 113.9° | 109.5° |
| C16 | C1 | O6 | 90.0° | 109.5° |
| C16 | C1 | H1 | 90.0° | 109.5° |
| C16 | C1 | H2 | 90.0° | 109.5° |
| C1 | O6 | C3 | 90.0° | 114.0° |
| O6 | C1 | H1 | 90.0° | 109.5° |
| O6 | C1 | H2 | 90.0° | 109.5° |
| O6 | C3 | C4 | 90.0° | 109.5° |
| O6 | C3 | H13 | 90.0° | 109.5° |
| O6 | C3 | H18 | 90.0° | 109.5° |
| C3 | C4 | O7 | 90.0° | 109.5° |
| C4 | C3 | H13 | 90.0° | 109.4° |
| C4 | C3 | H18 | 90.0° | 109.5° |
| C3 | C4 | H19 | 90.0° | 109.5° |
| C3 | C4 | H20 | 90.0° | 109.5° |
| C4 | O7 | C17 | 90.0° | 114.0° |
| O7 | C4 | H19 | 90.0° | 109.4° |
| O7 | C4 | H20 | 90.0° | 109.5° |
| O7 | C17 | C18 | 90.0° | 109.5° |
| O7 | C17 | H21 | 90.0° | 109.5° |
| O7 | C17 | H22 | 90.0° | 109.5° |
| C17 | C18 | O8 | 90.0° | 109.5° |
| C18 | C17 | H21 | 90.0° | 109.4° |
| C18 | C17 | H22 | 90.0° | 109.5° |
| C17 | C18 | H23 | 90.0° | 109.5° |
| C17 | C18 | H24 | 90.0° | 109.4° |
| C18 | O8 | C20 | 90.0° | 114.0° |
| O8 | C18 | H23 | 90.0° | 109.5° |
| O8 | C18 | H24 | 90.0° | 109.5° |
| O8 | C20 | C21 | 90.0° | 109.5° |
| O8 | C20 | H25 | 90.0° | 109.5° |
| O8 | C20 | H26 | 90.0° | 109.4° |
| C20 | C21 | C22 | 90.0° | 180.0° |
| C21 | C20 | H25 | 90.0° | 109.5° |
| C21 | C20 | H26 | 90.0° | 109.5° |
| C21 | C22 | H27 | 90.0° | 180.0° |
| H1 | C1 | H2 | 90.0° | 109.5° |
| H13 | C3 | H18 | 90.0° | 109.4° |
| H19 | C4 | H20 | 90.0° | 109.5° |
| H21 | C17 | H22 | 90.0° | 109.5° |
| H23 | C18 | H24 | 90.0° | 109.4° |
| H25 | C20 | H26 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O5 | C15 | C14 | 0.1° | 180.0° |
| C16 | O5 | C15 | H9 | 120.2° | 60.1° |
| C16 | O5 | C15 | H10 | 120.4° | 60.0° |
| O5 | C16 | H11 | H12 | 128.7° | 120.0° |
| O5 | C16 | H11 | C1 | 102.5° | 120.0° |
| O5 | C16 | H12 | C1 | 102.5° | 119.9° |
| O5 | C16 | C1 | O6 | 90.0° | 65.0° |
| O5 | C16 | C1 | H1 | 90.0° | 175.0° |
| O5 | C16 | C1 | H2 | 90.0° | 55.0° |
| O5 | C15 | C14 | H9 | 120.3° | 119.9° |
| O5 | C15 | C14 | H10 | 120.3° | 119.9° |
| O5 | C15 | C14 | O4 | 82.9° | 65.1° |
| O5 | C15 | C14 | H7 | 157.2° | 55.0° |
| O5 | C15 | C14 | H8 | 36.9° | 175.0° |
| O5 | C15 | H9 | H10 | 119.1° | 120.0° |
| C15 | O5 | C16 | H11 | 104.8° | 60.0° |
| C15 | O5 | C16 | H12 | 128.8° | 60.0° |
| C15 | O5 | C16 | C1 | 12.0° | 180.0° |
| C15 | C14 | O4 | H7 | 119.8° | 120.1° |
| C15 | C14 | O4 | H8 | 119.9° | 119.9° |
| C15 | C14 | O4 | C13 | 158.5° | 180.0° |
| C15 | C14 | H7 | H8 | 120.5° | 120.0° |
| C14 | C15 | H9 | H10 | 119.2° | 120.0° |
| C14 | O4 | C13 | C12 | 0.2° | 179.9° |
| C14 | O4 | C13 | C25 | 179.5° | 0.0° |
| O4 | C14 | H7 | H8 | 120.5° | 120.0° |
| O4 | C14 | C15 | H9 | 37.3° | 54.9° |
| O4 | C14 | C15 | H10 | 156.8° | 175.0° |
| O4 | C13 | C12 | C25 | 179.7° | 179.9° |
| O4 | C13 | C12 | C11 | 179.5° | 180.0° |
| O4 | C13 | C25 | C26 | 179.5° | 179.7° |
| O4 | C13 | C12 | H6 | 0.5° | 0.1° |
| C13 | O4 | C14 | H7 | 38.7° | 60.0° |
| C13 | O4 | C14 | H8 | 81.6° | 60.0° |
| O4 | C13 | C25 | H14 | 0.5° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C12 | C13 | C25 | C26 | 0.1° | 0.2° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C25 | H14 | 179.9° | 179.9° |
| C25 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C25 | C26 | H14 | 180.0° | 179.7° |
| C13 | C25 | C26 | C10 | 0.0° | 0.5° |
| C25 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C25 | C26 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C26 | 0.1° | 0.2° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C25 | C26 | C10 | C11 | 0.1° | 0.5° |
| C25 | C26 | C10 | H15 | 180.0° | 179.4° |
| C25 | C26 | C10 | C9 | 179.6° | 179.7° |
| C11 | C10 | C26 | C9 | 179.7° | 179.8° |
| C11 | C10 | C9 | C8 | 23.6° | 180.0° |
| C11 | C10 | C9 | C27 | 157.0° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C26 | H15 | 179.9° | 180.0° |
| C26 | C10 | C9 | C8 | 156.1° | 0.2° |
| C26 | C10 | C9 | C27 | 23.3° | 179.8° |
| C26 | C10 | C11 | H5 | 179.9° | 179.8° |
| C10 | C26 | C25 | H14 | 180.0° | 179.8° |
| C10 | C9 | C8 | C27 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 179.1° | 180.0° |
| C10 | C9 | C27 | C28 | 179.1° | 180.0° |
| C10 | C9 | C8 | H4 | 0.9° | 0.0° |
| C9 | C10 | C11 | H5 | 0.4° | 0.0° |
| C9 | C10 | C26 | H15 | 0.4° | 0.3° |
| C10 | C9 | C27 | H16 | 0.9° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C27 | C28 | 0.2° | 0.0° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| C8 | C9 | C27 | H16 | 179.7° | 180.0° |
| C7 | C8 | C9 | C27 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C28 | 0.2° | 0.0° |
| C8 | C7 | C6 | O3 | 179.5° | 179.7° |
| C9 | C27 | C28 | H16 | 180.0° | 180.0° |
| C9 | C27 | C28 | C6 | 0.0° | 0.0° |
| C27 | C9 | C8 | H4 | 179.7° | 180.0° |
| C9 | C27 | C28 | H17 | 180.0° | 179.8° |
| C7 | C6 | C28 | C27 | 0.2° | 0.0° |
| C7 | C6 | C28 | O3 | 179.6° | 179.7° |
| C7 | C6 | O3 | S | 180.0° | 89.7° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C28 | H17 | 179.8° | 179.7° |
| C27 | C28 | C6 | H17 | 180.0° | 179.8° |
| C27 | C28 | C6 | O3 | 179.4° | 179.7° |
| C28 | C6 | O3 | S | 0.4° | 90.0° |
| C28 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C28 | C27 | H16 | 180.0° | 180.0° |
| C6 | O3 | S | O1 | 117.0° | 165.1° |
| C6 | O3 | S | O2 | 14.9° | 32.1° |
| O3 | C6 | C7 | H3 | 0.5° | 0.3° |
| O3 | C6 | C28 | H17 | 0.6° | 0.0° |
| C6 | O3 | S | F1 | 128.1° | 81.4° |
| O3 | S | O1 | O2 | 127.4° | 122.9° |
| O3 | S | O1 | F1 | 105.2° | 114.1° |
| O3 | S | O2 | F1 | 104.2° | 114.1° |
| O1 | S | O2 | F1 | 128.1° | 123.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H7 | C14 | C15 | H9 | 82.5° | 175.0° |
| H7 | C14 | C15 | H10 | 37.0° | 64.9° |
| H8 | C14 | C15 | H9 | 157.2° | 65.1° |
| H8 | C14 | C15 | H10 | 83.3° | 55.1° |
| H11 | C16 | H12 | C1 | 128.8° | 120.0° |
| H11 | C16 | C1 | O6 | 90.0° | 55.0° |
| H11 | C16 | C1 | H1 | 90.0° | 65.0° |
| H11 | C16 | C1 | H2 | 90.0° | 175.0° |
| H12 | C16 | C1 | O6 | 90.0° | 175.0° |
| H12 | C16 | C1 | H1 | 90.0° | 55.0° |
| H12 | C16 | C1 | H2 | 90.0° | 65.0° |
| H14 | C25 | C26 | H15 | 0.0° | 0.3° |
| H16 | C27 | C28 | H17 | 0.0° | 0.3° |
| C16 | C1 | O6 | H1 | 90.0° | 120.0° |
| C16 | C1 | O6 | H2 | 90.0° | 120.0° |
| C16 | C1 | O6 | C3 | 90.0° | 180.0° |
| C16 | C1 | H1 | H2 | 90.0° | 120.0° |
| C1 | O6 | C3 | C4 | 90.0° | 180.0° |
| O6 | C1 | H1 | H2 | 90.0° | 120.0° |
| C1 | O6 | C3 | H13 | 90.0° | 60.0° |
| C1 | O6 | C3 | H18 | 90.0° | 59.9° |
| O6 | C3 | C4 | H13 | 90.0° | 120.0° |
| O6 | C3 | C4 | H18 | 90.0° | 120.1° |
| O6 | C3 | C4 | O7 | 90.0° | 65.0° |
| C3 | O6 | C1 | H1 | 90.0° | 60.0° |
| C3 | O6 | C1 | H2 | 90.0° | 59.9° |
| O6 | C3 | H13 | H18 | 90.0° | 120.1° |
| O6 | C3 | C4 | H19 | 90.0° | 175.1° |
| O6 | C3 | C4 | H20 | 90.0° | 55.0° |
| C3 | C4 | O7 | H19 | 90.0° | 120.0° |
| C3 | C4 | O7 | H20 | 90.0° | 120.0° |
| C3 | C4 | O7 | C17 | 90.0° | 180.0° |
| C4 | C3 | H13 | H18 | 90.0° | 119.9° |
| C3 | C4 | H19 | H20 | 90.0° | 120.0° |
| C4 | O7 | C17 | C18 | 90.0° | 180.0° |
| O7 | C4 | C3 | H13 | 90.0° | 55.0° |
| O7 | C4 | C3 | H18 | 90.0° | 174.9° |
| O7 | C4 | H19 | H20 | 90.0° | 120.0° |
| C4 | O7 | C17 | H21 | 90.0° | 60.0° |
| C4 | O7 | C17 | H22 | 90.0° | 60.0° |
| O7 | C17 | C18 | H21 | 90.0° | 120.0° |
| O7 | C17 | C18 | H22 | 90.0° | 120.0° |
| O7 | C17 | C18 | O8 | 90.0° | 65.0° |
| C17 | O7 | C4 | H19 | 90.0° | 60.0° |
| C17 | O7 | C4 | H20 | 90.0° | 60.0° |
| O7 | C17 | H21 | H22 | 90.0° | 120.0° |
| O7 | C17 | C18 | H23 | 90.0° | 175.0° |
| O7 | C17 | C18 | H24 | 90.0° | 55.1° |
| C17 | C18 | O8 | H23 | 90.0° | 120.0° |
| C17 | C18 | O8 | H24 | 90.0° | 120.0° |
| C17 | C18 | O8 | C20 | 90.0° | 180.0° |
| C18 | C17 | H21 | H22 | 90.0° | 120.0° |
| C17 | C18 | H23 | H24 | 90.0° | 119.9° |
| C18 | O8 | C20 | C21 | 90.0° | 180.0° |
| O8 | C18 | C17 | H21 | 90.0° | 55.0° |
| O8 | C18 | C17 | H22 | 90.0° | 175.0° |
| O8 | C18 | H23 | H24 | 90.0° | 120.0° |
| C18 | O8 | C20 | H25 | 90.0° | 60.0° |
| C18 | O8 | C20 | H26 | 90.0° | 60.0° |
| O8 | C20 | C21 | H25 | 90.0° | 120.0° |
| O8 | C20 | C21 | H26 | 90.0° | 120.0° |
| O8 | C20 | C21 | C22 | 90.0° | 80.0° |
| C20 | O8 | C18 | H23 | 90.0° | 60.0° |
| C20 | O8 | C18 | H24 | 90.0° | 60.0° |
| O8 | C20 | H25 | H26 | 90.0° | 120.0° |
| C21 | C20 | H25 | H26 | 90.0° | 120.0° |
| C20 | C21 | C22 | H27 | 90.0° | 169.0° |
| C22 | C21 | C20 | H25 | 90.0° | 40.0° |
| C22 | C21 | C20 | H26 | 90.0° | 160.0° |
| H13 | C3 | C4 | H19 | 90.0° | 64.9° |
| H13 | C3 | C4 | H20 | 90.0° | 175.0° |
| H18 | C3 | C4 | H19 | 90.0° | 55.0° |
| H18 | C3 | C4 | H20 | 90.0° | 65.1° |
| H21 | C17 | C18 | H23 | 90.0° | 65.0° |
| H21 | C17 | C18 | H24 | 90.0° | 175.1° |
| H22 | C17 | C18 | H23 | 90.0° | 55.0° |
| H22 | C17 | C18 | H24 | 90.0° | 65.0° |
