QBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| O4 | C | sing | 1.36Å | 1.36Å | |
| C18 | O6 | sing | 1.43Å | 1.41Å | |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| O6 | C17 | sing | 1.36Å | 1.37Å | |
| C | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | O5 | sing | 1.43Å | 1.44Å | |
| S | C4 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.77Å | Aromatic |
| O5 | C16 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| O2 | C11 | doub | 1.21Å | 1.30Å | |
| C1 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| O3 | C12 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C8 | sing | 1.42Å | 1.46Å | |
| C6 | C7 | doub | 1.34Å | 1.30Å | Aromatic |
| C19 | C20 | doub | 1.42Å | 1.40Å | Aromatic |
| C11 | O1 | sing | 1.34Å | 1.22Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
| C21 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.33Å | Aromatic |
| S1 | C23 | sing | 1.76Å | 1.76Å | Aromatic |
| C23 | C25 | sing | 1.42Å | 1.48Å | |
| O8 | C28 | doub | 1.21Å | 1.21Å | |
| C25 | O7 | doub | 1.21Å | 1.24Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C28 | O9 | sing | 1.34Å | 1.29Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| O9 | H7 | sing | 0.97Å | 0.95Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H27 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | O4 | 107.9° | 109.5° |
| C13 | C14 | C15 | 114.1° | 109.4° |
| C13 | C14 | H13 | 108.3° | 109.5° |
| C13 | C14 | H14 | 108.3° | 109.5° |
| C14 | C13 | H12 | 109.9° | 109.5° |
| C14 | C13 | H11 | 109.8° | 109.5° |
| C13 | O4 | C | 118.2° | 117.0° |
| O4 | C13 | H12 | 109.9° | 109.5° |
| O4 | C13 | H11 | 109.9° | 109.5° |
| C14 | C15 | O5 | 106.3° | 109.5° |
| C14 | C15 | H15 | 110.2° | 109.5° |
| C14 | C15 | H16 | 110.2° | 109.5° |
| C15 | C14 | H13 | 108.3° | 109.5° |
| C15 | C14 | H14 | 108.3° | 109.4° |
| O4 | C | C5 | 125.0° | 120.0° |
| O4 | C | C1 | 114.9° | 120.0° |
| C18 | O6 | C17 | 117.7° | 117.0° |
| O6 | C18 | H19 | 109.5° | 109.5° |
| O6 | C18 | H17 | 109.5° | 109.5° |
| O6 | C18 | H18 | 109.5° | 109.5° |
| C | C5 | C4 | 119.4° | 120.2° |
| C5 | C | C1 | 119.9° | 120.0° |
| C | C5 | H1 | 120.3° | 119.9° |
| C5 | C4 | S | 127.1° | 130.4° |
| C5 | C4 | C3 | 121.4° | 119.9° |
| C4 | C5 | H1 | 120.3° | 119.9° |
| O6 | C17 | C16 | 115.2° | 119.7° |
| O6 | C17 | C19 | 124.8° | 119.7° |
| C | C1 | O3 | 115.5° | 119.7° |
| C | C1 | C2 | 120.3° | 120.6° |
| C15 | O5 | C16 | 117.8° | 117.0° |
| O5 | C15 | H15 | 110.3° | 109.5° |
| O5 | C15 | H16 | 110.2° | 109.4° |
| C4 | S | C6 | 89.3° | 91.6° |
| S | C4 | C3 | 111.5° | 109.6° |
| S | C6 | C8 | 114.3° | 124.7° |
| S | C6 | C7 | 114.6° | 110.6° |
| O5 | C16 | C17 | 115.4° | 120.0° |
| O5 | C16 | C22 | 124.6° | 120.0° |
| C4 | C3 | C2 | 118.3° | 118.7° |
| C4 | C3 | C7 | 111.6° | 112.6° |
| C16 | C17 | C19 | 120.0° | 120.6° |
| C17 | C16 | C22 | 120.0° | 120.0° |
| C17 | C19 | C20 | 120.7° | 120.5° |
| C17 | C19 | H20 | 119.6° | 119.8° |
| C10 | C9 | C8 | 112.1° | 109.5° |
| C9 | C10 | C11 | 112.7° | 109.5° |
| C10 | C9 | H3 | 108.8° | 109.4° |
| C10 | C9 | H4 | 108.8° | 109.4° |
| C9 | C10 | H5 | 108.6° | 109.5° |
| C9 | C10 | H6 | 108.7° | 109.5° |
| C9 | C8 | C6 | 118.7° | 120.0° |
| C9 | C8 | O | 121.0° | 120.0° |
| C8 | C9 | H3 | 108.8° | 109.5° |
| C8 | C9 | H4 | 108.8° | 109.5° |
| O2 | C11 | C10 | 113.0° | 119.9° |
| O2 | C11 | O1 | 123.6° | 120.0° |
| O3 | C1 | C2 | 124.1° | 119.7° |
| C1 | O3 | C12 | 116.9° | 117.0° |
| C1 | C2 | C3 | 120.7° | 120.5° |
| C1 | C2 | H | 119.7° | 119.8° |
| C16 | C22 | C21 | 119.5° | 120.2° |
| C16 | C22 | H21 | 120.2° | 119.9° |
| C10 | C11 | O1 | 123.4° | 120.0° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.4° |
| O3 | C12 | H9 | 109.5° | 109.5° |
| O3 | C12 | H8 | 109.5° | 109.5° |
| O3 | C12 | H10 | 109.4° | 109.5° |
| C2 | C3 | C7 | 130.0° | 128.7° |
| C3 | C2 | H | 119.6° | 119.7° |
| C3 | C7 | C6 | 112.7° | 115.5° |
| C3 | C7 | H2 | 123.6° | 122.2° |
| C8 | C6 | C7 | 130.9° | 124.7° |
| C6 | C8 | O | 120.3° | 120.0° |
| C6 | C7 | H2 | 123.6° | 122.2° |
| C19 | C20 | C21 | 118.3° | 118.7° |
| C19 | C20 | C24 | 132.2° | 128.7° |
| C20 | C19 | H20 | 119.6° | 119.7° |
| C11 | O1 | H27 | 109.5° | 117.0° |
| C22 | C21 | C20 | 121.4° | 119.9° |
| C22 | C21 | S1 | 126.2° | 130.4° |
| C21 | C22 | H21 | 120.2° | 119.9° |
| C21 | C20 | C24 | 109.6° | 112.6° |
| C20 | C21 | S1 | 112.4° | 109.6° |
| C20 | C24 | C23 | 116.0° | 115.5° |
| C20 | C24 | H22 | 122.0° | 122.2° |
| C21 | S1 | C23 | 90.9° | 91.6° |
| C24 | C23 | S1 | 111.1° | 110.6° |
| C24 | C23 | C25 | 129.0° | 124.7° |
| C23 | C24 | H22 | 122.0° | 122.2° |
| S1 | C23 | C25 | 119.8° | 124.7° |
| C23 | C25 | O7 | 120.9° | 120.0° |
| C23 | C25 | C26 | 117.6° | 120.0° |
| O8 | C28 | O9 | 123.6° | 120.0° |
| O8 | C28 | C27 | 123.0° | 120.0° |
| O7 | C25 | C26 | 121.5° | 120.0° |
| C25 | C26 | C27 | 112.7° | 109.5° |
| C25 | C26 | H23 | 108.6° | 109.5° |
| C25 | C26 | H24 | 108.6° | 109.5° |
| O9 | C28 | C27 | 113.4° | 120.0° |
| C28 | O9 | H7 | 109.5° | 117.0° |
| C28 | C27 | C26 | 112.8° | 109.5° |
| C28 | C27 | H26 | 108.6° | 109.5° |
| C28 | C27 | H25 | 108.6° | 109.5° |
| C26 | C27 | H26 | 108.7° | 109.5° |
| C26 | C27 | H25 | 108.6° | 109.4° |
| C27 | C26 | H23 | 108.7° | 109.5° |
| C27 | C26 | H24 | 108.7° | 109.4° |
| H26 | C27 | H25 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H19 | C18 | H17 | 109.4° | 109.5° |
| H19 | C18 | H18 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H9 | C12 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H8 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | O4 | H12 | 119.8° | 120.0° |
| C14 | C13 | O4 | H11 | 119.8° | 120.0° |
| C13 | C14 | C15 | H13 | 120.7° | 120.0° |
| C13 | C14 | C15 | H14 | 120.7° | 120.0° |
| C14 | C13 | O4 | C | 126.9° | 180.0° |
| C13 | C14 | C15 | O5 | 61.4° | 180.0° |
| C13 | C14 | C15 | H15 | 58.1° | 60.0° |
| C13 | C14 | C15 | H16 | 179.1° | 60.0° |
| C13 | C14 | H13 | H14 | 117.9° | 120.0° |
| C14 | C13 | H12 | H11 | 120.7° | 120.0° |
| O4 | C13 | C14 | C15 | 64.8° | 180.0° |
| C13 | O4 | C | C5 | 39.5° | 0.3° |
| C13 | O4 | C | C1 | 134.9° | 180.0° |
| O4 | C13 | C14 | H13 | 55.9° | 60.0° |
| O4 | C13 | C14 | H14 | 174.5° | 60.0° |
| O4 | C13 | H12 | H11 | 120.7° | 120.0° |
| C14 | C15 | O5 | H15 | 119.5° | 120.0° |
| C14 | C15 | O5 | H16 | 119.5° | 120.0° |
| C14 | C15 | O5 | C16 | 124.8° | 180.0° |
| C14 | C15 | H15 | H16 | 121.4° | 120.1° |
| C15 | C14 | H13 | H14 | 117.9° | 120.0° |
| C15 | C14 | C13 | H12 | 55.0° | 60.0° |
| C15 | C14 | C13 | H11 | 175.4° | 60.0° |
| O4 | C | C5 | C1 | 174.2° | 179.7° |
| O4 | C | C5 | C4 | 171.7° | 180.0° |
| O4 | C | C1 | O3 | 1.5° | 0.0° |
| O4 | C | C1 | C2 | 174.0° | 179.7° |
| C | O4 | C13 | H12 | 7.2° | 60.0° |
| C | O4 | C13 | H11 | 113.3° | 59.9° |
| O4 | C | C5 | H1 | 8.2° | 0.1° |
| C18 | O6 | C17 | C16 | 177.3° | 180.0° |
| C18 | O6 | C17 | C19 | 5.2° | 0.0° |
| O6 | C18 | H19 | H17 | 120.0° | 120.0° |
| O6 | C18 | H19 | H18 | 120.0° | 120.0° |
| O6 | C18 | H17 | H18 | 120.0° | 120.0° |
| C | C5 | C4 | H1 | 180.0° | 179.9° |
| C | C5 | C4 | S | 179.6° | 180.0° |
| C | C5 | C4 | C3 | 2.2° | 0.0° |
| C5 | C | C1 | O3 | 176.2° | 179.7° |
| C5 | C | C1 | C2 | 0.7° | 0.6° |
| C4 | C5 | C | C1 | 2.4° | 0.3° |
| C5 | C4 | S | C3 | 178.3° | 179.9° |
| C5 | C4 | S | C6 | 178.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | C7 | 178.3° | 180.0° |
| O6 | C17 | C16 | O5 | 0.1° | 0.1° |
| O6 | C17 | C16 | C19 | 177.6° | 180.0° |
| O6 | C17 | C16 | C22 | 178.3° | 179.7° |
| O6 | C17 | C19 | C20 | 177.2° | 180.0° |
| O6 | C17 | C19 | H20 | 2.8° | 0.0° |
| C17 | O6 | C18 | H19 | 180.0° | 180.0° |
| C17 | O6 | C18 | H17 | 60.0° | 60.0° |
| C17 | O6 | C18 | H18 | 60.0° | 60.0° |
| C | C1 | O3 | C2 | 175.3° | 179.7° |
| C | C1 | O3 | C12 | 176.5° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.6° |
| C1 | C | C5 | H1 | 177.6° | 179.8° |
| C | C1 | C2 | H | 178.8° | 179.7° |
| C15 | O5 | C16 | C17 | 139.4° | 180.0° |
| C15 | O5 | C16 | C22 | 38.8° | 0.3° |
| O5 | C15 | H15 | H16 | 121.4° | 119.9° |
| O5 | C15 | C14 | H13 | 177.9° | 60.0° |
| O5 | C15 | C14 | H14 | 59.3° | 60.1° |
| S | C4 | C3 | C2 | 178.8° | 180.0° |
| S | C4 | C3 | C7 | 3.3° | 0.0° |
| C4 | S | C6 | C8 | 178.9° | 179.9° |
| C4 | S | C6 | C7 | 3.3° | 0.0° |
| S | C4 | C5 | H1 | 0.4° | 0.1° |
| C6 | S | C4 | C3 | 3.6° | 0.0° |
| S | C6 | C8 | C9 | 0.5° | 0.1° |
| S | C6 | C7 | C3 | 2.0° | 0.0° |
| S | C6 | C8 | C7 | 174.7° | 179.9° |
| S | C6 | C8 | O | 178.5° | 180.0° |
| S | C6 | C7 | H2 | 178.0° | 180.0° |
| O5 | C16 | C17 | C22 | 178.3° | 179.8° |
| O5 | C16 | C17 | C19 | 177.6° | 180.0° |
| O5 | C16 | C22 | C21 | 176.5° | 179.7° |
| O5 | C16 | C22 | H21 | 3.4° | 0.3° |
| C16 | O5 | C15 | H15 | 5.3° | 60.0° |
| C16 | O5 | C15 | H16 | 115.7° | 60.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.4° |
| C4 | C3 | C2 | C7 | 177.5° | 179.9° |
| C4 | C3 | C7 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H1 | 177.8° | 180.0° |
| C4 | C3 | C7 | H2 | 179.2° | 180.0° |
| C4 | C3 | C2 | H | 178.6° | 180.0° |
| C16 | C17 | C19 | C20 | 0.2° | 0.0° |
| C17 | C16 | C22 | C21 | 1.6° | 0.6° |
| C16 | C17 | C19 | H20 | 179.8° | 180.0° |
| C17 | C16 | C22 | H21 | 178.4° | 180.0° |
| C19 | C17 | C16 | C22 | 0.7° | 0.3° |
| C17 | C19 | C20 | H20 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 0.1° | 0.0° |
| C17 | C19 | C20 | C24 | 179.0° | 179.7° |
| C10 | C9 | C8 | H3 | 120.4° | 120.0° |
| C10 | C9 | C8 | H4 | 120.4° | 120.0° |
| C9 | C10 | C11 | O2 | 44.5° | 0.0° |
| C9 | C10 | C11 | H5 | 120.5° | 120.1° |
| C9 | C10 | C11 | H6 | 120.5° | 120.0° |
| C10 | C9 | C8 | C6 | 128.2° | 180.0° |
| C9 | C10 | C11 | O1 | 135.9° | 180.0° |
| C10 | C9 | C8 | O | 52.8° | 0.0° |
| C10 | C9 | H3 | H4 | 118.8° | 120.0° |
| C9 | C10 | H5 | H6 | 118.5° | 120.0° |
| C8 | C9 | C10 | C11 | 54.7° | 180.0° |
| C9 | C8 | C6 | O | 179.0° | 179.9° |
| C9 | C8 | C6 | C7 | 175.2° | 180.0° |
| C8 | C9 | H3 | H4 | 118.8° | 120.0° |
| C8 | C9 | C10 | H5 | 175.2° | 59.9° |
| C8 | C9 | C10 | H6 | 65.8° | 60.0° |
| O2 | C11 | C10 | O1 | 179.6° | 180.0° |
| O2 | C11 | C10 | H5 | 76.0° | 120.0° |
| O2 | C11 | C10 | H6 | 165.0° | 120.1° |
| O2 | C11 | O1 | H27 | 0.0° | 0.0° |
| O3 | C1 | C2 | C3 | 173.9° | 179.7° |
| O3 | C1 | C2 | H | 6.1° | 0.0° |
| C1 | O3 | C12 | H9 | 180.0° | 60.0° |
| C1 | O3 | C12 | H8 | 60.0° | 60.0° |
| C1 | O3 | C12 | H10 | 60.0° | 179.9° |
| C2 | C1 | O3 | C12 | 1.2° | 0.3° |
| C1 | C2 | C3 | H | 180.0° | 179.6° |
| C1 | C2 | C3 | C7 | 176.1° | 179.7° |
| C16 | C22 | C21 | H21 | 180.0° | 179.4° |
| C16 | C22 | C21 | C20 | 1.7° | 0.6° |
| C16 | C22 | C21 | S1 | 177.6° | 179.7° |
| C11 | C10 | C9 | H3 | 175.1° | 60.0° |
| C11 | C10 | C9 | H4 | 65.7° | 60.0° |
| C11 | C10 | H5 | H6 | 118.5° | 119.9° |
| C10 | C11 | O1 | H27 | 179.5° | 180.0° |
| O3 | C12 | H9 | H8 | 120.0° | 120.0° |
| O3 | C12 | H9 | H10 | 120.0° | 120.0° |
| O3 | C12 | H8 | H10 | 120.0° | 120.0° |
| C2 | C3 | C7 | C6 | 178.5° | 179.9° |
| C2 | C3 | C7 | H2 | 1.5° | 0.0° |
| C3 | C7 | C6 | C8 | 176.7° | 179.9° |
| C3 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C3 | C2 | H | 3.9° | 0.0° |
| C6 | C8 | C9 | H3 | 111.4° | 60.0° |
| C6 | C8 | C9 | H4 | 7.8° | 60.1° |
| C8 | C6 | C7 | H2 | 3.3° | 0.1° |
| C7 | C6 | C8 | O | 3.8° | 0.1° |
| C19 | C20 | C21 | C22 | 0.9° | 0.3° |
| C19 | C20 | C21 | C24 | 179.3° | 179.7° |
| C19 | C20 | C21 | S1 | 178.6° | 180.0° |
| C19 | C20 | C24 | C23 | 178.1° | 179.7° |
| C19 | C20 | C24 | H22 | 1.9° | 0.4° |
| O1 | C11 | C10 | H5 | 103.6° | 60.0° |
| O1 | C11 | C10 | H6 | 15.4° | 60.0° |
| O | C8 | C9 | H3 | 67.6° | 120.0° |
| O | C8 | C9 | H4 | 173.2° | 120.0° |
| C22 | C21 | C20 | S1 | 179.5° | 179.8° |
| C22 | C21 | C20 | C24 | 179.9° | 180.0° |
| C22 | C21 | S1 | C23 | 179.6° | 180.0° |
| C21 | C20 | C24 | C23 | 1.0° | 0.0° |
| C20 | C21 | S1 | C23 | 0.2° | 0.3° |
| C21 | C20 | C24 | H22 | 178.9° | 180.0° |
| C21 | C20 | C19 | H20 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 178.3° | 180.0° |
| C24 | C20 | C21 | S1 | 0.7° | 0.3° |
| C20 | C24 | C23 | H22 | 180.0° | 179.9° |
| C20 | C24 | C23 | S1 | 0.9° | 0.2° |
| C20 | C24 | C23 | C25 | 175.3° | 180.0° |
| C24 | C20 | C19 | H20 | 1.0° | 0.4° |
| C21 | S1 | C23 | C24 | 0.4° | 0.3° |
| C21 | S1 | C23 | C25 | 176.2° | 179.9° |
| S1 | C21 | C22 | H21 | 2.3° | 0.3° |
| C24 | C23 | S1 | C25 | 176.6° | 179.8° |
| C24 | C23 | C25 | O7 | 1.2° | 0.0° |
| C24 | C23 | C25 | C26 | 178.2° | 180.0° |
| S1 | C23 | C25 | O7 | 174.8° | 179.7° |
| S1 | C23 | C25 | C26 | 5.8° | 0.3° |
| S1 | C23 | C24 | H22 | 179.1° | 179.7° |
| C23 | C25 | O7 | C26 | 179.4° | 180.0° |
| C23 | C25 | C26 | C27 | 123.9° | 180.0° |
| C23 | C25 | C26 | H23 | 3.5° | 60.0° |
| C23 | C25 | C26 | H24 | 115.6° | 60.0° |
| C25 | C23 | C24 | H22 | 4.7° | 0.1° |
| O8 | C28 | O9 | C27 | 179.9° | 179.7° |
| O8 | C28 | C27 | C26 | 40.3° | 0.0° |
| O8 | C28 | O9 | H7 | 0.0° | 0.0° |
| O8 | C28 | C27 | H26 | 160.8° | 120.0° |
| O8 | C28 | C27 | H25 | 80.2° | 120.0° |
| O7 | C25 | C26 | C27 | 56.6° | 0.0° |
| O7 | C25 | C26 | H23 | 177.1° | 120.0° |
| O7 | C25 | C26 | H24 | 63.8° | 120.0° |
| C25 | C26 | C27 | C28 | 59.1° | NaN° |
| C25 | C26 | C27 | H23 | 120.5° | 120.0° |
| C25 | C26 | C27 | H24 | 120.4° | 120.0° |
| C25 | C26 | C27 | H26 | 61.4° | 60.0° |
| C25 | C26 | C27 | H25 | 179.5° | 60.0° |
| C25 | C26 | H23 | H24 | 118.5° | 120.0° |
| O9 | C28 | C27 | C26 | 139.8° | 179.7° |
| O9 | C28 | C27 | H26 | 19.3° | 60.2° |
| O9 | C28 | C27 | H25 | 99.7° | 59.7° |
| C28 | C27 | C26 | H26 | 120.5° | 120.0° |
| C28 | C27 | C26 | H25 | 120.5° | 120.0° |
| C27 | C28 | O9 | H7 | 179.9° | 179.7° |
| C28 | C27 | H26 | H25 | 118.5° | 120.0° |
| C28 | C27 | C26 | H23 | 61.4° | 60.0° |
| C28 | C27 | C26 | H24 | 179.5° | 60.0° |
| C26 | C27 | H26 | H25 | 118.5° | 119.9° |
| C27 | C26 | H23 | H24 | 118.6° | 119.9° |
| H26 | C27 | C26 | H23 | 178.1° | NaN° |
| H26 | C27 | C26 | H24 | 59.0° | 60.0° |
| H25 | C27 | C26 | H23 | 59.1° | 60.0° |
| H25 | C27 | C26 | H24 | 60.0° | 180.0° |
| H19 | C18 | H17 | H18 | 120.0° | 120.0° |
| H15 | C15 | C14 | H13 | 62.6° | 180.0° |
| H15 | C15 | C14 | H14 | 178.8° | 60.0° |
| H16 | C15 | C14 | H13 | 58.4° | 59.9° |
| H16 | C15 | C14 | H14 | 60.2° | 180.0° |
| H13 | C14 | C13 | H12 | 175.6° | 180.0° |
| H13 | C14 | C13 | H11 | 63.9° | 60.0° |
| H14 | C14 | C13 | H12 | 65.7° | 59.9° |
| H14 | C14 | C13 | H11 | 54.7° | 179.9° |
| H3 | C9 | C10 | H5 | 64.4° | 180.0° |
| H3 | C9 | C10 | H6 | 54.6° | 60.0° |
| H4 | C9 | C10 | H5 | 54.8° | 60.0° |
| H4 | C9 | C10 | H6 | 173.8° | 180.0° |
| H9 | C12 | H8 | H10 | 120.0° | 119.9° |
