QBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C23 | doub | 1.21Å | 1.21Å | |
| C7 | O | sing | 1.43Å | 1.43Å | |
| O | C6 | sing | 1.36Å | 1.37Å | |
| O5 | C23 | sing | 1.34Å | 1.31Å | |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C8 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C10 | sing | 1.75Å | 1.72Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.46Å | |
| C10 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| O1 | C11 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C28 | O7 | sing | 1.43Å | 1.43Å | |
| C20 | O4 | doub | 1.21Å | 1.23Å | |
| C20 | C19 | sing | 1.42Å | 1.45Å | |
| C24 | C19 | doub | 1.34Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C26 | C25 | doub | 1.42Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| O7 | C27 | sing | 1.36Å | 1.36Å | |
| C27 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C17 | C | sing | 1.37Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C14 | O2 | doub | 1.21Å | 1.30Å | |
| C14 | O3 | sing | 1.34Å | 1.20Å | |
| O5 | H1 | sing | 0.97Å | 0.95Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| O3 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C23 | O5 | 123.5° | 120.0° |
| O6 | C23 | C22 | 123.3° | 120.0° |
| C7 | O | C6 | 117.3° | 117.0° |
| O | C7 | H19 | 109.5° | 109.5° |
| O | C7 | H20 | 109.5° | 109.5° |
| O | C7 | H21 | 109.5° | 109.4° |
| O | C6 | C8 | 117.0° | 119.9° |
| O | C6 | C5 | 121.6° | 120.0° |
| O5 | C23 | C22 | 113.3° | 120.0° |
| C23 | O5 | H1 | 109.5° | 117.0° |
| C23 | C22 | C21 | 113.1° | 109.5° |
| C23 | C22 | H2 | 108.5° | 109.4° |
| C23 | C22 | H3 | 108.5° | 109.5° |
| C6 | C8 | C9 | 117.6° | 120.2° |
| C8 | C6 | C5 | 121.3° | 120.1° |
| C6 | C8 | H18 | 121.3° | 120.0° |
| C8 | C9 | S | 125.8° | 130.5° |
| C8 | C9 | C16 | 122.8° | 119.9° |
| C9 | C8 | H18 | 121.2° | 119.9° |
| C6 | C5 | C4 | 120.9° | 120.7° |
| C6 | C5 | H22 | 119.5° | 119.7° |
| C9 | S | C10 | 91.7° | 91.6° |
| S | C9 | C16 | 111.4° | 109.6° |
| S | C10 | C11 | 117.2° | 124.7° |
| S | C10 | C15 | 112.4° | 110.7° |
| C9 | C16 | C4 | 118.5° | 118.7° |
| C9 | C16 | C15 | 111.2° | 112.6° |
| C22 | C21 | C20 | 112.7° | 109.5° |
| C21 | C22 | H2 | 108.6° | 109.4° |
| C21 | C22 | H3 | 108.5° | 109.5° |
| C22 | C21 | H4 | 108.7° | 109.4° |
| C22 | C21 | H5 | 108.7° | 109.5° |
| C5 | C4 | C16 | 118.8° | 120.6° |
| C5 | C4 | C3 | 119.3° | 119.7° |
| C4 | C5 | H22 | 119.5° | 119.6° |
| C4 | C16 | C15 | 130.3° | 128.8° |
| C16 | C4 | C3 | 121.8° | 119.7° |
| C16 | C15 | C10 | 113.3° | 115.5° |
| C16 | C15 | H23 | 123.4° | 122.2° |
| C11 | C10 | C15 | 130.2° | 124.7° |
| C10 | C11 | O1 | 120.8° | 120.0° |
| C10 | C11 | C12 | 117.8° | 120.0° |
| C10 | C15 | H23 | 123.3° | 122.3° |
| C4 | C3 | C2 | 116.0° | 109.5° |
| C4 | C3 | H16 | 107.8° | 109.4° |
| C4 | C3 | H17 | 107.8° | 109.5° |
| O1 | C11 | C12 | 121.4° | 120.0° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C11 | C12 | H24 | 108.7° | 109.5° |
| C11 | C12 | H25 | 108.7° | 109.5° |
| C21 | C20 | O4 | 121.7° | 120.0° |
| C21 | C20 | C19 | 117.2° | 120.0° |
| C20 | C21 | H4 | 108.7° | 109.5° |
| C20 | C21 | H5 | 108.7° | 109.5° |
| C3 | C2 | C1 | 116.8° | 109.5° |
| C3 | C2 | H14 | 107.6° | 109.4° |
| C3 | C2 | H15 | 107.6° | 109.5° |
| C2 | C3 | H16 | 107.8° | 109.4° |
| C2 | C3 | H17 | 107.8° | 109.5° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C13 | C12 | H24 | 108.7° | 109.4° |
| C13 | C12 | H25 | 108.7° | 109.4° |
| C12 | C13 | H26 | 108.7° | 109.4° |
| C12 | C13 | H27 | 108.6° | 109.5° |
| C28 | O7 | C27 | 117.3° | 117.0° |
| O7 | C28 | H9 | 109.5° | 109.5° |
| O7 | C28 | H10 | 109.4° | 109.5° |
| O7 | C28 | H11 | 109.5° | 109.5° |
| O4 | C20 | C19 | 121.0° | 120.0° |
| C20 | C19 | C24 | 129.6° | 124.7° |
| C20 | C19 | S1 | 118.0° | 124.7° |
| C19 | C24 | C25 | 114.3° | 115.5° |
| C24 | C19 | S1 | 112.0° | 110.6° |
| C19 | C24 | H6 | 122.9° | 122.2° |
| C24 | C25 | C26 | 131.2° | 128.7° |
| C24 | C25 | C18 | 110.2° | 112.7° |
| C25 | C24 | H6 | 122.9° | 122.3° |
| C19 | S1 | C18 | 90.9° | 91.7° |
| C25 | C26 | C27 | 120.4° | 120.3° |
| C26 | C25 | C18 | 118.7° | 118.6° |
| C25 | C26 | H8 | 119.8° | 119.8° |
| C26 | C27 | O7 | 123.3° | 119.8° |
| C26 | C27 | C | 121.2° | 120.5° |
| C27 | C26 | H8 | 119.8° | 119.8° |
| C25 | C18 | S1 | 112.7° | 109.5° |
| C25 | C18 | C17 | 121.4° | 120.0° |
| C13 | C14 | O2 | 112.9° | 120.0° |
| C13 | C14 | O3 | 123.7° | 120.0° |
| C14 | C13 | H26 | 108.7° | 109.5° |
| C14 | C13 | H27 | 108.6° | 109.4° |
| O7 | C27 | C | 115.5° | 119.8° |
| C27 | C | C17 | 118.6° | 120.1° |
| C27 | C | C1 | 121.5° | 119.9° |
| S1 | C18 | C17 | 126.0° | 130.5° |
| C18 | C17 | C | 119.6° | 120.5° |
| C18 | C17 | H7 | 120.2° | 119.8° |
| C2 | C1 | C | 110.6° | 109.4° |
| C2 | C1 | H12 | 109.2° | 109.5° |
| C2 | C1 | H13 | 109.2° | 109.4° |
| C1 | C2 | H14 | 107.6° | 109.5° |
| C1 | C2 | H15 | 107.6° | 109.5° |
| C17 | C | C1 | 119.1° | 119.9° |
| C | C17 | H7 | 120.2° | 119.8° |
| C | C1 | H12 | 109.2° | 109.4° |
| C | C1 | H13 | 109.2° | 109.5° |
| O2 | C14 | O3 | 123.4° | 120.0° |
| C14 | O3 | H28 | 109.5° | 117.0° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H11 | 109.5° | 109.4° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.4° | 109.5° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H19 | C7 | H21 | 109.5° | 109.4° |
| H20 | C7 | H21 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.4° | 109.5° |
| H26 | C13 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C23 | O5 | C22 | 179.5° | 180.0° |
| O6 | C23 | C22 | C21 | 131.4° | 0.1° |
| O6 | C23 | O5 | H1 | 0.0° | 0.0° |
| O6 | C23 | C22 | H2 | 10.8° | 120.0° |
| O6 | C23 | C22 | H3 | 108.1° | 120.0° |
| C7 | O | C6 | C8 | 15.4° | 0.1° |
| C7 | O | C6 | C5 | 160.7° | 179.6° |
| O | C7 | H19 | H20 | 120.0° | 120.1° |
| O | C7 | H19 | H21 | 120.0° | 119.9° |
| O | C7 | H20 | H21 | 120.0° | 120.0° |
| O | C6 | C8 | C5 | 176.1° | 179.7° |
| O | C6 | C8 | C9 | 179.0° | 180.0° |
| O | C6 | C5 | C4 | 176.5° | 179.7° |
| O | C6 | C8 | H18 | 1.0° | 0.3° |
| C6 | O | C7 | H19 | 180.0° | 59.9° |
| C6 | O | C7 | H20 | 60.0° | 180.0° |
| C6 | O | C7 | H21 | 60.0° | 60.0° |
| O | C6 | C5 | H22 | 3.5° | 0.3° |
| O5 | C23 | C22 | C21 | 48.2° | 180.0° |
| O5 | C23 | C22 | H2 | 168.7° | 60.0° |
| O5 | C23 | C22 | H3 | 72.4° | 60.0° |
| C23 | C22 | C21 | H2 | 120.5° | 119.9° |
| C23 | C22 | C21 | H3 | 120.5° | 120.0° |
| C23 | C22 | C21 | C20 | 54.6° | 180.0° |
| C22 | C23 | O5 | H1 | 179.5° | 179.9° |
| C23 | C22 | H2 | H3 | 118.3° | 120.0° |
| C23 | C22 | C21 | H4 | 175.1° | 60.0° |
| C23 | C22 | C21 | H5 | 65.9° | 60.0° |
| C6 | C8 | C9 | H18 | 180.0° | 179.6° |
| C6 | C8 | C9 | S | 175.3° | 180.0° |
| C6 | C8 | C9 | C16 | 2.3° | 0.0° |
| C8 | C6 | C5 | C4 | 0.5° | 0.6° |
| C8 | C6 | C5 | H22 | 179.4° | 180.0° |
| C9 | C8 | C6 | C5 | 2.9° | 0.3° |
| C8 | C9 | S | C16 | 177.8° | 180.0° |
| C8 | C9 | S | C10 | 179.9° | 180.0° |
| C8 | C9 | C16 | C4 | 0.7° | 0.0° |
| C8 | C9 | C16 | C15 | 179.8° | 180.0° |
| C6 | C5 | C4 | H22 | 180.0° | 179.4° |
| C6 | C5 | C4 | C16 | 2.5° | 0.6° |
| C6 | C5 | C4 | C3 | 179.3° | 179.7° |
| C5 | C6 | C8 | H18 | 177.1° | 180.0° |
| S | C9 | C16 | C4 | 178.6° | 180.0° |
| S | C9 | C16 | C15 | 2.2° | 0.0° |
| C9 | S | C10 | C11 | 173.4° | 179.9° |
| C9 | S | C10 | C15 | 1.7° | 0.0° |
| S | C9 | C8 | H18 | 4.7° | 0.4° |
| C10 | S | C9 | C16 | 2.2° | 0.0° |
| S | C10 | C15 | C16 | 0.7° | 0.0° |
| S | C10 | C11 | C15 | 174.0° | 179.9° |
| S | C10 | C11 | O1 | 14.0° | 179.9° |
| S | C10 | C11 | C12 | 167.7° | 0.1° |
| S | C10 | C15 | H23 | 179.3° | 180.0° |
| C9 | C16 | C4 | C5 | 3.0° | 0.3° |
| C9 | C16 | C4 | C15 | 179.0° | 180.0° |
| C9 | C16 | C15 | C10 | 1.0° | 0.0° |
| C9 | C16 | C4 | C3 | 179.7° | 180.0° |
| C16 | C9 | C8 | H18 | 177.7° | 179.7° |
| C9 | C16 | C15 | H23 | 179.0° | 180.0° |
| C22 | C21 | C20 | H4 | 120.5° | 119.9° |
| C22 | C21 | C20 | H5 | 120.5° | 120.1° |
| C22 | C21 | C20 | O4 | 51.9° | 0.0° |
| C22 | C21 | C20 | C19 | 125.4° | 180.0° |
| C21 | C22 | H2 | H3 | 118.3° | 120.0° |
| C22 | C21 | H4 | H5 | 118.5° | 120.0° |
| C5 | C4 | C16 | C3 | 176.7° | 179.7° |
| C5 | C4 | C16 | C15 | 178.0° | 179.7° |
| C5 | C4 | C3 | C2 | 111.1° | 95.3° |
| C5 | C4 | C3 | H16 | 9.9° | 144.7° |
| C5 | C4 | C3 | H17 | 127.9° | 24.7° |
| C4 | C16 | C15 | C10 | 179.9° | 179.9° |
| C16 | C4 | C3 | C2 | 72.3° | 85.0° |
| C16 | C4 | C3 | H16 | 166.8° | 35.0° |
| C16 | C4 | C3 | H17 | 48.7° | 155.0° |
| C16 | C4 | C5 | H22 | 177.5° | 180.0° |
| C4 | C16 | C15 | H23 | 0.1° | 0.0° |
| C16 | C15 | C10 | C11 | 173.6° | 179.9° |
| C16 | C15 | C10 | H23 | 180.0° | 180.0° |
| C15 | C16 | C4 | C3 | 1.3° | 0.0° |
| C10 | C11 | O1 | C12 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 129.9° | 180.0° |
| C11 | C10 | C15 | H23 | 6.4° | 0.1° |
| C10 | C11 | C12 | H24 | 9.4° | 60.0° |
| C10 | C11 | C12 | H25 | 109.6° | 60.0° |
| C15 | C10 | C11 | O1 | 160.1° | 0.0° |
| C15 | C10 | C11 | C12 | 18.3° | 180.0° |
| C4 | C3 | C2 | H16 | 121.0° | 120.0° |
| C4 | C3 | C2 | H17 | 121.0° | 120.0° |
| C4 | C3 | C2 | C1 | 62.3° | 180.0° |
| C4 | C3 | C2 | H14 | 176.6° | 60.0° |
| C4 | C3 | C2 | H15 | 58.8° | 60.0° |
| C4 | C3 | H16 | H17 | 117.0° | 120.0° |
| C3 | C4 | C5 | H22 | 0.8° | 0.3° |
| O1 | C11 | C12 | C13 | 48.4° | 0.0° |
| O1 | C11 | C12 | H24 | 168.9° | 120.0° |
| O1 | C11 | C12 | H25 | 72.1° | 119.9° |
| C11 | C12 | C13 | H24 | 120.5° | 120.0° |
| C11 | C12 | C13 | H25 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 59.6° | 180.0° |
| C11 | C12 | H24 | H25 | 118.6° | 120.1° |
| C11 | C12 | C13 | H26 | 179.9° | 60.0° |
| C11 | C12 | C13 | H27 | 60.8° | 60.0° |
| C21 | C20 | O4 | C19 | 177.2° | 180.0° |
| C21 | C20 | C19 | C24 | 6.1° | 179.7° |
| C21 | C20 | C19 | S1 | 178.7° | 0.0° |
| C20 | C21 | C22 | H2 | 65.9° | 60.1° |
| C20 | C21 | C22 | H3 | 175.1° | 60.0° |
| C20 | C21 | H4 | H5 | 118.5° | 120.0° |
| C3 | C2 | C1 | H14 | 121.0° | 119.9° |
| C3 | C2 | C1 | H15 | 121.1° | 120.0° |
| C3 | C2 | C1 | C | 68.1° | 180.0° |
| C3 | C2 | C1 | H12 | 52.1° | 60.0° |
| C3 | C2 | C1 | H13 | 171.7° | 60.0° |
| C3 | C2 | H14 | H15 | 116.6° | 120.0° |
| C2 | C3 | H16 | H17 | 117.0° | 120.0° |
| C12 | C13 | C14 | H26 | 120.5° | 120.0° |
| C12 | C13 | C14 | H27 | 120.5° | 120.0° |
| C12 | C13 | C14 | O2 | 46.0° | 0.0° |
| C12 | C13 | C14 | O3 | 133.0° | 180.0° |
| C13 | C12 | H24 | H25 | 118.6° | 119.9° |
| C12 | C13 | H26 | H27 | 118.5° | 120.0° |
| C28 | O7 | C27 | C26 | 21.8° | 0.0° |
| C28 | O7 | C27 | C | 156.6° | 180.0° |
| O7 | C28 | H9 | H10 | 120.0° | 120.0° |
| O7 | C28 | H9 | H11 | 120.0° | 120.0° |
| O7 | C28 | H10 | H11 | 120.0° | 120.0° |
| O4 | C20 | C19 | C24 | 171.2° | 0.3° |
| O4 | C20 | C19 | S1 | 1.4° | 180.0° |
| O4 | C20 | C21 | H4 | 68.6° | 120.0° |
| O4 | C20 | C21 | H5 | 172.4° | 120.0° |
| C20 | C19 | C24 | S1 | 173.0° | 179.7° |
| C20 | C19 | C24 | C25 | 173.4° | 180.0° |
| C20 | C19 | S1 | C18 | 174.3° | 179.9° |
| C19 | C20 | C21 | H4 | 114.2° | 60.0° |
| C19 | C20 | C21 | H5 | 4.9° | 60.0° |
| C20 | C19 | C24 | H6 | 6.6° | 0.0° |
| C19 | C24 | C25 | H6 | 180.0° | 180.0° |
| C19 | C24 | C25 | C26 | 178.7° | 180.0° |
| C19 | C24 | C25 | C18 | 0.3° | 0.1° |
| C24 | C19 | S1 | C18 | 0.4° | 0.2° |
| C25 | C24 | C19 | S1 | 0.4° | 0.3° |
| C24 | C25 | C26 | C18 | 178.9° | 179.8° |
| C24 | C25 | C26 | C27 | 178.4° | 180.0° |
| C24 | C25 | C18 | S1 | 0.1° | 0.1° |
| C24 | C25 | C18 | C17 | 179.3° | 180.0° |
| C24 | C25 | C26 | H8 | 1.6° | 0.0° |
| C19 | S1 | C18 | C25 | 0.3° | 0.2° |
| C19 | S1 | C18 | C17 | 179.1° | 179.9° |
| S1 | C19 | C24 | H6 | 179.5° | 179.7° |
| C25 | C26 | C27 | H8 | 180.0° | 180.0° |
| C25 | C26 | C27 | O7 | 177.0° | 180.0° |
| C25 | C26 | C27 | C | 1.3° | 0.0° |
| C26 | C25 | C18 | S1 | 179.2° | 179.8° |
| C26 | C25 | C18 | C17 | 0.2° | 0.1° |
| C26 | C25 | C24 | H6 | 1.3° | 0.0° |
| C27 | C26 | C25 | C18 | 0.5° | 0.1° |
| C26 | C27 | O7 | C | 178.4° | 179.9° |
| C26 | C27 | C | C17 | 3.8° | 0.2° |
| C26 | C27 | C | C1 | 173.6° | 180.0° |
| C25 | C18 | S1 | C17 | 179.3° | 179.9° |
| C25 | C18 | C17 | C | 2.7° | 0.1° |
| C18 | C25 | C24 | H6 | 179.7° | 179.8° |
| C25 | C18 | C17 | H7 | 177.3° | 179.9° |
| C18 | C25 | C26 | H8 | 179.4° | 179.9° |
| C13 | C14 | O2 | O3 | 179.0° | 180.0° |
| C14 | C13 | C12 | H24 | 60.8° | 60.0° |
| C14 | C13 | C12 | H25 | 179.9° | 60.0° |
| C14 | C13 | H26 | H27 | 118.5° | 120.0° |
| C13 | C14 | O3 | H28 | 179.0° | 180.0° |
| O7 | C27 | C | C17 | 174.7° | 179.9° |
| O7 | C27 | C | C1 | 4.9° | 0.1° |
| O7 | C27 | C26 | H8 | 2.9° | 0.0° |
| C27 | O7 | C28 | H9 | 180.0° | 180.0° |
| C27 | O7 | C28 | H10 | 60.0° | 60.0° |
| C27 | O7 | C28 | H11 | 60.0° | 60.0° |
| C27 | C | C17 | C18 | 4.5° | 0.2° |
| C27 | C | C1 | C2 | 122.8° | 85.2° |
| C27 | C | C17 | C1 | 170.1° | 179.8° |
| C27 | C | C17 | H7 | 175.6° | 179.9° |
| C | C27 | C26 | H8 | 178.7° | 179.9° |
| C27 | C | C1 | H12 | 2.6° | 154.8° |
| C27 | C | C1 | H13 | 117.1° | 34.8° |
| S1 | C18 | C17 | C | 176.6° | 180.0° |
| S1 | C18 | C17 | H7 | 3.4° | 0.1° |
| C18 | C17 | C | H7 | 180.0° | 179.9° |
| C18 | C17 | C | C1 | 174.5° | 180.0° |
| C2 | C1 | C | C17 | 47.0° | 95.0° |
| C2 | C1 | C | H12 | 120.2° | 120.0° |
| C2 | C1 | C | H13 | 120.2° | 119.9° |
| C2 | C1 | H12 | H13 | 119.5° | 120.0° |
| C1 | C2 | H14 | H15 | 116.7° | 120.0° |
| C1 | C2 | C3 | H16 | 58.6° | 60.0° |
| C1 | C2 | C3 | H17 | 176.7° | 60.0° |
| C17 | C | C1 | H12 | 167.2° | 25.0° |
| C17 | C | C1 | H13 | 73.2° | 145.0° |
| C1 | C | C17 | H7 | 5.5° | 0.1° |
| C | C1 | H12 | H13 | 119.5° | 120.0° |
| C | C1 | C2 | H14 | 170.9° | 60.0° |
| C | C1 | C2 | H15 | 53.0° | 60.0° |
| O2 | C14 | C13 | H26 | 74.5° | 120.0° |
| O2 | C14 | C13 | H27 | 166.4° | 120.0° |
| O2 | C14 | O3 | H28 | 0.0° | 0.0° |
| O3 | C14 | C13 | H26 | 106.4° | 60.0° |
| O3 | C14 | C13 | H27 | 12.6° | 60.0° |
| H2 | C22 | C21 | H4 | 54.5° | 180.0° |
| H2 | C22 | C21 | H5 | 173.6° | 60.0° |
| H3 | C22 | C21 | H4 | 64.4° | 60.0° |
| H3 | C22 | C21 | H5 | 54.6° | 180.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H12 | C1 | C2 | H14 | 68.9° | 180.0° |
| H12 | C1 | C2 | H15 | 173.2° | 60.0° |
| H13 | C1 | C2 | H14 | 50.7° | 59.9° |
| H13 | C1 | C2 | H15 | 67.2° | 179.9° |
| H14 | C2 | C3 | H16 | 62.4° | NaN° |
| H14 | C2 | C3 | H17 | 55.7° | 60.0° |
| H15 | C2 | C3 | H16 | 179.7° | 60.0° |
| H15 | C2 | C3 | H17 | 62.2° | 180.0° |
| H19 | C7 | H20 | H21 | 120.0° | 120.0° |
| H24 | C12 | C13 | H26 | 59.7° | 180.0° |
| H24 | C12 | C13 | H27 | 178.7° | 60.0° |
| H25 | C12 | C13 | H26 | 59.4° | 60.0° |
| H25 | C12 | C13 | H27 | 59.7° | 179.9° |
