DS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | O62 | sing | 1.36Å | 1.39Å | |
| O1 | C67 | doub | 1.21Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C34 | sing | 1.51Å | 1.53Å | |
| O2 | C67 | sing | 1.34Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.57Å | |
| C10 | C13 | sing | 1.53Å | 1.61Å | |
| C11 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C20 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C38 | sing | 1.51Å | 1.55Å | |
| C28 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | O42 | sing | 1.36Å | 1.37Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| O42 | C43 | sing | 1.43Å | 1.44Å | |
| C43 | C44 | sing | 1.53Å | 1.50Å | |
| C44 | O47 | sing | 1.43Å | 1.34Å | |
| C44 | C48 | sing | 1.53Å | 1.58Å | |
| C48 | C50 | sing | 1.53Å | 1.55Å | |
| C48 | C54 | sing | 1.53Å | 1.54Å | |
| C48 | C58 | sing | 1.53Å | 1.54Å | |
| O62 | C63 | sing | 1.43Å | 1.45Å | |
| C63 | C64 | sing | 1.53Å | 1.57Å | |
| C64 | C65 | sing | 1.53Å | 1.51Å | |
| C65 | C66 | sing | 1.53Å | 1.54Å | |
| C66 | C67 | sing | 1.51Å | 1.52Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| O47 | HO47 | sing | 0.97Å | 0.95Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C50 | H50B | sing | 1.09Å | 1.10Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C54 | H54B | sing | 1.09Å | 1.10Å | |
| C58 | H58 | sing | 1.09Å | 1.10Å | |
| C58 | H58A | sing | 1.09Å | 1.10Å | |
| C58 | H58B | sing | 1.09Å | 1.10Å | |
| C63 | H63 | sing | 1.09Å | 1.10Å | |
| C63 | H63A | sing | 1.09Å | 1.10Å | |
| C64 | H64 | sing | 1.09Å | 1.10Å | |
| C64 | H64A | sing | 1.09Å | 1.10Å | |
| C65 | H65 | sing | 1.09Å | 1.10Å | |
| C65 | H65A | sing | 1.09Å | 1.10Å | |
| C66 | H66 | sing | 1.09Å | 1.10Å | |
| C66 | H66A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 119.9° |
| C2 | C1 | O62 | 128.3° | 120.1° |
| C1 | C2 | C3 | 118.5° | 119.9° |
| C1 | C2 | C34 | 117.3° | 120.0° |
| C6 | C1 | O62 | 111.2° | 120.1° |
| C1 | C6 | C5 | 121.9° | 120.0° |
| C1 | C6 | H6 | 119.0° | 120.0° |
| C1 | O62 | C63 | 130.7° | 117.0° |
| O1 | C67 | O2 | 124.7° | 120.0° |
| O1 | C67 | C66 | 108.0° | 120.0° |
| C3 | C2 | C34 | 123.9° | 120.1° |
| C2 | C3 | C4 | 122.4° | 120.1° |
| C2 | C3 | H3 | 118.8° | 119.9° |
| C2 | C34 | H34 | 109.5° | 109.5° |
| C2 | C34 | H34A | 109.4° | 109.4° |
| C2 | C34 | H34B | 109.4° | 109.5° |
| O2 | C67 | C66 | 127.3° | 120.0° |
| C67 | O2 | HO2 | 109.5° | 117.0° |
| C3 | C4 | C5 | 116.8° | 120.1° |
| C3 | C4 | C10 | 118.7° | 119.9° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C5 | C4 | C10 | 124.3° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C10 | C11 | 114.4° | 109.5° |
| C4 | C10 | C12 | 115.1° | 109.5° |
| C4 | C10 | C13 | 104.8° | 109.4° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| C11 | C10 | C12 | 104.3° | 109.5° |
| C11 | C10 | C13 | 115.1° | 109.5° |
| C10 | C11 | C26 | 119.9° | 120.0° |
| C10 | C11 | C30 | 120.8° | 119.9° |
| C12 | C10 | C13 | 102.8° | 109.5° |
| C10 | C12 | C20 | 119.6° | 109.5° |
| C10 | C12 | H12 | 106.2° | 109.5° |
| C10 | C12 | H12A | 106.2° | 109.5° |
| C10 | C13 | C14 | 117.1° | 109.5° |
| C10 | C13 | H13 | 107.0° | 109.4° |
| C10 | C13 | H13A | 107.0° | 109.5° |
| C26 | C11 | C30 | 119.3° | 120.1° |
| C11 | C26 | C27 | 122.7° | 120.0° |
| C11 | C26 | H26 | 118.6° | 119.9° |
| C11 | C30 | C29 | 119.4° | 120.0° |
| C11 | C30 | H30 | 120.3° | 119.9° |
| C20 | C12 | H12 | 106.2° | 109.5° |
| C20 | C12 | H12A | 106.2° | 109.5° |
| C12 | C20 | H20 | 109.5° | 109.5° |
| C12 | C20 | H20A | 109.4° | 109.4° |
| C12 | C20 | H20B | 109.5° | 109.4° |
| C14 | C13 | H13 | 107.0° | 109.5° |
| C14 | C13 | H13A | 107.0° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C26 | C27 | C28 | 115.9° | 120.0° |
| C26 | C27 | C38 | 122.8° | 120.0° |
| C27 | C26 | H26 | 118.7° | 120.0° |
| C28 | C27 | C38 | 121.3° | 120.1° |
| C27 | C28 | C29 | 123.0° | 119.9° |
| C27 | C28 | O42 | 114.0° | 120.0° |
| C27 | C38 | H38 | 109.5° | 109.5° |
| C27 | C38 | H38A | 109.5° | 109.4° |
| C27 | C38 | H38B | 109.5° | 109.5° |
| C29 | C28 | O42 | 122.9° | 120.1° |
| C28 | C29 | C30 | 119.6° | 120.0° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C28 | O42 | C43 | 114.6° | 117.0° |
| C30 | C29 | H29 | 120.2° | 120.0° |
| C29 | C30 | H30 | 120.3° | 120.0° |
| O42 | C43 | C44 | 108.1° | 109.5° |
| O42 | C43 | H43 | 110.0° | 109.4° |
| O42 | C43 | H43A | 110.0° | 109.5° |
| C43 | C44 | O47 | 110.4° | 109.4° |
| C43 | C44 | C48 | 111.5° | 109.4° |
| C44 | C43 | H43 | 109.9° | 109.4° |
| C44 | C43 | H43A | 109.9° | 109.5° |
| C43 | C44 | H44 | 107.5° | 109.5° |
| O47 | C44 | C48 | 109.7° | 109.5° |
| O47 | C44 | H44 | 109.4° | 109.4° |
| C44 | O47 | HO47 | 109.5° | 114.0° |
| C44 | C48 | C50 | 103.0° | 109.5° |
| C44 | C48 | C54 | 112.2° | 109.4° |
| C44 | C48 | C58 | 113.3° | 109.5° |
| C48 | C44 | H44 | 108.2° | 109.5° |
| C50 | C48 | C54 | 113.3° | 109.5° |
| C50 | C48 | C58 | 102.5° | 109.5° |
| C48 | C50 | H50 | 109.5° | 109.5° |
| C48 | C50 | H50A | 109.5° | 109.5° |
| C48 | C50 | H50B | 109.4° | 109.5° |
| C54 | C48 | C58 | 111.9° | 109.4° |
| C48 | C54 | H54 | 109.5° | 109.5° |
| C48 | C54 | H54A | 109.5° | 109.5° |
| C48 | C54 | H54B | 109.4° | 109.4° |
| C48 | C58 | H58 | 109.5° | 109.5° |
| C48 | C58 | H58A | 109.5° | 109.4° |
| C48 | C58 | H58B | 109.5° | 109.5° |
| O62 | C63 | C64 | 100.0° | 109.4° |
| O62 | C63 | H63 | 112.7° | 109.5° |
| O62 | C63 | H63A | 112.8° | 109.5° |
| C63 | C64 | C65 | 121.6° | 109.5° |
| C64 | C63 | H63 | 112.8° | 109.5° |
| C64 | C63 | H63A | 112.8° | 109.5° |
| C63 | C64 | H64 | 105.6° | 109.5° |
| C63 | C64 | H64A | 105.6° | 109.5° |
| C64 | C65 | C66 | 114.6° | 109.5° |
| C65 | C64 | H64 | 105.6° | 109.4° |
| C65 | C64 | H64A | 105.6° | 109.5° |
| C64 | C65 | H65 | 107.8° | 109.4° |
| C64 | C65 | H65A | 107.8° | 109.5° |
| C65 | C66 | C67 | 115.9° | 109.5° |
| C66 | C65 | H65 | 107.8° | 109.5° |
| C66 | C65 | H65A | 107.8° | 109.5° |
| C65 | C66 | H66 | 107.4° | 109.5° |
| C65 | C66 | H66A | 107.4° | 109.5° |
| C67 | C66 | H66 | 107.3° | 109.5° |
| C67 | C66 | H66A | 107.4° | 109.4° |
| H12 | C12 | H12A | 112.5° | 109.4° |
| H13 | C13 | H13A | 111.9° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.4° | 109.6° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H34 | C34 | H34A | 109.4° | 109.4° |
| H34 | C34 | H34B | 109.5° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.4° |
| H38 | C38 | H38A | 109.5° | 109.5° |
| H38 | C38 | H38B | 109.4° | 109.5° |
| H38A | C38 | H38B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.0° | 109.5° |
| H50 | C50 | H50A | 109.5° | 109.4° |
| H50 | C50 | H50B | 109.5° | 109.5° |
| H50A | C50 | H50B | 109.5° | 109.5° |
| H54 | C54 | H54A | 109.4° | 109.5° |
| H54 | C54 | H54B | 109.5° | 109.5° |
| H54A | C54 | H54B | 109.5° | 109.4° |
| H58 | C58 | H58A | 109.5° | 109.5° |
| H58 | C58 | H58B | 109.4° | 109.5° |
| H58A | C58 | H58B | 109.5° | 109.5° |
| H63 | C63 | H63A | 106.0° | 109.5° |
| H64 | C64 | H64A | 113.0° | 109.5° |
| H65 | C65 | H65A | 111.1° | 109.5° |
| H66 | C66 | H66A | 111.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O62 | 178.4° | 179.8° |
| C1 | C2 | C3 | C34 | 173.2° | 180.0° |
| C1 | C2 | C3 | C4 | 4.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | O62 | C63 | 133.4° | 180.0° |
| C1 | C2 | C3 | H3 | 175.5° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C34 | H34 | 87.1° | 90.0° |
| C1 | C2 | C34 | H34A | 152.9° | 150.0° |
| C1 | C2 | C34 | H34B | 32.9° | 30.1° |
| C6 | C1 | C2 | C3 | 2.8° | 0.1° |
| C6 | C1 | C2 | C34 | 176.4° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O62 | C63 | 44.9° | 0.2° |
| C1 | C6 | C5 | H5 | 178.3° | 180.0° |
| O62 | C1 | C2 | C3 | 179.1° | 179.7° |
| O62 | C1 | C2 | C34 | 5.5° | 0.2° |
| O62 | C1 | C6 | C5 | 178.2° | 179.8° |
| C1 | O62 | C63 | C64 | 169.2° | 180.0° |
| O62 | C1 | C6 | H6 | 1.8° | 0.2° |
| C1 | O62 | C63 | H63 | 49.1° | 60.0° |
| C1 | O62 | C63 | H63A | 70.8° | 60.0° |
| O1 | C67 | O2 | C66 | 178.3° | 179.9° |
| O1 | C67 | C66 | C65 | 139.6° | 0.1° |
| O1 | C67 | O2 | HO2 | 0.0° | 0.1° |
| O1 | C67 | C66 | H66 | 100.4° | 120.0° |
| O1 | C67 | C66 | H66A | 19.6° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 0.0° |
| C2 | C3 | C4 | C10 | 171.7° | 180.0° |
| C3 | C2 | C34 | H34 | 86.2° | 89.9° |
| C3 | C2 | C34 | H34A | 33.8° | 30.0° |
| C3 | C2 | C34 | H34B | 153.8° | 150.0° |
| C34 | C2 | C3 | C4 | 177.7° | 180.0° |
| C34 | C2 | C3 | H3 | 2.3° | 0.0° |
| C2 | C34 | H34 | H34A | 120.0° | 120.0° |
| C2 | C34 | H34 | H34B | 120.0° | 120.1° |
| C2 | C34 | H34A | H34B | 120.0° | 120.0° |
| O2 | C67 | C66 | C65 | 39.0° | 180.0° |
| O2 | C67 | C66 | H66 | 81.1° | 60.0° |
| O2 | C67 | C66 | H66A | 158.9° | 60.1° |
| C3 | C4 | C5 | C10 | 174.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C10 | C11 | 142.5° | 7.8° |
| C3 | C4 | C10 | C12 | 21.7° | 127.9° |
| C3 | C4 | C10 | C13 | 90.6° | 112.2° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C10 | C11 | 43.2° | 172.1° |
| C5 | C4 | C10 | C12 | 164.1° | 52.1° |
| C5 | C4 | C10 | C13 | 83.7° | 67.8° |
| C5 | C4 | C3 | H3 | 177.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C10 | C4 | C5 | C6 | 174.5° | 179.9° |
| C4 | C10 | C11 | C12 | 126.6° | 120.0° |
| C4 | C10 | C11 | C13 | 121.5° | 120.0° |
| C4 | C10 | C12 | C13 | 113.4° | 119.9° |
| C4 | C10 | C11 | C26 | 145.6° | 55.4° |
| C4 | C10 | C11 | C30 | 35.9° | 124.9° |
| C4 | C10 | C12 | C20 | 63.0° | 54.5° |
| C4 | C10 | C13 | C14 | 65.4° | 53.6° |
| C10 | C4 | C3 | H3 | 8.3° | 0.1° |
| C10 | C4 | C5 | H5 | 5.5° | 0.0° |
| C4 | C10 | C12 | H12 | 176.9° | 65.5° |
| C4 | C10 | C12 | H12A | 57.0° | 174.5° |
| C4 | C10 | C13 | H13 | 54.5° | 173.6° |
| C4 | C10 | C13 | H13A | 174.6° | 66.4° |
| C11 | C10 | C12 | C13 | 120.5° | 120.0° |
| C10 | C11 | C26 | C30 | 178.6° | 179.7° |
| C11 | C10 | C12 | C20 | 63.1° | 65.5° |
| C11 | C10 | C13 | C14 | 61.1° | 66.4° |
| C10 | C11 | C26 | C27 | 177.7° | 180.0° |
| C10 | C11 | C30 | C29 | 175.9° | 179.7° |
| C11 | C10 | C12 | H12 | 56.9° | 174.5° |
| C11 | C10 | C12 | H12A | 176.9° | 54.5° |
| C11 | C10 | C13 | H13 | 178.9° | 53.6° |
| C11 | C10 | C13 | H13A | 58.9° | 173.6° |
| C10 | C11 | C26 | H26 | 2.3° | 0.0° |
| C10 | C11 | C30 | H30 | 4.1° | 0.0° |
| C12 | C10 | C11 | C26 | 87.8° | 64.6° |
| C12 | C10 | C11 | C30 | 90.7° | 115.1° |
| C10 | C12 | C20 | H12 | 120.0° | 120.0° |
| C10 | C12 | C20 | H12A | 120.0° | 120.0° |
| C12 | C10 | C13 | C14 | 173.9° | 173.6° |
| C10 | C12 | H12 | H12A | 115.8° | 120.0° |
| C12 | C10 | C13 | H13 | 66.2° | 66.4° |
| C12 | C10 | C13 | H13A | 53.9° | 53.5° |
| C10 | C12 | C20 | H20 | 180.0° | 65.9° |
| C10 | C12 | C20 | H20A | 60.0° | 54.1° |
| C10 | C12 | C20 | H20B | 60.0° | 174.0° |
| C13 | C10 | C11 | C26 | 24.1° | 175.4° |
| C13 | C10 | C11 | C30 | 157.4° | 4.9° |
| C13 | C10 | C12 | C20 | 176.4° | 174.5° |
| C10 | C13 | C14 | H13 | 120.0° | 119.9° |
| C10 | C13 | C14 | H13A | 120.0° | 120.1° |
| C13 | C10 | C12 | H12 | 63.6° | 54.4° |
| C13 | C10 | C12 | H12A | 56.4° | 65.5° |
| C10 | C13 | H13 | H13A | 116.8° | 120.0° |
| C10 | C13 | C14 | H14 | 180.0° | 55.5° |
| C10 | C13 | C14 | H14A | 60.0° | 64.5° |
| C10 | C13 | C14 | H14B | 60.0° | 175.5° |
| C11 | C26 | C27 | H26 | 180.0° | 180.0° |
| C11 | C26 | C27 | C28 | 0.8° | 0.0° |
| C11 | C26 | C27 | C38 | 179.0° | 180.0° |
| C26 | C11 | C30 | C29 | 2.6° | 0.6° |
| C26 | C11 | C30 | H30 | 177.3° | 179.7° |
| C30 | C11 | C26 | C27 | 0.9° | 0.3° |
| C11 | C30 | C29 | C28 | 2.7° | 0.6° |
| C11 | C30 | C29 | H30 | 180.0° | 179.7° |
| C30 | C11 | C26 | H26 | 179.2° | 179.7° |
| C11 | C30 | C29 | H29 | 177.3° | 179.7° |
| C20 | C12 | H12 | H12A | 115.8° | 120.0° |
| C12 | C20 | H20 | H20A | 120.0° | 119.9° |
| C12 | C20 | H20 | H20B | 120.0° | 120.0° |
| C12 | C20 | H20A | H20B | 120.0° | 119.9° |
| C14 | C13 | H13 | H13A | 116.9° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C26 | C27 | C28 | C38 | 179.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.8° | 0.0° |
| C26 | C27 | C28 | O42 | 178.9° | 180.0° |
| C26 | C27 | C38 | H38 | 90.1° | 90.0° |
| C26 | C27 | C38 | H38A | 149.9° | 150.0° |
| C26 | C27 | C38 | H38B | 29.9° | 30.0° |
| C27 | C28 | C29 | O42 | 178.0° | 179.9° |
| C27 | C28 | C29 | C30 | 1.0° | 0.3° |
| C27 | C28 | O42 | C43 | 137.4° | 180.0° |
| C28 | C27 | C26 | H26 | 179.2° | 180.0° |
| C27 | C28 | C29 | H29 | 179.0° | 180.0° |
| C28 | C27 | C38 | H38 | 90.1° | 90.0° |
| C28 | C27 | C38 | H38A | 30.0° | 30.0° |
| C28 | C27 | C38 | H38B | 149.9° | 149.9° |
| C38 | C27 | C28 | C29 | 179.1° | 179.9° |
| C38 | C27 | C28 | O42 | 1.0° | 0.0° |
| C38 | C27 | C26 | H26 | 1.0° | 0.0° |
| C27 | C38 | H38 | H38A | 120.0° | 120.0° |
| C27 | C38 | H38 | H38B | 120.0° | 120.0° |
| C27 | C38 | H38A | H38B | 120.0° | 120.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C29 | C28 | O42 | C43 | 40.7° | 0.0° |
| C28 | C29 | C30 | H30 | 177.3° | 179.7° |
| O42 | C28 | C29 | C30 | 177.0° | 179.7° |
| C28 | O42 | C43 | C44 | 179.9° | 180.0° |
| O42 | C28 | C29 | H29 | 3.0° | 0.0° |
| C28 | O42 | C43 | H43 | 60.0° | 60.1° |
| C28 | O42 | C43 | H43A | 60.1° | 60.0° |
| O42 | C43 | C44 | H43 | 120.0° | 119.9° |
| O42 | C43 | C44 | H43A | 120.0° | 120.0° |
| O42 | C43 | C44 | O47 | 57.0° | 65.0° |
| O42 | C43 | C44 | C48 | 179.2° | 175.0° |
| O42 | C43 | H43 | H43A | 120.6° | 120.0° |
| O42 | C43 | C44 | H44 | 62.3° | 54.9° |
| C43 | C44 | O47 | C48 | 123.3° | 120.0° |
| C43 | C44 | O47 | H44 | 118.1° | 120.0° |
| C43 | C44 | C48 | H44 | 118.1° | 120.0° |
| C43 | C44 | C48 | C50 | 163.2° | 60.0° |
| C43 | C44 | C48 | C54 | 74.7° | 180.0° |
| C43 | C44 | C48 | C58 | 53.2° | 60.0° |
| C44 | C43 | H43 | H43A | 120.5° | 120.0° |
| C43 | C44 | O47 | HO47 | 180.0° | 60.0° |
| O47 | C44 | C48 | H44 | 119.3° | 120.0° |
| O47 | C44 | C48 | C50 | 74.2° | 60.0° |
| O47 | C44 | C48 | C54 | 47.9° | 60.0° |
| O47 | C44 | C48 | C58 | 175.8° | 180.0° |
| O47 | C44 | C43 | H43 | 177.0° | 175.1° |
| O47 | C44 | C43 | H43A | 63.0° | 55.0° |
| C44 | C48 | C50 | C54 | 121.4° | 120.0° |
| C44 | C48 | C50 | C58 | 117.9° | 120.0° |
| C44 | C48 | C54 | C58 | 128.6° | 120.0° |
| C48 | C44 | C43 | H43 | 60.8° | 55.1° |
| C48 | C44 | C43 | H43A | 59.2° | 65.0° |
| C48 | C44 | O47 | HO47 | 56.7° | 60.0° |
| C44 | C48 | C50 | H50 | 180.0° | 60.0° |
| C44 | C48 | C50 | H50A | 60.0° | 179.9° |
| C44 | C48 | C50 | H50B | 60.0° | 60.0° |
| C44 | C48 | C54 | H54 | 180.0° | 60.0° |
| C44 | C48 | C54 | H54A | 60.0° | 180.0° |
| C44 | C48 | C54 | H54B | 60.0° | 60.0° |
| C44 | C48 | C58 | H58 | 180.0° | 60.0° |
| C44 | C48 | C58 | H58A | 60.0° | 180.0° |
| C44 | C48 | C58 | H58B | 60.0° | 60.0° |
| C50 | C48 | C54 | C58 | 115.2° | 120.0° |
| C50 | C48 | C44 | H44 | 45.1° | 180.0° |
| C48 | C50 | H50 | H50A | 120.0° | 120.0° |
| C48 | C50 | H50 | H50B | 120.0° | 120.0° |
| C48 | C50 | H50A | H50B | 120.0° | 120.0° |
| C50 | C48 | C54 | H54 | 63.9° | 180.0° |
| C50 | C48 | C54 | H54A | 176.1° | 59.9° |
| C50 | C48 | C54 | H54B | 56.1° | 60.0° |
| C50 | C48 | C58 | H58 | 69.7° | 60.0° |
| C50 | C48 | C58 | H58A | 50.3° | 60.0° |
| C50 | C48 | C58 | H58B | 170.3° | 180.0° |
| C54 | C48 | C44 | H44 | 167.2° | 60.0° |
| C54 | C48 | C50 | H50 | 58.6° | 60.0° |
| C54 | C48 | C50 | H50A | 61.4° | 60.0° |
| C54 | C48 | C50 | H50B | 178.6° | 180.0° |
| C48 | C54 | H54 | H54A | 120.0° | 120.0° |
| C48 | C54 | H54 | H54B | 120.0° | 120.0° |
| C48 | C54 | H54A | H54B | 120.0° | 119.9° |
| C54 | C48 | C58 | H58 | 52.0° | 180.0° |
| C54 | C48 | C58 | H58A | 172.0° | 60.0° |
| C54 | C48 | C58 | H58B | 68.0° | 60.0° |
| C58 | C48 | C44 | H44 | 64.9° | 60.0° |
| C58 | C48 | C50 | H50 | 62.1° | 180.0° |
| C58 | C48 | C50 | H50A | 177.9° | 60.0° |
| C58 | C48 | C50 | H50B | 57.9° | 60.0° |
| C58 | C48 | C54 | H54 | 51.4° | 60.0° |
| C58 | C48 | C54 | H54A | 68.6° | 60.1° |
| C58 | C48 | C54 | H54B | 171.4° | 180.0° |
| C48 | C58 | H58 | H58A | 120.0° | 120.0° |
| C48 | C58 | H58 | H58B | 120.0° | 120.0° |
| C48 | C58 | H58A | H58B | 120.0° | 120.0° |
| O62 | C63 | C64 | H63 | 120.0° | 120.0° |
| O62 | C63 | C64 | H63A | 120.0° | 120.0° |
| O62 | C63 | C64 | C65 | 73.4° | 180.0° |
| O62 | C63 | H63 | H63A | 123.8° | 120.0° |
| O62 | C63 | C64 | H64 | 46.6° | 60.0° |
| O62 | C63 | C64 | H64A | 166.6° | 60.0° |
| C63 | C64 | C65 | H64 | 120.0° | 120.0° |
| C63 | C64 | C65 | H64A | 120.0° | 120.0° |
| C63 | C64 | C65 | C66 | 112.8° | 180.0° |
| C64 | C63 | H63 | H63A | 123.8° | 120.0° |
| C63 | C64 | H64 | H64A | 115.0° | 120.0° |
| C63 | C64 | C65 | H65 | 7.2° | 60.0° |
| C63 | C64 | C65 | H65A | 127.2° | 60.0° |
| C64 | C65 | C66 | H65 | 120.0° | 120.0° |
| C64 | C65 | C66 | H65A | 120.0° | 120.0° |
| C64 | C65 | C66 | C67 | 23.1° | 180.0° |
| C65 | C64 | C63 | H63 | 166.6° | 60.0° |
| C65 | C64 | C63 | H63A | 46.6° | 60.0° |
| C65 | C64 | H64 | H64A | 115.0° | 120.0° |
| C64 | C65 | H65 | H65A | 117.9° | 120.0° |
| C64 | C65 | C66 | H66 | 143.1° | 60.0° |
| C64 | C65 | C66 | H66A | 96.9° | 60.0° |
| C65 | C66 | C67 | H66 | 120.0° | 120.0° |
| C65 | C66 | C67 | H66A | 120.0° | 119.9° |
| C66 | C65 | C64 | H64 | 127.2° | 60.0° |
| C66 | C65 | C64 | H64A | 7.2° | 60.0° |
| C66 | C65 | H65 | H65A | 117.9° | 120.0° |
| C65 | C66 | H66 | H66A | 117.4° | 120.0° |
| C66 | C67 | O2 | HO2 | 178.3° | 180.0° |
| C67 | C66 | C65 | H65 | 96.9° | 60.0° |
| C67 | C66 | C65 | H65A | 143.1° | 60.0° |
| C67 | C66 | H66 | H66A | 117.3° | 120.0° |
| H5 | C5 | C6 | H6 | 1.7° | 0.0° |
| H12 | C12 | C20 | H20 | 60.0° | 174.1° |
| H12 | C12 | C20 | H20A | 180.0° | 65.9° |
| H12 | C12 | C20 | H20B | 60.0° | 54.0° |
| H12A | C12 | C20 | H20 | 60.0° | 54.1° |
| H12A | C12 | C20 | H20A | 60.0° | 174.1° |
| H12A | C12 | C20 | H20B | 180.0° | 66.0° |
| H13 | C13 | C14 | H14 | 60.0° | 175.5° |
| H13 | C13 | C14 | H14A | 180.0° | 55.5° |
| H13 | C13 | C14 | H14B | 60.0° | 64.5° |
| H13A | C13 | C14 | H14 | 60.1° | 64.6° |
| H13A | C13 | C14 | H14A | 60.0° | 175.5° |
| H13A | C13 | C14 | H14B | 180.0° | 55.5° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.1° |
| H29 | C29 | C30 | H30 | 2.7° | 0.0° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H38 | C38 | H38A | H38B | 120.0° | 120.0° |
| H43 | C43 | C44 | H44 | 57.7° | 65.0° |
| H43A | C43 | C44 | H44 | 177.7° | 175.0° |
| H44 | C44 | O47 | HO47 | 61.9° | 180.0° |
| H50 | C50 | H50A | H50B | 120.0° | 120.0° |
| H54 | C54 | H54A | H54B | 120.0° | 120.0° |
| H58 | C58 | H58A | H58B | 120.0° | 120.0° |
| H63 | C63 | C64 | H64 | 73.4° | 180.0° |
| H63 | C63 | C64 | H64A | 46.6° | 60.0° |
| H63A | C63 | C64 | H64 | 166.6° | 59.9° |
| H63A | C63 | C64 | H64A | 73.4° | 179.9° |
| H64 | C64 | C65 | H65 | 112.8° | 180.0° |
| H64 | C64 | C65 | H65A | 7.1° | 60.0° |
| H64A | C64 | C65 | H65 | 127.2° | 60.0° |
| H64A | C64 | C65 | H65A | 112.8° | NaN° |
| H65 | C65 | C66 | H66 | 23.1° | 180.0° |
| H65 | C65 | C66 | H66A | 143.1° | 59.9° |
| H65A | C65 | C66 | H66 | 96.9° | 60.0° |
| H65A | C65 | C66 | H66A | 23.1° | 179.9° |
