031
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | O39 | sing | 1.43Å | 1.42Å | |
| C2 | O39 | sing | 1.36Å | 1.36Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| S8 | C5 | sing | 1.76Å | 1.75Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O10 | S8 | doub | 1.42Å | 1.49Å | |
| N11 | S8 | sing | 1.66Å | 1.62Å | |
| S8 | O9 | doub | 1.42Å | 1.50Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C16 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N15 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C47 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C45 | N15 | sing | 1.34Å | 1.31Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| O46 | C45 | doub | 1.21Å | 1.22Å | |
| C45 | C47 | sing | 1.52Å | 1.52Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | O18 | sing | 1.43Å | 1.41Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| N20 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C32 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | N20 | sing | 1.35Å | 1.32Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| O23 | C21 | sing | 1.35Å | 1.36Å | |
| C25 | O23 | sing | 1.45Å | 1.43Å | |
| C25 | C24 | sing | 1.55Å | 1.53Å | |
| C24 | C31 | sing | 1.55Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.54Å | 1.54Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.54Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | C31 | sing | 1.55Å | 1.52Å | |
| C27 | O28 | sing | 1.44Å | 1.43Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| O28 | C29 | sing | 1.44Å | 1.43Å | |
| C30 | C29 | sing | 1.55Å | 1.53Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | C30 | sing | 1.54Å | 1.53Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | C38 | sing | 1.51Å | 1.53Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C38 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | O39 | C2 | 109.2° | 117.0° |
| O39 | C40 | H40 | 109.5° | 109.4° |
| O39 | C40 | H40A | 109.5° | 109.5° |
| O39 | C40 | H40B | 109.4° | 109.5° |
| O39 | C2 | C3 | 122.0° | 120.0° |
| O39 | C2 | C7 | 118.3° | 120.1° |
| H40 | C40 | H40A | 109.4° | 109.4° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| C3 | C2 | C7 | 119.3° | 119.9° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | C7 | C6 | 118.1° | 120.0° |
| C2 | C7 | H7 | 121.0° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | S8 | 123.6° | 120.0° |
| C4 | C5 | C6 | 117.4° | 120.1° |
| S8 | C5 | C6 | 119.0° | 119.9° |
| C5 | S8 | O10 | 108.4° | 106.4° |
| C5 | S8 | N11 | 111.7° | 107.2° |
| C5 | S8 | O9 | 109.5° | 106.4° |
| C5 | C6 | C7 | 124.0° | 120.0° |
| C5 | C6 | H6 | 118.0° | 120.0° |
| C7 | C6 | H6 | 118.0° | 120.0° |
| C6 | C7 | H7 | 121.0° | 120.1° |
| O10 | S8 | N11 | 110.1° | 106.4° |
| O10 | S8 | O9 | 109.5° | 123.1° |
| N11 | S8 | O9 | 107.6° | 106.4° |
| S8 | N11 | C12 | 114.7° | 120.0° |
| S8 | N11 | C16 | 113.7° | 120.0° |
| C12 | N11 | C16 | 114.8° | 120.0° |
| N11 | C12 | C13 | 110.7° | 109.5° |
| N11 | C12 | H12 | 109.0° | 109.5° |
| N11 | C12 | H12A | 108.8° | 109.4° |
| N11 | C16 | C17 | 109.3° | 109.5° |
| N11 | C16 | H16 | 109.5° | 109.5° |
| N11 | C16 | H16A | 109.5° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 108.8° | 109.4° |
| C12 | C13 | N15 | 111.3° | 110.3° |
| C12 | C13 | C14 | 112.6° | 110.3° |
| C12 | C13 | H13 | 104.5° | 110.2° |
| H12 | C12 | H12A | 110.5° | 109.5° |
| N15 | C13 | C14 | 104.1° | 105.6° |
| N15 | C13 | H13 | 113.0° | 110.2° |
| C13 | N15 | C45 | 109.6° | 111.2° |
| C13 | N15 | HN15 | 125.2° | 124.4° |
| C14 | C13 | H13 | 111.6° | 110.2° |
| C13 | C14 | C47 | 103.4° | 101.8° |
| C13 | C14 | H14 | 111.5° | 111.0° |
| C13 | C14 | H14A | 112.8° | 110.9° |
| C47 | C14 | H14 | 111.5° | 111.0° |
| C47 | C14 | H14A | 112.8° | 111.0° |
| C14 | C47 | C45 | 103.2° | 104.2° |
| C14 | C47 | H47 | 111.6° | 110.5° |
| C14 | C47 | H47A | 113.0° | 110.5° |
| H14 | C14 | H14A | 104.9° | 110.8° |
| C45 | N15 | HN15 | 125.2° | 124.4° |
| N15 | C45 | O46 | 123.4° | 124.9° |
| N15 | C45 | C47 | 111.6° | 110.1° |
| O46 | C45 | C47 | 125.0° | 125.0° |
| C45 | C47 | H47 | 111.6° | 110.5° |
| C45 | C47 | H47A | 112.9° | 110.5° |
| H47 | C47 | H47A | 104.8° | 110.5° |
| C17 | C16 | H16 | 109.5° | 109.5° |
| C17 | C16 | H16A | 109.6° | 109.4° |
| C16 | C17 | C19 | 115.0° | 109.5° |
| C16 | C17 | O18 | 117.1° | 109.5° |
| C16 | C17 | H17 | 100.0° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.4° |
| C19 | C17 | O18 | 112.0° | 109.5° |
| C19 | C17 | H17 | 106.8° | 109.5° |
| C17 | C19 | N20 | 108.2° | 109.4° |
| C17 | C19 | C32 | 110.4° | 109.5° |
| C17 | C19 | H19 | 109.8° | 109.5° |
| O18 | C17 | H17 | 103.9° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| N20 | C19 | C32 | 109.9° | 109.5° |
| N20 | C19 | H19 | 110.3° | 109.5° |
| C19 | N20 | C21 | 128.7° | 120.0° |
| C19 | N20 | HN20 | 115.6° | 120.0° |
| C32 | C19 | H19 | 108.1° | 109.5° |
| C19 | C32 | C38 | 109.6° | 109.5° |
| C19 | C32 | H32 | 109.4° | 109.5° |
| C19 | C32 | H32A | 109.4° | 109.5° |
| C21 | N20 | HN20 | 115.7° | 119.9° |
| N20 | C21 | O22 | 123.8° | 119.9° |
| N20 | C21 | O23 | 115.7° | 120.1° |
| O22 | C21 | O23 | 120.6° | 120.0° |
| C21 | O23 | C25 | 113.2° | 117.0° |
| O23 | C25 | C24 | 111.3° | 110.5° |
| O23 | C25 | C26 | 107.4° | 110.5° |
| O23 | C25 | H25 | 108.0° | 110.4° |
| C25 | C24 | C31 | 107.0° | 103.0° |
| C25 | C24 | H24 | 110.3° | 110.7° |
| C25 | C24 | H24A | 110.9° | 110.9° |
| C24 | C25 | C26 | 103.9° | 104.2° |
| C24 | C25 | H25 | 111.2° | 110.5° |
| C31 | C24 | H24 | 110.3° | 110.7° |
| C31 | C24 | H24A | 110.9° | 110.7° |
| C24 | C31 | C27 | 106.9° | 104.1° |
| C24 | C31 | C30 | 112.0° | 108.8° |
| C24 | C31 | H31 | 107.9° | 112.7° |
| H24 | C24 | H24A | 107.5° | 110.6° |
| C26 | C25 | H25 | 115.0° | 110.6° |
| C25 | C26 | C27 | 103.8° | 106.8° |
| C25 | C26 | H26 | 111.4° | 110.0° |
| C25 | C26 | H26A | 112.6° | 110.0° |
| C27 | C26 | H26 | 111.4° | 110.0° |
| C27 | C26 | H26A | 112.6° | 110.0° |
| C26 | C27 | C31 | 104.5° | 106.4° |
| C26 | C27 | O28 | 111.4° | 108.7° |
| C26 | C27 | H27 | 110.4° | 111.8° |
| H26 | C26 | H26A | 105.2° | 110.0° |
| C31 | C27 | O28 | 106.1° | 104.8° |
| C31 | C27 | H27 | 115.4° | 112.0° |
| C27 | C31 | C30 | 104.0° | 104.2° |
| C27 | C31 | H31 | 115.5° | 112.9° |
| O28 | C27 | H27 | 108.9° | 112.7° |
| C27 | O28 | C29 | 105.4° | 105.7° |
| O28 | C29 | C30 | 105.4° | 104.8° |
| O28 | C29 | H29 | 110.9° | 110.4° |
| O28 | C29 | H29A | 111.7° | 110.4° |
| C30 | C29 | H29 | 110.8° | 110.4° |
| C30 | C29 | H29A | 111.8° | 110.4° |
| C29 | C30 | C31 | 104.3° | 104.1° |
| C29 | C30 | H30 | 111.3° | 110.5° |
| C29 | C30 | H30A | 112.3° | 110.5° |
| H29 | C29 | H29A | 106.3° | 110.3° |
| C31 | C30 | H30 | 111.2° | 110.5° |
| C31 | C30 | H30A | 112.4° | 110.6° |
| C30 | C31 | H31 | 110.6° | 113.3° |
| H30 | C30 | H30A | 105.5° | 110.5° |
| C38 | C32 | H32 | 109.4° | 109.5° |
| C38 | C32 | H32A | 109.4° | 109.4° |
| C32 | C38 | C33 | 119.5° | 120.0° |
| C32 | C38 | C37 | 119.1° | 119.9° |
| H32 | C32 | H32A | 109.6° | 109.5° |
| C38 | C33 | C34 | 120.0° | 120.0° |
| C38 | C33 | H33 | 120.0° | 120.0° |
| C33 | C38 | C37 | 121.4° | 120.0° |
| C34 | C33 | H33 | 120.0° | 120.0° |
| C33 | C34 | C35 | 118.8° | 120.0° |
| C33 | C34 | H34 | 120.7° | 120.0° |
| C35 | C34 | H34 | 120.6° | 120.0° |
| C34 | C35 | C36 | 120.9° | 120.0° |
| C34 | C35 | H35 | 119.5° | 120.0° |
| C36 | C35 | H35 | 119.5° | 120.0° |
| C35 | C36 | C37 | 120.6° | 120.0° |
| C35 | C36 | H36 | 119.7° | 119.9° |
| C37 | C36 | H36 | 119.7° | 120.0° |
| C36 | C37 | C38 | 118.0° | 119.9° |
| C36 | C37 | H37 | 121.0° | 120.0° |
| C38 | C37 | H37 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O39 | C40 | H40 | H40A | 120.0° | 120.0° |
| O39 | C40 | H40 | H40B | 120.0° | 120.0° |
| O39 | C40 | H40A | H40B | 120.0° | 120.1° |
| C40 | O39 | C2 | C3 | 20.7° | 0.3° |
| C40 | O39 | C2 | C7 | 166.8° | 180.0° |
| C2 | O39 | C40 | H40 | 151.3° | 60.0° |
| C2 | O39 | C40 | H40A | 31.3° | 60.0° |
| C2 | O39 | C40 | H40B | 88.7° | 179.9° |
| O39 | C2 | C3 | C7 | 172.5° | 179.7° |
| O39 | C2 | C3 | C4 | 174.4° | 180.0° |
| O39 | C2 | C3 | H3 | 5.5° | 0.1° |
| O39 | C2 | C7 | C6 | 176.7° | 179.7° |
| O39 | C2 | C7 | H7 | 3.2° | 0.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | C2 | C7 | C6 | 4.0° | 0.5° |
| C3 | C2 | C7 | H7 | 176.0° | 179.7° |
| C7 | C2 | C3 | C4 | 1.9° | 0.3° |
| C7 | C2 | C3 | H3 | 178.1° | 179.8° |
| C2 | C7 | C6 | C5 | 3.4° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 176.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | S8 | 177.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| H3 | C3 | C4 | C5 | 179.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.9° | 0.1° |
| C4 | C5 | S8 | C6 | 178.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.3° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C4 | C5 | S8 | O10 | 30.7° | 17.7° |
| C4 | C5 | S8 | N11 | 90.8° | 95.8° |
| C4 | C5 | S8 | O9 | 150.1° | 150.6° |
| H4 | C4 | C5 | S8 | 2.8° | 0.0° |
| H4 | C4 | C5 | C6 | 178.3° | 180.0° |
| S8 | C5 | C6 | C7 | 179.5° | 179.7° |
| S8 | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | S8 | O10 | N11 | 122.4° | 114.1° |
| C5 | S8 | O10 | O9 | 119.4° | 122.9° |
| C5 | S8 | N11 | O9 | 120.2° | 113.6° |
| C5 | S8 | N11 | C12 | 52.2° | 96.2° |
| C5 | S8 | N11 | C16 | 82.7° | 83.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 176.6° | 179.7° |
| C6 | C5 | S8 | O10 | 150.4° | 162.3° |
| C6 | C5 | S8 | N11 | 88.1° | 84.2° |
| C6 | C5 | S8 | O9 | 31.0° | 29.4° |
| H6 | C6 | C7 | H7 | 3.3° | 0.0° |
| O10 | S8 | N11 | O9 | 119.4° | 132.9° |
| O10 | S8 | N11 | C12 | 68.3° | 17.3° |
| O10 | S8 | N11 | C16 | 156.9° | 162.7° |
| S8 | N11 | C12 | C16 | 134.4° | 179.9° |
| S8 | N11 | C12 | C13 | 151.4° | 114.2° |
| S8 | N11 | C12 | H12 | 31.4° | 125.7° |
| S8 | N11 | C12 | H12A | 89.2° | 5.7° |
| S8 | N11 | C16 | C17 | 125.2° | 95.0° |
| S8 | N11 | C16 | H16 | 114.8° | 145.0° |
| S8 | N11 | C16 | H16A | 5.1° | 24.9° |
| O9 | S8 | N11 | C12 | 172.4° | 150.2° |
| O9 | S8 | N11 | C16 | 37.5° | 29.8° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 119.5° | 119.9° |
| N11 | C12 | H12 | H12A | 119.5° | 120.0° |
| N11 | C12 | C13 | N15 | 163.2° | 61.4° |
| N11 | C12 | C13 | C14 | 46.8° | 177.6° |
| N11 | C12 | C13 | H13 | 74.5° | 60.5° |
| C12 | N11 | C16 | C17 | 100.0° | 85.1° |
| C12 | N11 | C16 | H16 | 20.0° | 35.0° |
| C12 | N11 | C16 | H16A | 139.9° | 155.0° |
| C16 | N11 | C12 | C13 | 74.3° | 65.7° |
| C16 | N11 | C12 | H12 | 165.7° | 54.3° |
| C16 | N11 | C12 | H12A | 45.2° | 174.4° |
| N11 | C16 | C17 | H16 | 120.0° | 120.1° |
| N11 | C16 | C17 | H16A | 120.0° | 120.0° |
| N11 | C16 | H16 | H16A | 120.0° | 120.0° |
| N11 | C16 | C17 | C19 | 67.3° | 175.0° |
| N11 | C16 | C17 | O18 | 158.1° | 65.0° |
| N11 | C16 | C17 | H17 | 46.6° | 55.0° |
| C13 | C12 | H12 | H12A | 119.5° | 120.0° |
| C12 | C13 | N15 | C14 | 121.5° | 119.1° |
| C12 | C13 | N15 | H13 | 117.2° | 121.9° |
| C12 | C13 | C14 | H13 | 117.2° | 121.9° |
| C12 | C13 | C14 | C47 | 93.7° | 93.6° |
| C12 | C13 | C14 | H14 | 146.3° | 148.2° |
| C12 | C13 | C14 | H14A | 28.5° | 24.6° |
| C12 | C13 | N15 | C45 | 93.6° | 102.0° |
| C12 | C13 | N15 | HN15 | 86.5° | 78.0° |
| H12 | C12 | C13 | N15 | 43.2° | 178.5° |
| H12 | C12 | C13 | C14 | 73.2° | 62.4° |
| H12 | C12 | C13 | H13 | 165.5° | 59.6° |
| H12A | C12 | C13 | N15 | 77.3° | 58.5° |
| H12A | C12 | C13 | C14 | 166.3° | 57.7° |
| H12A | C12 | C13 | H13 | 44.9° | 179.6° |
| N15 | C13 | C14 | H13 | 122.2° | 119.0° |
| N15 | C13 | C14 | C47 | 27.0° | 25.5° |
| N15 | C13 | C14 | H14 | 93.0° | 92.7° |
| N15 | C13 | C14 | H14A | 149.2° | 143.6° |
| C13 | N15 | C45 | HN15 | 180.0° | 180.0° |
| C13 | N15 | C45 | O46 | 162.9° | 179.6° |
| C13 | N15 | C45 | C47 | 17.1° | 0.4° |
| C13 | C14 | C47 | H14 | 120.0° | 118.2° |
| C13 | C14 | C47 | H14A | 122.2° | 118.1° |
| C13 | C14 | H14 | H14A | 122.4° | 123.7° |
| C14 | C13 | N15 | C45 | 28.0° | 17.1° |
| C14 | C13 | N15 | HN15 | 152.0° | 162.9° |
| C13 | C14 | C47 | C45 | 17.4° | 24.8° |
| C13 | C14 | C47 | H47 | 137.4° | 143.5° |
| C13 | C14 | C47 | H47A | 104.9° | 93.9° |
| H13 | C13 | C14 | C47 | 149.1° | 144.5° |
| H13 | C13 | C14 | H14 | 29.1° | 26.3° |
| H13 | C13 | C14 | H14A | 88.6° | 97.3° |
| H13 | C13 | N15 | C45 | 149.2° | 136.1° |
| H13 | C13 | N15 | HN15 | 30.7° | 43.9° |
| C47 | C14 | H14 | H14A | 122.5° | 123.8° |
| C14 | C47 | C45 | N15 | 1.1° | 16.2° |
| C14 | C47 | C45 | O46 | 179.0° | 163.7° |
| C14 | C47 | C45 | H47 | 120.0° | 118.7° |
| C14 | C47 | C45 | H47A | 122.3° | 118.6° |
| C14 | C47 | H47 | H47A | 122.6° | 122.6° |
| H14 | C14 | C47 | C45 | 102.6° | 93.4° |
| H14 | C14 | C47 | H47 | 17.4° | 25.3° |
| H14 | C14 | C47 | H47A | 135.1° | 148.0° |
| H14A | C14 | C47 | C45 | 139.6° | 142.9° |
| H14A | C14 | C47 | H47 | 100.4° | 98.4° |
| H14A | C14 | C47 | H47A | 17.3° | 24.3° |
| N15 | C45 | O46 | C47 | 179.9° | 179.9° |
| N15 | C45 | C47 | H47 | 121.0° | 134.9° |
| N15 | C45 | C47 | H47A | 121.2° | 102.4° |
| HN15 | N15 | C45 | O46 | 17.2° | 0.4° |
| HN15 | N15 | C45 | C47 | 162.9° | 179.5° |
| O46 | C45 | C47 | H47 | 59.0° | 45.0° |
| O46 | C45 | C47 | H47A | 58.7° | 77.7° |
| C45 | C47 | H47 | H47A | 122.5° | 122.6° |
| C17 | C16 | H16 | H16A | 120.1° | 119.9° |
| C16 | C17 | C19 | O18 | 136.9° | 120.0° |
| C16 | C17 | C19 | H17 | 109.9° | 120.0° |
| C16 | C17 | O18 | H17 | 109.2° | 120.0° |
| C16 | C17 | O18 | HO18 | 52.9° | 60.0° |
| C16 | C17 | C19 | N20 | 160.0° | 175.0° |
| C16 | C17 | C19 | C32 | 79.6° | 65.0° |
| C16 | C17 | C19 | H19 | 39.5° | 55.1° |
| H16 | C16 | C17 | C19 | 172.7° | 64.9° |
| H16 | C16 | C17 | O18 | 38.1° | 55.1° |
| H16 | C16 | C17 | H17 | 73.3° | 175.1° |
| H16A | C16 | C17 | C19 | 52.8° | 55.0° |
| H16A | C16 | C17 | O18 | 81.9° | 175.0° |
| H16A | C16 | C17 | H17 | 166.7° | 65.0° |
| C19 | C17 | O18 | H17 | 114.9° | 120.0° |
| C19 | C17 | O18 | HO18 | 83.1° | 60.0° |
| C17 | C19 | N20 | C32 | 120.7° | 120.0° |
| C17 | C19 | N20 | H19 | 120.2° | 120.0° |
| C17 | C19 | C32 | H19 | 120.2° | 120.0° |
| C17 | C19 | N20 | C21 | 123.8° | 155.0° |
| C17 | C19 | N20 | HN20 | 56.2° | 25.0° |
| C17 | C19 | C32 | C38 | 174.7° | 175.0° |
| C17 | C19 | C32 | H32 | 65.3° | 65.0° |
| C17 | C19 | C32 | H32A | 54.8° | 55.0° |
| O18 | C17 | C19 | N20 | 63.1° | 65.0° |
| O18 | C17 | C19 | C32 | 57.3° | 55.0° |
| O18 | C17 | C19 | H19 | 176.4° | 175.0° |
| H17 | C17 | O18 | HO18 | 162.0° | 180.0° |
| H17 | C17 | C19 | N20 | 50.1° | 55.0° |
| H17 | C17 | C19 | C32 | 170.5° | 175.0° |
| H17 | C17 | C19 | H19 | 70.4° | 65.0° |
| N20 | C19 | C32 | H19 | 120.5° | 120.0° |
| C19 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C19 | N20 | C21 | O22 | 14.2° | 0.0° |
| C19 | N20 | C21 | O23 | 165.6° | 180.0° |
| N20 | C19 | C32 | C38 | 65.9° | 65.1° |
| N20 | C19 | C32 | H32 | 54.1° | 55.0° |
| N20 | C19 | C32 | H32A | 174.2° | 175.0° |
| C32 | C19 | N20 | C21 | 115.5° | 85.0° |
| C32 | C19 | N20 | HN20 | 64.5° | 95.0° |
| C19 | C32 | C38 | H32 | 120.0° | 120.0° |
| C19 | C32 | C38 | H32A | 119.9° | 120.0° |
| C19 | C32 | H32 | H32A | 119.9° | 120.1° |
| C19 | C32 | C38 | C33 | 112.9° | 90.5° |
| C19 | C32 | C38 | C37 | 68.6° | 90.0° |
| H19 | C19 | N20 | C21 | 3.6° | 35.0° |
| H19 | C19 | N20 | HN20 | 176.4° | 145.0° |
| H19 | C19 | C32 | C38 | 54.5° | 55.0° |
| H19 | C19 | C32 | H32 | 174.5° | 175.0° |
| H19 | C19 | C32 | H32A | 65.4° | 65.0° |
| N20 | C21 | O22 | O23 | 179.8° | 180.0° |
| N20 | C21 | O23 | C25 | 175.2° | 180.0° |
| HN20 | N20 | C21 | O22 | 165.8° | 180.0° |
| HN20 | N20 | C21 | O23 | 14.4° | 0.0° |
| O22 | C21 | O23 | C25 | 5.0° | 0.0° |
| C21 | O23 | C25 | C24 | 78.1° | 150.0° |
| C21 | O23 | C25 | C26 | 168.8° | 95.2° |
| C21 | O23 | C25 | H25 | 44.3° | 27.5° |
| O23 | C25 | C24 | C26 | 115.3° | 118.7° |
| O23 | C25 | C24 | H25 | 120.5° | 122.5° |
| O23 | C25 | C24 | C31 | 92.6° | 156.8° |
| O23 | C25 | C24 | H24 | 27.4° | 38.4° |
| O23 | C25 | C24 | H24A | 146.4° | 84.8° |
| O23 | C25 | C26 | H25 | 120.2° | 122.5° |
| O23 | C25 | C26 | C27 | 81.9° | 142.7° |
| O23 | C25 | C26 | H26 | 158.1° | 98.0° |
| O23 | C25 | C26 | H26A | 40.2° | 23.4° |
| C25 | C24 | C31 | H24 | 120.0° | 118.4° |
| C25 | C24 | C31 | H24A | 121.0° | 118.6° |
| C25 | C24 | H24 | H24A | 121.0° | 123.4° |
| C24 | C25 | C26 | H25 | 121.8° | 118.7° |
| C24 | C25 | C26 | C27 | 36.1° | 24.0° |
| C24 | C25 | C26 | H26 | 83.9° | 143.3° |
| C24 | C25 | C26 | H26A | 158.2° | 95.3° |
| C25 | C24 | C31 | C27 | 0.6° | 37.6° |
| C25 | C24 | C31 | C30 | 112.6° | 148.3° |
| C25 | C24 | C31 | H31 | 125.4° | 85.1° |
| C31 | C24 | H24 | H24A | 121.0° | 123.1° |
| C31 | C24 | C25 | C26 | 22.7° | 38.1° |
| C31 | C24 | C25 | H25 | 146.9° | 80.8° |
| C24 | C31 | C27 | C26 | 21.9° | 23.0° |
| C24 | C31 | C27 | C30 | 118.6° | 114.0° |
| C24 | C31 | C27 | H31 | 120.0° | 122.6° |
| C24 | C31 | C27 | O28 | 96.0° | 92.0° |
| C24 | C31 | C27 | H27 | 143.3° | 145.5° |
| C24 | C31 | C30 | C29 | 115.1° | 112.4° |
| C24 | C31 | C30 | H31 | 120.4° | 126.2° |
| C24 | C31 | C30 | H30 | 124.9° | 129.0° |
| C24 | C31 | C30 | H30A | 6.9° | 6.3° |
| H24 | C24 | C25 | C26 | 142.7° | 80.3° |
| H24 | C24 | C25 | H25 | 93.1° | 160.9° |
| H24 | C24 | C31 | C27 | 120.6° | 80.8° |
| H24 | C24 | C31 | C30 | 7.4° | 29.9° |
| H24 | C24 | C31 | H31 | 114.6° | 156.5° |
| H24A | C24 | C25 | C26 | 98.3° | 156.5° |
| H24A | C24 | C25 | H25 | 25.9° | 37.7° |
| H24A | C24 | C31 | C27 | 120.4° | 156.2° |
| H24A | C24 | C31 | C30 | 126.4° | 93.1° |
| H24A | C24 | C31 | H31 | 4.4° | 33.5° |
| C25 | C26 | C27 | H26 | 120.0° | 119.4° |
| C25 | C26 | C27 | H26A | 122.1° | 119.3° |
| C25 | C26 | H26 | H26A | 122.3° | 121.4° |
| C25 | C26 | C27 | C31 | 35.9° | 0.6° |
| C25 | C26 | C27 | O28 | 78.3° | 113.0° |
| C25 | C26 | C27 | H27 | 160.6° | 122.0° |
| H25 | C25 | C26 | C27 | 157.9° | 94.8° |
| H25 | C25 | C26 | H26 | 37.9° | 24.5° |
| H25 | C25 | C26 | H26A | 80.0° | 145.9° |
| C27 | C26 | H26 | H26A | 122.3° | 121.3° |
| C26 | C27 | C31 | O28 | 117.9° | 115.1° |
| C26 | C27 | C31 | H27 | 121.4° | 122.5° |
| C26 | C27 | O28 | H27 | 122.0° | 124.5° |
| C26 | C27 | O28 | C29 | 151.2° | 152.5° |
| C26 | C27 | C31 | C30 | 140.5° | 137.0° |
| C26 | C27 | C31 | H31 | 98.1° | 99.6° |
| H26 | C26 | C27 | C31 | 84.1° | 119.9° |
| H26 | C26 | C27 | O28 | 161.7° | 127.7° |
| H26 | C26 | C27 | H27 | 40.5° | 2.6° |
| H26A | C26 | C27 | C31 | 158.0° | 118.7° |
| H26A | C26 | C27 | O28 | 43.8° | 6.3° |
| H26A | C26 | C27 | H27 | 77.4° | 118.7° |
| C31 | C27 | O28 | H27 | 124.8° | 122.0° |
| C31 | C27 | O28 | C29 | 38.0° | 39.1° |
| C27 | C31 | C30 | C29 | 0.0° | 1.7° |
| C27 | C31 | C30 | H31 | 124.5° | 123.1° |
| C27 | C31 | C30 | H30 | 120.1° | 120.4° |
| C27 | C31 | C30 | H30A | 121.9° | 117.0° |
| C27 | O28 | C29 | C30 | 37.7° | 40.4° |
| C27 | O28 | C29 | H29 | 82.2° | 78.5° |
| C27 | O28 | C29 | H29A | 159.3° | 159.3° |
| O28 | C27 | C31 | C30 | 22.6° | 22.0° |
| O28 | C27 | C31 | H31 | 144.0° | 145.3° |
| H27 | C27 | O28 | C29 | 86.8° | 82.9° |
| H27 | C27 | C31 | C30 | 98.1° | 100.5° |
| H27 | C27 | C31 | H31 | 23.3° | 22.9° |
| O28 | C29 | C30 | H29 | 120.0° | 118.9° |
| O28 | C29 | C30 | H29A | 121.6° | 118.9° |
| O28 | C29 | H29 | H29A | 121.7° | 122.3° |
| O28 | C29 | C30 | C31 | 22.5° | 24.9° |
| O28 | C29 | C30 | H30 | 142.5° | 143.5° |
| O28 | C29 | C30 | H30A | 99.4° | 93.9° |
| C30 | C29 | H29 | H29A | 121.7° | 122.3° |
| C29 | C30 | C31 | H30 | 120.0° | 118.6° |
| C29 | C30 | C31 | H30A | 121.9° | 118.7° |
| C29 | C30 | H30 | H30A | 122.1° | 122.6° |
| C29 | C30 | C31 | H31 | 124.5° | 121.4° |
| H29 | C29 | C30 | C31 | 97.5° | 93.9° |
| H29 | C29 | C30 | H30 | 22.5° | 24.7° |
| H29 | C29 | C30 | H30A | 140.5° | 147.2° |
| H29A | C29 | C30 | C31 | 144.1° | 143.8° |
| H29A | C29 | C30 | H30 | 95.9° | 97.6° |
| H29A | C29 | C30 | H30A | 22.1° | 25.0° |
| C31 | C30 | H30 | H30A | 122.1° | 122.8° |
| H30 | C30 | C31 | H31 | 4.5° | 2.8° |
| H30A | C30 | C31 | H31 | 113.6° | 119.9° |
| C38 | C32 | H32 | H32A | 120.0° | 119.9° |
| C32 | C38 | C33 | C37 | 178.4° | 179.5° |
| C32 | C38 | C33 | C34 | 176.6° | 180.0° |
| C32 | C38 | C33 | H33 | 3.3° | 0.2° |
| C32 | C38 | C37 | C36 | 179.8° | 180.0° |
| C32 | C38 | C37 | H37 | 0.2° | 0.2° |
| H32 | C32 | C38 | C33 | 7.1° | 149.4° |
| H32 | C32 | C38 | C37 | 171.4° | 30.0° |
| H32A | C32 | C38 | C33 | 127.1° | 29.5° |
| H32A | C32 | C38 | C37 | 51.3° | 150.0° |
| C38 | C33 | C34 | H33 | 180.0° | 179.8° |
| C38 | C33 | C34 | C35 | 7.6° | 0.3° |
| C38 | C33 | C34 | H34 | 172.4° | 179.7° |
| C33 | C38 | C37 | C36 | 1.4° | 0.5° |
| C33 | C38 | C37 | H37 | 178.6° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 7.0° | 0.0° |
| C33 | C34 | C35 | H35 | 173.0° | 179.9° |
| C34 | C33 | C38 | C37 | 4.9° | 0.5° |
| H33 | C33 | C34 | C35 | 172.4° | 179.9° |
| H33 | C33 | C34 | H34 | 7.6° | 0.1° |
| H33 | C33 | C38 | C37 | 175.1° | 179.7° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 3.6° | 0.0° |
| C34 | C35 | C36 | H36 | 176.4° | 180.0° |
| H34 | C34 | C35 | C36 | 173.0° | 180.0° |
| H34 | C34 | C35 | H35 | 7.0° | 0.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.7° | 0.2° |
| C35 | C36 | C37 | H37 | 179.3° | 180.0° |
| H35 | C35 | C36 | C37 | 176.4° | 179.9° |
| H35 | C35 | C36 | H36 | 3.6° | 0.1° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| H36 | C36 | C37 | C38 | 179.3° | 179.8° |
| H36 | C36 | C37 | H37 | 0.7° | 0.0° |
