PWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C52 | N53 | sing | 1.47Å | 1.55Å | |
| C52 | C51 | sing | 1.53Å | 1.62Å | |
| N53 | N54 | doub | 1.12Å | 1.50Å | |
| N54 | N55 | doub | 1.12Å | 1.49Å | |
| C51 | C48 | sing | 1.51Å | 1.63Å | |
| C37 | O15 | sing | 1.43Å | 1.50Å | |
| C48 | C49 | doub | 1.38Å | 1.47Å | Aromatic |
| C48 | C47 | sing | 1.38Å | 1.47Å | Aromatic |
| C49 | C50 | sing | 1.38Å | 1.47Å | Aromatic |
| O15 | C13 | sing | 1.43Å | 1.45Å | |
| C47 | C46 | doub | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.33Å | 1.34Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C8 | doub | 1.32Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.62Å | |
| C7 | C3 | sing | 1.50Å | 1.64Å | |
| C13 | C14 | sing | 1.52Å | 1.67Å | |
| C8 | C9 | sing | 1.50Å | 1.60Å | |
| C50 | C45 | doub | 1.40Å | 1.47Å | Aromatic |
| C46 | C45 | sing | 1.40Å | 1.47Å | Aromatic |
| C45 | C39 | sing | 1.48Å | 1.63Å | |
| O42 | C14 | sing | 1.43Å | 1.48Å | |
| C3 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.48Å | Aromatic |
| C14 | N16 | sing | 1.46Å | 1.53Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| N16 | C17 | sing | 1.34Å | 1.57Å | |
| C2 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| O21 | C17 | doub | 1.21Å | 1.35Å | |
| C17 | O18 | sing | 1.34Å | 1.61Å | |
| C20 | C19 | sing | 1.53Å | 1.49Å | |
| C39 | O30 | sing | 1.35Å | 1.35Å | |
| C39 | O41 | doub | 1.22Å | 1.48Å | |
| C1 | O34 | sing | 1.36Å | 1.49Å | |
| C1 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| O30 | C26 | sing | 1.45Å | 1.46Å | |
| C5 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | N31 | sing | 1.41Å | 1.42Å | |
| C36 | O34 | sing | 1.43Å | 1.49Å | |
| C35 | N31 | sing | 1.46Å | 1.54Å | |
| C6 | CL33 | sing | 1.74Å | 1.88Å | |
| C19 | O18 | sing | 1.45Å | 1.51Å | |
| C19 | C22 | sing | 1.53Å | 1.65Å | |
| N31 | C28 | sing | 1.37Å | 1.34Å | |
| C38 | C25 | sing | 1.53Å | 1.63Å | |
| C26 | C25 | sing | 1.53Å | 1.62Å | |
| C26 | C27 | sing | 1.52Å | 1.62Å | |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| C28 | O32 | doub | 1.21Å | 1.24Å | |
| C25 | C23 | sing | 1.51Å | 1.52Å | |
| C25 | O29 | sing | 1.42Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.60Å | |
| C22 | C24 | sing | 1.53Å | 1.57Å | |
| C23 | O29 | sing | 1.42Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.08Å | 1.08Å | |
| C47 | H38 | sing | 1.08Å | 1.08Å | |
| C49 | H39 | sing | 1.08Å | 1.08Å | |
| C50 | H40 | sing | 1.08Å | 1.08Å | |
| C51 | H41 | sing | 1.09Å | 1.10Å | |
| C51 | H42 | sing | 1.09Å | 1.10Å | |
| C52 | H43 | sing | 1.09Å | 1.10Å | |
| C52 | H44 | sing | 1.09Å | 1.10Å | |
| N16 | H45 | sing | 0.97Å | 1.00Å | |
| O42 | H47 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N53 | C52 | C51 | 112.3° | 109.5° |
| C52 | N53 | N54 | 178.8° | 120.0° |
| N53 | C52 | H43 | 108.8° | 109.5° |
| N53 | C52 | H44 | 108.8° | 109.4° |
| C52 | C51 | C48 | 114.0° | 109.5° |
| C52 | C51 | H41 | 108.3° | 109.5° |
| C52 | C51 | H42 | 108.3° | 109.5° |
| C51 | C52 | H43 | 108.8° | 109.5° |
| C51 | C52 | H44 | 108.8° | 109.5° |
| N53 | N54 | N55 | 177.0° | 179.9° |
| C51 | C48 | C49 | 120.1° | 119.8° |
| C51 | C48 | C47 | 119.9° | 119.9° |
| C48 | C51 | H41 | 108.4° | 109.4° |
| C48 | C51 | H42 | 108.3° | 109.5° |
| C37 | O15 | C13 | 114.8° | 114.0° |
| O15 | C37 | H31 | 109.5° | 109.5° |
| O15 | C37 | H32 | 109.4° | 109.4° |
| O15 | C37 | H33 | 109.5° | 109.5° |
| C49 | C48 | C47 | 119.9° | 120.3° |
| C48 | C49 | C50 | 120.1° | 120.2° |
| C48 | C49 | H39 | 120.0° | 119.9° |
| C48 | C47 | C46 | 119.9° | 120.1° |
| C48 | C47 | H38 | 120.0° | 119.9° |
| C49 | C50 | C45 | 119.9° | 119.8° |
| C50 | C49 | H39 | 119.9° | 119.9° |
| C49 | C50 | H40 | 120.1° | 120.1° |
| O15 | C13 | C12 | 109.7° | 109.1° |
| O15 | C13 | C14 | 109.9° | 109.1° |
| O15 | C13 | H12 | 110.4° | 109.1° |
| C47 | C46 | C45 | 119.9° | 119.9° |
| C47 | C46 | H37 | 120.0° | 120.0° |
| C46 | C47 | H38 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.9° | 120.8° |
| C12 | C13 | C14 | 109.9° | 111.4° |
| C13 | C12 | H11 | 119.6° | 119.5° |
| C12 | C13 | H12 | 109.5° | 109.1° |
| C12 | C11 | C10 | 118.7° | 118.8° |
| C12 | C11 | H2 | 120.7° | 120.1° |
| C11 | C12 | H11 | 119.6° | 119.7° |
| C11 | C10 | C8 | 114.2° | 122.3° |
| C10 | C11 | H2 | 120.6° | 121.1° |
| C11 | C10 | H5 | 122.9° | 118.7° |
| C10 | C8 | C7 | 119.2° | 119.1° |
| C10 | C8 | C9 | 121.0° | 120.4° |
| C8 | C10 | H5 | 122.9° | 119.0° |
| C8 | C7 | C3 | 110.2° | 111.2° |
| C7 | C8 | C9 | 119.8° | 120.5° |
| C8 | C7 | H3 | 109.3° | 109.1° |
| C8 | C7 | H4 | 109.3° | 109.1° |
| C7 | C3 | C2 | 119.8° | 119.2° |
| C7 | C3 | C4 | 119.8° | 121.0° |
| C3 | C7 | H3 | 109.3° | 109.2° |
| C3 | C7 | H4 | 109.3° | 109.1° |
| C13 | C14 | O42 | 109.1° | 109.4° |
| C13 | C14 | N16 | 108.7° | 109.2° |
| C13 | C14 | C20 | 107.8° | 110.4° |
| C14 | C13 | H12 | 107.5° | 109.1° |
| C8 | C9 | H6 | 109.5° | 109.4° |
| C8 | C9 | H7 | 109.4° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C50 | C45 | C46 | 120.2° | 119.7° |
| C50 | C45 | C39 | 119.7° | 120.1° |
| C45 | C50 | H40 | 120.0° | 120.1° |
| C46 | C45 | C39 | 120.1° | 120.2° |
| C45 | C46 | H37 | 120.0° | 120.1° |
| C45 | C39 | O30 | 120.0° | 120.0° |
| C45 | C39 | O41 | 119.3° | 120.0° |
| O42 | C14 | N16 | 108.7° | 109.0° |
| O42 | C14 | C20 | 108.2° | 109.4° |
| C14 | O42 | H47 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.4° | 119.8° |
| C3 | C2 | C1 | 119.8° | 120.3° |
| C3 | C2 | H14 | 120.1° | 119.8° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| N16 | C14 | C20 | 114.3° | 109.5° |
| C14 | N16 | C17 | 115.6° | 122.0° |
| C14 | N16 | H45 | 122.2° | 119.0° |
| C14 | C20 | C19 | 113.2° | 109.0° |
| C14 | C20 | H15 | 108.5° | 109.6° |
| C14 | C20 | H16 | 108.5° | 109.6° |
| N16 | C17 | O21 | 120.8° | 118.0° |
| N16 | C17 | O18 | 119.3° | 124.1° |
| C17 | N16 | H45 | 122.2° | 119.0° |
| C2 | C1 | O34 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | H14 | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.2° |
| C4 | C5 | N31 | 121.1° | 120.9° |
| C5 | C4 | H1 | 120.2° | 119.9° |
| O21 | C17 | O18 | 119.9° | 117.9° |
| C17 | O18 | C19 | 110.8° | 118.4° |
| C20 | C19 | O18 | 110.3° | 110.2° |
| C20 | C19 | C22 | 110.0° | 109.9° |
| C20 | C19 | H13 | 110.0° | 109.1° |
| C19 | C20 | H15 | 108.6° | 109.6° |
| C19 | C20 | H16 | 108.5° | 109.5° |
| O30 | C39 | O41 | 120.7° | 120.0° |
| C39 | O30 | C26 | 119.8° | 117.0° |
| O34 | C1 | C6 | 120.3° | 120.1° |
| C1 | O34 | C36 | 113.6° | 117.0° |
| C1 | C6 | C5 | 120.4° | 119.7° |
| C1 | C6 | CL33 | 120.6° | 120.2° |
| O30 | C26 | C25 | 109.7° | 109.5° |
| O30 | C26 | C27 | 110.2° | 109.5° |
| O30 | C26 | H22 | 109.6° | 109.6° |
| C6 | C5 | N31 | 118.9° | 118.9° |
| C5 | C6 | CL33 | 119.0° | 120.2° |
| C5 | N31 | C35 | 120.1° | 122.2° |
| C5 | N31 | C28 | 120.1° | 115.6° |
| O34 | C36 | H28 | 109.5° | 109.5° |
| O34 | C36 | H29 | 109.5° | 109.5° |
| O34 | C36 | H30 | 109.4° | 109.5° |
| C35 | N31 | C28 | 119.8° | 122.2° |
| N31 | C35 | H25 | 109.5° | 109.5° |
| N31 | C35 | H26 | 109.5° | 109.5° |
| N31 | C35 | H27 | 109.5° | 109.4° |
| O18 | C19 | C22 | 108.8° | 109.4° |
| O18 | C19 | H13 | 109.7° | 109.1° |
| C19 | C22 | C23 | 109.2° | 109.4° |
| C19 | C22 | C24 | 108.3° | 109.5° |
| C22 | C19 | H13 | 107.9° | 109.1° |
| C19 | C22 | H17 | 110.5° | 109.5° |
| N31 | C28 | C27 | 120.4° | 118.1° |
| N31 | C28 | O32 | 120.2° | 121.0° |
| C38 | C25 | C26 | 110.9° | 114.8° |
| C38 | C25 | C23 | 113.7° | 117.7° |
| C38 | C25 | O29 | 106.4° | 117.1° |
| C25 | C38 | H34 | 109.5° | 109.4° |
| C25 | C38 | H35 | 109.4° | 109.4° |
| C25 | C38 | H36 | 109.5° | 109.5° |
| C25 | C26 | C27 | 112.0° | 109.3° |
| C26 | C25 | C23 | 134.7° | 118.4° |
| C26 | C25 | O29 | 113.7° | 119.2° |
| C25 | C26 | H22 | 107.6° | 109.4° |
| C26 | C27 | C28 | 108.2° | 109.8° |
| C27 | C26 | H22 | 107.6° | 109.5° |
| C26 | C27 | H23 | 109.8° | 109.4° |
| C26 | C27 | H24 | 109.8° | 109.5° |
| C27 | C28 | O32 | 119.4° | 120.9° |
| C28 | C27 | H23 | 109.8° | 109.4° |
| C28 | C27 | H24 | 109.8° | 109.5° |
| C23 | C25 | O29 | 60.0° | 58.0° |
| C25 | C23 | C22 | 122.8° | 118.0° |
| C25 | C23 | O29 | 60.2° | 57.7° |
| C25 | C23 | H18 | 115.9° | 116.8° |
| C25 | O29 | C23 | 59.9° | 64.3° |
| C23 | C22 | C24 | 105.7° | 109.5° |
| C22 | C23 | O29 | 116.6° | 118.3° |
| C23 | C22 | H17 | 111.2° | 109.5° |
| C22 | C23 | H18 | 114.5° | 115.5° |
| C24 | C22 | H17 | 111.7° | 109.5° |
| C22 | C24 | H19 | 109.5° | 109.5° |
| C22 | C24 | H20 | 109.4° | 109.4° |
| C22 | C24 | H21 | 109.5° | 109.4° |
| O29 | C23 | H18 | 115.9° | 118.3° |
| H3 | C7 | H4 | 109.5° | 109.1° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.4° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H25 | C35 | H26 | 109.5° | 109.5° |
| H25 | C35 | H27 | 109.4° | 109.4° |
| H26 | C35 | H27 | 109.4° | 109.5° |
| H28 | C36 | H29 | 109.5° | 109.4° |
| H28 | C36 | H30 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.5° | 109.4° |
| H31 | C37 | H32 | 109.5° | 109.4° |
| H31 | C37 | H33 | 109.5° | 109.5° |
| H32 | C37 | H33 | 109.5° | 109.5° |
| H34 | C38 | H35 | 109.5° | 109.5° |
| H34 | C38 | H36 | 109.5° | 109.5° |
| H35 | C38 | H36 | 109.5° | 109.5° |
| H41 | C51 | H42 | 109.5° | 109.5° |
| H43 | C52 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N53 | C52 | C51 | H43 | 120.4° | 120.0° |
| N53 | C52 | C51 | H44 | 120.4° | 120.0° |
| C52 | N53 | N54 | N55 | 79.9° | 106.4° |
| N53 | C52 | C51 | C48 | 49.7° | 180.0° |
| N53 | C52 | C51 | H41 | 71.0° | 60.0° |
| N53 | C52 | C51 | H42 | 170.4° | 60.0° |
| N53 | C52 | H43 | H44 | 118.7° | 119.9° |
| C51 | C52 | N53 | N54 | 68.7° | 120.0° |
| C52 | C51 | C48 | H41 | 120.7° | 120.0° |
| C52 | C51 | C48 | H42 | 120.7° | 120.0° |
| C52 | C51 | C48 | C49 | 19.9° | 90.0° |
| C52 | C51 | C48 | C47 | 159.8° | 89.7° |
| C52 | C51 | H41 | H42 | 117.9° | 120.0° |
| C51 | C52 | H43 | H44 | 118.7° | 120.1° |
| N54 | N53 | C52 | H43 | 170.9° | 0.0° |
| N54 | N53 | C52 | H44 | 51.8° | 120.0° |
| C51 | C48 | C49 | C47 | 179.7° | 179.7° |
| C51 | C48 | C49 | C50 | 179.7° | 179.9° |
| C51 | C48 | C47 | C46 | 179.7° | 179.7° |
| C51 | C48 | C47 | H38 | 0.3° | 0.3° |
| C51 | C48 | C49 | H39 | 0.3° | 0.3° |
| C48 | C51 | H41 | H42 | 118.0° | 120.0° |
| C48 | C51 | C52 | H43 | 170.2° | 60.0° |
| C48 | C51 | C52 | H44 | 70.7° | 60.0° |
| C37 | O15 | C13 | C12 | 36.0° | 90.1° |
| C37 | O15 | C13 | C14 | 84.9° | 148.1° |
| C37 | O15 | C13 | H12 | 156.7° | 29.0° |
| O15 | C37 | H31 | H32 | 120.0° | 120.0° |
| O15 | C37 | H31 | H33 | 120.0° | 120.1° |
| O15 | C37 | H32 | H33 | 120.0° | 120.0° |
| C48 | C49 | C50 | H39 | 180.0° | 179.7° |
| C49 | C48 | C47 | C46 | 0.0° | 0.0° |
| C48 | C49 | C50 | C45 | 0.1° | 0.6° |
| C49 | C48 | C47 | H38 | 180.0° | 180.0° |
| C48 | C49 | C50 | H40 | 179.9° | 180.0° |
| C49 | C48 | C51 | H41 | 140.6° | 150.0° |
| C49 | C48 | C51 | H42 | 100.7° | 30.0° |
| C47 | C48 | C49 | C50 | 0.0° | 0.3° |
| C48 | C47 | C46 | H38 | 180.0° | 180.0° |
| C48 | C47 | C46 | C45 | 0.0° | 0.0° |
| C48 | C47 | C46 | H37 | 180.0° | 179.9° |
| C47 | C48 | C49 | H39 | 180.0° | 180.0° |
| C47 | C48 | C51 | H41 | 39.1° | 30.3° |
| C47 | C48 | C51 | H42 | 79.5° | 150.3° |
| C49 | C50 | C45 | H40 | 180.0° | 179.5° |
| C49 | C50 | C45 | C46 | 0.1° | 0.6° |
| C49 | C50 | C45 | C39 | 179.9° | 179.7° |
| O15 | C13 | C12 | C14 | 120.9° | 120.4° |
| O15 | C13 | C12 | H12 | 121.3° | 119.0° |
| O15 | C13 | C12 | C11 | 141.3° | 39.6° |
| O15 | C13 | C14 | H12 | 120.2° | 119.1° |
| O15 | C13 | C14 | O42 | 77.3° | 47.2° |
| O15 | C13 | C14 | N16 | 41.0° | 72.0° |
| O15 | C13 | C14 | C20 | 165.4° | 167.5° |
| O15 | C13 | C12 | H11 | 38.7° | 141.0° |
| C13 | O15 | C37 | H31 | 180.0° | 59.9° |
| C13 | O15 | C37 | H32 | 60.0° | 60.0° |
| C13 | O15 | C37 | H33 | 60.0° | 180.0° |
| C47 | C46 | C45 | C50 | 0.0° | 0.3° |
| C47 | C46 | C45 | H37 | 180.0° | 179.9° |
| C47 | C46 | C45 | C39 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 179.9° | 172.6° |
| C12 | C13 | C14 | H12 | 119.1° | 120.5° |
| C12 | C13 | C14 | O42 | 43.5° | 73.3° |
| C12 | C13 | C14 | N16 | 161.8° | 167.5° |
| C12 | C13 | C14 | C20 | 73.9° | 47.1° |
| C13 | C12 | C11 | H2 | 0.1° | 5.1° |
| C12 | C11 | C10 | H2 | 180.0° | 177.7° |
| C12 | C11 | C10 | C8 | 180.0° | 144.9° |
| C11 | C12 | C13 | C14 | 97.8° | 80.8° |
| C11 | C12 | C13 | H12 | 20.0° | 158.7° |
| C12 | C11 | C10 | H5 | 0.1° | 35.6° |
| C11 | C10 | C8 | H5 | 180.0° | 179.5° |
| C11 | C10 | C8 | C7 | 179.8° | 178.2° |
| C11 | C10 | C8 | C9 | 0.3° | 2.3° |
| C10 | C11 | C12 | H11 | 0.1° | 8.0° |
| C10 | C8 | C7 | C9 | 179.6° | 179.5° |
| C10 | C8 | C7 | C3 | 115.8° | 132.6° |
| C8 | C10 | C11 | H2 | 0.1° | 37.5° |
| C10 | C8 | C7 | H3 | 4.3° | 107.0° |
| C10 | C8 | C7 | H4 | 124.1° | 12.2° |
| C10 | C8 | C9 | H6 | 180.0° | 89.5° |
| C10 | C8 | C9 | H7 | 60.0° | 30.5° |
| C10 | C8 | C9 | H8 | 60.0° | 150.5° |
| C8 | C7 | C3 | H3 | 120.1° | 120.5° |
| C8 | C7 | C3 | H4 | 120.1° | 120.4° |
| C8 | C7 | C3 | C2 | 101.3° | 143.5° |
| C8 | C7 | C3 | C4 | 78.1° | 36.7° |
| C8 | C7 | H3 | H4 | 119.6° | 119.1° |
| C7 | C8 | C9 | H6 | 0.4° | 90.0° |
| C7 | C8 | C9 | H7 | 120.4° | 150.0° |
| C7 | C8 | C9 | H8 | 119.6° | 30.0° |
| C7 | C8 | C10 | H5 | 0.1° | 1.3° |
| C3 | C7 | C8 | C9 | 63.8° | 46.9° |
| C7 | C3 | C2 | C4 | 179.4° | 179.9° |
| C7 | C3 | C2 | C1 | 179.7° | 178.5° |
| C7 | C3 | C4 | C5 | 179.6° | 178.8° |
| C7 | C3 | C4 | H1 | 0.4° | 1.5° |
| C3 | C7 | H3 | H4 | 119.7° | 119.1° |
| C7 | C3 | C2 | H14 | 0.3° | 0.9° |
| C13 | C14 | O42 | N16 | 118.4° | 119.4° |
| C13 | C14 | O42 | C20 | 117.0° | 121.0° |
| C13 | C14 | N16 | C20 | 120.4° | 121.0° |
| C13 | C14 | N16 | C17 | 113.5° | 140.8° |
| C13 | C14 | C20 | C19 | 161.8° | 170.0° |
| C14 | C13 | C12 | H11 | 82.2° | 98.6° |
| C13 | C14 | C20 | H15 | 77.7° | 70.1° |
| C13 | C14 | C20 | H16 | 41.2° | 50.1° |
| C13 | C14 | N16 | H45 | 66.5° | 39.2° |
| C13 | C14 | O42 | H47 | 180.0° | 59.4° |
| C9 | C8 | C7 | H3 | 176.1° | 73.6° |
| C9 | C8 | C7 | H4 | 56.3° | 167.3° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | C8 | C10 | H5 | 179.7° | 178.2° |
| C50 | C45 | C46 | C39 | 180.0° | 179.7° |
| C50 | C45 | C39 | O30 | 0.1° | 0.3° |
| C50 | C45 | C39 | O41 | 179.9° | 179.7° |
| C50 | C45 | C46 | H37 | 179.9° | 179.8° |
| C45 | C50 | C49 | H39 | 179.9° | 179.7° |
| C46 | C45 | C39 | O30 | 179.9° | 180.0° |
| C46 | C45 | C39 | O41 | 0.1° | 0.0° |
| C45 | C46 | C47 | H38 | 180.0° | 180.0° |
| C46 | C45 | C50 | H40 | 179.9° | 180.0° |
| C45 | C39 | O30 | O41 | 180.0° | 180.0° |
| C45 | C39 | O30 | C26 | 178.2° | 180.0° |
| C39 | C45 | C46 | H37 | 0.0° | 0.1° |
| C39 | C45 | C50 | H40 | 0.1° | 0.3° |
| O42 | C14 | N16 | C20 | 121.0° | 119.6° |
| O42 | C14 | N16 | C17 | 127.8° | 99.8° |
| O42 | C14 | C20 | C19 | 80.4° | 69.7° |
| O42 | C14 | C13 | H12 | 162.5° | 166.2° |
| O42 | C14 | C20 | H15 | 40.2° | 50.2° |
| O42 | C14 | C20 | H16 | 159.1° | 170.5° |
| O42 | C14 | N16 | H45 | 52.1° | 80.2° |
| C3 | C2 | C1 | H14 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.2° | 1.1° |
| C3 | C2 | C1 | O34 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.9° |
| C2 | C3 | C4 | H1 | 179.8° | 178.7° |
| C2 | C3 | C7 | H3 | 138.6° | 23.0° |
| C2 | C3 | C7 | H4 | 18.8° | 96.1° |
| C4 | C3 | C2 | C1 | 0.3° | 1.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | N31 | 179.8° | 179.4° |
| C4 | C3 | C7 | H3 | 42.0° | 157.1° |
| C4 | C3 | C7 | H4 | 161.8° | 83.7° |
| C4 | C3 | C2 | H14 | 179.7° | 179.3° |
| C14 | N16 | C17 | H45 | 180.0° | 180.0° |
| C14 | N16 | C17 | O21 | 152.8° | 174.9° |
| C14 | N16 | C17 | O18 | 27.3° | 5.2° |
| N16 | C14 | C20 | C19 | 40.9° | 49.7° |
| N16 | C14 | C13 | H12 | 79.1° | 47.0° |
| N16 | C14 | C20 | H15 | 161.4° | 169.6° |
| N16 | C14 | C20 | H16 | 79.7° | 70.2° |
| N16 | C14 | O42 | H47 | 61.6° | 60.0° |
| C20 | C14 | N16 | C17 | 6.9° | 19.8° |
| C14 | C20 | C19 | H15 | 120.6° | 119.9° |
| C14 | C20 | C19 | H16 | 120.6° | 119.9° |
| C14 | C20 | C19 | O18 | 70.7° | 58.1° |
| C14 | C20 | C19 | C22 | 169.3° | 178.8° |
| C20 | C14 | C13 | H12 | 45.2° | 73.4° |
| C14 | C20 | C19 | H13 | 50.5° | 61.6° |
| C14 | C20 | H15 | H16 | 118.3° | 120.2° |
| C20 | C14 | N16 | H45 | 173.1° | 160.2° |
| C20 | C14 | O42 | H47 | 63.0° | 179.6° |
| N16 | C17 | O21 | O18 | 179.9° | 179.9° |
| N16 | C17 | O18 | C19 | 0.2° | 3.0° |
| C2 | C1 | O34 | C6 | 179.9° | 179.4° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | O34 | C36 | 99.3° | 0.6° |
| C2 | C1 | C6 | CL33 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | N31 | 179.8° | 179.7° |
| C4 | C5 | N31 | C35 | 94.2° | 174.5° |
| C4 | C5 | C6 | CL33 | 180.0° | 179.9° |
| C4 | C5 | N31 | C28 | 87.1° | 5.5° |
| O21 | C17 | O18 | C19 | 179.9° | 176.9° |
| O21 | C17 | N16 | H45 | 27.2° | 5.1° |
| C17 | O18 | C19 | C20 | 46.5° | 35.1° |
| C17 | O18 | C19 | C22 | 167.3° | 156.0° |
| C17 | O18 | C19 | H13 | 74.9° | 84.7° |
| O18 | C17 | N16 | H45 | 152.7° | 174.8° |
| C20 | C19 | O18 | C22 | 120.8° | 120.9° |
| C20 | C19 | O18 | H13 | 121.4° | 119.8° |
| C20 | C19 | C22 | H13 | 120.1° | 119.6° |
| C20 | C19 | C22 | C23 | 82.2° | 106.2° |
| C20 | C19 | C22 | C24 | 163.2° | 133.9° |
| C19 | C20 | H15 | H16 | 118.3° | 120.1° |
| C20 | C19 | C22 | H17 | 40.5° | 13.9° |
| C39 | O30 | C26 | C25 | 69.5° | 150.0° |
| C39 | O30 | C26 | C27 | 166.7° | 90.1° |
| C39 | O30 | C26 | H22 | 48.5° | 30.0° |
| O41 | C39 | O30 | C26 | 1.8° | 0.0° |
| O34 | C1 | C6 | C5 | 179.9° | 179.6° |
| O34 | C1 | C6 | CL33 | 0.1° | 0.4° |
| O34 | C1 | C2 | H14 | 0.1° | 0.3° |
| C1 | O34 | C36 | H28 | 180.0° | 180.0° |
| C1 | O34 | C36 | H29 | 60.0° | 60.0° |
| C1 | O34 | C36 | H30 | 60.0° | 60.0° |
| C1 | C6 | C5 | CL33 | 179.9° | 180.0° |
| C1 | C6 | C5 | N31 | 179.9° | 179.8° |
| C6 | C1 | O34 | C36 | 80.7° | 180.0° |
| C6 | C1 | C2 | H14 | 179.8° | 179.7° |
| O30 | C26 | C25 | C38 | 66.3° | 116.6° |
| O30 | C26 | C25 | C27 | 122.8° | 120.0° |
| O30 | C26 | C25 | H22 | 119.2° | 120.1° |
| O30 | C26 | C27 | H22 | 119.5° | 120.1° |
| O30 | C26 | C27 | C28 | 58.7° | 7.9° |
| O30 | C26 | C25 | C23 | 103.3° | 29.7° |
| O30 | C26 | C25 | O29 | 173.8° | 96.9° |
| O30 | C26 | C27 | H23 | 61.1° | 128.0° |
| O30 | C26 | C27 | H24 | 178.5° | 112.2° |
| C6 | C5 | N31 | C35 | 85.7° | 5.2° |
| C6 | C5 | N31 | C28 | 93.1° | 174.8° |
| C6 | C5 | C4 | H1 | 180.0° | 179.4° |
| C5 | N31 | C35 | C28 | 178.7° | 180.0° |
| N31 | C5 | C6 | CL33 | 0.2° | 0.1° |
| C5 | N31 | C28 | C27 | 1.4° | 178.5° |
| C5 | N31 | C28 | O32 | 180.0° | 1.6° |
| N31 | C5 | C4 | H1 | 0.2° | 0.9° |
| C5 | N31 | C35 | H25 | 180.0° | 54.6° |
| C5 | N31 | C35 | H26 | 60.0° | 174.6° |
| C5 | N31 | C35 | H27 | 60.0° | 65.4° |
| O34 | C36 | H28 | H29 | 120.0° | 120.0° |
| O34 | C36 | H28 | H30 | 120.0° | 120.0° |
| O34 | C36 | H29 | H30 | 120.0° | 120.0° |
| C35 | N31 | C28 | C27 | 179.8° | 1.5° |
| C35 | N31 | C28 | O32 | 1.3° | 178.4° |
| N31 | C35 | H25 | H26 | 120.0° | 120.1° |
| N31 | C35 | H25 | H27 | 120.0° | 120.0° |
| N31 | C35 | H26 | H27 | 120.0° | 120.0° |
| O18 | C19 | C22 | H13 | 118.9° | 119.3° |
| O18 | C19 | C22 | C23 | 156.9° | 132.7° |
| O18 | C19 | C22 | C24 | 42.3° | 12.8° |
| O18 | C19 | C20 | H15 | 168.8° | 178.1° |
| O18 | C19 | C20 | H16 | 49.9° | 61.8° |
| O18 | C19 | C22 | H17 | 80.5° | 107.2° |
| C19 | C22 | C23 | C25 | 93.7° | 136.5° |
| C19 | C22 | C23 | C24 | 116.3° | 119.9° |
| C19 | C22 | C23 | H17 | 122.3° | 120.0° |
| C19 | C22 | C24 | H17 | 122.0° | 120.0° |
| C19 | C22 | C23 | O29 | 163.9° | 157.1° |
| C22 | C19 | C20 | H15 | 48.7° | 61.3° |
| C22 | C19 | C20 | H16 | 70.2° | 58.9° |
| C19 | C22 | C23 | H18 | 56.2° | 8.6° |
| C19 | C22 | C24 | H19 | 180.0° | 60.0° |
| C19 | C22 | C24 | H20 | 60.0° | 180.0° |
| C19 | C22 | C24 | H21 | 60.0° | 60.0° |
| N31 | C28 | C27 | C26 | 116.7° | 128.7° |
| N31 | C28 | C27 | O32 | 178.6° | 180.0° |
| N31 | C28 | C27 | H23 | 3.1° | 111.3° |
| N31 | C28 | C27 | H24 | 123.5° | 8.5° |
| C28 | N31 | C35 | H25 | 1.3° | 125.4° |
| C28 | N31 | C35 | H26 | 121.3° | 5.4° |
| C28 | N31 | C35 | H27 | 118.7° | 114.6° |
| C38 | C25 | C26 | C23 | 169.6° | 146.3° |
| C38 | C25 | C26 | O29 | 119.9° | 146.5° |
| C38 | C25 | C26 | C27 | 56.4° | 3.4° |
| C38 | C25 | C23 | O29 | 95.9° | 106.2° |
| C38 | C25 | C23 | C22 | 8.3° | 1.1° |
| C38 | C25 | C23 | H18 | 157.8° | 145.8° |
| C38 | C25 | C26 | H22 | 174.5° | 123.3° |
| C25 | C38 | H34 | H35 | 120.0° | 119.9° |
| C25 | C38 | H34 | H36 | 120.0° | 120.0° |
| C25 | C38 | H35 | H36 | 120.0° | 120.0° |
| C25 | C26 | C27 | H22 | 118.1° | 119.9° |
| C25 | C26 | C27 | C28 | 178.8° | 112.0° |
| C26 | C25 | C23 | O29 | 94.7° | 108.4° |
| C26 | C25 | C23 | C22 | 161.1° | 144.2° |
| C26 | C25 | C23 | H18 | 11.6° | 0.5° |
| C25 | C26 | C27 | H23 | 61.4° | 8.0° |
| C25 | C26 | C27 | H24 | 59.0° | 127.8° |
| C26 | C25 | C38 | H34 | 180.0° | 174.5° |
| C26 | C25 | C38 | H35 | 60.0° | 54.5° |
| C26 | C25 | C38 | H36 | 60.0° | 65.5° |
| C26 | C27 | C28 | H23 | 119.8° | 120.0° |
| C26 | C27 | C28 | H24 | 119.8° | 120.1° |
| C26 | C27 | C28 | O32 | 61.9° | 51.3° |
| C27 | C26 | C25 | C23 | 134.0° | 149.7° |
| C27 | C26 | C25 | O29 | 63.4° | 143.1° |
| C26 | C27 | H23 | H24 | 120.6° | 119.9° |
| C28 | C27 | C26 | H22 | 60.7° | 128.1° |
| C28 | C27 | H23 | H24 | 120.6° | 119.9° |
| O32 | C28 | C27 | H23 | 178.3° | 68.8° |
| O32 | C28 | C27 | H24 | 57.9° | 171.4° |
| C25 | C23 | C22 | O29 | 70.2° | 66.4° |
| C25 | C23 | C22 | H18 | 149.9° | 145.1° |
| C25 | C23 | C22 | C24 | 149.9° | 103.5° |
| C25 | C23 | O29 | H18 | 106.4° | 105.4° |
| C25 | C23 | C22 | H17 | 28.5° | 16.5° |
| C23 | C25 | C26 | H22 | 15.9° | 90.4° |
| C23 | C25 | C38 | H34 | 8.0° | 39.0° |
| C23 | C25 | C38 | H35 | 128.0° | 158.9° |
| C23 | C25 | C38 | H36 | 112.0° | 81.1° |
| O29 | C25 | C26 | H22 | 54.6° | 23.2° |
| O29 | C25 | C38 | H34 | 55.8° | 27.2° |
| O29 | C25 | C38 | H35 | 64.2° | 92.7° |
| O29 | C25 | C38 | H36 | 175.8° | 147.2° |
| C23 | C22 | C24 | H17 | 121.1° | 120.1° |
| C22 | C23 | O29 | H18 | 139.4° | 147.6° |
| C23 | C22 | C19 | H13 | 37.9° | 13.5° |
| C23 | C22 | C24 | H19 | 63.1° | 59.9° |
| C23 | C22 | C24 | H20 | 176.9° | 60.1° |
| C23 | C22 | C24 | H21 | 56.9° | 179.9° |
| C24 | C22 | C23 | O29 | 79.8° | 37.2° |
| C24 | C22 | C19 | H13 | 76.7° | 106.4° |
| C24 | C22 | C23 | H18 | 60.2° | 111.3° |
| C22 | C24 | H19 | H20 | 120.0° | 120.0° |
| C22 | C24 | H19 | H21 | 120.0° | 120.0° |
| C22 | C24 | H20 | H21 | 120.0° | 120.0° |
| O29 | C23 | C22 | H17 | 41.7° | 82.9° |
| H2 | C11 | C12 | H11 | 179.9° | 174.3° |
| H2 | C11 | C10 | H5 | 179.9° | 142.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 159.9° | 21.9° |
| H13 | C19 | C20 | H15 | 70.1° | 58.4° |
| H13 | C19 | C20 | H16 | 171.1° | 178.5° |
| H13 | C19 | C22 | H17 | 160.6° | 133.5° |
| H17 | C22 | C23 | H18 | 178.4° | 128.6° |
| H17 | C22 | C24 | H19 | 58.0° | 180.0° |
| H17 | C22 | C24 | H20 | 62.0° | 59.9° |
| H17 | C22 | C24 | H21 | 178.0° | 60.0° |
| H19 | C24 | H20 | H21 | 120.0° | 120.0° |
| H22 | C26 | C27 | H23 | 179.5° | 111.9° |
| H22 | C26 | C27 | H24 | 59.1° | 7.9° |
| H25 | C35 | H26 | H27 | 119.9° | 120.0° |
| H28 | C36 | H29 | H30 | 120.0° | 120.0° |
| H31 | C37 | H32 | H33 | 120.0° | 120.0° |
| H34 | C38 | H35 | H36 | 120.0° | 120.1° |
| H37 | C46 | C47 | H38 | 0.0° | 0.1° |
| H39 | C49 | C50 | H40 | 0.1° | 0.2° |
| H41 | C51 | C52 | H43 | 49.5° | NaN° |
| H41 | C51 | C52 | H44 | 168.6° | 59.9° |
| H42 | C51 | C52 | H43 | 69.2° | 60.0° |
| H42 | C51 | C52 | H44 | 50.0° | 180.0° |
