5JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| O15 | C37 | sing | 1.43Å | 1.43Å | |
| O15 | C13 | sing | 1.43Å | 1.43Å | |
| C44 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.33Å | 1.34Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C8 | doub | 1.33Å | 1.35Å | |
| C43 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C47 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C40 | sing | 1.51Å | 1.50Å | |
| C14 | N16 | doub | 1.29Å | 1.44Å | |
| C14 | C20 | sing | 1.50Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.34Å | 1.41Å | |
| C40 | C39 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C17 | O21 | doub | 1.22Å | 1.24Å | |
| C17 | O18 | sing | 1.34Å | 1.36Å | |
| C1 | O34 | sing | 1.36Å | 1.39Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C39 | O41 | doub | 1.21Å | 1.22Å | |
| C39 | O30 | sing | 1.34Å | 1.36Å | |
| C36 | O34 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N31 | sing | 1.41Å | 1.40Å | |
| C35 | N31 | sing | 1.47Å | 1.48Å | |
| C19 | O18 | sing | 1.45Å | 1.44Å | |
| C19 | C22 | sing | 1.53Å | 1.55Å | |
| C6 | CL33 | sing | 1.74Å | 1.76Å | |
| O30 | C26 | sing | 1.45Å | 1.44Å | |
| C38 | C25 | sing | 1.53Å | 1.54Å | |
| N31 | C28 | sing | 1.37Å | 1.34Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | C23 | sing | 1.52Å | 1.52Å | |
| C25 | O29 | sing | 1.42Å | 1.44Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| C28 | O32 | doub | 1.21Å | 1.24Å | |
| C23 | O29 | sing | 1.42Å | 1.40Å | |
| 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 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.08Å | 1.08Å | |
| C44 | H38 | sing | 1.08Å | 1.08Å | |
| C45 | H39 | sing | 1.08Å | 1.08Å | |
| C46 | H40 | sing | 1.08Å | 1.08Å | |
| C47 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C45 | C46 | 120.0° | 120.0° |
| C45 | C44 | C43 | 119.8° | 120.0° |
| C45 | C44 | H38 | 120.1° | 120.0° |
| C44 | C45 | H39 | 120.0° | 120.0° |
| C45 | C46 | C47 | 120.0° | 120.0° |
| C46 | C45 | H39 | 120.0° | 120.1° |
| C45 | C46 | H40 | 120.0° | 120.0° |
| C37 | O15 | C13 | 111.9° | 114.0° |
| O15 | C37 | H29 | 109.5° | 109.5° |
| O15 | C37 | H30 | 109.5° | 109.5° |
| O15 | C37 | H31 | 109.5° | 109.5° |
| O15 | C13 | C12 | 110.6° | 109.4° |
| O15 | C13 | C14 | 111.1° | 109.5° |
| O15 | C13 | H10 | 108.4° | 109.4° |
| C44 | C43 | C42 | 120.3° | 120.0° |
| C44 | C43 | H37 | 119.8° | 120.0° |
| C43 | C44 | H38 | 120.1° | 120.0° |
| C46 | C47 | C42 | 120.2° | 120.0° |
| C47 | C46 | H40 | 120.1° | 120.0° |
| C46 | C47 | H41 | 119.9° | 120.0° |
| C13 | C12 | C11 | 122.9° | 119.8° |
| C12 | C13 | C14 | 111.8° | 109.5° |
| C13 | C12 | H9 | 118.6° | 120.1° |
| C12 | C13 | H10 | 107.4° | 109.5° |
| C12 | C11 | C10 | 122.3° | 119.6° |
| C12 | C11 | H2 | 118.8° | 120.1° |
| C11 | C12 | H9 | 118.6° | 120.1° |
| C13 | C14 | N16 | 114.5° | 119.8° |
| C13 | C14 | C20 | 126.4° | 119.9° |
| C14 | C13 | H10 | 107.4° | 109.5° |
| C11 | C10 | C8 | 123.8° | 120.3° |
| C10 | C11 | H2 | 118.8° | 120.2° |
| C11 | C10 | H8 | 118.1° | 120.0° |
| C10 | C8 | C7 | 121.3° | 119.9° |
| C10 | C8 | C9 | 122.3° | 120.1° |
| C8 | C10 | H8 | 118.1° | 119.7° |
| C43 | C42 | C47 | 119.7° | 120.0° |
| C43 | C42 | C40 | 119.8° | 120.0° |
| C42 | C43 | H37 | 119.9° | 120.0° |
| C8 | C7 | C3 | 111.0° | 109.9° |
| C7 | C8 | C9 | 116.4° | 120.0° |
| C8 | C7 | H3 | 109.1° | 109.4° |
| C8 | C7 | H4 | 109.1° | 109.4° |
| C7 | C3 | C2 | 121.1° | 119.7° |
| C7 | C3 | C4 | 119.9° | 120.3° |
| C3 | C7 | H3 | 109.1° | 109.4° |
| C3 | C7 | H4 | 109.1° | 109.4° |
| C8 | C9 | H5 | 109.5° | 109.4° |
| C8 | C9 | H6 | 109.5° | 109.4° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C47 | C42 | C40 | 120.5° | 120.0° |
| C42 | C47 | H41 | 119.9° | 120.0° |
| C42 | C40 | C39 | 109.9° | 109.5° |
| C42 | C40 | H35 | 109.4° | 109.5° |
| C42 | C40 | H36 | 109.4° | 109.4° |
| N16 | C14 | C20 | 119.1° | 120.3° |
| C14 | N16 | C17 | 119.1° | 121.4° |
| C14 | C20 | C19 | 122.7° | 109.7° |
| C14 | C20 | H13 | 106.1° | 109.4° |
| C14 | C20 | H14 | 106.1° | 109.4° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H12 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.0° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| N16 | C17 | O21 | 121.7° | 118.7° |
| N16 | C17 | O18 | 117.3° | 122.6° |
| C40 | C39 | O41 | 122.8° | 120.0° |
| C40 | C39 | O30 | 115.8° | 120.0° |
| C39 | C40 | H35 | 109.4° | 109.5° |
| C39 | C40 | H36 | 109.4° | 109.5° |
| C2 | C1 | O34 | 120.4° | 120.0° |
| C2 | C1 | C6 | 121.5° | 119.9° |
| C1 | C2 | H12 | 120.1° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | N31 | 115.0° | 120.4° |
| C5 | C4 | H1 | 119.2° | 120.0° |
| C20 | C19 | O18 | 113.2° | 110.2° |
| C20 | C19 | C22 | 112.6° | 109.5° |
| C20 | C19 | H11 | 106.1° | 109.5° |
| C19 | C20 | H13 | 106.1° | 109.4° |
| C19 | C20 | H14 | 106.1° | 109.5° |
| O21 | C17 | O18 | 121.0° | 118.7° |
| C17 | O18 | C19 | 122.8° | 119.1° |
| O34 | C1 | C6 | 118.1° | 120.1° |
| C1 | O34 | C36 | 116.1° | 117.0° |
| C1 | C6 | C5 | 118.2° | 119.8° |
| C1 | C6 | CL33 | 119.4° | 120.1° |
| O41 | C39 | O30 | 121.4° | 120.0° |
| C39 | O30 | C26 | 124.9° | 117.0° |
| O34 | C36 | H26 | 109.5° | 109.5° |
| O34 | C36 | H27 | 109.5° | 109.5° |
| O34 | C36 | H28 | 109.5° | 109.5° |
| C6 | C5 | N31 | 125.0° | 119.4° |
| C5 | C6 | CL33 | 122.4° | 120.1° |
| C5 | N31 | C35 | 116.2° | 122.5° |
| C5 | N31 | C28 | 125.2° | 115.1° |
| C35 | N31 | C28 | 118.6° | 122.4° |
| N31 | C35 | H23 | 109.5° | 109.5° |
| N31 | C35 | H24 | 109.5° | 109.5° |
| N31 | C35 | H25 | 109.5° | 109.4° |
| O18 | C19 | C22 | 111.7° | 109.0° |
| O18 | C19 | H11 | 106.9° | 109.7° |
| C19 | C22 | C23 | 112.0° | 109.4° |
| C19 | C22 | C24 | 110.3° | 109.5° |
| C22 | C19 | H11 | 105.6° | 109.0° |
| C19 | C22 | H15 | 108.5° | 109.4° |
| O30 | C26 | C25 | 116.3° | 109.5° |
| O30 | C26 | C27 | 116.9° | 109.5° |
| O30 | C26 | H20 | 101.0° | 109.5° |
| C38 | C25 | C26 | 117.5° | 115.0° |
| C38 | C25 | C23 | 119.4° | 117.8° |
| C38 | C25 | O29 | 116.4° | 117.2° |
| C25 | C38 | H32 | 109.5° | 109.5° |
| C25 | C38 | H33 | 109.5° | 109.5° |
| C25 | C38 | H34 | 109.5° | 109.5° |
| N31 | C28 | C27 | 115.9° | 118.1° |
| N31 | C28 | O32 | 121.9° | 120.9° |
| C23 | C22 | C24 | 108.8° | 109.5° |
| C22 | C23 | C25 | 122.1° | 118.4° |
| C22 | C23 | O29 | 117.0° | 117.9° |
| C23 | C22 | H15 | 108.7° | 109.5° |
| C22 | C23 | H16 | 115.0° | 115.6° |
| C24 | C22 | H15 | 108.5° | 109.5° |
| C22 | C24 | H17 | 109.5° | 109.4° |
| C22 | C24 | H18 | 109.5° | 109.5° |
| C22 | C24 | H19 | 109.5° | 109.5° |
| C25 | C26 | C27 | 117.0° | 109.4° |
| C26 | C25 | C23 | 117.7° | 118.3° |
| C26 | C25 | O29 | 115.0° | 118.9° |
| C25 | C26 | H20 | 100.4° | 109.5° |
| C26 | C27 | C28 | 110.9° | 109.2° |
| C27 | C26 | H20 | 100.2° | 109.4° |
| C26 | C27 | H21 | 109.1° | 109.5° |
| C26 | C27 | H22 | 109.2° | 109.5° |
| C23 | C25 | O29 | 56.2° | 57.8° |
| C25 | C23 | O29 | 59.2° | 57.6° |
| C25 | C23 | H16 | 115.0° | 117.2° |
| C25 | O29 | C23 | 64.6° | 64.6° |
| C27 | C28 | O32 | 122.2° | 121.0° |
| C28 | C27 | H21 | 109.1° | 109.5° |
| C28 | C27 | H22 | 109.1° | 109.5° |
| O29 | C23 | H16 | 117.4° | 117.8° |
| H3 | C7 | H4 | 109.4° | 109.3° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H17 | C24 | H19 | 109.5° | 109.4° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.4° | 109.6° |
| H23 | C35 | H24 | 109.5° | 109.5° |
| H23 | C35 | H25 | 109.5° | 109.5° |
| H24 | C35 | H25 | 109.4° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.4° |
| H26 | C36 | H28 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.5° | 109.4° |
| H29 | C37 | H30 | 109.5° | 109.5° |
| H29 | C37 | H31 | 109.5° | 109.4° |
| H30 | C37 | H31 | 109.4° | 109.5° |
| H32 | C38 | H33 | 109.5° | 109.4° |
| H32 | C38 | H34 | 109.5° | 109.5° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H39 | 180.0° | 180.0° |
| C45 | C44 | C43 | H38 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.0° | 0.3° |
| C45 | C44 | C43 | C42 | 0.1° | 0.0° |
| C45 | C44 | C43 | H37 | 179.9° | 180.0° |
| C44 | C45 | C46 | H40 | 180.0° | 179.9° |
| C46 | C45 | C44 | C43 | 0.0° | 0.0° |
| C45 | C46 | C47 | H40 | 180.0° | 179.8° |
| C45 | C46 | C47 | C42 | 0.0° | 0.6° |
| C46 | C45 | C44 | H38 | 180.0° | 180.0° |
| C45 | C46 | C47 | H41 | 179.9° | 180.0° |
| C37 | O15 | C13 | C12 | 75.8° | 90.0° |
| C37 | O15 | C13 | C14 | 48.9° | 149.9° |
| C37 | O15 | C13 | H10 | 166.7° | 29.9° |
| O15 | C37 | H29 | H30 | 120.0° | 120.1° |
| O15 | C37 | H29 | H31 | 120.0° | 120.0° |
| O15 | C37 | H30 | H31 | 120.0° | 120.0° |
| O15 | C13 | C12 | C14 | 124.3° | 120.0° |
| O15 | C13 | C12 | H10 | 118.1° | 119.9° |
| O15 | C13 | C12 | C11 | 158.3° | 7.4° |
| O15 | C13 | C14 | H10 | 118.4° | 120.0° |
| O15 | C13 | C14 | N16 | 47.2° | 107.0° |
| O15 | C13 | C14 | C20 | 133.4° | 72.7° |
| O15 | C13 | C12 | H9 | 21.7° | 172.2° |
| C13 | O15 | C37 | H29 | 180.0° | 180.0° |
| C13 | O15 | C37 | H30 | 60.0° | 59.9° |
| C13 | O15 | C37 | H31 | 60.0° | 60.1° |
| C44 | C43 | C42 | H37 | 180.0° | 180.0° |
| C44 | C43 | C42 | C47 | 0.1° | 0.3° |
| C44 | C43 | C42 | C40 | 180.0° | 180.0° |
| C43 | C44 | C45 | H39 | 180.0° | 180.0° |
| C46 | C47 | C42 | C43 | 0.1° | 0.6° |
| C46 | C47 | C42 | H41 | 180.0° | 179.4° |
| C46 | C47 | C42 | C40 | 179.9° | 179.7° |
| C47 | C46 | C45 | H39 | 180.0° | 179.7° |
| C13 | C12 | C11 | H9 | 180.0° | 179.6° |
| C12 | C13 | C14 | H10 | 117.6° | 120.0° |
| C13 | C12 | C11 | C10 | 179.8° | 178.6° |
| C12 | C13 | C14 | N16 | 171.2° | 132.9° |
| C12 | C13 | C14 | C20 | 9.4° | 47.3° |
| C13 | C12 | C11 | H2 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 77.3° | 127.4° |
| C12 | C11 | C10 | H2 | 180.0° | 178.6° |
| C12 | C11 | C10 | C8 | 179.7° | 161.9° |
| C12 | C11 | C10 | H8 | 0.3° | 18.5° |
| C11 | C12 | C13 | H10 | 40.2° | 112.5° |
| C13 | C14 | N16 | C20 | 179.5° | 179.8° |
| C13 | C14 | N16 | C17 | 165.4° | 179.1° |
| C13 | C14 | C20 | C19 | 179.9° | 149.6° |
| C14 | C13 | C12 | H9 | 102.6° | 52.2° |
| C13 | C14 | C20 | H13 | 58.3° | 29.5° |
| C13 | C14 | C20 | H14 | 58.1° | 90.3° |
| C11 | C10 | C8 | H8 | 180.0° | 179.6° |
| C11 | C10 | C8 | C7 | 179.9° | 179.9° |
| C11 | C10 | C8 | C9 | 0.4° | 0.5° |
| C10 | C11 | C12 | H9 | 0.2° | 1.0° |
| C10 | C8 | C7 | C9 | 179.6° | 179.6° |
| C10 | C8 | C7 | C3 | 124.2° | 128.1° |
| C8 | C10 | C11 | H2 | 0.3° | 16.7° |
| C10 | C8 | C7 | H3 | 4.0° | 111.7° |
| C10 | C8 | C7 | H4 | 115.5° | 8.0° |
| C10 | C8 | C9 | H5 | 180.0° | 84.3° |
| C10 | C8 | C9 | H6 | 60.0° | 35.6° |
| C10 | C8 | C9 | H7 | 60.0° | 155.6° |
| C43 | C42 | C47 | C40 | 179.8° | 179.7° |
| C43 | C42 | C40 | C39 | 107.8° | 90.0° |
| C43 | C42 | C40 | H35 | 132.2° | 30.0° |
| C43 | C42 | C40 | H36 | 12.3° | 150.0° |
| C42 | C43 | C44 | H38 | 179.9° | 180.0° |
| C43 | C42 | C47 | H41 | 179.9° | 180.0° |
| C8 | C7 | C3 | H3 | 120.3° | 120.2° |
| C8 | C7 | C3 | H4 | 120.3° | 120.1° |
| C8 | C7 | C3 | C2 | 96.7° | 139.0° |
| C8 | C7 | C3 | C4 | 83.4° | 41.1° |
| C8 | C7 | H3 | H4 | 119.3° | 119.8° |
| C7 | C8 | C9 | H5 | 0.4° | 95.3° |
| C7 | C8 | C9 | H6 | 119.5° | 144.7° |
| C7 | C8 | C9 | H7 | 120.4° | 24.7° |
| C7 | C8 | C10 | H8 | 0.1° | 0.2° |
| C3 | C7 | C8 | C9 | 56.2° | 51.5° |
| C7 | C3 | C2 | C4 | 180.0° | 179.8° |
| C7 | C3 | C2 | C1 | 179.9° | 179.2° |
| C7 | C3 | C4 | C5 | 179.9° | 179.6° |
| C7 | C3 | C4 | H1 | 0.1° | 0.6° |
| C3 | C7 | H3 | H4 | 119.3° | 119.8° |
| C7 | C3 | C2 | H12 | 0.0° | 0.3° |
| C9 | C8 | C7 | H3 | 176.4° | 68.6° |
| C9 | C8 | C7 | H4 | 64.1° | 171.6° |
| C8 | C9 | H5 | H6 | 120.0° | 119.9° |
| C8 | C9 | H5 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C9 | C8 | C10 | H8 | 179.6° | 179.9° |
| C47 | C42 | C40 | C39 | 72.1° | 90.3° |
| C47 | C42 | C40 | H35 | 48.0° | 149.7° |
| C47 | C42 | C40 | H36 | 167.8° | 29.7° |
| C47 | C42 | C43 | H37 | 179.9° | 179.7° |
| C42 | C47 | C46 | H40 | 180.0° | 179.6° |
| C42 | C40 | C39 | H35 | 120.0° | 120.0° |
| C42 | C40 | C39 | H36 | 120.1° | 120.0° |
| C42 | C40 | C39 | O41 | 71.8° | 5.6° |
| C42 | C40 | C39 | O30 | 107.6° | 174.4° |
| C42 | C40 | H35 | H36 | 119.8° | 119.9° |
| C40 | C42 | C43 | H37 | 0.1° | 0.0° |
| C40 | C42 | C47 | H41 | 0.0° | 0.3° |
| N16 | C14 | C20 | C19 | 0.5° | 30.2° |
| C14 | N16 | C17 | O21 | 151.9° | 166.8° |
| C14 | N16 | C17 | O18 | 27.6° | 13.3° |
| N16 | C14 | C13 | H10 | 71.2° | 12.9° |
| N16 | C14 | C20 | H13 | 122.3° | 150.3° |
| N16 | C14 | C20 | H14 | 121.3° | 89.9° |
| C20 | C14 | N16 | C17 | 14.0° | 0.7° |
| C14 | C20 | C19 | H13 | 121.8° | 120.1° |
| C14 | C20 | C19 | H14 | 121.8° | 120.1° |
| C14 | C20 | C19 | O18 | 1.6° | 45.2° |
| C14 | C20 | C19 | C22 | 129.6° | 165.1° |
| C20 | C14 | C13 | H10 | 108.2° | 167.3° |
| C14 | C20 | C19 | H11 | 115.3° | 75.4° |
| C14 | C20 | H13 | H14 | 114.1° | 119.9° |
| C3 | C2 | C1 | H12 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | C1 | O34 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.1° | 0.8° |
| C2 | C3 | C4 | H1 | 179.9° | 179.5° |
| C2 | C3 | C7 | H3 | 143.1° | 18.8° |
| C2 | C3 | C7 | H4 | 23.6° | 100.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | N31 | 180.0° | 179.7° |
| C4 | C3 | C7 | H3 | 36.9° | 161.3° |
| C4 | C3 | C7 | H4 | 156.4° | 79.0° |
| C4 | C3 | C2 | H12 | 179.9° | 179.9° |
| N16 | C17 | O21 | O18 | 179.5° | 179.9° |
| N16 | C17 | O18 | C19 | 27.3° | 6.7° |
| C40 | C39 | O41 | O30 | 179.4° | 180.0° |
| C40 | C39 | O30 | C26 | 99.8° | 174.8° |
| C39 | C40 | H35 | H36 | 119.8° | 120.0° |
| C2 | C1 | O34 | C6 | 179.9° | 179.6° |
| C2 | C1 | O34 | C36 | 92.8° | 0.4° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | CL33 | 180.0° | 179.5° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | N31 | 179.9° | 179.8° |
| C4 | C5 | N31 | C35 | 90.2° | 174.7° |
| C4 | C5 | C6 | CL33 | 180.0° | 179.9° |
| C4 | C5 | N31 | C28 | 90.0° | 5.3° |
| C20 | C19 | O18 | C17 | 12.8° | 36.2° |
| C20 | C19 | O18 | C22 | 128.5° | 120.1° |
| C20 | C19 | O18 | H11 | 116.4° | 120.5° |
| C20 | C19 | C22 | H11 | 115.4° | 119.7° |
| C20 | C19 | C22 | C23 | 87.5° | 76.6° |
| C20 | C19 | C22 | C24 | 151.3° | 163.4° |
| C19 | C20 | H13 | H14 | 114.0° | 119.9° |
| C20 | C19 | C22 | H15 | 32.5° | 43.4° |
| O21 | C17 | O18 | C19 | 152.1° | 173.2° |
| C17 | O18 | C19 | C22 | 115.7° | 156.3° |
| C17 | O18 | C19 | H11 | 129.2° | 84.4° |
| O34 | C1 | C6 | C5 | 180.0° | 179.9° |
| O34 | C1 | C6 | CL33 | 0.1° | 0.1° |
| O34 | C1 | C2 | H12 | 0.0° | 0.2° |
| C1 | O34 | C36 | H26 | 180.0° | 180.0° |
| C1 | O34 | C36 | H27 | 60.0° | 60.0° |
| C1 | O34 | C36 | H28 | 60.0° | 60.0° |
| C6 | C1 | O34 | C36 | 87.2° | 180.0° |
| C1 | C6 | C5 | CL33 | 179.9° | 180.0° |
| C1 | C6 | C5 | N31 | 180.0° | 179.8° |
| C6 | C1 | C2 | H12 | 179.9° | 179.7° |
| O41 | C39 | O30 | C26 | 80.8° | 5.2° |
| O41 | C39 | C40 | H35 | 168.1° | 125.6° |
| O41 | C39 | C40 | H36 | 48.3° | 114.4° |
| C39 | O30 | C26 | C25 | 17.4° | 97.4° |
| C39 | O30 | C26 | C27 | 162.4° | 142.7° |
| C39 | O30 | C26 | H20 | 90.1° | 22.7° |
| O30 | C39 | C40 | H35 | 12.4° | 54.4° |
| O30 | C39 | C40 | H36 | 132.3° | 65.6° |
| O34 | C36 | H26 | H27 | 120.0° | 120.0° |
| O34 | C36 | H26 | H28 | 120.0° | 120.0° |
| O34 | C36 | H27 | H28 | 120.0° | 120.0° |
| C6 | C5 | N31 | C35 | 89.7° | 5.6° |
| C6 | C5 | N31 | C28 | 90.1° | 174.5° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C5 | N31 | C35 | C28 | 179.7° | 180.0° |
| N31 | C5 | C6 | CL33 | 0.1° | 0.2° |
| C5 | N31 | C28 | C27 | 0.4° | 178.9° |
| C5 | N31 | C28 | O32 | 180.0° | 1.1° |
| N31 | C5 | C4 | H1 | 0.0° | 0.1° |
| C5 | N31 | C35 | H23 | 180.0° | 54.8° |
| C5 | N31 | C35 | H24 | 60.0° | 174.8° |
| C5 | N31 | C35 | H25 | 60.0° | 65.2° |
| C35 | N31 | C28 | C27 | 179.9° | 1.0° |
| C35 | N31 | C28 | O32 | 0.3° | 178.9° |
| N31 | C35 | H23 | H24 | 120.0° | 120.0° |
| N31 | C35 | H23 | H25 | 120.0° | 120.0° |
| N31 | C35 | H24 | H25 | 120.0° | 120.0° |
| O18 | C19 | C22 | H11 | 115.8° | 119.7° |
| O18 | C19 | C22 | C23 | 143.7° | 162.9° |
| O18 | C19 | C22 | C24 | 22.5° | 42.8° |
| O18 | C19 | C20 | H13 | 123.4° | 165.3° |
| O18 | C19 | C20 | H14 | 120.2° | 74.8° |
| O18 | C19 | C22 | H15 | 96.3° | 77.2° |
| C19 | C22 | C23 | C24 | 122.2° | 120.0° |
| C19 | C22 | C23 | H15 | 119.8° | 119.9° |
| C19 | C22 | C24 | H15 | 118.7° | 120.0° |
| C19 | C22 | C23 | C25 | 99.8° | 145.0° |
| C19 | C22 | C23 | O29 | 168.7° | 148.8° |
| C22 | C19 | C20 | H13 | 108.6° | 74.8° |
| C22 | C19 | C20 | H14 | 7.8° | 45.0° |
| C19 | C22 | C23 | H16 | 47.6° | 1.7° |
| C19 | C22 | C24 | H17 | 180.0° | 60.0° |
| C19 | C22 | C24 | H18 | 60.0° | 180.0° |
| C19 | C22 | C24 | H19 | 60.0° | 60.0° |
| O30 | C26 | C25 | C38 | 82.1° | 119.8° |
| O30 | C26 | C25 | C27 | 145.0° | 120.0° |
| O30 | C26 | C25 | H20 | 107.9° | 120.1° |
| O30 | C26 | C27 | H20 | 108.0° | 120.1° |
| O30 | C26 | C25 | C23 | 71.8° | 27.0° |
| O30 | C26 | C25 | O29 | 135.1° | 93.8° |
| O30 | C26 | C27 | C28 | 23.3° | 0.2° |
| O30 | C26 | C27 | H21 | 97.0° | 119.7° |
| O30 | C26 | C27 | H22 | 143.5° | 120.1° |
| C38 | C25 | C23 | C22 | 0.6° | 0.5° |
| C38 | C25 | C26 | C23 | 153.9° | 146.8° |
| C38 | C25 | C26 | O29 | 142.7° | 146.4° |
| C38 | C25 | C26 | C27 | 62.8° | 0.2° |
| C38 | C25 | C23 | O29 | 103.7° | 106.2° |
| C38 | C25 | C23 | H16 | 148.0° | 146.7° |
| C38 | C25 | C26 | H20 | 170.0° | 120.1° |
| C25 | C38 | H32 | H33 | 120.0° | 120.0° |
| C25 | C38 | H32 | H34 | 120.0° | 120.0° |
| C25 | C38 | H33 | H34 | 120.0° | 120.0° |
| N31 | C28 | C27 | C26 | 117.9° | 132.2° |
| N31 | C28 | C27 | O32 | 179.6° | 180.0° |
| N31 | C28 | C27 | H21 | 2.4° | 107.9° |
| N31 | C28 | C27 | H22 | 121.9° | 12.3° |
| C28 | N31 | C35 | H23 | 0.3° | 125.1° |
| C28 | N31 | C35 | H24 | 120.3° | 5.1° |
| C28 | N31 | C35 | H25 | 119.8° | 114.8° |
| C23 | C22 | C24 | H15 | 118.1° | 120.0° |
| C22 | C23 | C25 | C26 | 152.7° | 145.4° |
| C22 | C23 | C25 | O29 | 104.4° | 106.7° |
| C22 | C23 | C25 | H16 | 147.4° | 146.2° |
| C22 | C23 | O29 | H16 | 142.8° | 146.3° |
| C23 | C22 | C19 | H11 | 27.9° | 43.1° |
| C23 | C22 | C24 | H17 | 56.8° | 60.0° |
| C23 | C22 | C24 | H18 | 176.8° | 60.0° |
| C23 | C22 | C24 | H19 | 63.2° | 180.0° |
| C24 | C22 | C23 | C25 | 138.1° | 95.0° |
| C24 | C22 | C23 | O29 | 69.2° | 28.7° |
| C24 | C22 | C19 | H11 | 93.4° | 76.9° |
| C24 | C22 | C23 | H16 | 74.5° | 118.3° |
| C22 | C24 | H17 | H18 | 120.0° | 120.0° |
| C22 | C24 | H17 | H19 | 120.0° | 120.0° |
| C22 | C24 | H18 | H19 | 120.0° | 120.0° |
| C25 | C26 | C27 | H20 | 107.3° | 119.9° |
| C26 | C25 | C23 | O29 | 102.9° | 108.0° |
| C25 | C26 | C27 | C28 | 168.0° | 120.2° |
| C26 | C25 | C23 | H16 | 5.3° | 0.8° |
| C25 | C26 | C27 | H21 | 47.8° | 0.3° |
| C25 | C26 | C27 | H22 | 71.8° | 119.9° |
| C26 | C25 | C38 | H32 | 180.0° | 170.0° |
| C26 | C25 | C38 | H33 | 60.0° | 50.0° |
| C26 | C25 | C38 | H34 | 60.0° | 70.0° |
| C27 | C26 | C25 | C23 | 143.3° | 147.0° |
| C27 | C26 | C25 | O29 | 79.9° | 146.2° |
| C26 | C27 | C28 | H21 | 120.2° | 119.9° |
| C26 | C27 | C28 | H22 | 120.2° | 119.9° |
| C26 | C27 | C28 | O32 | 61.7° | 47.7° |
| C26 | C27 | H21 | H22 | 119.4° | 120.2° |
| C25 | C23 | O29 | H16 | 104.2° | 106.1° |
| C25 | C23 | C22 | H15 | 20.1° | 25.1° |
| C23 | C25 | C26 | H20 | 36.1° | 93.0° |
| C23 | C25 | C38 | H32 | 26.6° | 43.0° |
| C23 | C25 | C38 | H33 | 146.6° | 163.0° |
| C23 | C25 | C38 | H34 | 93.5° | 77.0° |
| O29 | C25 | C26 | H20 | 27.3° | 26.3° |
| O29 | C25 | C38 | H32 | 37.8° | 23.0° |
| O29 | C25 | C38 | H33 | 82.2° | 97.0° |
| O29 | C25 | C38 | H34 | 157.8° | 143.0° |
| C28 | C27 | C26 | H20 | 84.7° | 119.9° |
| C28 | C27 | H21 | H22 | 119.3° | 120.1° |
| O32 | C28 | C27 | H21 | 178.1° | 72.2° |
| O32 | C28 | C27 | H22 | 58.5° | 167.7° |
| O29 | C23 | C22 | H15 | 48.9° | 91.3° |
| H2 | C11 | C10 | H8 | 179.7° | 162.9° |
| H2 | C11 | C12 | H9 | 179.8° | 179.6° |
| H5 | C9 | H6 | H7 | 120.0° | 120.1° |
| H9 | C12 | C13 | H10 | 139.8° | 67.9° |
| H11 | C19 | C20 | H13 | 6.5° | 44.6° |
| H11 | C19 | C20 | H14 | 122.9° | 164.5° |
| H11 | C19 | C22 | H15 | 147.9° | 163.1° |
| H15 | C22 | C23 | H16 | 167.5° | 121.6° |
| H15 | C22 | C24 | H17 | 61.3° | 179.9° |
| H15 | C22 | C24 | H18 | 58.7° | 60.0° |
| H15 | C22 | C24 | H19 | 178.7° | 60.0° |
| H17 | C24 | H18 | H19 | 120.0° | 120.0° |
| H20 | C26 | C27 | H21 | 155.0° | 120.3° |
| H20 | C26 | C27 | H22 | 35.5° | 0.0° |
| H23 | C35 | H24 | H25 | 120.0° | 120.1° |
| H26 | C36 | H27 | H28 | 120.0° | 120.0° |
| H29 | C37 | H30 | H31 | 120.0° | 119.9° |
| H32 | C38 | H33 | H34 | 120.0° | 120.0° |
| H37 | C43 | C44 | H38 | 0.1° | 0.0° |
| H38 | C44 | C45 | H39 | 0.0° | 0.0° |
| H39 | C45 | C46 | H40 | 0.0° | 0.1° |
| H40 | C46 | C47 | H41 | 0.1° | 0.2° |
