5L5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C45 | trip | 1.17Å | 1.21Å | |
| C45 | C44 | sing | 1.47Å | 1.47Å | |
| O15 | C37 | sing | 1.43Å | 1.49Å | |
| O15 | C13 | sing | 1.43Å | 1.43Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| C12 | C11 | doub | 1.33Å | 1.34Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C8 | doub | 1.33Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N16 | doub | 1.29Å | 1.44Å | |
| C14 | C20 | sing | 1.50Å | 1.34Å | |
| N16 | C17 | sing | 1.34Å | 1.41Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C39 | O30 | sing | 1.34Å | 1.35Å | |
| C39 | O41 | doub | 1.21Å | 1.23Å | |
| C17 | O21 | doub | 1.21Å | 1.24Å | |
| C17 | O18 | sing | 1.34Å | 1.36Å | |
| O30 | C26 | sing | 1.45Å | 1.43Å | |
| C5 | N31 | sing | 1.41Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O34 | sing | 1.36Å | 1.48Å | |
| C35 | N31 | sing | 1.46Å | 1.55Å | |
| C36 | O34 | sing | 1.43Å | 1.48Å | |
| N31 | C28 | sing | 1.36Å | 1.35Å | |
| C6 | CL33 | sing | 1.74Å | 1.88Å | |
| C19 | O18 | sing | 1.45Å | 1.44Å | |
| C19 | C22 | sing | 1.53Å | 1.54Å | |
| C38 | C25 | sing | 1.53Å | 1.63Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| C28 | O32 | doub | 1.21Å | 1.25Å | |
| C25 | C23 | sing | 1.52Å | 1.52Å | |
| C25 | O29 | sing | 1.42Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | O29 | sing | 1.43Å | 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 | |
| C42 | H37 | sing | 1.09Å | 1.10Å | |
| C42 | H38 | sing | 1.09Å | 1.10Å | |
| C43 | H39 | sing | 1.09Å | 1.10Å | |
| C43 | H40 | sing | 1.09Å | 1.10Å | |
| C44 | H41 | sing | 1.09Å | 1.10Å | |
| C44 | H42 | sing | 1.09Å | 1.10Å | |
| C46 | H43 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C46 | C45 | C44 | 177.9° | 179.9° |
| C45 | C46 | H43 | 180.0° | 180.0° |
| C45 | C44 | C43 | 111.2° | 109.5° |
| C45 | C44 | H41 | 109.1° | 109.5° |
| C45 | C44 | H42 | 109.1° | 109.5° |
| C37 | O15 | C13 | 114.6° | 114.0° |
| O15 | C37 | H29 | 109.5° | 109.5° |
| O15 | C37 | H30 | 109.5° | 109.4° |
| O15 | C37 | H31 | 109.4° | 109.5° |
| O15 | C13 | C12 | 110.4° | 109.3° |
| O15 | C13 | C14 | 110.2° | 109.4° |
| O15 | C13 | H10 | 108.0° | 109.3° |
| C44 | C43 | C42 | 110.5° | 109.5° |
| C44 | C43 | H39 | 109.2° | 109.5° |
| C44 | C43 | H40 | 109.2° | 109.5° |
| C43 | C44 | H41 | 109.0° | 109.5° |
| C43 | C44 | H42 | 109.0° | 109.5° |
| C13 | C12 | C11 | 122.8° | 119.6° |
| C12 | C13 | C14 | 113.7° | 110.1° |
| C13 | C12 | H9 | 118.6° | 120.5° |
| C12 | C13 | H10 | 107.1° | 109.4° |
| C12 | C11 | C10 | 122.6° | 119.7° |
| C12 | C11 | H2 | 118.6° | 119.5° |
| C11 | C12 | H9 | 118.6° | 119.9° |
| C11 | C10 | C8 | 124.2° | 120.6° |
| C10 | C11 | H2 | 118.7° | 120.8° |
| C11 | C10 | H8 | 117.9° | 119.6° |
| C10 | C8 | C7 | 121.3° | 119.9° |
| C10 | C8 | C9 | 122.4° | 120.0° |
| C8 | C10 | H8 | 117.9° | 119.8° |
| C13 | C14 | N16 | 112.9° | 119.2° |
| C13 | C14 | C20 | 127.5° | 120.3° |
| C14 | C13 | H10 | 107.1° | 109.3° |
| C8 | C7 | C3 | 112.0° | 110.2° |
| C7 | C8 | C9 | 116.3° | 120.1° |
| C8 | C7 | H3 | 108.9° | 109.4° |
| C8 | C7 | H4 | 108.8° | 109.4° |
| C7 | C3 | C4 | 119.8° | 120.3° |
| C7 | C3 | C2 | 121.3° | 119.6° |
| C3 | C7 | H3 | 108.8° | 109.4° |
| C3 | C7 | H4 | 108.8° | 109.4° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C43 | C42 | C40 | 110.2° | 109.5° |
| C43 | C42 | H37 | 109.3° | 109.4° |
| C43 | C42 | H38 | 109.3° | 109.4° |
| C42 | C43 | H39 | 109.2° | 109.5° |
| C42 | C43 | H40 | 109.2° | 109.4° |
| C42 | C40 | C39 | 111.7° | 109.5° |
| C42 | C40 | H35 | 108.9° | 109.5° |
| C42 | C40 | H36 | 108.9° | 109.5° |
| C40 | C42 | H37 | 109.3° | 109.5° |
| C40 | C42 | H38 | 109.3° | 109.5° |
| C40 | C39 | O30 | 116.2° | 120.0° |
| C40 | C39 | O41 | 123.8° | 120.0° |
| C39 | C40 | H35 | 108.9° | 109.4° |
| C39 | C40 | H36 | 108.9° | 109.5° |
| C4 | C3 | C2 | 118.9° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.2° |
| C3 | C2 | H12 | 120.1° | 119.9° |
| N16 | C14 | C20 | 119.6° | 120.6° |
| C14 | N16 | C17 | 121.1° | 121.7° |
| C14 | C20 | C19 | 122.3° | 109.9° |
| C14 | C20 | H13 | 106.2° | 109.4° |
| C14 | C20 | H14 | 106.2° | 109.4° |
| N16 | C17 | O21 | 121.2° | 118.7° |
| N16 | C17 | O18 | 118.5° | 122.5° |
| C4 | C5 | N31 | 128.1° | 120.2° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| C2 | C1 | C6 | 121.8° | 119.9° |
| C2 | C1 | O34 | 119.9° | 120.0° |
| C1 | C2 | H12 | 120.1° | 119.9° |
| C20 | C19 | O18 | 113.5° | 110.3° |
| C20 | C19 | C22 | 113.0° | 109.7° |
| C20 | C19 | H11 | 106.3° | 109.8° |
| C19 | C20 | H13 | 106.1° | 109.4° |
| C19 | C20 | H14 | 106.2° | 109.4° |
| O30 | C39 | O41 | 120.0° | 120.0° |
| C39 | O30 | C26 | 116.6° | 117.0° |
| O21 | C17 | O18 | 120.3° | 118.7° |
| C17 | O18 | C19 | 124.9° | 119.0° |
| O30 | C26 | C25 | 111.0° | 109.4° |
| O30 | C26 | C27 | 112.6° | 109.4° |
| O30 | C26 | H20 | 108.1° | 109.3° |
| N31 | C5 | C6 | 112.2° | 119.7° |
| C5 | N31 | C35 | 117.4° | 121.7° |
| C5 | N31 | C28 | 109.7° | 116.6° |
| C5 | C6 | C1 | 118.0° | 119.8° |
| C5 | C6 | CL33 | 122.4° | 120.1° |
| C6 | C1 | O34 | 118.4° | 120.0° |
| C1 | C6 | CL33 | 119.6° | 120.1° |
| C1 | O34 | C36 | 113.8° | 117.0° |
| C35 | N31 | C28 | 133.0° | 121.7° |
| N31 | C35 | H23 | 109.5° | 109.4° |
| N31 | C35 | H24 | 109.5° | 109.4° |
| N31 | C35 | H25 | 109.5° | 109.5° |
| O34 | C36 | H26 | 109.5° | 109.4° |
| O34 | C36 | H27 | 109.5° | 109.5° |
| O34 | C36 | H28 | 109.4° | 109.5° |
| N31 | C28 | C27 | 124.3° | 118.9° |
| N31 | C28 | O32 | 118.0° | 120.5° |
| O18 | C19 | C22 | 110.4° | 108.7° |
| O18 | C19 | H11 | 107.1° | 108.9° |
| C19 | C22 | C23 | 112.0° | 109.9° |
| C19 | C22 | C24 | 110.0° | 109.4° |
| C22 | C19 | H11 | 105.9° | 109.5° |
| C19 | C22 | H15 | 108.8° | 109.3° |
| C38 | C25 | C26 | 125.5° | 115.1° |
| C38 | C25 | C23 | 109.6° | 117.5° |
| C38 | C25 | O29 | 112.1° | 117.4° |
| C25 | C38 | H32 | 109.5° | 109.4° |
| C25 | C38 | H33 | 109.5° | 109.5° |
| C25 | C38 | H34 | 109.5° | 109.5° |
| C25 | C26 | C27 | 111.1° | 109.9° |
| C26 | C25 | C23 | 115.0° | 117.8° |
| C26 | C25 | O29 | 118.0° | 119.2° |
| C25 | C26 | H20 | 107.1° | 109.5° |
| C26 | C27 | C28 | 111.1° | 109.6° |
| C27 | C26 | H20 | 106.7° | 109.4° |
| C26 | C27 | H21 | 109.1° | 109.4° |
| C26 | C27 | H22 | 109.1° | 109.4° |
| C27 | C28 | O32 | 117.7° | 120.6° |
| C28 | C27 | H21 | 109.0° | 109.5° |
| C28 | C27 | H22 | 109.1° | 109.5° |
| C23 | C25 | O29 | 56.4° | 57.9° |
| C25 | C23 | C22 | 122.4° | 118.2° |
| C25 | C23 | O29 | 59.1° | 57.4° |
| C25 | C23 | H16 | 114.8° | 115.7° |
| C25 | O29 | C23 | 64.6° | 64.7° |
| C23 | C22 | C24 | 108.0° | 109.4° |
| C22 | C23 | O29 | 117.5° | 118.2° |
| C23 | C22 | H15 | 109.1° | 109.4° |
| C22 | C23 | H16 | 114.8° | 116.1° |
| C24 | C22 | H15 | 108.9° | 109.4° |
| C22 | C24 | H17 | 109.5° | 109.5° |
| C22 | C24 | H18 | 109.5° | 109.5° |
| C22 | C24 | H19 | 109.5° | 109.5° |
| O29 | C23 | H16 | 117.1° | 118.5° |
| H3 | C7 | H4 | 109.5° | 109.2° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.3° |
| H17 | C24 | H18 | 109.5° | 109.4° |
| H17 | C24 | H19 | 109.5° | 109.4° |
| H18 | C24 | H19 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.4° | 109.4° |
| H23 | C35 | H24 | 109.5° | 109.4° |
| H23 | C35 | H25 | 109.4° | 109.5° |
| H24 | C35 | H25 | 109.5° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.4° |
| H26 | C36 | H28 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.5° | 109.5° |
| H29 | C37 | H30 | 109.4° | 109.5° |
| H29 | C37 | H31 | 109.5° | 109.5° |
| H30 | C37 | H31 | 109.5° | 109.4° |
| H32 | C38 | H33 | 109.5° | 109.4° |
| H32 | C38 | H34 | 109.5° | 109.5° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.5° | 109.5° |
| H37 | C42 | H38 | 109.5° | 109.5° |
| H39 | C43 | H40 | 109.4° | 109.4° |
| H41 | C44 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C46 | C45 | C44 | C43 | 54.4° | 148.1° |
| C46 | C45 | C44 | H41 | 174.7° | 28.1° |
| C46 | C45 | C44 | H42 | 65.8° | 91.9° |
| C45 | C44 | C43 | H41 | 120.3° | 120.1° |
| C45 | C44 | C43 | H42 | 120.3° | 120.0° |
| C45 | C44 | C43 | C42 | 170.7° | 180.0° |
| C45 | C44 | C43 | H39 | 69.1° | 59.9° |
| C45 | C44 | C43 | H40 | 50.5° | 60.0° |
| C45 | C44 | H41 | H42 | 119.2° | 120.0° |
| C44 | C45 | C46 | H43 | 83.2° | 164.4° |
| C37 | O15 | C13 | C12 | 74.7° | 90.0° |
| C37 | O15 | C13 | C14 | 51.8° | 149.3° |
| C37 | O15 | C13 | H10 | 168.5° | 29.6° |
| O15 | C37 | H29 | H30 | 120.0° | 120.0° |
| O15 | C37 | H29 | H31 | 120.0° | 120.0° |
| O15 | C37 | H30 | H31 | 120.0° | 120.0° |
| O15 | C13 | C12 | C14 | 124.5° | 120.2° |
| O15 | C13 | C12 | H10 | 117.4° | 119.6° |
| O15 | C13 | C12 | C11 | 156.1° | 111.2° |
| O15 | C13 | C14 | H10 | 117.3° | 119.6° |
| O15 | C13 | C14 | N16 | 63.4° | 5.6° |
| O15 | C13 | C14 | C20 | 116.6° | 175.2° |
| O15 | C13 | C12 | H9 | 23.9° | 69.5° |
| C13 | O15 | C37 | H29 | 180.0° | 60.0° |
| C13 | O15 | C37 | H30 | 60.0° | 60.0° |
| C13 | O15 | C37 | H31 | 60.0° | 180.0° |
| C44 | C43 | C42 | H39 | 120.2° | 120.1° |
| C44 | C43 | C42 | H40 | 120.2° | 120.0° |
| C44 | C43 | C42 | C40 | 65.3° | 180.0° |
| C44 | C43 | C42 | H37 | 54.8° | 60.0° |
| C44 | C43 | C42 | H38 | 174.6° | 60.0° |
| C44 | C43 | H39 | H40 | 119.5° | 120.0° |
| C43 | C44 | H41 | H42 | 119.2° | 120.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.3° |
| C13 | C12 | C11 | C10 | 179.7° | 177.8° |
| C12 | C13 | C14 | H10 | 118.1° | 120.2° |
| C12 | C13 | C14 | N16 | 172.0° | 125.8° |
| C12 | C13 | C14 | C20 | 8.0° | 55.0° |
| C13 | C12 | C11 | H2 | 0.2° | 2.2° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C8 | 179.6° | 154.2° |
| C11 | C12 | C13 | C14 | 79.3° | 128.6° |
| C12 | C11 | C10 | H8 | 0.4° | 26.5° |
| C11 | C12 | C13 | H10 | 38.7° | 8.4° |
| C11 | C10 | C8 | H8 | 180.0° | 179.3° |
| C11 | C10 | C8 | C7 | 179.7° | 178.8° |
| C11 | C10 | C8 | C9 | 0.3° | 1.5° |
| C10 | C11 | C12 | H9 | 0.3° | 2.9° |
| C10 | C8 | C7 | C9 | 179.4° | 179.6° |
| C10 | C8 | C7 | C3 | 105.5° | 130.8° |
| C8 | C10 | C11 | H2 | 0.5° | 25.8° |
| C10 | C8 | C7 | H3 | 14.9° | 10.6° |
| C10 | C8 | C7 | H4 | 134.2° | 109.0° |
| C10 | C8 | C9 | H5 | 180.0° | 90.4° |
| C10 | C8 | C9 | H6 | 60.0° | 29.7° |
| C10 | C8 | C9 | H7 | 60.0° | 149.6° |
| C13 | C14 | N16 | C20 | 180.0° | 179.2° |
| C13 | C14 | N16 | C17 | 178.7° | 179.1° |
| C13 | C14 | C20 | C19 | 180.0° | 152.4° |
| C14 | C13 | C12 | H9 | 100.6° | 50.7° |
| C13 | C14 | C20 | H13 | 58.2° | 32.3° |
| C13 | C14 | C20 | H14 | 58.3° | 87.4° |
| C8 | C7 | C3 | H3 | 120.4° | 120.2° |
| C8 | C7 | C3 | H4 | 120.4° | 120.2° |
| C8 | C7 | C3 | C4 | 81.1° | 38.0° |
| C8 | C7 | C3 | C2 | 99.4° | 142.2° |
| C8 | C7 | H3 | H4 | 118.9° | 119.6° |
| C7 | C8 | C9 | H5 | 0.7° | 90.0° |
| C7 | C8 | C9 | H6 | 119.4° | 150.0° |
| C7 | C8 | C9 | H7 | 120.7° | 30.1° |
| C7 | C8 | C10 | H8 | 0.4° | 0.5° |
| C3 | C7 | C8 | C9 | 75.2° | 48.9° |
| C7 | C3 | C4 | C2 | 179.4° | 179.8° |
| C7 | C3 | C4 | C5 | 179.2° | 179.6° |
| C7 | C3 | C2 | C1 | 179.9° | 179.9° |
| C7 | C3 | C4 | H1 | 0.8° | 0.2° |
| C3 | C7 | H3 | H4 | 118.8° | 119.6° |
| C7 | C3 | C2 | H12 | 0.1° | 0.4° |
| C9 | C8 | C7 | H3 | 164.5° | 169.1° |
| C9 | C8 | C7 | H4 | 45.2° | 71.3° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C8 | C9 | H5 | H7 | 120.0° | 120.1° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C9 | C8 | C10 | H8 | 179.7° | 179.1° |
| C43 | C42 | C40 | H37 | 120.1° | 120.0° |
| C43 | C42 | C40 | H38 | 120.1° | 120.0° |
| C43 | C42 | C40 | C39 | 95.1° | 180.0° |
| C43 | C42 | C40 | H35 | 25.2° | 60.0° |
| C43 | C42 | C40 | H36 | 144.6° | 60.0° |
| C43 | C42 | H37 | H38 | 119.7° | 120.0° |
| C42 | C43 | H39 | H40 | 119.5° | 120.0° |
| C42 | C43 | C44 | H41 | 50.4° | 59.9° |
| C42 | C43 | C44 | H42 | 69.0° | 60.0° |
| C42 | C40 | C39 | H35 | 120.3° | 120.0° |
| C42 | C40 | C39 | H36 | 120.3° | 120.0° |
| C42 | C40 | C39 | O30 | 100.0° | 180.0° |
| C42 | C40 | C39 | O41 | 79.9° | 0.0° |
| C42 | C40 | H35 | H36 | 119.0° | 120.0° |
| C40 | C42 | H37 | H38 | 119.6° | 120.0° |
| C40 | C42 | C43 | H39 | 174.5° | 60.0° |
| C40 | C42 | C43 | H40 | 54.8° | 60.0° |
| C40 | C39 | O30 | O41 | 179.9° | 180.0° |
| C40 | C39 | O30 | C26 | 176.8° | 180.0° |
| C39 | C40 | H35 | H36 | 119.0° | 120.0° |
| C39 | C40 | C42 | H37 | 144.8° | 60.0° |
| C39 | C40 | C42 | H38 | 25.0° | 60.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.5° | 0.3° |
| C3 | C4 | C5 | N31 | 179.3° | 179.5° |
| C3 | C4 | C5 | C6 | 2.1° | 0.4° |
| C4 | C3 | C7 | H3 | 39.2° | 82.2° |
| C4 | C3 | C7 | H4 | 158.5° | 158.2° |
| C4 | C3 | C2 | H12 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.2° |
| C3 | C2 | C1 | H12 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 0.4° | 0.6° |
| C3 | C2 | C1 | O34 | 179.9° | 179.8° |
| C2 | C3 | C4 | H1 | 178.7° | 180.0° |
| C2 | C3 | C7 | H3 | 140.2° | 97.6° |
| C2 | C3 | C7 | H4 | 20.9° | 22.0° |
| N16 | C14 | C20 | C19 | 0.0° | 28.4° |
| C14 | N16 | C17 | O21 | 179.2° | 167.9° |
| C14 | N16 | C17 | O18 | 0.9° | 12.1° |
| N16 | C14 | C13 | H10 | 53.9° | 114.0° |
| N16 | C14 | C20 | H13 | 121.8° | 148.5° |
| N16 | C14 | C20 | H14 | 121.8° | 91.8° |
| C20 | C14 | N16 | C17 | 1.2° | 0.1° |
| C14 | C20 | C19 | H13 | 121.8° | 120.1° |
| C14 | C20 | C19 | H14 | 121.8° | 120.2° |
| C14 | C20 | C19 | O18 | 1.4° | 44.2° |
| C14 | C20 | C19 | C22 | 125.3° | 163.9° |
| C20 | C14 | C13 | H10 | 126.1° | 65.2° |
| C14 | C20 | C19 | H11 | 118.9° | 75.7° |
| C14 | C20 | H13 | H14 | 114.2° | 119.8° |
| N16 | C17 | O21 | O18 | 179.9° | 180.0° |
| N16 | C17 | O18 | C19 | 0.8° | 8.7° |
| C4 | C5 | N31 | C6 | 177.4° | 179.9° |
| C4 | C5 | C6 | C1 | 2.0° | 0.0° |
| C4 | C5 | N31 | C35 | 87.8° | 178.9° |
| C4 | C5 | N31 | C28 | 91.6° | 1.1° |
| C4 | C5 | C6 | CL33 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 1.2° | 0.5° |
| C2 | C1 | C6 | O34 | 179.7° | 179.6° |
| C2 | C1 | O34 | C36 | 91.8° | 0.5° |
| C2 | C1 | C6 | CL33 | 179.9° | 179.6° |
| C20 | C19 | O18 | C17 | 1.9° | 36.9° |
| C20 | C19 | O18 | C22 | 128.1° | 120.2° |
| C20 | C19 | O18 | H11 | 117.0° | 120.5° |
| C20 | C19 | C22 | H11 | 116.0° | 120.5° |
| C20 | C19 | C22 | C23 | 73.3° | 105.7° |
| C20 | C19 | C22 | C24 | 166.6° | 134.1° |
| C19 | C20 | H13 | H14 | 114.2° | 119.8° |
| C20 | C19 | C22 | H15 | 47.4° | 14.4° |
| C39 | O30 | C26 | C25 | 97.5° | 150.0° |
| C39 | O30 | C26 | C27 | 137.3° | 89.6° |
| C39 | O30 | C26 | H20 | 19.6° | 30.2° |
| O30 | C39 | C40 | H35 | 20.4° | 60.0° |
| O30 | C39 | C40 | H36 | 139.7° | 60.0° |
| O41 | C39 | O30 | C26 | 3.2° | 0.0° |
| O41 | C39 | C40 | H35 | 159.7° | 120.0° |
| O41 | C39 | C40 | H36 | 40.4° | 120.0° |
| O21 | C17 | O18 | C19 | 179.1° | 171.3° |
| C17 | O18 | C19 | C22 | 126.2° | 157.2° |
| C17 | O18 | C19 | H11 | 118.9° | 83.5° |
| O30 | C26 | C25 | C38 | 50.9° | 114.4° |
| O30 | C26 | C25 | C27 | 126.1° | 120.1° |
| O30 | C26 | C25 | H20 | 117.8° | 119.7° |
| O30 | C26 | C27 | H20 | 118.5° | 119.7° |
| O30 | C26 | C27 | C28 | 58.7° | 2.4° |
| O30 | C26 | C25 | C23 | 91.1° | 31.0° |
| O30 | C26 | C25 | O29 | 154.7° | 97.9° |
| O30 | C26 | C27 | H21 | 61.6° | 122.5° |
| O30 | C26 | C27 | H22 | 178.9° | 117.7° |
| N31 | C5 | C6 | C1 | 179.6° | 179.8° |
| C5 | N31 | C35 | C28 | 179.3° | 180.0° |
| N31 | C5 | C6 | CL33 | 1.8° | 0.2° |
| C5 | N31 | C28 | C27 | 0.5° | 179.8° |
| C5 | N31 | C28 | O32 | 180.0° | 0.1° |
| N31 | C5 | C4 | H1 | 0.7° | 0.3° |
| C5 | N31 | C35 | H23 | 180.0° | 59.6° |
| C5 | N31 | C35 | H24 | 60.0° | 179.5° |
| C5 | N31 | C35 | H25 | 60.0° | 60.5° |
| C5 | C6 | C1 | CL33 | 178.7° | 180.0° |
| C5 | C6 | C1 | O34 | 179.1° | 180.0° |
| C6 | C5 | N31 | C35 | 89.5° | 1.0° |
| C6 | C5 | N31 | C28 | 91.0° | 179.0° |
| C6 | C5 | C4 | H1 | 177.9° | 179.8° |
| C6 | C1 | O34 | C36 | 87.9° | 180.0° |
| C6 | C1 | C2 | H12 | 179.6° | 179.8° |
| O34 | C1 | C6 | CL33 | 0.4° | 0.0° |
| O34 | C1 | C2 | H12 | 0.2° | 0.2° |
| C1 | O34 | C36 | H26 | 180.0° | 179.9° |
| C1 | O34 | C36 | H27 | 60.0° | 60.0° |
| C1 | O34 | C36 | H28 | 60.0° | 60.0° |
| C35 | N31 | C28 | C27 | 179.9° | 0.2° |
| C35 | N31 | C28 | O32 | 0.7° | 179.9° |
| N31 | C35 | H23 | H24 | 120.0° | 119.9° |
| N31 | C35 | H23 | H25 | 120.0° | 120.0° |
| N31 | C35 | H24 | H25 | 120.0° | 120.0° |
| O34 | C36 | H26 | H27 | 120.0° | 119.9° |
| O34 | C36 | H26 | H28 | 120.0° | 120.0° |
| O34 | C36 | H27 | H28 | 120.0° | 120.1° |
| N31 | C28 | C27 | C26 | 114.9° | 140.1° |
| N31 | C28 | C27 | O32 | 179.5° | 179.9° |
| N31 | C28 | C27 | H21 | 5.4° | 99.9° |
| N31 | C28 | C27 | H22 | 124.9° | 20.1° |
| C28 | N31 | C35 | H23 | 0.7° | 120.4° |
| C28 | N31 | C35 | H24 | 119.3° | 0.5° |
| C28 | N31 | C35 | H25 | 120.6° | 119.5° |
| O18 | C19 | C22 | H11 | 115.6° | 118.9° |
| O18 | C19 | C22 | C23 | 158.3° | 133.7° |
| O18 | C19 | C22 | C24 | 38.2° | 13.5° |
| O18 | C19 | C20 | H13 | 120.3° | 164.3° |
| O18 | C19 | C20 | H14 | 123.2° | 76.0° |
| O18 | C19 | C22 | H15 | 81.0° | 106.2° |
| C19 | C22 | C23 | C25 | 105.3° | 129.5° |
| C19 | C22 | C23 | C24 | 121.3° | 120.1° |
| C19 | C22 | C23 | H15 | 120.5° | 120.1° |
| C19 | C22 | C24 | H15 | 119.1° | 119.7° |
| C19 | C22 | C23 | O29 | 174.5° | 164.6° |
| C22 | C19 | C20 | H13 | 112.9° | 76.0° |
| C22 | C19 | C20 | H14 | 3.5° | 43.7° |
| C19 | C22 | C23 | H16 | 41.8° | 14.6° |
| C19 | C22 | C24 | H17 | 180.0° | 60.0° |
| C19 | C22 | C24 | H18 | 60.0° | 180.0° |
| C19 | C22 | C24 | H19 | 60.0° | 60.0° |
| C38 | C25 | C26 | C23 | 142.0° | 145.5° |
| C38 | C25 | C26 | O29 | 154.3° | 147.7° |
| C38 | C25 | C26 | C27 | 75.1° | 5.7° |
| C38 | C25 | C23 | O29 | 104.0° | 106.7° |
| C38 | C25 | C23 | C22 | 1.0° | 0.3° |
| C38 | C25 | C23 | H16 | 148.1° | 144.6° |
| C38 | C25 | C26 | H20 | 168.7° | 125.9° |
| C25 | C38 | H32 | H33 | 120.0° | 120.0° |
| C25 | C38 | H32 | H34 | 120.0° | 120.0° |
| C25 | C38 | H33 | H34 | 120.0° | 120.1° |
| C25 | C26 | C27 | H20 | 116.4° | 120.2° |
| C25 | C26 | C27 | C28 | 176.2° | 117.7° |
| C26 | C25 | C23 | O29 | 108.1° | 108.7° |
| C26 | C25 | C23 | C22 | 146.9° | 144.3° |
| C26 | C25 | C23 | H16 | 0.2° | 0.0° |
| C25 | C26 | C27 | H21 | 63.6° | 2.4° |
| C25 | C26 | C27 | H22 | 55.9° | 122.2° |
| C26 | C25 | C38 | H32 | 180.0° | 172.5° |
| C26 | C25 | C38 | H33 | 60.0° | 52.5° |
| C26 | C25 | C38 | H34 | 60.0° | 67.6° |
| C26 | C27 | C28 | H21 | 120.3° | 120.0° |
| C26 | C27 | C28 | H22 | 120.3° | 120.0° |
| C26 | C27 | C28 | O32 | 65.7° | 39.8° |
| C27 | C26 | C25 | C23 | 142.8° | 151.1° |
| C27 | C26 | C25 | O29 | 79.2° | 142.0° |
| C26 | C27 | H21 | H22 | 119.2° | 119.8° |
| C28 | C27 | C26 | H20 | 59.8° | 122.1° |
| C28 | C27 | H21 | H22 | 119.2° | 120.1° |
| O32 | C28 | C27 | H21 | 174.1° | 80.2° |
| O32 | C28 | C27 | H22 | 54.6° | 159.8° |
| C25 | C23 | C22 | O29 | 69.1° | 66.0° |
| C25 | C23 | C22 | H16 | 147.1° | 144.1° |
| C25 | C23 | C22 | C24 | 133.4° | 110.4° |
| C25 | C23 | O29 | H16 | 104.1° | 103.7° |
| C25 | C23 | C22 | H15 | 15.2° | 9.4° |
| C23 | C25 | C26 | H20 | 26.7° | 88.7° |
| C23 | C25 | C38 | H32 | 36.3° | 42.0° |
| C23 | C25 | C38 | H33 | 156.3° | 161.9° |
| C23 | C25 | C38 | H34 | 83.7° | 78.0° |
| O29 | C25 | C26 | H20 | 36.9° | 21.8° |
| O29 | C25 | C38 | H32 | 24.4° | 24.2° |
| O29 | C25 | C38 | H33 | 95.6° | 95.8° |
| O29 | C25 | C38 | H34 | 144.4° | 144.2° |
| C23 | C22 | C24 | H15 | 118.4° | 119.8° |
| C22 | C23 | O29 | H16 | 142.9° | 149.2° |
| C23 | C22 | C19 | H11 | 42.7° | 14.8° |
| C23 | C22 | C24 | H17 | 57.5° | 60.4° |
| C23 | C22 | C24 | H18 | 177.5° | 59.6° |
| C23 | C22 | C24 | H19 | 62.5° | 179.6° |
| C24 | C22 | C23 | O29 | 64.2° | 44.4° |
| C24 | C22 | C19 | H11 | 77.4° | 105.3° |
| C24 | C22 | C23 | H16 | 79.5° | 105.5° |
| C22 | C24 | H17 | H18 | 120.0° | 120.1° |
| C22 | C24 | H17 | H19 | 120.0° | 120.0° |
| C22 | C24 | H18 | H19 | 120.0° | 120.0° |
| O29 | C23 | C22 | H15 | 54.0° | 75.4° |
| H2 | C11 | C10 | H8 | 179.5° | 153.5° |
| H2 | C11 | C12 | H9 | 179.7° | 177.1° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H9 | C12 | C13 | H10 | 141.3° | 170.9° |
| H11 | C19 | C20 | H13 | 2.8° | 44.3° |
| H11 | C19 | C20 | H14 | 119.3° | 164.1° |
| H11 | C19 | C22 | H15 | 163.4° | 134.9° |
| H15 | C22 | C23 | H16 | 162.3° | 134.7° |
| H15 | C22 | C24 | H17 | 60.9° | 179.7° |
| H15 | C22 | C24 | H18 | 59.1° | 60.2° |
| H15 | C22 | C24 | H19 | 179.1° | 59.7° |
| H17 | C24 | H18 | H19 | 120.0° | 119.9° |
| H20 | C26 | C27 | H21 | 179.9° | 117.8° |
| H20 | C26 | C27 | H22 | 60.5° | 2.0° |
| H23 | C35 | H24 | H25 | 120.0° | 120.0° |
| H26 | C36 | H27 | H28 | 120.0° | 120.0° |
| H29 | C37 | H30 | H31 | 120.0° | 120.0° |
| H32 | C38 | H33 | H34 | 120.0° | 120.0° |
| H35 | C40 | C42 | H37 | 94.9° | 180.0° |
| H35 | C40 | C42 | H38 | 145.3° | 60.0° |
| H36 | C40 | C42 | H37 | 24.4° | 60.0° |
| H36 | C40 | C42 | H38 | 95.3° | 180.0° |
| H37 | C42 | C43 | H39 | 65.4° | 180.0° |
| H37 | C42 | C43 | H40 | 175.0° | 60.0° |
| H38 | C42 | C43 | H39 | 54.4° | 60.0° |
| H38 | C42 | C43 | H40 | 65.3° | 180.0° |
| H39 | C43 | C44 | H41 | 170.6° | NaN° |
| H39 | C43 | C44 | H42 | 51.1° | 60.0° |
| H40 | C43 | C44 | H41 | 69.7° | 60.0° |
| H40 | C43 | C44 | H42 | 170.8° | 180.0° |
