A1CA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| F48 | C47 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C46 | C47 | doub | 1.38Å | 1.37Å | Aromatic |
| C46 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| O5 | C4 | doub | 1.21Å | 1.21Å | |
| C47 | C41 | sing | 1.39Å | 1.38Å | Aromatic |
| C37 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C37 | N28 | sing | 1.39Å | 1.39Å | |
| C32 | N31 | sing | 1.39Å | 1.38Å | |
| O39 | C38 | doub | 1.21Å | 1.21Å | |
| C22 | C17 | sing | 1.53Å | 1.54Å | |
| C22 | N23 | sing | 1.47Å | 1.46Å | |
| C45 | C44 | sing | 1.51Å | 1.51Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C44 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N14 | C6 | sing | 1.47Å | 1.45Å | |
| N14 | C15 | sing | 1.35Å | 1.33Å | |
| C38 | N19 | sing | 1.35Å | 1.35Å | |
| C38 | C40 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C24 | N23 | sing | 1.35Å | 1.33Å | |
| C24 | C26 | sing | 1.51Å | 1.51Å | |
| N19 | C18 | sing | 1.47Å | 1.46Å | |
| C4 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C41 | C40 | sing | 1.51Å | 1.51Å | |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| N28 | C27 | sing | 1.46Å | 1.46Å | |
| N28 | C29 | sing | 1.35Å | 1.38Å | |
| N31 | C29 | sing | 1.35Å | 1.36Å | |
| C15 | O16 | doub | 1.21Å | 1.22Å | |
| C8 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C43 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| C29 | O30 | doub | 1.22Å | 1.22Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.08Å | 1.08Å | |
| C34 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H33 | sing | 1.08Å | 1.08Å | |
| C36 | H34 | sing | 1.08Å | 1.08Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | H37 | sing | 1.08Å | 1.08Å | |
| C43 | H38 | sing | 1.08Å | 1.08Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.09Å | 1.10Å | |
| C45 | H41 | sing | 1.09Å | 1.10Å | |
| C46 | H42 | sing | 1.08Å | 1.08Å | |
| C9 | H43 | sing | 1.09Å | 1.10Å | |
| C9 | H44 | sing | 1.09Å | 1.10Å | |
| N14 | H45 | sing | 0.97Å | 1.00Å | |
| N23 | H46 | sing | 0.97Å | 1.00Å | |
| N31 | H47 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C35 | C36 | 120.9° | 120.3° |
| C35 | C34 | C33 | 120.9° | 120.3° |
| C35 | C34 | H32 | 119.6° | 119.9° |
| C34 | C35 | H33 | 119.6° | 119.9° |
| C35 | C36 | C37 | 118.3° | 119.9° |
| C36 | C35 | H33 | 119.6° | 119.9° |
| C35 | C36 | H34 | 120.9° | 120.1° |
| C34 | C33 | C32 | 118.3° | 119.8° |
| C34 | C33 | H31 | 120.9° | 120.1° |
| C33 | C34 | H32 | 119.6° | 119.8° |
| C36 | C37 | C32 | 120.8° | 119.9° |
| C36 | C37 | N28 | 132.5° | 133.3° |
| C37 | C36 | H34 | 120.9° | 120.0° |
| C33 | C32 | C37 | 120.9° | 119.9° |
| C33 | C32 | N31 | 132.1° | 133.3° |
| C32 | C33 | H31 | 120.8° | 120.1° |
| F48 | C47 | C46 | 118.7° | 120.0° |
| F48 | C47 | C41 | 117.9° | 120.0° |
| C22 | C21 | C20 | 110.2° | 109.3° |
| C21 | C22 | C17 | 110.9° | 109.6° |
| C21 | C22 | N23 | 110.4° | 109.5° |
| C22 | C21 | H12 | 109.3° | 109.5° |
| C22 | C21 | H13 | 109.3° | 109.5° |
| C21 | C22 | H14 | 107.7° | 109.4° |
| C21 | C20 | N19 | 110.7° | 108.7° |
| C21 | C20 | H10 | 109.2° | 109.6° |
| C21 | C20 | H11 | 109.2° | 109.7° |
| C20 | C21 | H12 | 109.3° | 109.5° |
| C20 | C21 | H13 | 109.3° | 109.5° |
| C47 | C46 | C44 | 119.6° | 120.0° |
| C46 | C47 | C41 | 123.4° | 119.9° |
| C47 | C46 | H42 | 120.2° | 120.0° |
| C46 | C44 | C45 | 120.8° | 120.0° |
| C46 | C44 | C43 | 118.2° | 120.0° |
| C44 | C46 | H42 | 120.2° | 120.0° |
| O25 | C24 | N23 | 122.5° | 120.0° |
| O25 | C24 | C26 | 121.6° | 120.0° |
| O5 | C4 | C6 | 119.8° | 120.0° |
| O5 | C4 | N2 | 121.7° | 120.0° |
| C47 | C41 | C40 | 121.6° | 120.0° |
| C47 | C41 | C42 | 116.7° | 120.0° |
| C32 | C37 | N28 | 106.7° | 106.8° |
| C37 | C32 | N31 | 107.0° | 106.8° |
| C37 | N28 | C27 | 126.5° | 125.8° |
| C37 | N28 | C29 | 109.5° | 108.3° |
| C32 | N31 | C29 | 110.1° | 108.4° |
| C32 | N31 | H47 | 125.0° | 125.8° |
| O39 | C38 | N19 | 122.0° | 120.0° |
| O39 | C38 | C40 | 121.1° | 120.0° |
| C17 | C22 | N23 | 111.7° | 109.5° |
| C22 | C17 | C15 | 110.6° | 109.5° |
| C22 | C17 | C18 | 110.8° | 109.3° |
| C22 | C17 | H9 | 107.4° | 109.5° |
| C17 | C22 | H14 | 107.5° | 109.4° |
| C22 | N23 | C24 | 122.9° | 120.0° |
| N23 | C22 | H14 | 108.5° | 109.5° |
| C22 | N23 | H46 | 118.5° | 120.0° |
| C45 | C44 | C43 | 121.0° | 120.0° |
| C44 | C45 | H39 | 109.5° | 109.4° |
| C44 | C45 | H40 | 109.4° | 109.5° |
| C44 | C45 | H41 | 109.5° | 109.5° |
| C20 | N19 | C38 | 121.8° | 120.6° |
| C20 | N19 | C18 | 114.3° | 118.7° |
| N19 | C20 | H10 | 109.1° | 109.5° |
| N19 | C20 | H11 | 109.1° | 109.6° |
| C44 | C43 | C42 | 121.3° | 120.1° |
| C44 | C43 | H38 | 119.4° | 120.0° |
| C6 | C7 | C8 | 114.1° | 109.4° |
| C7 | C6 | N14 | 111.0° | 109.5° |
| C7 | C6 | C4 | 109.1° | 109.5° |
| C7 | C6 | H1 | 109.8° | 109.5° |
| C6 | C7 | H2 | 108.3° | 109.4° |
| C6 | C7 | H3 | 108.3° | 109.5° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C7 | C8 | C13 | 111.8° | 109.5° |
| C8 | C7 | H2 | 108.3° | 109.5° |
| C8 | C7 | H3 | 108.3° | 109.5° |
| C7 | C8 | H4 | 107.9° | 109.5° |
| C6 | N14 | C15 | 122.7° | 120.0° |
| N14 | C6 | C4 | 106.1° | 109.4° |
| N14 | C6 | H1 | 111.0° | 109.4° |
| C6 | N14 | H45 | 118.7° | 120.0° |
| N14 | C15 | C17 | 115.2° | 120.0° |
| N14 | C15 | O16 | 123.1° | 120.0° |
| C15 | N14 | H45 | 118.6° | 120.0° |
| N19 | C38 | C40 | 116.9° | 120.0° |
| C38 | N19 | C18 | 123.9° | 120.7° |
| C38 | C40 | C41 | 111.8° | 109.5° |
| C38 | C40 | H35 | 108.9° | 109.5° |
| C38 | C40 | H36 | 108.9° | 109.5° |
| C8 | C9 | C10 | 112.1° | 109.5° |
| C9 | C8 | C13 | 109.2° | 109.5° |
| C9 | C8 | H4 | 108.0° | 109.5° |
| C8 | C9 | H43 | 108.8° | 109.4° |
| C8 | C9 | H44 | 108.8° | 109.5° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C9 | C10 | H5 | 109.0° | 109.5° |
| C9 | C10 | H6 | 109.0° | 109.5° |
| C10 | C9 | H43 | 108.8° | 109.4° |
| C10 | C9 | H44 | 108.8° | 109.5° |
| C15 | C17 | C18 | 112.8° | 109.5° |
| C17 | C15 | O16 | 121.7° | 120.0° |
| C15 | C17 | H9 | 107.6° | 109.5° |
| C17 | C18 | N19 | 110.5° | 108.8° |
| C18 | C17 | H9 | 107.5° | 109.5° |
| C17 | C18 | H24 | 109.2° | 109.6° |
| C17 | C18 | H25 | 109.2° | 109.6° |
| N23 | C24 | C26 | 115.9° | 120.0° |
| C24 | N23 | H46 | 118.5° | 120.0° |
| C24 | C26 | C27 | 111.6° | 109.5° |
| C24 | C26 | H15 | 108.9° | 109.4° |
| C24 | C26 | H16 | 109.0° | 109.5° |
| N19 | C18 | H24 | 109.2° | 109.6° |
| N19 | C18 | H25 | 109.2° | 109.7° |
| C6 | C4 | N2 | 118.5° | 120.0° |
| C4 | C6 | H1 | 109.8° | 109.5° |
| C4 | N2 | C1 | 122.3° | 120.0° |
| C4 | N2 | C3 | 121.7° | 120.0° |
| C40 | C41 | C42 | 121.7° | 120.0° |
| C41 | C40 | H35 | 108.9° | 109.4° |
| C41 | C40 | H36 | 108.9° | 109.4° |
| C41 | C42 | C43 | 120.9° | 120.0° |
| C41 | C42 | H37 | 119.6° | 120.0° |
| C27 | N28 | C29 | 123.9° | 125.9° |
| N28 | C27 | C26 | 112.0° | 109.5° |
| N28 | C27 | H26 | 108.8° | 109.5° |
| N28 | C27 | H27 | 108.8° | 109.5° |
| N28 | C29 | N31 | 106.7° | 109.7° |
| N28 | C29 | O30 | 125.7° | 125.1° |
| N31 | C29 | O30 | 127.6° | 125.1° |
| C29 | N31 | H47 | 124.9° | 125.8° |
| C8 | C13 | C12 | 112.0° | 109.5° |
| C13 | C8 | H4 | 108.0° | 109.5° |
| C8 | C13 | H7 | 108.8° | 109.5° |
| C8 | C13 | H8 | 108.9° | 109.5° |
| C10 | C11 | C12 | 111.1° | 109.4° |
| C11 | C10 | H5 | 108.9° | 109.4° |
| C11 | C10 | H6 | 109.0° | 109.5° |
| C10 | C11 | H20 | 109.1° | 109.5° |
| C10 | C11 | H21 | 109.0° | 109.5° |
| C27 | C26 | H15 | 109.0° | 109.5° |
| C27 | C26 | H16 | 108.9° | 109.5° |
| C26 | C27 | H26 | 108.8° | 109.5° |
| C26 | C27 | H27 | 108.9° | 109.4° |
| C43 | C42 | H37 | 119.6° | 120.0° |
| C42 | C43 | H38 | 119.4° | 119.9° |
| C1 | N2 | C3 | 115.9° | 120.0° |
| N2 | C1 | H17 | 109.5° | 109.5° |
| N2 | C1 | H18 | 109.5° | 109.5° |
| N2 | C1 | H19 | 109.5° | 109.5° |
| N2 | C3 | H28 | 109.5° | 109.5° |
| N2 | C3 | H29 | 109.4° | 109.5° |
| N2 | C3 | H30 | 109.5° | 109.4° |
| C13 | C12 | C11 | 111.3° | 109.5° |
| C12 | C13 | H7 | 108.8° | 109.4° |
| C12 | C13 | H8 | 108.8° | 109.5° |
| C13 | C12 | H22 | 109.0° | 109.5° |
| C13 | C12 | H23 | 109.0° | 109.5° |
| C12 | C11 | H20 | 109.1° | 109.5° |
| C12 | C11 | H21 | 109.1° | 109.4° |
| C11 | C12 | H22 | 109.0° | 109.5° |
| C11 | C12 | H23 | 109.0° | 109.4° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.4° | 109.6° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.4° | 109.4° |
| H17 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.4° |
| H24 | C18 | H25 | 109.5° | 109.6° |
| H26 | C27 | H27 | 109.5° | 109.5° |
| H28 | C3 | H29 | 109.5° | 109.5° |
| H28 | C3 | H30 | 109.5° | 109.5° |
| H29 | C3 | H30 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.4° | 109.5° |
| H39 | C45 | H40 | 109.5° | 109.5° |
| H39 | C45 | H41 | 109.4° | 109.5° |
| H40 | C45 | H41 | 109.5° | 109.5° |
| H43 | C9 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C35 | C36 | H33 | 180.0° | 180.0° |
| C35 | C34 | C33 | H32 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.0° | 0.2° |
| C35 | C34 | C33 | C32 | 0.0° | 0.0° |
| C35 | C34 | C33 | H31 | 180.0° | 180.0° |
| C34 | C35 | C36 | H34 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 0.1° | 0.0° |
| C35 | C36 | C37 | H34 | 180.0° | 179.8° |
| C35 | C36 | C37 | C32 | 0.0° | 0.3° |
| C35 | C36 | C37 | N28 | 179.0° | 179.9° |
| C36 | C35 | C34 | H32 | 179.9° | 180.0° |
| C34 | C33 | C32 | H31 | 180.0° | 180.0° |
| C34 | C33 | C32 | C37 | 0.0° | 0.2° |
| C34 | C33 | C32 | N31 | 179.1° | 180.0° |
| C33 | C34 | C35 | H33 | 180.0° | 180.0° |
| C36 | C37 | C32 | C33 | 0.0° | 0.3° |
| C36 | C37 | C32 | N28 | 179.2° | 179.8° |
| C36 | C37 | C32 | N31 | 179.4° | 179.8° |
| C36 | C37 | N28 | C27 | 2.2° | 0.4° |
| C36 | C37 | N28 | C29 | 179.2° | 179.6° |
| C37 | C36 | C35 | H33 | 180.0° | 179.8° |
| C33 | C32 | C37 | N31 | 179.3° | 179.9° |
| C33 | C32 | C37 | N28 | 179.2° | 179.8° |
| C33 | C32 | N31 | C29 | 179.1° | 180.0° |
| C32 | C33 | C34 | H32 | 179.9° | 180.0° |
| C33 | C32 | N31 | H47 | 0.8° | 0.2° |
| F48 | C47 | C46 | C41 | 178.4° | 179.5° |
| F48 | C47 | C46 | C44 | 178.4° | 180.0° |
| F48 | C47 | C41 | C40 | 1.8° | 0.2° |
| F48 | C47 | C41 | C42 | 178.4° | 180.0° |
| F48 | C47 | C46 | H42 | 1.6° | 0.4° |
| C22 | C21 | C20 | H12 | 120.1° | 119.9° |
| C22 | C21 | C20 | H13 | 120.1° | 120.0° |
| C21 | C22 | C17 | N23 | 123.6° | 120.0° |
| C21 | C22 | C17 | H14 | 117.5° | 120.0° |
| C21 | C22 | N23 | H14 | 117.8° | 119.9° |
| C22 | C21 | C20 | N19 | 55.9° | 54.7° |
| C21 | C22 | C17 | C15 | 179.7° | 178.7° |
| C21 | C22 | C17 | C18 | 54.0° | 61.4° |
| C21 | C22 | N23 | C24 | 93.0° | 85.0° |
| C21 | C22 | C17 | H9 | 63.1° | 58.5° |
| C22 | C21 | C20 | H10 | 176.1° | 174.4° |
| C22 | C21 | C20 | H11 | 64.3° | 65.2° |
| C22 | C21 | H12 | H13 | 119.7° | 120.1° |
| C21 | C22 | N23 | H46 | 87.0° | 95.1° |
| C20 | C21 | C22 | C17 | 54.9° | 61.4° |
| C20 | C21 | C22 | N23 | 69.4° | 58.6° |
| C21 | C20 | N19 | H10 | 120.2° | 119.8° |
| C21 | C20 | N19 | H11 | 120.2° | 119.9° |
| C21 | C20 | N19 | C38 | 122.8° | 126.4° |
| C21 | C20 | N19 | C18 | 57.9° | 53.7° |
| C21 | C20 | H10 | H11 | 119.4° | 120.5° |
| C20 | C21 | H12 | H13 | 119.7° | 120.1° |
| C20 | C21 | C22 | H14 | 172.3° | 178.6° |
| C47 | C46 | C44 | H42 | 180.0° | 179.6° |
| C47 | C46 | C44 | C45 | 179.8° | 179.7° |
| C47 | C46 | C44 | C43 | 0.0° | 0.2° |
| C46 | C47 | C41 | C40 | 179.7° | 179.7° |
| C46 | C47 | C41 | C42 | 0.1° | 0.5° |
| C44 | C46 | C47 | C41 | 0.0° | 0.5° |
| C46 | C44 | C45 | C43 | 179.8° | 180.0° |
| C46 | C44 | C43 | C42 | 0.0° | 0.0° |
| C46 | C44 | C43 | H38 | 179.9° | 180.0° |
| C46 | C44 | C45 | H39 | 89.9° | 90.0° |
| C46 | C44 | C45 | H40 | 150.1° | 30.0° |
| C46 | C44 | C45 | H41 | 30.1° | 150.0° |
| O25 | C24 | N23 | C22 | 1.5° | 0.0° |
| O25 | C24 | N23 | C26 | 179.8° | 180.0° |
| O25 | C24 | C26 | C27 | 73.1° | 0.0° |
| O25 | C24 | C26 | H15 | 47.2° | 120.0° |
| O25 | C24 | C26 | H16 | 166.6° | 120.0° |
| O25 | C24 | N23 | H46 | 178.5° | 180.0° |
| O5 | C4 | C6 | C7 | 64.0° | 100.3° |
| O5 | C4 | C6 | N14 | 55.7° | 19.7° |
| O5 | C4 | C6 | N2 | 178.9° | 179.7° |
| O5 | C4 | N2 | C1 | 1.6° | 0.3° |
| O5 | C4 | N2 | C3 | 178.2° | 179.7° |
| O5 | C4 | C6 | H1 | 175.7° | 139.7° |
| C47 | C41 | C40 | C38 | 74.6° | 80.3° |
| C47 | C41 | C40 | C42 | 179.8° | 179.7° |
| C47 | C41 | C42 | C43 | 0.1° | 0.3° |
| C47 | C41 | C40 | H35 | 165.1° | 159.7° |
| C47 | C41 | C40 | H36 | 45.8° | 39.8° |
| C47 | C41 | C42 | H37 | 179.9° | 179.7° |
| C41 | C47 | C46 | H42 | 179.9° | 179.9° |
| C32 | C37 | N28 | C27 | 176.9° | 179.9° |
| C32 | C37 | N28 | C29 | 0.1° | 0.2° |
| C37 | C32 | N31 | C29 | 0.1° | 0.1° |
| C37 | C32 | C33 | H31 | 180.0° | 179.8° |
| C32 | C37 | C36 | H34 | 179.9° | 179.9° |
| C37 | C32 | N31 | H47 | 179.9° | 180.0° |
| N28 | C37 | C32 | N31 | 0.1° | 0.0° |
| C37 | N28 | C27 | C29 | 176.6° | 180.0° |
| C37 | N28 | C29 | N31 | 0.1° | 0.3° |
| C37 | N28 | C27 | C26 | 94.3° | 90.0° |
| C37 | N28 | C29 | O30 | 179.3° | 180.0° |
| C37 | N28 | C27 | H26 | 145.3° | 30.0° |
| C37 | N28 | C27 | H27 | 26.1° | 150.1° |
| N28 | C37 | C36 | H34 | 1.1° | 0.1° |
| C32 | N31 | C29 | N28 | 0.0° | 0.2° |
| C32 | N31 | C29 | H47 | 180.0° | 179.9° |
| C32 | N31 | C29 | O30 | 179.2° | 180.0° |
| N31 | C32 | C33 | H31 | 0.9° | 0.0° |
| O39 | C38 | N19 | C20 | 1.4° | 180.0° |
| O39 | C38 | N19 | C40 | 179.9° | 180.0° |
| O39 | C38 | N19 | C18 | 179.4° | 0.0° |
| O39 | C38 | C40 | C41 | 3.9° | 0.0° |
| O39 | C38 | C40 | H35 | 116.5° | 120.0° |
| O39 | C38 | C40 | H36 | 124.2° | 120.0° |
| C17 | C22 | N23 | H14 | 118.3° | 120.0° |
| C22 | C17 | C15 | N14 | 69.5° | 179.8° |
| C22 | C17 | C15 | C18 | 124.6° | 119.8° |
| C22 | C17 | C15 | H9 | 117.0° | 120.1° |
| C22 | C17 | C18 | H9 | 117.0° | 120.0° |
| C17 | C22 | N23 | C24 | 143.2° | 154.9° |
| C22 | C17 | C18 | N19 | 53.4° | 54.7° |
| C22 | C17 | C15 | O16 | 110.3° | 0.1° |
| C17 | C22 | C21 | H12 | 65.2° | 178.7° |
| C17 | C22 | C21 | H13 | 175.1° | 58.6° |
| C22 | C17 | C18 | H24 | 66.7° | 65.2° |
| C22 | C17 | C18 | H25 | 173.5° | 174.6° |
| C17 | C22 | N23 | H46 | 36.9° | 25.0° |
| N23 | C22 | C17 | C15 | 56.1° | 61.3° |
| N23 | C22 | C17 | C18 | 69.6° | 58.6° |
| C22 | N23 | C24 | H46 | 180.0° | 179.9° |
| C22 | N23 | C24 | C26 | 178.3° | 180.0° |
| N23 | C22 | C17 | H9 | 173.3° | 178.6° |
| N23 | C22 | C21 | H12 | 170.5° | 61.3° |
| N23 | C22 | C21 | H13 | 50.7° | 178.6° |
| C45 | C44 | C43 | C42 | 179.8° | 180.0° |
| C45 | C44 | C43 | H38 | 0.1° | 0.0° |
| C44 | C45 | H39 | H40 | 120.0° | 120.0° |
| C44 | C45 | H39 | H41 | 120.0° | 120.0° |
| C44 | C45 | H40 | H41 | 120.0° | 120.0° |
| C45 | C44 | C46 | H42 | 0.2° | 0.2° |
| C20 | N19 | C38 | C18 | 179.2° | 180.0° |
| C20 | N19 | C38 | C40 | 178.5° | 0.0° |
| C20 | N19 | C18 | C17 | 56.5° | 53.7° |
| N19 | C20 | H10 | H11 | 119.4° | 120.3° |
| N19 | C20 | C21 | H12 | 64.2° | 174.6° |
| N19 | C20 | C21 | H13 | 176.0° | 65.3° |
| C20 | N19 | C18 | H24 | 63.7° | 66.2° |
| C20 | N19 | C18 | H25 | 176.6° | 173.5° |
| C44 | C43 | C42 | C41 | 0.0° | NaN° |
| C44 | C43 | C42 | H38 | 180.0° | 180.0° |
| C44 | C43 | C42 | H37 | 180.0° | 180.0° |
| C43 | C44 | C45 | H39 | 89.9° | 90.0° |
| C43 | C44 | C45 | H40 | 30.1° | 150.0° |
| C43 | C44 | C45 | H41 | 150.1° | 30.0° |
| C43 | C44 | C46 | H42 | 180.0° | 179.8° |
| C6 | C7 | C8 | H2 | 120.7° | 119.9° |
| C6 | C7 | C8 | H3 | 120.7° | 120.0° |
| C7 | C6 | N14 | C4 | 118.4° | 120.0° |
| C7 | C6 | N14 | H1 | 122.4° | 120.0° |
| C7 | C6 | N14 | C15 | 133.8° | 60.0° |
| C6 | C7 | C8 | C9 | 157.3° | 65.0° |
| C7 | C6 | C4 | H1 | 120.4° | 120.0° |
| C7 | C6 | C4 | N2 | 117.1° | 80.0° |
| C6 | C7 | C8 | C13 | 34.5° | 175.0° |
| C6 | C7 | H2 | H3 | 117.9° | 120.0° |
| C6 | C7 | C8 | H4 | 84.1° | 55.0° |
| C7 | C6 | N14 | H45 | 46.2° | 120.0° |
| C8 | C7 | C6 | N14 | 111.3° | 65.0° |
| C7 | C8 | C9 | C13 | 124.2° | 120.0° |
| C7 | C8 | C9 | H4 | 118.6° | 120.0° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | C7 | C6 | C4 | 132.1° | 175.0° |
| C7 | C8 | C13 | H4 | 118.6° | 120.0° |
| C7 | C8 | C13 | C12 | 179.5° | 180.0° |
| C8 | C7 | C6 | H1 | 11.8° | 55.0° |
| C8 | C7 | H2 | H3 | 117.9° | 120.1° |
| C7 | C8 | C13 | H7 | 60.1° | 60.0° |
| C7 | C8 | C13 | H8 | 59.1° | 60.0° |
| C7 | C8 | C9 | H43 | 59.4° | 60.1° |
| C7 | C8 | C9 | H44 | 59.7° | 60.0° |
| C6 | N14 | C15 | H45 | 180.0° | 180.0° |
| C6 | N14 | C15 | C17 | 174.5° | 180.0° |
| N14 | C6 | C4 | H1 | 120.0° | 120.0° |
| N14 | C6 | C4 | N2 | 123.2° | 160.0° |
| C6 | N14 | C15 | O16 | 5.4° | 0.1° |
| N14 | C6 | C7 | H2 | 128.0° | 175.0° |
| N14 | C6 | C7 | H3 | 9.4° | 55.0° |
| N14 | C15 | C17 | O16 | 179.9° | 179.9° |
| N14 | C15 | C17 | C18 | 165.9° | 60.0° |
| C15 | N14 | C6 | C4 | 107.8° | 60.0° |
| C15 | N14 | C6 | H1 | 11.4° | 180.0° |
| N14 | C15 | C17 | H9 | 47.5° | 60.1° |
| C38 | N19 | C18 | C17 | 124.3° | 126.4° |
| N19 | C38 | C40 | C41 | 176.2° | 180.0° |
| C38 | N19 | C20 | H10 | 2.6° | 6.6° |
| C38 | N19 | C20 | H11 | 117.0° | 113.7° |
| C38 | N19 | C18 | H24 | 115.6° | 113.8° |
| C38 | N19 | C18 | H25 | 4.1° | 6.5° |
| N19 | C38 | C40 | H35 | 63.4° | 60.0° |
| N19 | C38 | C40 | H36 | 55.9° | 60.0° |
| C40 | C38 | N19 | C18 | 0.7° | 180.0° |
| C38 | C40 | C41 | H35 | 120.4° | 120.0° |
| C38 | C40 | C41 | H36 | 120.3° | 120.1° |
| C38 | C40 | C41 | C42 | 105.6° | 100.0° |
| C38 | C40 | H35 | H36 | 118.9° | 120.1° |
| C8 | C9 | C10 | H43 | 120.4° | 119.9° |
| C8 | C9 | C10 | H44 | 120.4° | 120.0° |
| C9 | C8 | C13 | H4 | 117.2° | 120.0° |
| C8 | C9 | C10 | C11 | 55.7° | 60.0° |
| C9 | C8 | C13 | C12 | 56.3° | 60.0° |
| C9 | C8 | C7 | H2 | 82.0° | 54.9° |
| C9 | C8 | C7 | H3 | 36.6° | 175.0° |
| C8 | C9 | C10 | H5 | 64.6° | 180.0° |
| C8 | C9 | C10 | H6 | 176.0° | 60.0° |
| C9 | C8 | C13 | H7 | 64.1° | 60.0° |
| C9 | C8 | C13 | H8 | 176.7° | 180.0° |
| C8 | C9 | H43 | H44 | 118.8° | 120.1° |
| C10 | C9 | C8 | C13 | 55.9° | 60.0° |
| C9 | C10 | C11 | H5 | 120.3° | 120.0° |
| C9 | C10 | C11 | H6 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 54.1° | 60.0° |
| C10 | C9 | C8 | H4 | 61.3° | 60.0° |
| C9 | C10 | H5 | H6 | 119.1° | 120.0° |
| C9 | C10 | C11 | H20 | 174.3° | 180.0° |
| C9 | C10 | C11 | H21 | 66.2° | 60.0° |
| C10 | C9 | H43 | H44 | 118.8° | 120.0° |
| C15 | C17 | C18 | H9 | 118.5° | 120.1° |
| C15 | C17 | C18 | N19 | 177.9° | 174.6° |
| C15 | C17 | C22 | H14 | 62.8° | 58.7° |
| C15 | C17 | C18 | H24 | 57.8° | 54.8° |
| C15 | C17 | C18 | H25 | 62.0° | 65.5° |
| C17 | C15 | N14 | H45 | 5.6° | 0.0° |
| C17 | C18 | N19 | H24 | 120.1° | 119.8° |
| C17 | C18 | N19 | H25 | 120.1° | 119.9° |
| C18 | C17 | C15 | O16 | 14.3° | 119.9° |
| C18 | C17 | C22 | H14 | 171.5° | 178.6° |
| C17 | C18 | H24 | H25 | 119.5° | 120.3° |
| N23 | C24 | C26 | C27 | 106.6° | 180.0° |
| C24 | N23 | C22 | H14 | 24.9° | 35.0° |
| N23 | C24 | C26 | H15 | 133.0° | 60.0° |
| N23 | C24 | C26 | H16 | 13.7° | 60.0° |
| C24 | C26 | C27 | N28 | 47.5° | 180.0° |
| C24 | C26 | C27 | H15 | 120.3° | 120.0° |
| C24 | C26 | C27 | H16 | 120.3° | 120.0° |
| C24 | C26 | H15 | H16 | 119.0° | 119.9° |
| C24 | C26 | C27 | H26 | 167.9° | 60.0° |
| C24 | C26 | C27 | H27 | 72.8° | 60.0° |
| C26 | C24 | N23 | H46 | 1.7° | 0.0° |
| N19 | C18 | C17 | H9 | 63.6° | 65.3° |
| C18 | N19 | C20 | H10 | 178.1° | 173.4° |
| C18 | N19 | C20 | H11 | 62.3° | 66.3° |
| N19 | C18 | H24 | H25 | 119.5° | 120.4° |
| C6 | C4 | N2 | C1 | 179.5° | 180.0° |
| C6 | C4 | N2 | C3 | 0.7° | 0.0° |
| C4 | C6 | C7 | H2 | 11.4° | 55.0° |
| C4 | C6 | C7 | H3 | 107.1° | 65.0° |
| C4 | C6 | N14 | H45 | 72.2° | 120.0° |
| C4 | N2 | C1 | C3 | 179.8° | 180.0° |
| N2 | C4 | C6 | H1 | 3.3° | 40.0° |
| C4 | N2 | C1 | H17 | 180.0° | 90.0° |
| C4 | N2 | C1 | H18 | 60.0° | 150.0° |
| C4 | N2 | C1 | H19 | 60.0° | 30.0° |
| C4 | N2 | C3 | H28 | 180.0° | 90.0° |
| C4 | N2 | C3 | H29 | 60.0° | 150.0° |
| C4 | N2 | C3 | H30 | 60.0° | 30.0° |
| C40 | C41 | C42 | C43 | 179.8° | 180.0° |
| C41 | C40 | H35 | H36 | 119.0° | 119.9° |
| C40 | C41 | C42 | H37 | 0.2° | 0.1° |
| C41 | C42 | C43 | H37 | 180.0° | 180.0° |
| C42 | C41 | C40 | H35 | 14.8° | 20.0° |
| C42 | C41 | C40 | H36 | 134.1° | 140.0° |
| C41 | C42 | C43 | H38 | 180.0° | 180.0° |
| C27 | N28 | C29 | N31 | 177.0° | 179.8° |
| N28 | C27 | C26 | H26 | 120.4° | 120.0° |
| N28 | C27 | C26 | H27 | 120.3° | 120.0° |
| C27 | N28 | C29 | O30 | 2.2° | 0.0° |
| N28 | C27 | C26 | H15 | 167.8° | 60.0° |
| N28 | C27 | C26 | H16 | 72.8° | 60.0° |
| N28 | C27 | H26 | H27 | 118.8° | 120.0° |
| N28 | C29 | N31 | O30 | 179.2° | 179.7° |
| C29 | N28 | C27 | C26 | 82.3° | 90.0° |
| C29 | N28 | C27 | H26 | 38.1° | 150.0° |
| C29 | N28 | C27 | H27 | 157.3° | 30.0° |
| N28 | C29 | N31 | H47 | 180.0° | 179.9° |
| O16 | C15 | C17 | H9 | 132.7° | 120.0° |
| O16 | C15 | N14 | H45 | 174.6° | 179.9° |
| C8 | C13 | C12 | H7 | 120.4° | 120.0° |
| C8 | C13 | C12 | H8 | 120.4° | 120.1° |
| C8 | C13 | C12 | C11 | 56.4° | 60.0° |
| C13 | C8 | C7 | H2 | 155.2° | 65.1° |
| C13 | C8 | C7 | H3 | 86.2° | 55.0° |
| C8 | C13 | H7 | H8 | 118.9° | 120.0° |
| C8 | C13 | C12 | H22 | 176.7° | 180.0° |
| C8 | C13 | C12 | H23 | 63.9° | 60.0° |
| C13 | C8 | C9 | H43 | 176.3° | 179.9° |
| C13 | C8 | C9 | H44 | 64.5° | 60.0° |
| C10 | C11 | C12 | C13 | 54.4° | 60.0° |
| C10 | C11 | C12 | H20 | 120.2° | 120.0° |
| C10 | C11 | C12 | H21 | 120.2° | 120.0° |
| C11 | C10 | H5 | H6 | 119.1° | 120.0° |
| C10 | C11 | H20 | H21 | 119.2° | 120.0° |
| C10 | C11 | C12 | H22 | 174.7° | 180.0° |
| C10 | C11 | C12 | H23 | 65.9° | 60.0° |
| C11 | C10 | C9 | H43 | 176.1° | 180.0° |
| C11 | C10 | C9 | H44 | 64.7° | 60.0° |
| C27 | C26 | H15 | H16 | 119.0° | 120.0° |
| C26 | C27 | H26 | H27 | 118.9° | 119.9° |
| N2 | C1 | H17 | H18 | 120.0° | 120.0° |
| N2 | C1 | H17 | H19 | 120.0° | 120.0° |
| N2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C1 | N2 | C3 | H28 | 0.2° | 90.0° |
| C1 | N2 | C3 | H29 | 120.2° | 30.0° |
| C1 | N2 | C3 | H30 | 119.8° | 150.0° |
| C3 | N2 | C1 | H17 | 0.2° | 90.0° |
| C3 | N2 | C1 | H18 | 119.8° | 30.0° |
| C3 | N2 | C1 | H19 | 120.2° | 150.0° |
| N2 | C3 | H28 | H29 | 120.0° | 120.0° |
| N2 | C3 | H28 | H30 | 120.0° | 120.0° |
| N2 | C3 | H29 | H30 | 120.0° | 120.0° |
| O30 | C29 | N31 | H47 | 0.7° | 0.1° |
| C13 | C12 | C11 | H22 | 120.3° | 120.1° |
| C13 | C12 | C11 | H23 | 120.3° | 120.0° |
| C12 | C13 | C8 | H4 | 60.9° | 60.0° |
| C12 | C13 | H7 | H8 | 118.8° | 119.9° |
| C13 | C12 | C11 | H20 | 174.7° | 180.0° |
| C13 | C12 | C11 | H21 | 65.8° | 60.0° |
| C13 | C12 | H22 | H23 | 119.2° | 120.0° |
| C12 | C11 | C10 | H5 | 66.2° | 180.0° |
| C12 | C11 | C10 | H6 | 174.4° | 60.0° |
| C11 | C12 | C13 | H7 | 64.0° | 60.0° |
| C11 | C12 | C13 | H8 | 176.8° | 179.9° |
| C12 | C11 | H20 | H21 | 119.3° | 120.0° |
| C11 | C12 | H22 | H23 | 119.1° | 120.0° |
| H1 | C6 | C7 | H2 | 108.9° | 65.0° |
| H1 | C6 | C7 | H3 | 132.5° | 174.9° |
| H1 | C6 | N14 | H45 | 168.6° | 0.0° |
| H2 | C7 | C8 | H4 | 36.6° | 175.0° |
| H3 | C7 | C8 | H4 | 155.2° | 65.0° |
| H4 | C8 | C13 | H7 | 178.7° | 180.0° |
| H4 | C8 | C13 | H8 | 59.5° | 60.1° |
| H4 | C8 | C9 | H43 | 59.1° | 60.0° |
| H4 | C8 | C9 | H44 | 178.3° | 180.0° |
| H5 | C10 | C11 | H20 | 54.0° | 60.0° |
| H5 | C10 | C11 | H21 | 173.5° | 60.0° |
| H5 | C10 | C9 | H43 | 55.8° | 60.1° |
| H5 | C10 | C9 | H44 | 175.0° | 59.9° |
| H6 | C10 | C11 | H20 | 65.4° | 60.0° |
| H6 | C10 | C11 | H21 | 54.1° | NaN° |
| H6 | C10 | C9 | H43 | 63.6° | 59.9° |
| H6 | C10 | C9 | H44 | 55.6° | 180.0° |
| H7 | C13 | C12 | H22 | 56.3° | 60.0° |
| H7 | C13 | C12 | H23 | 175.8° | 180.0° |
| H8 | C13 | C12 | H22 | 62.9° | 59.9° |
| H8 | C13 | C12 | H23 | 56.5° | 60.1° |
| H9 | C17 | C22 | H14 | 54.3° | 61.5° |
| H9 | C17 | C18 | H24 | 176.2° | 174.9° |
| H9 | C17 | C18 | H25 | 56.5° | 54.6° |
| H10 | C20 | C21 | H12 | 56.0° | 65.7° |
| H10 | C20 | C21 | H13 | 63.8° | 54.4° |
| H11 | C20 | C21 | H12 | 175.6° | 54.7° |
| H11 | C20 | C21 | H13 | 55.8° | 174.8° |
| H12 | C21 | C22 | H14 | 52.2° | 58.7° |
| H13 | C21 | C22 | H14 | 67.6° | 61.4° |
| H14 | C22 | N23 | H46 | 155.2° | 145.0° |
| H15 | C26 | C27 | H26 | 71.8° | 180.0° |
| H15 | C26 | C27 | H27 | 47.5° | 60.0° |
| H16 | C26 | C27 | H26 | 47.6° | 60.0° |
| H16 | C26 | C27 | H27 | 166.9° | 180.0° |
| H17 | C1 | H18 | H19 | 120.0° | 120.0° |
| H20 | C11 | C12 | H22 | 65.1° | 60.0° |
| H20 | C11 | C12 | H23 | 54.4° | 60.0° |
| H21 | C11 | C12 | H22 | 54.4° | 60.0° |
| H21 | C11 | C12 | H23 | 173.9° | 180.0° |
| H28 | C3 | H29 | H30 | 120.0° | 120.0° |
| H31 | C33 | C34 | H32 | 0.1° | 0.0° |
| H32 | C34 | C35 | H33 | 0.1° | 0.0° |
| H33 | C35 | C36 | H34 | 0.0° | 0.0° |
| H37 | C42 | C43 | H38 | 0.0° | 0.0° |
| H39 | C45 | H40 | H41 | 120.0° | 120.0° |
