A1JCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C50 | sing | 1.53Å | 1.53Å | |
| C53 | C50 | sing | 1.53Å | 1.53Å | |
| O8 | C54 | doub | 1.21Å | 1.26Å | |
| O7 | C54 | sing | 1.34Å | 1.26Å | |
| C50 | C49 | sing | 1.53Å | 1.54Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C54 | C47 | sing | 1.51Å | 1.55Å | |
| C49 | C48 | sing | 1.53Å | 1.50Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C47 | N10 | sing | 1.46Å | 1.44Å | |
| N10 | C46 | sing | 1.35Å | 1.32Å | |
| C46 | C45 | sing | 1.48Å | 1.49Å | |
| C46 | O6 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C55 | C45 | doub | 1.40Å | 1.38Å | Aromatic |
| C55 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C45 | C44 | sing | 1.40Å | 1.39Å | Aromatic |
| N11 | C42 | doub | 1.32Å | 1.32Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.36Å | Aromatic |
| N5 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.39Å | 1.38Å | Aromatic |
| C42 | O5 | sing | 1.35Å | 1.36Å | |
| O5 | C41 | sing | 1.36Å | 1.39Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.45Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C40 | C41 | doub | 1.39Å | 1.37Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C22 | doub | 1.21Å | 1.23Å | |
| C41 | C56 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C10 | sing | 1.47Å | 1.47Å | |
| C22 | C19 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C23 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | N4 | sing | 1.47Å | 1.48Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.38Å | 1.38Å | |
| C11 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N7 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C12 | sing | 1.47Å | 1.46Å | |
| C39 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N6 | trip | 1.14Å | 1.14Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.38Å | 1.35Å | |
| C4 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C56 | C37 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | N8 | sing | 1.47Å | 1.46Å | |
| C38 | C37 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N8 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N8 | C26 | sing | 1.35Å | 1.36Å | |
| C37 | C36 | sing | 1.48Å | 1.50Å | |
| C26 | O2 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C36 | O4 | doub | 1.21Å | 1.23Å | |
| C36 | N9 | sing | 1.35Å | 1.34Å | |
| O3 | C27 | sing | 1.43Å | 1.41Å | |
| O3 | C28 | sing | 1.43Å | 1.42Å | |
| C29 | C28 | sing | 1.53Å | 1.51Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| N9 | C35 | sing | 1.46Å | 1.24Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C33 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| C38 | H45 | sing | 1.08Å | 1.08Å | |
| C39 | H46 | sing | 1.08Å | 1.08Å | |
| C40 | H47 | sing | 1.08Å | 1.08Å | |
| C43 | H48 | sing | 1.08Å | 1.08Å | |
| C44 | H49 | sing | 1.08Å | 1.08Å | |
| N10 | H50 | sing | 0.97Å | 1.00Å | |
| C47 | H51 | sing | 1.09Å | 1.10Å | |
| C48 | H53 | sing | 1.09Å | 1.10Å | |
| C48 | H52 | sing | 1.09Å | 1.10Å | |
| C49 | H55 | sing | 1.09Å | 1.10Å | |
| C49 | H54 | sing | 1.09Å | 1.10Å | |
| C51 | H57 | sing | 1.09Å | 1.10Å | |
| C51 | H58 | sing | 1.09Å | 1.10Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C52 | H61 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.09Å | 1.10Å | |
| C52 | H60 | sing | 1.09Å | 1.10Å | |
| C53 | H64 | sing | 1.09Å | 1.10Å | |
| C53 | H62 | sing | 1.09Å | 1.10Å | |
| C53 | H63 | sing | 1.09Å | 1.10Å | |
| O7 | H67 | sing | 0.97Å | 0.95Å | |
| C55 | H65 | sing | 1.08Å | 1.08Å | |
| C56 | H66 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | C50 | C53 | 113.7° | 109.5° |
| C51 | C50 | C49 | 109.3° | 109.5° |
| C51 | C50 | C52 | 106.5° | 109.5° |
| C50 | C51 | H57 | 109.5° | 109.4° |
| C50 | C51 | H58 | 109.5° | 109.4° |
| C50 | C51 | H56 | 109.5° | 109.5° |
| C53 | C50 | C49 | 108.3° | 109.4° |
| C53 | C50 | C52 | 107.1° | 109.4° |
| C50 | C53 | H64 | 109.5° | 109.4° |
| C50 | C53 | H62 | 109.5° | 109.4° |
| C50 | C53 | H63 | 109.5° | 109.5° |
| O8 | C54 | O7 | 124.9° | 120.0° |
| O8 | C54 | C47 | 118.1° | 120.0° |
| O7 | C54 | C47 | 116.9° | 120.0° |
| C54 | O7 | H67 | 109.5° | 117.0° |
| C49 | C50 | C52 | 112.0° | 109.5° |
| C50 | C49 | C48 | 114.4° | 109.4° |
| C50 | C49 | H55 | 108.3° | 109.5° |
| C50 | C49 | H54 | 108.3° | 109.5° |
| C50 | C52 | H61 | 109.5° | 109.5° |
| C50 | C52 | H59 | 109.5° | 109.5° |
| C50 | C52 | H60 | 109.5° | 109.4° |
| C54 | C47 | C48 | 111.1° | 109.5° |
| C54 | C47 | N10 | 115.7° | 109.4° |
| C54 | C47 | H51 | 107.6° | 109.4° |
| C49 | C48 | C47 | 116.9° | 109.5° |
| C49 | C48 | H53 | 107.6° | 109.5° |
| C49 | C48 | H52 | 107.6° | 109.5° |
| C48 | C49 | H55 | 108.2° | 109.5° |
| C48 | C49 | H54 | 108.2° | 109.5° |
| C48 | C47 | N10 | 105.2° | 109.5° |
| C48 | C47 | H51 | 107.8° | 109.5° |
| C47 | C48 | H53 | 107.6° | 109.5° |
| C47 | C48 | H52 | 107.6° | 109.5° |
| C47 | N10 | C46 | 123.0° | 120.1° |
| C47 | N10 | H50 | 118.5° | 120.0° |
| N10 | C47 | H51 | 109.1° | 109.5° |
| N10 | C46 | C45 | 116.6° | 120.0° |
| N10 | C46 | O6 | 122.3° | 120.0° |
| C46 | N10 | H50 | 118.5° | 120.0° |
| C45 | C46 | O6 | 121.0° | 120.0° |
| C46 | C45 | C55 | 122.9° | 120.5° |
| C46 | C45 | C44 | 119.5° | 120.5° |
| C16 | C15 | C14 | 118.1° | 119.4° |
| C15 | C16 | N5 | 123.7° | 120.9° |
| C16 | C15 | H13 | 121.0° | 120.3° |
| C15 | C16 | H14 | 118.1° | 119.6° |
| C15 | C14 | C13 | 120.3° | 118.5° |
| C15 | C14 | H12 | 119.8° | 120.7° |
| C14 | C15 | H13 | 121.0° | 120.3° |
| C16 | N5 | C17 | 117.7° | 121.6° |
| N5 | C16 | H14 | 118.2° | 119.6° |
| C45 | C55 | N11 | 122.2° | 120.6° |
| C55 | C45 | C44 | 117.6° | 119.0° |
| C45 | C55 | H65 | 118.9° | 119.7° |
| C55 | N11 | C42 | 117.6° | 121.8° |
| N11 | C55 | H65 | 118.9° | 119.7° |
| C45 | C44 | C43 | 121.1° | 118.4° |
| C45 | C44 | H49 | 119.5° | 120.8° |
| N11 | C42 | C43 | 125.0° | 120.9° |
| N11 | C42 | O5 | 119.5° | 119.5° |
| C44 | C43 | C42 | 116.4° | 119.3° |
| C44 | C43 | H48 | 121.8° | 120.4° |
| C43 | C44 | H49 | 119.5° | 120.8° |
| N5 | C17 | C13 | 122.5° | 120.5° |
| N5 | C17 | C18 | 116.7° | 119.8° |
| C14 | C13 | C17 | 117.8° | 119.1° |
| C14 | C13 | C12 | 120.7° | 120.5° |
| C13 | C14 | H12 | 119.9° | 120.8° |
| C43 | C42 | O5 | 115.3° | 119.6° |
| C42 | C43 | H48 | 121.8° | 120.3° |
| C42 | O5 | C41 | 122.5° | 118.0° |
| O5 | C41 | C40 | 115.3° | 120.0° |
| O5 | C41 | C56 | 121.6° | 120.0° |
| C20 | C19 | C22 | 110.1° | 110.5° |
| C20 | C19 | N4 | 112.0° | 110.2° |
| C20 | C19 | C21 | 111.5° | 110.2° |
| C19 | C20 | H16 | 109.5° | 109.5° |
| C19 | C20 | H17 | 109.5° | 109.4° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C13 | C17 | C18 | 120.8° | 119.7° |
| C17 | C13 | C12 | 121.5° | 120.5° |
| C17 | C18 | N6 | 180.0° | 180.0° |
| C13 | C12 | N4 | 114.4° | 109.5° |
| C13 | C12 | H11 | 108.2° | 109.5° |
| C13 | C12 | H10 | 108.2° | 109.4° |
| C41 | C40 | C39 | 118.1° | 120.3° |
| C40 | C41 | C56 | 121.8° | 120.0° |
| C41 | C40 | H47 | 120.9° | 119.8° |
| C40 | C39 | C38 | 120.7° | 120.2° |
| C40 | C39 | H46 | 119.6° | 119.9° |
| C39 | C40 | H47 | 120.9° | 119.9° |
| O1 | C22 | C10 | 128.9° | 127.3° |
| O1 | C22 | C19 | 124.3° | 127.3° |
| C41 | C56 | C37 | 119.8° | 119.8° |
| C41 | C56 | H66 | 120.1° | 120.1° |
| C8 | C9 | C10 | 117.7° | 118.5° |
| C9 | C8 | C7 | 120.4° | 119.3° |
| C9 | C8 | H8 | 119.8° | 120.3° |
| C8 | C9 | H9 | 121.1° | 120.7° |
| C9 | C10 | C22 | 132.3° | 131.5° |
| C9 | C10 | C11 | 118.4° | 119.6° |
| C10 | C9 | H9 | 121.2° | 120.7° |
| C10 | C22 | C19 | 106.7° | 105.4° |
| C22 | C10 | C11 | 109.4° | 108.9° |
| C22 | C19 | N4 | 102.0° | 105.5° |
| C22 | C19 | C21 | 110.1° | 110.1° |
| C8 | C7 | C6 | 122.0° | 119.4° |
| C8 | C7 | N3 | 122.1° | 121.3° |
| C7 | C8 | H8 | 119.8° | 120.4° |
| C10 | C11 | N4 | 109.5° | 110.8° |
| C10 | C11 | N3 | 124.9° | 119.4° |
| N7 | C23 | C6 | 122.9° | 119.0° |
| C23 | N7 | C4 | 116.1° | 120.9° |
| N7 | C23 | H21 | 118.6° | 120.5° |
| C23 | C6 | C7 | 121.8° | 120.8° |
| C23 | C6 | C5 | 116.0° | 118.3° |
| C6 | C23 | H21 | 118.5° | 120.5° |
| N4 | C19 | C21 | 110.6° | 110.2° |
| C19 | N4 | C11 | 112.4° | 109.4° |
| C19 | N4 | C12 | 122.8° | 111.0° |
| C19 | C21 | H18 | 109.5° | 109.5° |
| C19 | C21 | H19 | 109.4° | 109.5° |
| C19 | C21 | H20 | 109.5° | 109.5° |
| C6 | C7 | N3 | 115.9° | 119.4° |
| C7 | C6 | C5 | 122.2° | 120.8° |
| C7 | N3 | C11 | 116.5° | 121.9° |
| N4 | C11 | N3 | 125.6° | 129.8° |
| C11 | N4 | C12 | 124.9° | 111.0° |
| N7 | C4 | N1 | 116.8° | 119.0° |
| N7 | C4 | N2 | 126.1° | 121.9° |
| C6 | C5 | N2 | 122.9° | 119.0° |
| C6 | C5 | H7 | 118.5° | 120.5° |
| N4 | C12 | H11 | 108.2° | 109.5° |
| N4 | C12 | H10 | 108.2° | 109.5° |
| C39 | C38 | C37 | 120.6° | 119.9° |
| C39 | C38 | H45 | 119.7° | 120.0° |
| C38 | C39 | H46 | 119.7° | 119.9° |
| N1 | C3 | C2 | 109.3° | 109.4° |
| C3 | N1 | C4 | 123.7° | 111.0° |
| C3 | N1 | C24 | 113.0° | 111.3° |
| N1 | C3 | H6 | 109.5° | 109.5° |
| N1 | C3 | H5 | 109.5° | 109.6° |
| C3 | C2 | N8 | 106.9° | 108.5° |
| C3 | C2 | C1 | 110.8° | 109.7° |
| C3 | C2 | H4 | 108.3° | 109.8° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| N1 | C4 | N2 | 117.1° | 119.1° |
| C4 | N1 | C24 | 123.3° | 111.0° |
| C4 | N2 | C5 | 116.1° | 120.9° |
| N2 | C5 | H7 | 118.6° | 120.5° |
| N1 | C24 | C25 | 109.5° | 109.3° |
| N1 | C24 | H22 | 109.5° | 109.5° |
| N1 | C24 | H23 | 109.4° | 109.5° |
| C24 | C25 | N8 | 110.0° | 108.5° |
| C25 | C24 | H22 | 109.4° | 109.5° |
| C25 | C24 | H23 | 109.5° | 109.5° |
| C24 | C25 | H24 | 109.4° | 109.6° |
| C24 | C25 | H25 | 109.3° | 109.6° |
| C56 | C37 | C38 | 118.3° | 119.8° |
| C56 | C37 | C36 | 118.7° | 120.1° |
| C37 | C56 | H66 | 120.1° | 120.1° |
| C25 | N8 | C2 | 114.8° | 118.2° |
| C25 | N8 | C26 | 122.1° | 120.9° |
| N8 | C25 | H24 | 109.3° | 109.6° |
| N8 | C25 | H25 | 109.3° | 109.6° |
| C38 | C37 | C36 | 122.9° | 120.1° |
| C37 | C38 | H45 | 119.7° | 120.0° |
| N8 | C2 | C1 | 113.6° | 109.6° |
| C2 | N8 | C26 | 123.0° | 120.9° |
| N8 | C2 | H4 | 108.9° | 109.6° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.7° |
| N8 | C26 | O2 | 122.1° | 120.0° |
| N8 | C26 | C27 | 119.1° | 120.0° |
| C37 | C36 | O4 | 120.3° | 120.0° |
| C37 | C36 | N9 | 118.3° | 120.0° |
| O2 | C26 | C27 | 118.7° | 120.0° |
| C26 | C27 | O3 | 111.4° | 109.5° |
| C26 | C27 | H26 | 109.0° | 109.4° |
| C26 | C27 | H27 | 109.0° | 109.5° |
| O4 | C36 | N9 | 121.3° | 120.0° |
| C36 | N9 | C35 | 145.1° | 120.0° |
| C36 | N9 | H44 | 107.5° | 120.0° |
| C27 | O3 | C28 | 113.9° | 114.0° |
| O3 | C27 | H26 | 109.0° | 109.5° |
| O3 | C27 | H27 | 109.0° | 109.5° |
| O3 | C28 | C29 | 111.9° | 109.5° |
| O3 | C28 | H28 | 108.9° | 109.5° |
| O3 | C28 | H29 | 108.9° | 109.5° |
| C28 | C29 | C30 | 116.2° | 109.4° |
| C29 | C28 | H28 | 108.9° | 109.4° |
| C29 | C28 | H29 | 108.8° | 109.4° |
| C28 | C29 | H30 | 107.8° | 109.4° |
| C28 | C29 | H31 | 107.8° | 109.5° |
| C29 | C30 | C31 | 116.1° | 109.5° |
| C30 | C29 | H30 | 107.8° | 109.5° |
| C30 | C29 | H31 | 107.8° | 109.5° |
| C29 | C30 | H32 | 107.8° | 109.5° |
| C29 | C30 | H33 | 107.8° | 109.5° |
| N9 | C35 | C34 | 130.2° | 109.5° |
| N9 | C35 | H43 | 104.1° | 109.4° |
| N9 | C35 | H42 | 104.1° | 109.5° |
| C35 | N9 | H44 | 107.4° | 120.0° |
| C30 | C31 | C32 | 113.8° | 109.5° |
| C31 | C30 | H32 | 107.8° | 109.5° |
| C31 | C30 | H33 | 107.8° | 109.4° |
| C30 | C31 | H34 | 108.4° | 109.5° |
| C30 | C31 | H35 | 108.4° | 109.4° |
| C31 | C32 | C33 | 113.0° | 109.5° |
| C32 | C31 | H34 | 108.4° | 109.5° |
| C32 | C31 | H35 | 108.4° | 109.4° |
| C31 | C32 | H36 | 108.6° | 109.5° |
| C31 | C32 | H37 | 108.6° | 109.4° |
| C32 | C33 | C34 | 114.7° | 109.5° |
| C33 | C32 | H36 | 108.6° | 109.5° |
| C33 | C32 | H37 | 108.6° | 109.5° |
| C32 | C33 | H38 | 108.1° | 109.5° |
| C32 | C33 | H39 | 108.2° | 109.5° |
| C33 | C34 | C35 | 111.2° | 109.5° |
| C34 | C33 | H38 | 108.2° | 109.4° |
| C34 | C33 | H39 | 108.1° | 109.5° |
| C33 | C34 | H40 | 109.0° | 109.4° |
| C33 | C34 | H41 | 109.0° | 109.5° |
| C35 | C34 | H40 | 109.1° | 109.5° |
| C35 | C34 | H41 | 109.1° | 109.5° |
| C34 | C35 | H43 | 104.1° | 109.5° |
| C34 | C35 | H42 | 104.0° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H11 | C12 | H10 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.4° |
| H16 | C20 | H15 | 109.5° | 109.6° |
| H17 | C20 | H15 | 109.5° | 109.4° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.4° |
| H22 | C24 | H23 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.4° | 109.8° |
| H26 | C27 | H27 | 109.5° | 109.5° |
| H28 | C28 | H29 | 109.5° | 109.5° |
| H30 | C29 | H31 | 109.5° | 109.5° |
| H32 | C30 | H33 | 109.4° | 109.5° |
| H34 | C31 | H35 | 109.4° | 109.5° |
| H36 | C32 | H37 | 109.5° | 109.5° |
| H38 | C33 | H39 | 109.5° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.4° |
| H43 | C35 | H42 | 109.5° | 109.4° |
| H53 | C48 | H52 | 109.4° | 109.5° |
| H55 | C49 | H54 | 109.5° | 109.5° |
| H57 | C51 | H58 | 109.5° | 109.5° |
| H57 | C51 | H56 | 109.5° | 109.5° |
| H58 | C51 | H56 | 109.4° | 109.5° |
| H61 | C52 | H59 | 109.4° | 109.5° |
| H61 | C52 | H60 | 109.5° | 109.5° |
| H59 | C52 | H60 | 109.5° | 109.5° |
| H64 | C53 | H62 | 109.4° | 109.4° |
| H64 | C53 | H63 | 109.5° | 109.5° |
| H62 | C53 | H63 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | C50 | C53 | C49 | 121.7° | 120.0° |
| C51 | C50 | C53 | C52 | 117.4° | 120.0° |
| C51 | C50 | C49 | C52 | 117.8° | 120.1° |
| C51 | C50 | C49 | C48 | 40.8° | 60.1° |
| C51 | C50 | C49 | H55 | 161.5° | 180.0° |
| C51 | C50 | C49 | H54 | 79.9° | 60.0° |
| C50 | C51 | H57 | H58 | 120.0° | 119.9° |
| C50 | C51 | H57 | H56 | 120.0° | 120.0° |
| C50 | C51 | H58 | H56 | 120.0° | 120.0° |
| C51 | C50 | C52 | H61 | 180.0° | 180.0° |
| C51 | C50 | C52 | H59 | 60.0° | 59.9° |
| C51 | C50 | C52 | H60 | 60.0° | 60.0° |
| C51 | C50 | C53 | H64 | 180.0° | 59.9° |
| C51 | C50 | C53 | H62 | 60.0° | 60.0° |
| C51 | C50 | C53 | H63 | 60.0° | 180.0° |
| C53 | C50 | C49 | C52 | 117.8° | 120.0° |
| C53 | C50 | C49 | C48 | 165.2° | 180.0° |
| C53 | C50 | C49 | H55 | 74.1° | 60.0° |
| C53 | C50 | C49 | H54 | 44.5° | 60.0° |
| C53 | C50 | C51 | H57 | 180.0° | 180.0° |
| C53 | C50 | C51 | H58 | 60.0° | 60.1° |
| C53 | C50 | C51 | H56 | 60.0° | 60.0° |
| C53 | C50 | C52 | H61 | 58.0° | 60.0° |
| C53 | C50 | C52 | H59 | 178.0° | 60.1° |
| C53 | C50 | C52 | H60 | 62.0° | 180.0° |
| C50 | C53 | H64 | H62 | 120.0° | 119.9° |
| C50 | C53 | H64 | H63 | 120.0° | 120.0° |
| C50 | C53 | H62 | H63 | 120.0° | 120.0° |
| O8 | C54 | O7 | C47 | 179.5° | 179.9° |
| O8 | C54 | C47 | C48 | 70.2° | 119.9° |
| O8 | C54 | C47 | N10 | 169.9° | 0.1° |
| O8 | C54 | C47 | H51 | 47.6° | 120.0° |
| O8 | C54 | O7 | H67 | 0.0° | 0.0° |
| O7 | C54 | C47 | C48 | 109.3° | 59.9° |
| O7 | C54 | C47 | N10 | 10.6° | 180.0° |
| O7 | C54 | C47 | H51 | 132.8° | 60.1° |
| C50 | C49 | C48 | H55 | 120.7° | 120.0° |
| C50 | C49 | C48 | H54 | 120.7° | 120.0° |
| C50 | C49 | C48 | C47 | 161.1° | 180.0° |
| C50 | C49 | C48 | H53 | 77.8° | 60.0° |
| C50 | C49 | C48 | H52 | 40.0° | 60.0° |
| C50 | C49 | H55 | H54 | 117.8° | 120.0° |
| C49 | C50 | C51 | H57 | 58.9° | 60.1° |
| C49 | C50 | C51 | H58 | 61.1° | 180.0° |
| C49 | C50 | C51 | H56 | 178.9° | 60.0° |
| C49 | C50 | C52 | H61 | 60.5° | 60.0° |
| C49 | C50 | C52 | H59 | 59.5° | 180.0° |
| C49 | C50 | C52 | H60 | 179.5° | 60.0° |
| C49 | C50 | C53 | H64 | 58.3° | 60.0° |
| C49 | C50 | C53 | H62 | 178.3° | 179.9° |
| C49 | C50 | C53 | H63 | 61.7° | 60.0° |
| C52 | C50 | C49 | C48 | 77.0° | 60.0° |
| C52 | C50 | C49 | H55 | 43.7° | 59.9° |
| C52 | C50 | C49 | H54 | 162.3° | 180.0° |
| C52 | C50 | C51 | H57 | 62.3° | 60.0° |
| C52 | C50 | C51 | H58 | 177.7° | 59.9° |
| C52 | C50 | C51 | H56 | 57.7° | 180.0° |
| C50 | C52 | H61 | H59 | 120.0° | 120.0° |
| C50 | C52 | H61 | H60 | 120.0° | 119.9° |
| C50 | C52 | H59 | H60 | 120.0° | 119.9° |
| C52 | C50 | C53 | H64 | 62.6° | 180.0° |
| C52 | C50 | C53 | H62 | 57.4° | 60.1° |
| C52 | C50 | C53 | H63 | 177.4° | 60.0° |
| C54 | C47 | C48 | C49 | 78.3° | 175.0° |
| C54 | C47 | C48 | N10 | 125.9° | 120.0° |
| C54 | C47 | C48 | H51 | 117.7° | 120.0° |
| C54 | C47 | N10 | H51 | 121.5° | 119.9° |
| C54 | C47 | N10 | C46 | 90.1° | 85.0° |
| C54 | C47 | N10 | H50 | 89.8° | 95.0° |
| C54 | C47 | C48 | H53 | 42.8° | 65.0° |
| C54 | C47 | C48 | H52 | 160.6° | 55.0° |
| C47 | C54 | O7 | H67 | 179.5° | 179.9° |
| C49 | C48 | C47 | H53 | 121.1° | 120.0° |
| C49 | C48 | C47 | H52 | 121.1° | 120.0° |
| C49 | C48 | C47 | N10 | 155.7° | 65.0° |
| C49 | C48 | C47 | H51 | 39.4° | 55.0° |
| C49 | C48 | H53 | H52 | 116.6° | 120.0° |
| C48 | C49 | H55 | H54 | 117.7° | 120.0° |
| C48 | C47 | N10 | H51 | 115.5° | 120.0° |
| C48 | C47 | N10 | C46 | 146.8° | 155.0° |
| C48 | C47 | N10 | H50 | 33.2° | 25.0° |
| C47 | C48 | H53 | H52 | 116.6° | 120.0° |
| C47 | C48 | C49 | H55 | 40.3° | 60.0° |
| C47 | C48 | C49 | H54 | 78.2° | 60.0° |
| C47 | N10 | C46 | H50 | 180.0° | 180.0° |
| C47 | N10 | C46 | C45 | 177.8° | 180.0° |
| C47 | N10 | C46 | O6 | 4.9° | 0.0° |
| N10 | C47 | C48 | H53 | 83.2° | 55.0° |
| N10 | C47 | C48 | H52 | 34.6° | 175.0° |
| N10 | C46 | C45 | O6 | 177.3° | 180.0° |
| N10 | C46 | C45 | C55 | 35.3° | 0.0° |
| N10 | C46 | C45 | C44 | 144.7° | 180.0° |
| C46 | N10 | C47 | H51 | 31.3° | 35.0° |
| C46 | C45 | C55 | C44 | 180.0° | 180.0° |
| C46 | C45 | C55 | N11 | 179.0° | 179.7° |
| C46 | C45 | C44 | C43 | 179.8° | 180.0° |
| C46 | C45 | C44 | H49 | 0.2° | 0.1° |
| C45 | C46 | N10 | H50 | 2.2° | 0.0° |
| C46 | C45 | C55 | H65 | 1.0° | 0.1° |
| O6 | C46 | C45 | C55 | 147.3° | 180.0° |
| O6 | C46 | C45 | C44 | 32.7° | 0.0° |
| O6 | C46 | N10 | H50 | 175.1° | 180.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C15 | C16 | N5 | H14 | 180.0° | 179.9° |
| C15 | C16 | N5 | C17 | 0.0° | 0.2° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H12 | 179.8° | 179.9° |
| C14 | C15 | C16 | N5 | 0.0° | 0.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C17 | 0.4° | 0.3° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C16 | N5 | C17 | C13 | 0.2° | 0.5° |
| C16 | N5 | C17 | C18 | 180.0° | 180.0° |
| N5 | C16 | C15 | H13 | 179.9° | 180.0° |
| C45 | C55 | N11 | H65 | 180.0° | 179.8° |
| C45 | C55 | N11 | C42 | 0.2° | 0.5° |
| C55 | C45 | C44 | C43 | 0.2° | 0.0° |
| C55 | C45 | C44 | H49 | 179.8° | 180.0° |
| N11 | C55 | C45 | C44 | 1.0° | 0.3° |
| C55 | N11 | C42 | C43 | 1.9° | 0.5° |
| C55 | N11 | C42 | O5 | 176.9° | 179.7° |
| C45 | C44 | C43 | H49 | 180.0° | 179.9° |
| C45 | C44 | C43 | C42 | 2.0° | 0.0° |
| C45 | C44 | C43 | H48 | 178.0° | 180.0° |
| C44 | C45 | C55 | H65 | 179.0° | 179.9° |
| N11 | C42 | C43 | C44 | 3.0° | 0.3° |
| N11 | C42 | C43 | O5 | 175.2° | 179.8° |
| N11 | C42 | O5 | C41 | 165.5° | 4.9° |
| N11 | C42 | C43 | H48 | 177.0° | 179.7° |
| C42 | N11 | C55 | H65 | 179.8° | 179.7° |
| C44 | C43 | C42 | H48 | 180.0° | 180.0° |
| C44 | C43 | C42 | O5 | 178.2° | 180.0° |
| N5 | C17 | C13 | C14 | 0.3° | 0.6° |
| N5 | C17 | C13 | C18 | 179.8° | 179.4° |
| N5 | C17 | C13 | C12 | 179.9° | 179.7° |
| N5 | C17 | C18 | N6 | 92.0° | 31.4° |
| C17 | N5 | C16 | H14 | 180.0° | 179.7° |
| C14 | C13 | C17 | C12 | 179.5° | 179.7° |
| C14 | C13 | C17 | C18 | 179.8° | 180.0° |
| C14 | C13 | C12 | N4 | 30.9° | 105.0° |
| C14 | C13 | C12 | H11 | 151.6° | 15.0° |
| C14 | C13 | C12 | H10 | 89.9° | 135.0° |
| C13 | C14 | C15 | H13 | 179.8° | 180.0° |
| C43 | C42 | O5 | C41 | 19.0° | 174.9° |
| C42 | C43 | C44 | H49 | 178.0° | 180.0° |
| C42 | O5 | C41 | C40 | 126.1° | 104.6° |
| C42 | O5 | C41 | C56 | 66.6° | 75.6° |
| O5 | C42 | C43 | H48 | 1.8° | 0.0° |
| O5 | C41 | C40 | C56 | 167.2° | 179.8° |
| O5 | C41 | C40 | C39 | 176.5° | 180.0° |
| O5 | C41 | C56 | C37 | 174.5° | 179.7° |
| O5 | C41 | C40 | H47 | 3.6° | 0.3° |
| O5 | C41 | C56 | H66 | 5.5° | 0.2° |
| C20 | C19 | C22 | O1 | 59.5° | 60.9° |
| C20 | C19 | C22 | C10 | 120.9° | 118.8° |
| C20 | C19 | C22 | N4 | 119.1° | 119.1° |
| C20 | C19 | C22 | C21 | 123.4° | 122.0° |
| C20 | C19 | N4 | C21 | 125.1° | 121.9° |
| C20 | C19 | N4 | C11 | 119.9° | 119.1° |
| C20 | C19 | N4 | C12 | 60.7° | 118.1° |
| C19 | C20 | H16 | H17 | 120.0° | 119.9° |
| C19 | C20 | H16 | H15 | 120.0° | 120.1° |
| C19 | C20 | H17 | H15 | 120.0° | 120.0° |
| C20 | C19 | C21 | H18 | 180.0° | 175.0° |
| C20 | C19 | C21 | H19 | 60.0° | 54.9° |
| C20 | C19 | C21 | H20 | 60.0° | 65.0° |
| C17 | C13 | C12 | N4 | 148.6° | 75.2° |
| C13 | C17 | C18 | N6 | 88.1° | 148.1° |
| C17 | C13 | C12 | H11 | 27.9° | 164.7° |
| C17 | C13 | C12 | H10 | 90.6° | 44.7° |
| C17 | C13 | C14 | H12 | 179.7° | 179.8° |
| C18 | C17 | C13 | C12 | 0.3° | 0.3° |
| C13 | C12 | N4 | C19 | 92.1° | 172.7° |
| C13 | C12 | N4 | C11 | 88.6° | 65.5° |
| C13 | C12 | N4 | H11 | 120.7° | 120.1° |
| C13 | C12 | N4 | H10 | 120.8° | 120.0° |
| C13 | C12 | H11 | H10 | 117.7° | 119.9° |
| C12 | C13 | C14 | H12 | 0.1° | 0.1° |
| C41 | C40 | C39 | H47 | 180.0° | 179.7° |
| C41 | C40 | C39 | C38 | 6.2° | 0.0° |
| C40 | C41 | C56 | C37 | 8.1° | 0.5° |
| C41 | C40 | C39 | H46 | 173.8° | 180.0° |
| C40 | C41 | C56 | H66 | 171.9° | 180.0° |
| C39 | C40 | C41 | C56 | 9.3° | 0.2° |
| C40 | C39 | C38 | H46 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 2.0° | 0.0° |
| C40 | C39 | C38 | H45 | 178.0° | 180.0° |
| O1 | C22 | C10 | C9 | 0.8° | 0.3° |
| O1 | C22 | C10 | C19 | 179.5° | 179.7° |
| O1 | C22 | C10 | C11 | 179.5° | 180.0° |
| O1 | C22 | C19 | N4 | 178.7° | 180.0° |
| O1 | C22 | C19 | C21 | 63.9° | 61.1° |
| C41 | C56 | C37 | H66 | 180.0° | 179.5° |
| C41 | C56 | C37 | C38 | 3.6° | 0.6° |
| C41 | C56 | C37 | C36 | 177.4° | 179.8° |
| C56 | C41 | C40 | H47 | 170.8° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C22 | 179.9° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C7 | C6 | 180.0° | 180.0° |
| C9 | C8 | C7 | N3 | 0.0° | 0.1° |
| C9 | C10 | C22 | C11 | 179.6° | 179.7° |
| C9 | C10 | C22 | C19 | 178.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | N4 | 179.9° | 180.0° |
| C9 | C10 | C11 | N3 | 0.3° | 0.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | C22 | C19 | N4 | 1.8° | 0.3° |
| C10 | C22 | C19 | C21 | 115.7° | 119.2° |
| C22 | C10 | C11 | N4 | 0.4° | 0.2° |
| C22 | C10 | C11 | N3 | 179.9° | 179.7° |
| C22 | C10 | C9 | H9 | 0.1° | 0.3° |
| C19 | C22 | C10 | C11 | 1.0° | 0.3° |
| C22 | C19 | N4 | C21 | 117.1° | 118.8° |
| C22 | C19 | N4 | C11 | 2.1° | 0.2° |
| C22 | C19 | N4 | C12 | 178.5° | 122.6° |
| C22 | C19 | C20 | H16 | 180.0° | 176.3° |
| C22 | C19 | C20 | H17 | 60.0° | 63.8° |
| C22 | C19 | C20 | H15 | 60.0° | 56.2° |
| C22 | C19 | C21 | H18 | 57.4° | 52.9° |
| C22 | C19 | C21 | H19 | 62.6° | 67.2° |
| C22 | C19 | C21 | H20 | 177.4° | 172.9° |
| C8 | C7 | C6 | C23 | 2.5° | 175.0° |
| C8 | C7 | C6 | N3 | 180.0° | 180.0° |
| C8 | C7 | N3 | C11 | 0.1° | 0.1° |
| C8 | C7 | C6 | C5 | 177.4° | 5.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | N4 | C19 | 1.7° | 0.0° |
| C10 | C11 | N3 | C7 | 0.2° | 0.1° |
| C10 | C11 | N4 | N3 | 179.6° | 179.9° |
| C10 | C11 | N4 | C12 | 179.0° | 122.8° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| N7 | C23 | C6 | H21 | 180.0° | 179.6° |
| N7 | C23 | C6 | C7 | 180.0° | 179.7° |
| N7 | C23 | C6 | C5 | 0.2° | 0.2° |
| C23 | N7 | C4 | N1 | 179.8° | 179.8° |
| C23 | N7 | C4 | N2 | 0.1° | 0.5° |
| C23 | C6 | C7 | C5 | 179.9° | 180.0° |
| C23 | C6 | C7 | N3 | 177.6° | 5.1° |
| C6 | C23 | N7 | C4 | 0.1° | 0.5° |
| C23 | C6 | C5 | N2 | 0.0° | 0.0° |
| C23 | C6 | C5 | H7 | 180.0° | 180.0° |
| C19 | N4 | C11 | C12 | 179.3° | 122.8° |
| C19 | N4 | C11 | N3 | 178.8° | 179.9° |
| C19 | N4 | C12 | H11 | 28.6° | 67.2° |
| C19 | N4 | C12 | H10 | 147.1° | 52.7° |
| N4 | C19 | C20 | H16 | 67.2° | 60.1° |
| N4 | C19 | C20 | H17 | 172.8° | 180.0° |
| N4 | C19 | C20 | H15 | 52.8° | 60.1° |
| N4 | C19 | C21 | H18 | 54.6° | 63.1° |
| N4 | C19 | C21 | H19 | 174.6° | 176.8° |
| N4 | C19 | C21 | H20 | 65.4° | 56.9° |
| C21 | C19 | N4 | C11 | 115.0° | 119.0° |
| C21 | C19 | N4 | C12 | 64.4° | 3.8° |
| C21 | C19 | C20 | H16 | 57.4° | 61.8° |
| C21 | C19 | C20 | H17 | 62.6° | 58.1° |
| C21 | C19 | C20 | H15 | 177.4° | 178.1° |
| C19 | C21 | H18 | H19 | 120.0° | 120.0° |
| C19 | C21 | H18 | H20 | 120.0° | 120.0° |
| C19 | C21 | H19 | H20 | 120.0° | 120.0° |
| C6 | C7 | N3 | C11 | 179.9° | 179.9° |
| C7 | C6 | C5 | N2 | 179.9° | 180.0° |
| C7 | C6 | C5 | H7 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 0.0° | 0.0° |
| C7 | C6 | C23 | H21 | 0.0° | 0.2° |
| C7 | N3 | C11 | N4 | 179.7° | 180.0° |
| N3 | C7 | C6 | C5 | 2.6° | 175.0° |
| N3 | C7 | C8 | H8 | 180.0° | 179.9° |
| C11 | N4 | C12 | H11 | 150.7° | 54.6° |
| C11 | N4 | C12 | H10 | 32.1° | 174.5° |
| N3 | C11 | N4 | C12 | 0.6° | 57.1° |
| N7 | C4 | N1 | C3 | 2.2° | 0.3° |
| N7 | C4 | N1 | N2 | 179.8° | 179.7° |
| N7 | C4 | N2 | C5 | 0.2° | 0.3° |
| N7 | C4 | N1 | C24 | 176.4° | 124.1° |
| C4 | N7 | C23 | H21 | 179.9° | 180.0° |
| C6 | C5 | N2 | C4 | 0.1° | 0.0° |
| C6 | C5 | N2 | H7 | 180.0° | 179.9° |
| C5 | C6 | C23 | H21 | 179.9° | 179.8° |
| N4 | C12 | H11 | H10 | 117.7° | 120.0° |
| C39 | C38 | C37 | C56 | 0.7° | 0.3° |
| C39 | C38 | C37 | H45 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 179.7° | 179.9° |
| C38 | C39 | C40 | H47 | 173.8° | 179.6° |
| N1 | C3 | C2 | H6 | 119.9° | 120.0° |
| N1 | C3 | C2 | H5 | 119.9° | 120.0° |
| C3 | N1 | C4 | C24 | 178.6° | 124.3° |
| C3 | N1 | C4 | N2 | 178.0° | 180.0° |
| C3 | N1 | C24 | C25 | 0.2° | 63.1° |
| N1 | C3 | C2 | N8 | 60.3° | 53.8° |
| N1 | C3 | C2 | C1 | 64.0° | 173.5° |
| N1 | C3 | C2 | H4 | 177.4° | 65.9° |
| N1 | C3 | H6 | H5 | 120.1° | 120.2° |
| C3 | N1 | C24 | H22 | 119.8° | 56.8° |
| C3 | N1 | C24 | H23 | 120.3° | 176.9° |
| C2 | C3 | N1 | C4 | 120.4° | 172.7° |
| C2 | C3 | N1 | C24 | 58.4° | 63.1° |
| C3 | C2 | N8 | C25 | 4.6° | 51.1° |
| C3 | C2 | N8 | C1 | 122.5° | 119.8° |
| C3 | C2 | N8 | H4 | 116.8° | 119.9° |
| C3 | C2 | C1 | H4 | 118.6° | 120.6° |
| C3 | C2 | N8 | C26 | 177.2° | 128.8° |
| C3 | C2 | C1 | H3 | 180.0° | 172.5° |
| C3 | C2 | C1 | H1 | 60.0° | 52.5° |
| C3 | C2 | C1 | H2 | 60.0° | 67.5° |
| C2 | C3 | H6 | H5 | 120.1° | 120.0° |
| N1 | C4 | N2 | C5 | 179.9° | 180.0° |
| C4 | N1 | C24 | C25 | 179.0° | 172.7° |
| C4 | N1 | C3 | H6 | 119.7° | 67.3° |
| C4 | N1 | C3 | H5 | 0.4° | 52.8° |
| C4 | N1 | C24 | H22 | 59.0° | 67.4° |
| C4 | N1 | C24 | H23 | 61.0° | 52.8° |
| N2 | C4 | N1 | C24 | 3.4° | 55.7° |
| C4 | N2 | C5 | H7 | 179.9° | 180.0° |
| N1 | C24 | C25 | H22 | 120.0° | 119.9° |
| N1 | C24 | C25 | H23 | 120.0° | 120.0° |
| N1 | C24 | C25 | N8 | 55.3° | 53.8° |
| C24 | N1 | C3 | H6 | 61.5° | 56.8° |
| C24 | N1 | C3 | H5 | 178.4° | 176.9° |
| N1 | C24 | H22 | H23 | 119.9° | 120.1° |
| N1 | C24 | C25 | H24 | 175.4° | 173.5° |
| N1 | C24 | C25 | H25 | 64.8° | 65.9° |
| C24 | C25 | N8 | H24 | 120.1° | 119.7° |
| C24 | C25 | N8 | H25 | 120.1° | 119.7° |
| C24 | C25 | N8 | C2 | 52.8° | 51.1° |
| C24 | C25 | N8 | C26 | 125.4° | 128.8° |
| C25 | C24 | H22 | H23 | 120.0° | 120.0° |
| C24 | C25 | H24 | H25 | 119.8° | 120.5° |
| C56 | C37 | C38 | C36 | 179.0° | 179.6° |
| C56 | C37 | C36 | O4 | 3.3° | 0.3° |
| C56 | C37 | C36 | N9 | 175.0° | 179.7° |
| C56 | C37 | C38 | H45 | 179.3° | 179.7° |
| C25 | N8 | C2 | C26 | 178.2° | 179.9° |
| C25 | N8 | C2 | C1 | 117.9° | 170.9° |
| C25 | N8 | C26 | O2 | 12.7° | 174.3° |
| C25 | N8 | C26 | C27 | 165.1° | 5.6° |
| C25 | N8 | C2 | H4 | 121.4° | 68.7° |
| N8 | C25 | C24 | H22 | 64.7° | 66.1° |
| N8 | C25 | C24 | H23 | 175.3° | 173.8° |
| N8 | C25 | H24 | H25 | 119.7° | 120.5° |
| C38 | C37 | C36 | O4 | 177.7° | 180.0° |
| C38 | C37 | C36 | N9 | 4.0° | 0.1° |
| C37 | C38 | C39 | H46 | 178.0° | 180.0° |
| C38 | C37 | C56 | H66 | 176.4° | 180.0° |
| N8 | C2 | C1 | H4 | 121.0° | 120.3° |
| C2 | N8 | C26 | O2 | 165.4° | 5.7° |
| C2 | N8 | C26 | C27 | 16.8° | 174.3° |
| N8 | C2 | C1 | H3 | 59.6° | 68.5° |
| N8 | C2 | C1 | H1 | 179.6° | 171.5° |
| N8 | C2 | C1 | H2 | 60.4° | 51.5° |
| N8 | C2 | C3 | H6 | 59.7° | 66.2° |
| N8 | C2 | C3 | H5 | 179.8° | 173.8° |
| C2 | N8 | C25 | H24 | 172.9° | 170.9° |
| C2 | N8 | C25 | H25 | 67.3° | 68.6° |
| C1 | C2 | N8 | C26 | 60.3° | 9.1° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 176.1° | 53.5° |
| C1 | C2 | C3 | H5 | 55.9° | 66.5° |
| N8 | C26 | O2 | C27 | 177.8° | 179.9° |
| N8 | C26 | C27 | O3 | 117.4° | 180.0° |
| C26 | N8 | C2 | H4 | 60.5° | 111.3° |
| C26 | N8 | C25 | H24 | 5.3° | 9.1° |
| C26 | N8 | C25 | H25 | 114.5° | 111.5° |
| N8 | C26 | C27 | H26 | 2.9° | 60.0° |
| N8 | C26 | C27 | H27 | 122.3° | 60.0° |
| C37 | C36 | O4 | N9 | 178.2° | 179.9° |
| C37 | C36 | N9 | C35 | 170.1° | 179.9° |
| C37 | C36 | N9 | H44 | 9.9° | 0.1° |
| C36 | C37 | C38 | H45 | 0.3° | 0.1° |
| C36 | C37 | C56 | H66 | 2.6° | 0.3° |
| O2 | C26 | C27 | O3 | 60.4° | 0.0° |
| O2 | C26 | C27 | H26 | 179.3° | 120.0° |
| O2 | C26 | C27 | H27 | 59.9° | 120.0° |
| C26 | C27 | O3 | H26 | 120.3° | 120.0° |
| C26 | C27 | O3 | H27 | 120.3° | 120.0° |
| C26 | C27 | O3 | C28 | 174.8° | 180.0° |
| C26 | C27 | H26 | H27 | 119.1° | 120.0° |
| O4 | C36 | N9 | C35 | 11.6° | 0.0° |
| O4 | C36 | N9 | H44 | 168.4° | 180.0° |
| C36 | N9 | C35 | H44 | 180.0° | 180.0° |
| C36 | N9 | C35 | C34 | 161.5° | 180.0° |
| C36 | N9 | C35 | H43 | 75.8° | 60.0° |
| C36 | N9 | C35 | H42 | 38.8° | 60.0° |
| C27 | O3 | C28 | C29 | 179.8° | 180.0° |
| O3 | C27 | H26 | H27 | 119.1° | 120.0° |
| C27 | O3 | C28 | H28 | 59.8° | 60.0° |
| C27 | O3 | C28 | H29 | 59.5° | 60.0° |
| O3 | C28 | C29 | H28 | 120.4° | 120.0° |
| O3 | C28 | C29 | H29 | 120.4° | 120.0° |
| O3 | C28 | C29 | C30 | 73.3° | 180.0° |
| C28 | O3 | C27 | H26 | 54.5° | 60.0° |
| C28 | O3 | C27 | H27 | 64.9° | 60.0° |
| O3 | C28 | H28 | H29 | 118.9° | 120.1° |
| O3 | C28 | C29 | H30 | 47.7° | 60.0° |
| O3 | C28 | C29 | H31 | 165.7° | 60.0° |
| C28 | C29 | C30 | H30 | 121.0° | 119.9° |
| C28 | C29 | C30 | H31 | 121.0° | 120.0° |
| C28 | C29 | C30 | C31 | 57.4° | 180.0° |
| C29 | C28 | H28 | H29 | 118.8° | 120.0° |
| C28 | C29 | H30 | H31 | 117.0° | 120.0° |
| C28 | C29 | C30 | H32 | 178.4° | 60.0° |
| C28 | C29 | C30 | H33 | 63.5° | 60.0° |
| C29 | C30 | C31 | H32 | 121.0° | 120.0° |
| C29 | C30 | C31 | H33 | 121.0° | 120.0° |
| C29 | C30 | C31 | C32 | 175.5° | 180.0° |
| C30 | C29 | C28 | H28 | 166.3° | 60.0° |
| C30 | C29 | C28 | H29 | 47.1° | 60.0° |
| C30 | C29 | H30 | H31 | 116.9° | 120.0° |
| C29 | C30 | H32 | H33 | 117.0° | 120.1° |
| C29 | C30 | C31 | H34 | 63.8° | 60.0° |
| C29 | C30 | C31 | H35 | 54.9° | 60.0° |
| N9 | C35 | C34 | C33 | 54.6° | 180.0° |
| N9 | C35 | C34 | H43 | 122.7° | 120.0° |
| N9 | C35 | C34 | H42 | 122.7° | 120.0° |
| N9 | C35 | C34 | H40 | 174.9° | 60.0° |
| N9 | C35 | C34 | H41 | 65.6° | 60.0° |
| N9 | C35 | H43 | H42 | 110.8° | 120.0° |
| C30 | C31 | C32 | H34 | 120.7° | 120.0° |
| C30 | C31 | C32 | H35 | 120.7° | 120.0° |
| C30 | C31 | C32 | C33 | 63.7° | 180.0° |
| C31 | C30 | C29 | H30 | 63.5° | 60.0° |
| C31 | C30 | C29 | H31 | 178.4° | 60.0° |
| C31 | C30 | H32 | H33 | 117.0° | 119.9° |
| C30 | C31 | H34 | H35 | 118.0° | 119.9° |
| C30 | C31 | C32 | H36 | 56.9° | 60.0° |
| C30 | C31 | C32 | H37 | 175.8° | 60.0° |
| C31 | C32 | C33 | H36 | 120.5° | 120.0° |
| C31 | C32 | C33 | H37 | 120.5° | 119.9° |
| C31 | C32 | C33 | C34 | 178.1° | 180.0° |
| C32 | C31 | C30 | H32 | 54.6° | 59.9° |
| C32 | C31 | C30 | H33 | 63.5° | 60.0° |
| C32 | C31 | H34 | H35 | 118.0° | 120.0° |
| C31 | C32 | H36 | H37 | 118.4° | 120.0° |
| C31 | C32 | C33 | H38 | 57.3° | 60.0° |
| C31 | C32 | C33 | H39 | 61.2° | 60.1° |
| C32 | C33 | C34 | H38 | 120.8° | 120.0° |
| C32 | C33 | C34 | H39 | 120.8° | 120.0° |
| C32 | C33 | C34 | C35 | 170.6° | 180.0° |
| C33 | C32 | C31 | H34 | 175.7° | 60.0° |
| C33 | C32 | C31 | H35 | 57.0° | 60.0° |
| C33 | C32 | H36 | H37 | 118.4° | 120.0° |
| C32 | C33 | H38 | H39 | 117.6° | 120.0° |
| C32 | C33 | C34 | H40 | 69.1° | 59.9° |
| C32 | C33 | C34 | H41 | 50.3° | 60.0° |
| C33 | C34 | C35 | H40 | 120.3° | 120.0° |
| C33 | C34 | C35 | H41 | 120.2° | 120.0° |
| C34 | C33 | C32 | H36 | 61.4° | 60.0° |
| C34 | C33 | C32 | H37 | 57.5° | 60.0° |
| C34 | C33 | H38 | H39 | 117.6° | 120.0° |
| C33 | C34 | H40 | H41 | 119.2° | 120.0° |
| C33 | C34 | C35 | H43 | 177.3° | 60.0° |
| C33 | C34 | C35 | H42 | 68.0° | 60.0° |
| C35 | C34 | C33 | H38 | 49.8° | 60.0° |
| C35 | C34 | C33 | H39 | 68.6° | 60.0° |
| C35 | C34 | H40 | H41 | 119.2° | 120.0° |
| C34 | C35 | H43 | H42 | 110.7° | 120.0° |
| C34 | C35 | N9 | H44 | 18.5° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
| H3 | C1 | C2 | H4 | 61.4° | 51.8° |
| H1 | C1 | C2 | H4 | 58.6° | 68.2° |
| H2 | C1 | C2 | H4 | 178.6° | 171.9° |
| H4 | C2 | C3 | H6 | 57.5° | 174.1° |
| H4 | C2 | C3 | H5 | 62.6° | 54.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H12 | C14 | C15 | H13 | 0.2° | 0.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.1° |
| H16 | C20 | H17 | H15 | 120.0° | 120.1° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
| H22 | C24 | C25 | H24 | 55.4° | 53.6° |
| H22 | C24 | C25 | H25 | 175.2° | 174.1° |
| H23 | C24 | C25 | H24 | 64.6° | 66.5° |
| H23 | C24 | C25 | H25 | 55.2° | 54.0° |
| H28 | C28 | C29 | H30 | 72.7° | 180.0° |
| H28 | C28 | C29 | H31 | 45.3° | 60.0° |
| H29 | C28 | C29 | H30 | 168.0° | 60.0° |
| H29 | C28 | C29 | H31 | 73.9° | 179.9° |
| H30 | C29 | C30 | H32 | 57.4° | 180.0° |
| H30 | C29 | C30 | H33 | 175.5° | 59.9° |
| H31 | C29 | C30 | H32 | 60.6° | 60.0° |
| H31 | C29 | C30 | H33 | 57.5° | 180.0° |
| H32 | C30 | C31 | H34 | 175.2° | 180.0° |
| H32 | C30 | C31 | H35 | 66.1° | 60.0° |
| H33 | C30 | C31 | H34 | 57.2° | 60.1° |
| H33 | C30 | C31 | H35 | 175.9° | 180.0° |
| H34 | C31 | C32 | H36 | 63.8° | 180.0° |
| H34 | C31 | C32 | H37 | 55.1° | 60.0° |
| H35 | C31 | C32 | H36 | 177.5° | 60.0° |
| H35 | C31 | C32 | H37 | 63.5° | 180.0° |
| H36 | C32 | C33 | H38 | 177.8° | 180.0° |
| H36 | C32 | C33 | H39 | 59.4° | 59.9° |
| H37 | C32 | C33 | H38 | 63.3° | 59.9° |
| H37 | C32 | C33 | H39 | 178.3° | 180.0° |
| H38 | C33 | C34 | H40 | 170.1° | 180.0° |
| H38 | C33 | C34 | H41 | 70.4° | 60.0° |
| H39 | C33 | C34 | H40 | 51.7° | 60.0° |
| H39 | C33 | C34 | H41 | 171.1° | 180.0° |
| H40 | C34 | C35 | H43 | 62.4° | 180.0° |
| H40 | C34 | C35 | H42 | 52.2° | 60.0° |
| H41 | C34 | C35 | H43 | 57.1° | 60.0° |
| H41 | C34 | C35 | H42 | 171.7° | NaN° |
| H43 | C35 | N9 | H44 | 104.2° | 120.0° |
| H42 | C35 | N9 | H44 | 141.2° | 120.0° |
| H45 | C38 | C39 | H46 | 2.0° | 0.0° |
| H46 | C39 | C40 | H47 | 6.1° | 0.3° |
| H48 | C43 | C44 | H49 | 2.0° | 0.0° |
| H50 | N10 | C47 | H51 | 148.7° | 145.1° |
| H51 | C47 | C48 | H53 | 160.5° | 175.0° |
| H51 | C47 | C48 | H52 | 81.7° | 65.0° |
| H53 | C48 | C49 | H55 | 161.4° | 180.0° |
| H53 | C48 | C49 | H54 | 42.9° | 60.0° |
| H52 | C48 | C49 | H55 | 80.8° | 60.0° |
| H52 | C48 | C49 | H54 | 160.7° | 180.0° |
| H57 | C51 | H58 | H56 | 120.0° | 120.1° |
| H61 | C52 | H59 | H60 | 120.0° | 120.1° |
| H64 | C53 | H62 | H63 | 120.0° | 120.1° |
