A1CSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.50Å | 1.50Å | |
| O2 | C5 | sing | 1.38Å | 1.38Å | |
| O2 | C4 | sing | 1.39Å | 1.39Å | |
| N6 | C44 | doub | 1.33Å | 1.33Å | Aromatic |
| N6 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| O3 | C5 | sing | 1.41Å | 1.41Å | |
| O3 | C7 | sing | 1.37Å | 1.37Å | |
| C9 | C8 | sing | 1.50Å | 1.50Å | |
| C3 | C4 | doub | 1.32Å | 1.32Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C44 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.49Å | 1.49Å | |
| O1 | C2 | sing | 1.44Å | 1.44Å | |
| N7 | C45 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C50 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C51 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | N5 | sing | 1.40Å | 1.40Å | |
| C14 | O5 | doub | 1.20Å | 1.20Å | |
| C14 | C13 | sing | 1.46Å | 1.46Å | |
| C50 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.51Å | |
| C46 | C48 | sing | 1.43Å | 1.43Å | Aromatic |
| O10 | C42 | doub | 1.21Å | 1.21Å | |
| N5 | C42 | sing | 1.37Å | 1.37Å | |
| C13 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C42 | O9 | sing | 1.34Å | 1.34Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | C41 | sing | 1.54Å | 1.54Å | |
| C10 | O4 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.42Å | 1.42Å | Aromatic |
| N8 | C48 | doub | 1.32Å | 1.32Å | Aromatic |
| C48 | C49 | sing | 1.50Å | 1.50Å | |
| O9 | C41 | sing | 1.46Å | 1.46Å | |
| C41 | C39 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.44Å | 1.44Å | |
| C11 | C53 | sing | 1.46Å | 1.46Å | |
| C15 | N1 | doub | 1.29Å | 1.29Å | |
| C15 | C25 | sing | 1.40Å | 1.40Å | |
| N1 | C16 | sing | 1.48Å | 1.48Å | |
| C39 | C40 | sing | 1.52Å | 1.52Å | |
| C39 | C38 | sing | 1.53Å | 1.53Å | |
| O8 | C38 | sing | 1.42Å | 1.42Å | |
| C53 | O11 | doub | 1.22Å | 1.22Å | |
| C53 | C26 | sing | 1.49Å | 1.49Å | |
| C21 | C20 | sing | 1.52Å | 1.52Å | |
| C23 | N2 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.52Å | 1.52Å | |
| C19 | N2 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C38 | C36 | sing | 1.54Å | 1.54Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| C24 | C16 | sing | 1.52Å | 1.52Å | |
| C20 | C22 | sing | 1.52Å | 1.52Å | |
| C25 | C26 | doub | 1.40Å | 1.40Å | |
| C25 | N3 | sing | 1.34Å | 1.34Å | |
| C18 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | N3 | sing | 1.48Å | 1.48Å | |
| C26 | N4 | sing | 1.39Å | 1.39Å | |
| C36 | C37 | sing | 1.52Å | 1.52Å | |
| C36 | C35 | sing | 1.54Å | 1.54Å | |
| O7 | C35 | sing | 1.43Å | 1.43Å | |
| N4 | C27 | sing | 1.36Å | 1.36Å | |
| C35 | C33 | sing | 1.54Å | 1.54Å | |
| O6 | C27 | doub | 1.23Å | 1.23Å | |
| C27 | C28 | sing | 1.49Å | 1.49Å | |
| C33 | C34 | sing | 1.52Å | 1.52Å | |
| C33 | C32 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | doub | 1.32Å | 1.32Å | |
| C31 | C30 | sing | 1.45Å | 1.45Å | |
| C28 | C30 | doub | 1.34Å | 1.34Å | |
| C28 | C29 | sing | 1.50Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.10Å | 1.10Å | |
| C6 | H3 | sing | 1.10Å | 1.10Å | |
| C6 | H4 | sing | 1.10Å | 1.10Å | |
| C9 | H5 | sing | 1.10Å | 1.10Å | |
| C9 | H6 | sing | 1.10Å | 1.10Å | |
| C9 | H7 | sing | 1.10Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.10Å | 1.10Å | |
| C1 | H11 | sing | 1.10Å | 1.10Å | |
| C1 | H12 | sing | 1.10Å | 1.10Å | |
| C17 | H13 | sing | 1.10Å | 1.10Å | |
| C17 | H14 | sing | 1.10Å | 1.10Å | |
| C18 | H15 | sing | 1.10Å | 1.10Å | |
| C18 | H16 | sing | 1.10Å | 1.10Å | |
| C19 | H17 | sing | 1.10Å | 1.10Å | |
| C19 | H18 | sing | 1.10Å | 1.10Å | |
| C2 | H19 | sing | 1.10Å | 1.10Å | |
| C20 | H20 | sing | 1.10Å | 1.10Å | |
| C21 | H21 | sing | 1.10Å | 1.10Å | |
| C21 | H22 | sing | 1.10Å | 1.10Å | |
| C21 | H23 | sing | 1.10Å | 1.10Å | |
| C22 | H24 | sing | 1.10Å | 1.10Å | |
| C22 | H25 | sing | 1.10Å | 1.10Å | |
| C22 | H26 | sing | 1.10Å | 1.10Å | |
| C23 | H27 | sing | 1.10Å | 1.10Å | |
| C23 | H28 | sing | 1.10Å | 1.10Å | |
| C24 | H29 | sing | 1.10Å | 1.10Å | |
| C24 | H30 | sing | 1.10Å | 1.10Å | |
| C29 | H32 | sing | 1.10Å | 1.10Å | |
| C29 | H33 | sing | 1.10Å | 1.10Å | |
| C29 | H34 | sing | 1.10Å | 1.10Å | |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C31 | H36 | sing | 1.08Å | 1.08Å | |
| C32 | H37 | sing | 1.08Å | 1.08Å | |
| C33 | H38 | sing | 1.10Å | 1.10Å | |
| C34 | H39 | sing | 1.10Å | 1.10Å | |
| C34 | H40 | sing | 1.10Å | 1.10Å | |
| C34 | H41 | sing | 1.10Å | 1.10Å | |
| C35 | H42 | sing | 1.10Å | 1.10Å | |
| C36 | H43 | sing | 1.10Å | 1.10Å | |
| C37 | H44 | sing | 1.10Å | 1.10Å | |
| C37 | H45 | sing | 1.10Å | 1.10Å | |
| C37 | H46 | sing | 1.10Å | 1.10Å | |
| C38 | H47 | sing | 1.10Å | 1.10Å | |
| C39 | H48 | sing | 1.10Å | 1.10Å | |
| C40 | H49 | sing | 1.10Å | 1.10Å | |
| C40 | H50 | sing | 1.10Å | 1.10Å | |
| C40 | H51 | sing | 1.10Å | 1.10Å | |
| C41 | H52 | sing | 1.10Å | 1.10Å | |
| C44 | H53 | sing | 1.08Å | 1.08Å | |
| C45 | H54 | sing | 1.08Å | 1.08Å | |
| C47 | H55 | sing | 1.10Å | 1.10Å | |
| C47 | H56 | sing | 1.10Å | 1.10Å | |
| C47 | H57 | sing | 1.10Å | 1.10Å | |
| C49 | H58 | sing | 1.10Å | 1.10Å | |
| C49 | H59 | sing | 1.10Å | 1.10Å | |
| C49 | H60 | sing | 1.10Å | 1.10Å | |
| C51 | H61 | sing | 1.10Å | 1.10Å | |
| C52 | H62 | sing | 1.10Å | 1.10Å | |
| C52 | H63 | sing | 1.10Å | 1.10Å | |
| C52 | H64 | sing | 1.10Å | 1.10Å | |
| N4 | H65 | sing | 1.00Å | 1.00Å | |
| N5 | H66 | sing | 1.00Å | 1.00Å | |
| O4 | H67 | sing | 0.95Å | 0.95Å | |
| O7 | H68 | sing | 0.95Å | 0.95Å | |
| O8 | H69 | sing | 0.95Å | 0.95Å | |
| N3 | H8 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 114.2° | 114.2° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| C6 | C5 | O2 | 103.0° | 103.0° |
| C6 | C5 | O3 | 104.9° | 104.9° |
| C6 | C5 | C14 | 106.4° | 106.4° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | O2 | C4 | 114.4° | 114.4° |
| O2 | C5 | O3 | 112.9° | 112.9° |
| O2 | C5 | C14 | 122.7° | 122.7° |
| O2 | C4 | C3 | 131.1° | 131.1° |
| O2 | C4 | H1 | 114.4° | 114.4° |
| C44 | N6 | N7 | 105.3° | 105.3° |
| N6 | C44 | C43 | 111.4° | 111.4° |
| N6 | C44 | H53 | 124.3° | 124.3° |
| N6 | N7 | C45 | 127.2° | 127.2° |
| N6 | N7 | C50 | 111.7° | 111.7° |
| C5 | O3 | C7 | 104.7° | 104.7° |
| O3 | C5 | C14 | 105.4° | 105.4° |
| O3 | C7 | C8 | 122.0° | 122.0° |
| O3 | C7 | C13 | 113.7° | 113.7° |
| C9 | C8 | C7 | 121.1° | 121.1° |
| C9 | C8 | C10 | 123.3° | 123.3° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C4 | C3 | C2 | 126.4° | 126.4° |
| C3 | C4 | H1 | 114.5° | 114.5° |
| C4 | C3 | H9 | 116.8° | 116.8° |
| C3 | C2 | O1 | 108.8° | 108.8° |
| C3 | C2 | C51 | 121.2° | 121.2° |
| C2 | C3 | H9 | 116.8° | 116.8° |
| C3 | C2 | H19 | 105.2° | 105.2° |
| C44 | C43 | C50 | 106.8° | 106.8° |
| C44 | C43 | N5 | 126.7° | 126.7° |
| C43 | C44 | H53 | 124.3° | 124.3° |
| C5 | C14 | O5 | 121.7° | 121.7° |
| C5 | C14 | C13 | 104.0° | 104.0° |
| O1 | C2 | C51 | 109.7° | 109.7° |
| O1 | C2 | H19 | 105.9° | 105.9° |
| C45 | N7 | C50 | 121.1° | 121.1° |
| N7 | C45 | C46 | 118.3° | 118.3° |
| N7 | C45 | H54 | 120.9° | 120.9° |
| N7 | C50 | C43 | 104.8° | 104.8° |
| N7 | C50 | N8 | 121.6° | 121.6° |
| C45 | C46 | C47 | 120.6° | 120.6° |
| C45 | C46 | C48 | 118.0° | 118.0° |
| C46 | C45 | H54 | 120.9° | 120.9° |
| C2 | C51 | C52 | 112.7° | 112.7° |
| C2 | C51 | C41 | 113.3° | 113.3° |
| C51 | C2 | H19 | 104.9° | 104.9° |
| C2 | C51 | H61 | 106.9° | 106.9° |
| C8 | C7 | C13 | 124.4° | 124.4° |
| C7 | C8 | C10 | 115.6° | 115.6° |
| C7 | C13 | C14 | 104.0° | 104.0° |
| C7 | C13 | C12 | 120.5° | 120.5° |
| C8 | C10 | O4 | 117.2° | 117.2° |
| C8 | C10 | C11 | 122.4° | 122.4° |
| C50 | C43 | N5 | 126.5° | 126.5° |
| C43 | C50 | N8 | 133.6° | 133.6° |
| C43 | N5 | C42 | 122.8° | 122.8° |
| C43 | N5 | H66 | 118.6° | 118.6° |
| O5 | C14 | C13 | 134.2° | 134.2° |
| C14 | C13 | C12 | 135.5° | 135.5° |
| C50 | N8 | C48 | 118.3° | 118.3° |
| C47 | C46 | C48 | 121.4° | 121.4° |
| C46 | C47 | H55 | 109.5° | 109.5° |
| C46 | C47 | H56 | 109.5° | 109.4° |
| C46 | C47 | H57 | 109.5° | 109.5° |
| C46 | C48 | N8 | 122.7° | 122.7° |
| C46 | C48 | C49 | 121.3° | 121.3° |
| O10 | C42 | N5 | 124.4° | 124.4° |
| O10 | C42 | O9 | 125.6° | 125.6° |
| N5 | C42 | O9 | 110.1° | 110.1° |
| C42 | N5 | H66 | 118.6° | 118.6° |
| C13 | C12 | C11 | 116.4° | 116.4° |
| C13 | C12 | C15 | 124.0° | 124.0° |
| C42 | O9 | C41 | 116.7° | 116.7° |
| C52 | C51 | C41 | 109.8° | 109.8° |
| C52 | C51 | H61 | 106.9° | 107.0° |
| C51 | C52 | H62 | 109.5° | 109.5° |
| C51 | C52 | H63 | 109.5° | 109.5° |
| C51 | C52 | H64 | 109.5° | 109.5° |
| C51 | C41 | O9 | 110.4° | 110.4° |
| C51 | C41 | C39 | 116.4° | 116.4° |
| C51 | C41 | H52 | 106.8° | 106.8° |
| C41 | C51 | H61 | 106.9° | 106.9° |
| O4 | C10 | C11 | 120.4° | 120.4° |
| C10 | O4 | H67 | 109.5° | 109.5° |
| C10 | C11 | C12 | 120.8° | 120.8° |
| C10 | C11 | C53 | 120.1° | 120.1° |
| N8 | C48 | C49 | 116.0° | 116.0° |
| C48 | C49 | H58 | 109.5° | 109.5° |
| C48 | C49 | H59 | 109.5° | 109.5° |
| C48 | C49 | H60 | 109.5° | 109.5° |
| O9 | C41 | C39 | 108.4° | 108.4° |
| O9 | C41 | H52 | 107.6° | 107.6° |
| C41 | C39 | C40 | 110.8° | 110.8° |
| C41 | C39 | C38 | 110.6° | 110.6° |
| C41 | C39 | H48 | 108.1° | 108.1° |
| C39 | C41 | H52 | 106.8° | 106.8° |
| C11 | C12 | C15 | 119.6° | 119.6° |
| C12 | C11 | C53 | 119.1° | 119.1° |
| C12 | C15 | N1 | 125.5° | 125.5° |
| C12 | C15 | C25 | 121.1° | 121.1° |
| C11 | C53 | O11 | 119.2° | 119.2° |
| C11 | C53 | C26 | 119.2° | 119.2° |
| N1 | C15 | C25 | 113.3° | 113.3° |
| C15 | N1 | C16 | 107.1° | 107.1° |
| C15 | C25 | C26 | 121.4° | 121.4° |
| C15 | C25 | N3 | 107.1° | 107.1° |
| N1 | C16 | C24 | 109.6° | 109.6° |
| N1 | C16 | C17 | 110.2° | 110.2° |
| N1 | C16 | N3 | 103.1° | 103.1° |
| C40 | C39 | C38 | 110.8° | 110.8° |
| C40 | C39 | H48 | 108.3° | 108.3° |
| C39 | C40 | H49 | 109.5° | 109.5° |
| C39 | C40 | H50 | 109.5° | 109.5° |
| C39 | C40 | H51 | 109.5° | 109.5° |
| C39 | C38 | O8 | 109.8° | 109.8° |
| C39 | C38 | C36 | 115.7° | 115.7° |
| C39 | C38 | H47 | 107.1° | 107.1° |
| C38 | C39 | H48 | 108.2° | 108.2° |
| O8 | C38 | C36 | 108.6° | 108.6° |
| O8 | C38 | H47 | 108.4° | 108.4° |
| C38 | O8 | H69 | 109.5° | 109.5° |
| O11 | C53 | C26 | 121.6° | 121.6° |
| C53 | C26 | C25 | 117.9° | 117.9° |
| C53 | C26 | N4 | 121.2° | 121.2° |
| C21 | C20 | C19 | 110.5° | 110.5° |
| C21 | C20 | C22 | 111.4° | 111.4° |
| C21 | C20 | H20 | 108.0° | 108.0° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H22 | 109.5° | 109.5° |
| C20 | C21 | H23 | 109.4° | 109.5° |
| N2 | C23 | C24 | 110.8° | 110.8° |
| C23 | N2 | C19 | 110.5° | 110.5° |
| C23 | N2 | C18 | 109.7° | 109.7° |
| N2 | C23 | H27 | 109.1° | 109.1° |
| N2 | C23 | H28 | 109.2° | 109.2° |
| C23 | C24 | C16 | 110.5° | 110.5° |
| C24 | C23 | H27 | 109.2° | 109.2° |
| C24 | C23 | H28 | 109.1° | 109.1° |
| C23 | C24 | H29 | 109.2° | 109.2° |
| C23 | C24 | H30 | 109.2° | 109.2° |
| N2 | C19 | C20 | 113.0° | 113.0° |
| C19 | N2 | C18 | 110.5° | 110.5° |
| N2 | C19 | H17 | 108.6° | 108.6° |
| N2 | C19 | H18 | 108.6° | 108.6° |
| C19 | C20 | C22 | 110.9° | 110.9° |
| C20 | C19 | H17 | 108.6° | 108.6° |
| C20 | C19 | H18 | 108.6° | 108.6° |
| C19 | C20 | H20 | 107.9° | 107.9° |
| C38 | C36 | C37 | 110.5° | 110.5° |
| C38 | C36 | C35 | 113.6° | 113.6° |
| C38 | C36 | H43 | 107.2° | 107.2° |
| C36 | C38 | H47 | 107.0° | 107.0° |
| N2 | C18 | C17 | 110.8° | 110.8° |
| N2 | C18 | H15 | 109.2° | 109.2° |
| N2 | C18 | H16 | 109.1° | 109.1° |
| C24 | C16 | C17 | 109.9° | 109.9° |
| C24 | C16 | N3 | 111.8° | 111.8° |
| C16 | C24 | H29 | 109.2° | 109.2° |
| C16 | C24 | H30 | 109.2° | 109.2° |
| C22 | C20 | H20 | 108.0° | 108.0° |
| C20 | C22 | H24 | 109.5° | 109.5° |
| C20 | C22 | H25 | 109.5° | 109.5° |
| C20 | C22 | H26 | 109.5° | 109.5° |
| C26 | C25 | N3 | 131.5° | 131.5° |
| C25 | C26 | N4 | 120.8° | 120.8° |
| C25 | N3 | C16 | 108.9° | 108.9° |
| C25 | N3 | H8 | 109.6° | 109.6° |
| C18 | C17 | C16 | 110.4° | 110.4° |
| C18 | C17 | H13 | 109.3° | 109.3° |
| C18 | C17 | H14 | 109.2° | 109.2° |
| C17 | C18 | H15 | 109.1° | 109.1° |
| C17 | C18 | H16 | 109.1° | 109.1° |
| C17 | C16 | N3 | 112.0° | 112.0° |
| C16 | C17 | H13 | 109.2° | 109.2° |
| C16 | C17 | H14 | 109.2° | 109.2° |
| C16 | N3 | H8 | 109.6° | 109.6° |
| C26 | N4 | C27 | 125.8° | 125.8° |
| C26 | N4 | H65 | 117.1° | 117.1° |
| C37 | C36 | C35 | 110.6° | 110.6° |
| C37 | C36 | H43 | 107.4° | 107.4° |
| C36 | C37 | H44 | 109.5° | 109.5° |
| C36 | C37 | H45 | 109.5° | 109.5° |
| C36 | C37 | H46 | 109.5° | 109.5° |
| C36 | C35 | O7 | 109.2° | 109.2° |
| C36 | C35 | C33 | 114.9° | 114.9° |
| C36 | C35 | H42 | 108.0° | 108.0° |
| C35 | C36 | H43 | 107.2° | 107.2° |
| O7 | C35 | C33 | 107.2° | 107.2° |
| O7 | C35 | H42 | 109.4° | 109.4° |
| C35 | O7 | H68 | 109.5° | 109.5° |
| N4 | C27 | O6 | 121.8° | 121.8° |
| N4 | C27 | C28 | 117.0° | 117.0° |
| C27 | N4 | H65 | 117.1° | 117.1° |
| C35 | C33 | C34 | 110.7° | 110.7° |
| C35 | C33 | C32 | 113.4° | 113.4° |
| C35 | C33 | H38 | 107.7° | 107.7° |
| C33 | C35 | H42 | 108.0° | 108.0° |
| O6 | C27 | C28 | 121.2° | 121.2° |
| C27 | C28 | C30 | 124.7° | 124.7° |
| C27 | C28 | C29 | 112.3° | 112.3° |
| C34 | C33 | C32 | 108.8° | 108.8° |
| C34 | C33 | H38 | 107.9° | 107.9° |
| C33 | C34 | H39 | 109.5° | 109.5° |
| C33 | C34 | H40 | 109.5° | 109.5° |
| C33 | C34 | H41 | 109.5° | 109.5° |
| C33 | C32 | C31 | 127.9° | 127.9° |
| C33 | C32 | H37 | 116.0° | 116.0° |
| C32 | C33 | H38 | 108.1° | 108.1° |
| C32 | C31 | C30 | 123.7° | 123.7° |
| C32 | C31 | H36 | 118.1° | 118.1° |
| C31 | C32 | H37 | 116.1° | 116.1° |
| C31 | C30 | C28 | 134.2° | 134.2° |
| C31 | C30 | H35 | 112.9° | 112.9° |
| C30 | C31 | H36 | 118.2° | 118.2° |
| C30 | C28 | C29 | 123.0° | 123.0° |
| C28 | C30 | H35 | 112.9° | 112.9° |
| C28 | C29 | H32 | 109.5° | 109.5° |
| C28 | C29 | H33 | 109.5° | 109.5° |
| C28 | C29 | H34 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.5° |
| H21 | C21 | H23 | 109.5° | 109.4° |
| H22 | C21 | H23 | 109.5° | 109.5° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H24 | C22 | H26 | 109.5° | 109.5° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.5° |
| H29 | C24 | H30 | 109.5° | 109.5° |
| H32 | C29 | H33 | 109.4° | 109.4° |
| H32 | C29 | H34 | 109.5° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H39 | C34 | H41 | 109.4° | 109.4° |
| H40 | C34 | H41 | 109.5° | 109.5° |
| H44 | C37 | H45 | 109.5° | 109.5° |
| H44 | C37 | H46 | 109.5° | 109.5° |
| H45 | C37 | H46 | 109.5° | 109.5° |
| H49 | C40 | H50 | 109.5° | 109.5° |
| H49 | C40 | H51 | 109.5° | 109.5° |
| H50 | C40 | H51 | 109.5° | 109.5° |
| H55 | C47 | H56 | 109.4° | 109.5° |
| H55 | C47 | H57 | 109.5° | 109.4° |
| H56 | C47 | H57 | 109.5° | 109.5° |
| H58 | C49 | H59 | 109.4° | 109.4° |
| H58 | C49 | H60 | 109.5° | 109.5° |
| H59 | C49 | H60 | 109.5° | 109.5° |
| H62 | C52 | H63 | 109.4° | 109.4° |
| H62 | C52 | H64 | 109.5° | 109.5° |
| H63 | C52 | H64 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 61.2° | 61.2° |
| C1 | O1 | C2 | C51 | 164.1° | 164.1° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | O1 | C2 | H19 | 51.4° | 51.4° |
| C6 | C5 | O2 | O3 | 112.6° | 112.6° |
| C6 | C5 | O2 | C14 | 119.5° | 119.5° |
| C6 | C5 | O2 | C4 | 163.8° | 163.8° |
| C6 | C5 | O3 | C14 | 112.1° | 112.1° |
| C6 | C5 | O3 | C7 | 139.6° | 139.6° |
| C6 | C5 | C14 | O5 | 41.9° | 41.9° |
| C6 | C5 | C14 | C13 | 138.9° | 138.9° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| O2 | C5 | O3 | C14 | 136.5° | 136.5° |
| O2 | C5 | O3 | C7 | 109.0° | 109.0° |
| C5 | O2 | C4 | C3 | 179.6° | 179.6° |
| O2 | C5 | C14 | O5 | 76.0° | 76.0° |
| O2 | C5 | C14 | C13 | 103.2° | 103.2° |
| C5 | O2 | C4 | H1 | 0.4° | 0.4° |
| O2 | C5 | C6 | H2 | 180.0° | 180.0° |
| O2 | C5 | C6 | H3 | 60.0° | 60.0° |
| O2 | C5 | C6 | H4 | 60.0° | 60.0° |
| C4 | O2 | C5 | O3 | 83.6° | 83.6° |
| O2 | C4 | C3 | H1 | 180.0° | 180.0° |
| O2 | C4 | C3 | C2 | 179.5° | 179.5° |
| C4 | O2 | C5 | C14 | 44.3° | 44.3° |
| O2 | C4 | C3 | H9 | 0.4° | 0.4° |
| N6 | C44 | C43 | H53 | 180.0° | 180.0° |
| C44 | N6 | N7 | C45 | 179.8° | 179.8° |
| C44 | N6 | N7 | C50 | 0.2° | 0.2° |
| N6 | C44 | C43 | C50 | 0.4° | 0.4° |
| N6 | C44 | C43 | N5 | 179.7° | 179.7° |
| N7 | N6 | C44 | C43 | 0.4° | 0.4° |
| N6 | N7 | C45 | C50 | 180.0° | 180.0° |
| N6 | N7 | C45 | C46 | 179.9° | 179.9° |
| N6 | N7 | C50 | C43 | 0.1° | 0.1° |
| N6 | N7 | C50 | N8 | 180.0° | 180.0° |
| N7 | N6 | C44 | H53 | 179.6° | 179.6° |
| N6 | N7 | C45 | H54 | 0.2° | 0.2° |
| C5 | O3 | C7 | C8 | 161.6° | 161.6° |
| C5 | O3 | C7 | C13 | 17.5° | 17.5° |
| O3 | C5 | C14 | O5 | 153.0° | 153.0° |
| O3 | C5 | C14 | C13 | 27.9° | 27.9° |
| O3 | C5 | C6 | H2 | 61.6° | 61.6° |
| O3 | C5 | C6 | H3 | 178.4° | 178.3° |
| O3 | C5 | C6 | H4 | 58.4° | 58.4° |
| O3 | C7 | C8 | C9 | 1.2° | 1.2° |
| C7 | O3 | C5 | C14 | 27.4° | 27.4° |
| O3 | C7 | C8 | C13 | 178.9° | 178.9° |
| O3 | C7 | C8 | C10 | 179.0° | 179.0° |
| O3 | C7 | C13 | C14 | 0.4° | 0.4° |
| O3 | C7 | C13 | C12 | 178.8° | 178.8° |
| C9 | C8 | C7 | C10 | 179.8° | 179.8° |
| C9 | C8 | C7 | C13 | 179.9° | 179.9° |
| C9 | C8 | C10 | O4 | 0.0° | 0.0° |
| C9 | C8 | C10 | C11 | 180.0° | 180.0° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C8 | C9 | H5 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 106.1° | 106.1° |
| C4 | C3 | C2 | C51 | 22.4° | 22.4° |
| C4 | C3 | C2 | H19 | 140.8° | 140.8° |
| C3 | C2 | O1 | C51 | 134.7° | 134.7° |
| C3 | C2 | O1 | H19 | 112.6° | 112.6° |
| C3 | C2 | C51 | H19 | 118.5° | 118.5° |
| C3 | C2 | C51 | C52 | 65.3° | 65.3° |
| C3 | C2 | C51 | C41 | 169.4° | 169.4° |
| C2 | C3 | C4 | H1 | 0.4° | 0.4° |
| C3 | C2 | C51 | H61 | 51.9° | 51.9° |
| C44 | C43 | C50 | N7 | 0.3° | 0.3° |
| C44 | C43 | C50 | N5 | 179.3° | 179.3° |
| C44 | C43 | C50 | N8 | 179.8° | 179.8° |
| C44 | C43 | N5 | C42 | 49.0° | 49.0° |
| C44 | C43 | N5 | H66 | 131.0° | 131.0° |
| C5 | C14 | C13 | C7 | 17.1° | 17.1° |
| C5 | C14 | O5 | C13 | 178.9° | 178.9° |
| C5 | C14 | C13 | C12 | 162.0° | 162.0° |
| C14 | C5 | C6 | H2 | 49.7° | 49.7° |
| C14 | C5 | C6 | H3 | 70.3° | 70.3° |
| C14 | C5 | C6 | H4 | 169.7° | 169.7° |
| O1 | C2 | C51 | H19 | 113.4° | 113.4° |
| O1 | C2 | C51 | C52 | 62.8° | 62.8° |
| O1 | C2 | C51 | C41 | 62.5° | 62.5° |
| O1 | C2 | C3 | H9 | 73.9° | 73.9° |
| C2 | O1 | C1 | H10 | 180.0° | 180.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 60.0° |
| O1 | C2 | C51 | H61 | 180.0° | 180.0° |
| N7 | C45 | C46 | H54 | 180.0° | 180.0° |
| C45 | N7 | C50 | C43 | 179.9° | 179.9° |
| C45 | N7 | C50 | N8 | 0.0° | 0.0° |
| N7 | C45 | C46 | C47 | 180.0° | 180.0° |
| N7 | C45 | C46 | C48 | 0.1° | 0.1° |
| C50 | N7 | C45 | C46 | 0.1° | 0.1° |
| N7 | C50 | C43 | N8 | 179.9° | 179.9° |
| N7 | C50 | C43 | N5 | 179.6° | 179.6° |
| N7 | C50 | N8 | C48 | 0.1° | 0.1° |
| C50 | N7 | C45 | H54 | 179.9° | 179.9° |
| C45 | C46 | C47 | C48 | 179.9° | 179.9° |
| C45 | C46 | C48 | N8 | 0.0° | 0.0° |
| C45 | C46 | C48 | C49 | 179.9° | 179.9° |
| C45 | C46 | C47 | H55 | 90.0° | 90.0° |
| C45 | C46 | C47 | H56 | 150.1° | 150.1° |
| C45 | C46 | C47 | H57 | 30.1° | 30.0° |
| C2 | C51 | C52 | C41 | 127.2° | 127.2° |
| C2 | C51 | C52 | H61 | 117.2° | 117.2° |
| C2 | C51 | C41 | H61 | 117.5° | 117.4° |
| C2 | C51 | C41 | O9 | 48.3° | 48.3° |
| C2 | C51 | C41 | C39 | 172.4° | 172.4° |
| C51 | C2 | C3 | H9 | 157.6° | 157.6° |
| C2 | C51 | C41 | H52 | 68.4° | 68.4° |
| C2 | C51 | C52 | H62 | 180.0° | 180.0° |
| C2 | C51 | C52 | H63 | 60.0° | 60.0° |
| C2 | C51 | C52 | H64 | 60.0° | 60.0° |
| C8 | C7 | C13 | C14 | 179.4° | 179.4° |
| C8 | C7 | C13 | C12 | 0.2° | 0.2° |
| C7 | C8 | C10 | O4 | 179.8° | 179.8° |
| C7 | C8 | C10 | C11 | 0.1° | 0.1° |
| C7 | C8 | C9 | H5 | 90.1° | 90.1° |
| C7 | C8 | C9 | H6 | 149.9° | 149.9° |
| C7 | C8 | C9 | H7 | 29.9° | 29.9° |
| C13 | C7 | C8 | C10 | 0.1° | 0.1° |
| C7 | C13 | C14 | O5 | 163.9° | 163.9° |
| C7 | C13 | C14 | C12 | 179.1° | 179.1° |
| C7 | C13 | C12 | C11 | 0.3° | 0.3° |
| C7 | C13 | C12 | C15 | 179.3° | 179.3° |
| C8 | C10 | O4 | C11 | 179.9° | 179.9° |
| C8 | C10 | C11 | C12 | 0.0° | 0.0° |
| C8 | C10 | C11 | C53 | 179.7° | 179.7° |
| C10 | C8 | C9 | H5 | 90.1° | 90.1° |
| C10 | C8 | C9 | H6 | 29.9° | 29.9° |
| C10 | C8 | C9 | H7 | 149.9° | 149.9° |
| C8 | C10 | O4 | H67 | 175.8° | 175.8° |
| C50 | C43 | N5 | C42 | 130.2° | 130.2° |
| C43 | C50 | N8 | C48 | 180.0° | 180.0° |
| C50 | C43 | C44 | H53 | 179.6° | 179.6° |
| C50 | C43 | N5 | H66 | 49.8° | 49.8° |
| N5 | C43 | C50 | N8 | 0.4° | 0.4° |
| C43 | N5 | C42 | O10 | 3.1° | 3.1° |
| C43 | N5 | C42 | H66 | 180.0° | 180.0° |
| C43 | N5 | C42 | O9 | 177.5° | 177.5° |
| N5 | C43 | C44 | H53 | 0.2° | 0.2° |
| O5 | C14 | C13 | C12 | 17.0° | 17.0° |
| C14 | C13 | C12 | C11 | 179.3° | 179.3° |
| C14 | C13 | C12 | C15 | 0.4° | 0.4° |
| C50 | N8 | C48 | C46 | 0.1° | 0.1° |
| C50 | N8 | C48 | C49 | 180.0° | 180.0° |
| C47 | C46 | C48 | N8 | 179.9° | 179.9° |
| C47 | C46 | C48 | C49 | 0.0° | 0.0° |
| C47 | C46 | C45 | H54 | 0.0° | 0.0° |
| C46 | C47 | H55 | H56 | 120.0° | 120.0° |
| C46 | C47 | H55 | H57 | 120.0° | 120.0° |
| C46 | C47 | H56 | H57 | 120.0° | 120.0° |
| C46 | C48 | N8 | C49 | 179.9° | 179.9° |
| C48 | C46 | C45 | H54 | 179.9° | 179.9° |
| C48 | C46 | C47 | H55 | 89.9° | 89.9° |
| C48 | C46 | C47 | H56 | 30.0° | 30.0° |
| C48 | C46 | C47 | H57 | 150.0° | 150.1° |
| C46 | C48 | C49 | H58 | 179.9° | 179.9° |
| C46 | C48 | C49 | H59 | 60.1° | 60.1° |
| C46 | C48 | C49 | H60 | 59.9° | 59.9° |
| O10 | C42 | N5 | O9 | 179.5° | 179.5° |
| O10 | C42 | O9 | C41 | 0.3° | 0.3° |
| O10 | C42 | N5 | H66 | 176.9° | 176.9° |
| N5 | C42 | O9 | C41 | 179.2° | 179.2° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C13 | C12 | C11 | C15 | 179.7° | 179.7° |
| C13 | C12 | C11 | C53 | 179.9° | 179.9° |
| C13 | C12 | C15 | N1 | 7.3° | 7.3° |
| C13 | C12 | C15 | C25 | 170.5° | 170.5° |
| C42 | O9 | C41 | C51 | 115.1° | 115.1° |
| C42 | O9 | C41 | C39 | 116.3° | 116.3° |
| C42 | O9 | C41 | H52 | 1.1° | 1.1° |
| O9 | C42 | N5 | H66 | 2.5° | 2.5° |
| C52 | C51 | C41 | H61 | 115.6° | 115.7° |
| C52 | C51 | C41 | O9 | 175.2° | 175.2° |
| C52 | C51 | C41 | C39 | 60.7° | 60.7° |
| C52 | C51 | C2 | H19 | 176.2° | 176.2° |
| C52 | C51 | C41 | H52 | 58.4° | 58.4° |
| C51 | C52 | H62 | H63 | 120.0° | 120.0° |
| C51 | C52 | H62 | H64 | 120.0° | 120.0° |
| C51 | C52 | H63 | H64 | 120.0° | 120.0° |
| C51 | C41 | O9 | C39 | 128.6° | 128.6° |
| C51 | C41 | O9 | H52 | 116.2° | 116.2° |
| C51 | C41 | C39 | H52 | 119.2° | 119.2° |
| C51 | C41 | C39 | C40 | 75.2° | 75.2° |
| C51 | C41 | C39 | C38 | 161.6° | 161.6° |
| C41 | C51 | C2 | H19 | 50.8° | 50.8° |
| C51 | C41 | C39 | H48 | 43.3° | 43.3° |
| C41 | C51 | C52 | H62 | 52.8° | 52.8° |
| C41 | C51 | C52 | H63 | 172.7° | 172.7° |
| C41 | C51 | C52 | H64 | 67.2° | 67.2° |
| O4 | C10 | C11 | C12 | 179.9° | 179.9° |
| O4 | C10 | C11 | C53 | 0.4° | 0.4° |
| C10 | C11 | C12 | C53 | 179.7° | 179.7° |
| C10 | C11 | C12 | C15 | 179.4° | 179.4° |
| C10 | C11 | C53 | O11 | 10.6° | 10.6° |
| C10 | C11 | C53 | C26 | 168.5° | 168.5° |
| C11 | C10 | O4 | H67 | 4.1° | 4.1° |
| N8 | C48 | C49 | H58 | 0.0° | 0.0° |
| N8 | C48 | C49 | H59 | 120.0° | 120.0° |
| N8 | C48 | C49 | H60 | 120.0° | 120.0° |
| C48 | C49 | H58 | H59 | 120.0° | 120.0° |
| C48 | C49 | H58 | H60 | 120.0° | 120.0° |
| C48 | C49 | H59 | H60 | 120.0° | 120.0° |
| O9 | C41 | C39 | H52 | 115.7° | 115.7° |
| O9 | C41 | C39 | C40 | 49.9° | 49.9° |
| O9 | C41 | C39 | C38 | 73.3° | 73.3° |
| O9 | C41 | C39 | H48 | 168.4° | 168.4° |
| O9 | C41 | C51 | H61 | 69.2° | 69.1° |
| C41 | C39 | C40 | C38 | 123.1° | 123.1° |
| C41 | C39 | C40 | H48 | 118.4° | 118.4° |
| C41 | C39 | C38 | H48 | 118.2° | 118.2° |
| C41 | C39 | C38 | O8 | 56.3° | 56.3° |
| C41 | C39 | C38 | C36 | 179.7° | 179.7° |
| C41 | C39 | C38 | H47 | 61.2° | 61.2° |
| C41 | C39 | C40 | H49 | 180.0° | 180.0° |
| C41 | C39 | C40 | H50 | 60.0° | 60.0° |
| C41 | C39 | C40 | H51 | 60.0° | 60.0° |
| C39 | C41 | C51 | H61 | 54.9° | 55.0° |
| C11 | C12 | C15 | N1 | 173.1° | 173.1° |
| C11 | C12 | C15 | C25 | 9.1° | 9.1° |
| C12 | C11 | C53 | O11 | 169.7° | 169.7° |
| C12 | C11 | C53 | C26 | 11.1° | 11.1° |
| C15 | C12 | C11 | C53 | 0.2° | 0.2° |
| C12 | C15 | N1 | C25 | 178.0° | 178.0° |
| C12 | C15 | N1 | C16 | 170.2° | 170.2° |
| C12 | C15 | C25 | C26 | 7.1° | 7.1° |
| C12 | C15 | C25 | N3 | 172.2° | 172.2° |
| C11 | C53 | O11 | C26 | 179.1° | 179.1° |
| C11 | C53 | C26 | C25 | 13.1° | 13.1° |
| C11 | C53 | C26 | N4 | 165.8° | 165.8° |
| C15 | N1 | C16 | C24 | 112.7° | 112.7° |
| N1 | C15 | C25 | C26 | 174.8° | 174.8° |
| N1 | C15 | C25 | N3 | 5.9° | 5.9° |
| C15 | N1 | C16 | C17 | 126.3° | 126.3° |
| C15 | N1 | C16 | N3 | 6.5° | 6.5° |
| C25 | C15 | N1 | C16 | 7.8° | 7.8° |
| C15 | C25 | C26 | C53 | 4.0° | 4.0° |
| C15 | C25 | C26 | N3 | 179.1° | 179.1° |
| C15 | C25 | N3 | C16 | 1.1° | 1.1° |
| C15 | C25 | C26 | N4 | 174.9° | 174.9° |
| C15 | C25 | N3 | H8 | 121.0° | 121.0° |
| N1 | C16 | C24 | C23 | 67.2° | 67.2° |
| N1 | C16 | C24 | C17 | 121.2° | 121.2° |
| N1 | C16 | C24 | N3 | 113.7° | 113.7° |
| N1 | C16 | N3 | C25 | 3.2° | 3.2° |
| N1 | C16 | C17 | C18 | 66.9° | 66.9° |
| N1 | C16 | C17 | N3 | 114.1° | 114.1° |
| N1 | C16 | C17 | H13 | 172.9° | 172.9° |
| N1 | C16 | C17 | H14 | 53.2° | 53.2° |
| N1 | C16 | C24 | H29 | 52.9° | 52.9° |
| N1 | C16 | C24 | H30 | 172.6° | 172.6° |
| N1 | C16 | N3 | H8 | 116.8° | 116.7° |
| C40 | C39 | C38 | H48 | 118.5° | 118.5° |
| C40 | C39 | C38 | O8 | 179.6° | 179.6° |
| C40 | C39 | C38 | C36 | 57.0° | 57.0° |
| C40 | C39 | C38 | H47 | 62.1° | 62.1° |
| C39 | C40 | H49 | H50 | 120.0° | 120.0° |
| C39 | C40 | H49 | H51 | 120.0° | 120.0° |
| C39 | C40 | H50 | H51 | 120.0° | 120.0° |
| C40 | C39 | C41 | H52 | 165.6° | 165.6° |
| C39 | C38 | O8 | C36 | 127.4° | 127.4° |
| C39 | C38 | O8 | H47 | 116.7° | 116.7° |
| C39 | C38 | C36 | H47 | 119.2° | 119.2° |
| C39 | C38 | C36 | C37 | 172.9° | 172.9° |
| C39 | C38 | C36 | C35 | 62.0° | 62.0° |
| C39 | C38 | C36 | H43 | 56.2° | 56.2° |
| C38 | C39 | C40 | H49 | 56.9° | 56.9° |
| C38 | C39 | C40 | H50 | 63.1° | 63.1° |
| C38 | C39 | C40 | H51 | 176.9° | 176.9° |
| C38 | C39 | C41 | H52 | 42.4° | 42.4° |
| C39 | C38 | O8 | H69 | 180.0° | 180.0° |
| O8 | C38 | C36 | H47 | 116.8° | 116.8° |
| O8 | C38 | C36 | C37 | 63.1° | 63.1° |
| O8 | C38 | C36 | C35 | 62.0° | 62.0° |
| O8 | C38 | C36 | H43 | 179.8° | 179.8° |
| O8 | C38 | C39 | H48 | 61.9° | 61.9° |
| O11 | C53 | C26 | C25 | 167.8° | 167.8° |
| O11 | C53 | C26 | N4 | 13.3° | 13.3° |
| C53 | C26 | C25 | N4 | 178.9° | 178.9° |
| C53 | C26 | C25 | N3 | 176.9° | 176.9° |
| C53 | C26 | N4 | C27 | 71.9° | 71.9° |
| C53 | C26 | N4 | H65 | 108.1° | 108.1° |
| C21 | C20 | C19 | N2 | 174.7° | 174.7° |
| C21 | C20 | C19 | C22 | 124.0° | 124.0° |
| C21 | C20 | C19 | H20 | 117.9° | 117.9° |
| C21 | C20 | C22 | H20 | 118.5° | 118.5° |
| C21 | C20 | C19 | H17 | 64.8° | 64.8° |
| C21 | C20 | C19 | H18 | 54.1° | 54.1° |
| C20 | C21 | H21 | H22 | 120.0° | 120.1° |
| C20 | C21 | H21 | H23 | 120.0° | 120.0° |
| C20 | C21 | H22 | H23 | 119.9° | 120.0° |
| C21 | C20 | C22 | H24 | 180.0° | 180.0° |
| C21 | C20 | C22 | H25 | 60.0° | 60.0° |
| C21 | C20 | C22 | H26 | 60.0° | 60.0° |
| N2 | C23 | C24 | H27 | 120.2° | 120.2° |
| N2 | C23 | C24 | H28 | 120.2° | 120.2° |
| C23 | N2 | C19 | C18 | 121.6° | 121.6° |
| C23 | N2 | C19 | C20 | 176.7° | 176.7° |
| N2 | C23 | C24 | C16 | 57.9° | 57.9° |
| C23 | N2 | C18 | C17 | 61.1° | 61.1° |
| C23 | N2 | C18 | H15 | 178.6° | 178.6° |
| C23 | N2 | C18 | H16 | 59.1° | 59.1° |
| C23 | N2 | C19 | H17 | 56.2° | 56.2° |
| C23 | N2 | C19 | H18 | 62.8° | 62.8° |
| N2 | C23 | H27 | H28 | 119.4° | 119.4° |
| N2 | C23 | C24 | H29 | 178.1° | 178.1° |
| N2 | C23 | C24 | H30 | 62.2° | 62.2° |
| C24 | C23 | N2 | C19 | 176.9° | 176.9° |
| C24 | C23 | N2 | C18 | 61.0° | 61.0° |
| C23 | C24 | C16 | H29 | 120.2° | 120.2° |
| C23 | C24 | C16 | H30 | 120.2° | 120.2° |
| C23 | C24 | C16 | C17 | 54.0° | 54.0° |
| C23 | C24 | C16 | N3 | 179.1° | 179.1° |
| C24 | C23 | H27 | H28 | 119.4° | 119.4° |
| C23 | C24 | H29 | H30 | 119.5° | 119.5° |
| N2 | C19 | C20 | H17 | 120.5° | 120.5° |
| N2 | C19 | C20 | H18 | 120.5° | 120.5° |
| N2 | C19 | C20 | C22 | 61.3° | 61.3° |
| C19 | N2 | C18 | C17 | 176.8° | 176.8° |
| C19 | N2 | C18 | H15 | 56.6° | 56.6° |
| C19 | N2 | C18 | H16 | 63.0° | 63.0° |
| N2 | C19 | H17 | H18 | 118.4° | 118.4° |
| N2 | C19 | C20 | H20 | 56.8° | 56.8° |
| C19 | N2 | C23 | H27 | 62.9° | 62.9° |
| C19 | N2 | C23 | H28 | 56.7° | 56.7° |
| C20 | C19 | N2 | C18 | 61.8° | 61.8° |
| C19 | C20 | C22 | H20 | 118.0° | 118.0° |
| C20 | C19 | H17 | H18 | 118.4° | 118.4° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C20 | C21 | H22 | 60.0° | 60.0° |
| C19 | C20 | C21 | H23 | 60.0° | 60.0° |
| C19 | C20 | C22 | H24 | 56.5° | 56.5° |
| C19 | C20 | C22 | H25 | 63.5° | 63.5° |
| C19 | C20 | C22 | H26 | 176.5° | 176.5° |
| C38 | C36 | C37 | C35 | 126.7° | 126.7° |
| C38 | C36 | C37 | H43 | 116.6° | 116.6° |
| C38 | C36 | C35 | H43 | 118.2° | 118.2° |
| C38 | C36 | C35 | O7 | 66.4° | 66.4° |
| C38 | C36 | C35 | C33 | 173.2° | 173.2° |
| C38 | C36 | C35 | H42 | 52.5° | 52.5° |
| C38 | C36 | C37 | H44 | 180.0° | 180.0° |
| C38 | C36 | C37 | H45 | 60.0° | 60.0° |
| C38 | C36 | C37 | H46 | 60.0° | 60.0° |
| C36 | C38 | C39 | H48 | 61.5° | 61.5° |
| C36 | C38 | O8 | H69 | 52.5° | 52.5° |
| N2 | C18 | C17 | H15 | 120.2° | 120.2° |
| N2 | C18 | C17 | H16 | 120.2° | 120.2° |
| N2 | C18 | C17 | C16 | 58.1° | 58.1° |
| N2 | C18 | C17 | H13 | 62.1° | 62.1° |
| N2 | C18 | C17 | H14 | 178.2° | 178.2° |
| N2 | C18 | H15 | H16 | 119.4° | 119.4° |
| C18 | N2 | C19 | H17 | 177.7° | 177.7° |
| C18 | N2 | C19 | H18 | 58.8° | 58.8° |
| C18 | N2 | C23 | H27 | 59.2° | 59.2° |
| C18 | N2 | C23 | H28 | 178.8° | 178.8° |
| C24 | C16 | N3 | C25 | 114.5° | 114.5° |
| C24 | C16 | C17 | C18 | 54.0° | 54.0° |
| C24 | C16 | C17 | N3 | 125.0° | 125.0° |
| C24 | C16 | C17 | H13 | 66.2° | 66.2° |
| C24 | C16 | C17 | H14 | 174.1° | 174.1° |
| C16 | C24 | C23 | H27 | 62.3° | 62.3° |
| C16 | C24 | C23 | H28 | 178.1° | 178.1° |
| C16 | C24 | H29 | H30 | 119.5° | 119.5° |
| C24 | C16 | N3 | H8 | 125.6° | 125.6° |
| C22 | C20 | C19 | H17 | 59.2° | 59.2° |
| C22 | C20 | C19 | H18 | 178.2° | 178.2° |
| C22 | C20 | C21 | H21 | 56.2° | 56.3° |
| C22 | C20 | C21 | H22 | 63.8° | 63.7° |
| C22 | C20 | C21 | H23 | 176.3° | 176.2° |
| C20 | C22 | H24 | H25 | 120.0° | 120.0° |
| C20 | C22 | H24 | H26 | 120.0° | 120.0° |
| C20 | C22 | H25 | H26 | 120.0° | 120.0° |
| C26 | C25 | N3 | C16 | 179.7° | 179.7° |
| C25 | C26 | N4 | C27 | 109.2° | 109.2° |
| C25 | C26 | N4 | H65 | 70.8° | 70.8° |
| C26 | C25 | N3 | H8 | 59.8° | 59.8° |
| C25 | N3 | C16 | C17 | 121.6° | 121.6° |
| C25 | N3 | C16 | H8 | 119.9° | 119.9° |
| N3 | C25 | C26 | N4 | 4.3° | 4.3° |
| C18 | C17 | C16 | H13 | 120.2° | 120.2° |
| C18 | C17 | C16 | H14 | 120.1° | 120.1° |
| C18 | C17 | C16 | N3 | 179.0° | 179.0° |
| C18 | C17 | H13 | H14 | 119.6° | 119.6° |
| C17 | C18 | H15 | H16 | 119.3° | 119.3° |
| C16 | C17 | H13 | H14 | 119.6° | 119.6° |
| C16 | C17 | C18 | H15 | 178.3° | 178.3° |
| C16 | C17 | C18 | H16 | 62.1° | 62.1° |
| C17 | C16 | C24 | H29 | 174.2° | 174.2° |
| C17 | C16 | C24 | H30 | 66.2° | 66.2° |
| C17 | C16 | N3 | H8 | 1.6° | 1.7° |
| N3 | C16 | C17 | H13 | 58.8° | 58.8° |
| N3 | C16 | C17 | H14 | 60.9° | 60.9° |
| N3 | C16 | C24 | H29 | 60.7° | 60.7° |
| N3 | C16 | C24 | H30 | 59.0° | 59.0° |
| C26 | N4 | C27 | H65 | 180.0° | 180.0° |
| C26 | N4 | C27 | O6 | 0.2° | 0.2° |
| C26 | N4 | C27 | C28 | 179.1° | 179.1° |
| C37 | C36 | C35 | H43 | 116.8° | 116.8° |
| C37 | C36 | C35 | O7 | 58.6° | 58.6° |
| C37 | C36 | C35 | C33 | 61.8° | 61.8° |
| C37 | C36 | C35 | H42 | 177.5° | 177.5° |
| C36 | C37 | H44 | H45 | 120.0° | 120.0° |
| C36 | C37 | H44 | H46 | 120.0° | 120.0° |
| C36 | C37 | H45 | H46 | 120.0° | 120.0° |
| C37 | C36 | C38 | H47 | 53.7° | 53.7° |
| C36 | C35 | O7 | C33 | 125.1° | 125.1° |
| C36 | C35 | O7 | H42 | 118.0° | 118.0° |
| C36 | C35 | C33 | H42 | 120.6° | 120.6° |
| C36 | C35 | C33 | C34 | 56.4° | 56.4° |
| C36 | C35 | C33 | C32 | 179.1° | 179.1° |
| C36 | C35 | C33 | H38 | 61.3° | 61.3° |
| C35 | C36 | C37 | H44 | 53.2° | 53.2° |
| C35 | C36 | C37 | H45 | 66.8° | 66.8° |
| C35 | C36 | C37 | H46 | 173.2° | 173.2° |
| C35 | C36 | C38 | H47 | 178.8° | 178.8° |
| C36 | C35 | O7 | H68 | 180.0° | 180.0° |
| O7 | C35 | C33 | H42 | 117.9° | 117.9° |
| O7 | C35 | C33 | C34 | 178.0° | 178.0° |
| O7 | C35 | C33 | C32 | 59.4° | 59.4° |
| O7 | C35 | C33 | H38 | 60.2° | 60.2° |
| O7 | C35 | C36 | H43 | 175.4° | 175.4° |
| N4 | C27 | O6 | C28 | 178.9° | 178.9° |
| N4 | C27 | C28 | C30 | 2.0° | 2.0° |
| N4 | C27 | C28 | C29 | 176.2° | 176.2° |
| C35 | C33 | C34 | C32 | 125.3° | 125.3° |
| C35 | C33 | C34 | H38 | 117.7° | 117.7° |
| C35 | C33 | C32 | H38 | 119.4° | 119.4° |
| C35 | C33 | C32 | C31 | 47.6° | 47.6° |
| C35 | C33 | C32 | H37 | 132.4° | 132.4° |
| C35 | C33 | C34 | H39 | 180.0° | 180.0° |
| C35 | C33 | C34 | H40 | 60.0° | 60.0° |
| C35 | C33 | C34 | H41 | 60.0° | 60.0° |
| C33 | C35 | C36 | H43 | 55.0° | 55.0° |
| C33 | C35 | O7 | H68 | 54.9° | 54.9° |
| O6 | C27 | C28 | C30 | 179.1° | 179.1° |
| O6 | C27 | C28 | C29 | 2.7° | 2.7° |
| O6 | C27 | N4 | H65 | 179.8° | 179.8° |
| C27 | C28 | C30 | C31 | 7.2° | 7.2° |
| C27 | C28 | C30 | C29 | 178.0° | 178.0° |
| C27 | C28 | C29 | H32 | 180.0° | 180.0° |
| C27 | C28 | C29 | H33 | 60.0° | 60.0° |
| C27 | C28 | C29 | H34 | 60.0° | 60.0° |
| C27 | C28 | C30 | H35 | 172.8° | 172.8° |
| C28 | C27 | N4 | H65 | 0.9° | 0.9° |
| C34 | C33 | C32 | H38 | 117.0° | 117.0° |
| C34 | C33 | C32 | C31 | 76.0° | 76.0° |
| C34 | C33 | C32 | H37 | 104.0° | 104.0° |
| C33 | C34 | H39 | H40 | 120.0° | 120.0° |
| C33 | C34 | H39 | H41 | 120.0° | 120.0° |
| C33 | C34 | H40 | H41 | 120.0° | 120.0° |
| C34 | C33 | C35 | H42 | 64.2° | 64.2° |
| C33 | C32 | C31 | H37 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 175.9° | 175.9° |
| C33 | C32 | C31 | H36 | 4.1° | 4.1° |
| C32 | C33 | C34 | H39 | 54.7° | 54.7° |
| C32 | C33 | C34 | H40 | 174.7° | 174.7° |
| C32 | C33 | C34 | H41 | 65.3° | 65.3° |
| C32 | C33 | C35 | H42 | 58.5° | 58.5° |
| C32 | C31 | C30 | H36 | 180.0° | 180.0° |
| C32 | C31 | C30 | C28 | 177.2° | 177.2° |
| C32 | C31 | C30 | H35 | 2.8° | 2.8° |
| C31 | C32 | C33 | H38 | 167.0° | 167.0° |
| C31 | C30 | C28 | H35 | 180.0° | 180.0° |
| C31 | C30 | C28 | C29 | 174.8° | 174.8° |
| C30 | C31 | C32 | H37 | 4.1° | 4.0° |
| C30 | C28 | C29 | H32 | 1.8° | 1.8° |
| C30 | C28 | C29 | H33 | 121.7° | 121.7° |
| C30 | C28 | C29 | H34 | 118.2° | 118.2° |
| C28 | C30 | C31 | H36 | 2.8° | 2.8° |
| C28 | C29 | H32 | H33 | 120.0° | 120.0° |
| C28 | C29 | H32 | H34 | 120.0° | 120.0° |
| C28 | C29 | H33 | H34 | 120.0° | 120.0° |
| C29 | C28 | C30 | H35 | 5.2° | 5.2° |
| H1 | C4 | C3 | H9 | 179.6° | 179.6° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H9 | C3 | C2 | H19 | 39.2° | 39.2° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C17 | C18 | H15 | 58.1° | 58.1° |
| H13 | C17 | C18 | H16 | 177.7° | 177.7° |
| H14 | C17 | C18 | H15 | 61.6° | 61.6° |
| H14 | C17 | C18 | H16 | 58.0° | 58.0° |
| H17 | C19 | C20 | H20 | 177.3° | 177.3° |
| H18 | C19 | C20 | H20 | 63.7° | 63.7° |
| H19 | C2 | C51 | H61 | 66.6° | 66.6° |
| H20 | C20 | C21 | H21 | 62.2° | 62.2° |
| H20 | C20 | C21 | H22 | 177.8° | 177.8° |
| H20 | C20 | C21 | H23 | 57.8° | 57.8° |
| H20 | C20 | C22 | H24 | 61.5° | 61.5° |
| H20 | C20 | C22 | H25 | 178.5° | 178.5° |
| H20 | C20 | C22 | H26 | 58.5° | 58.5° |
| H21 | C21 | H22 | H23 | 120.0° | 119.9° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H27 | C23 | C24 | H29 | 57.9° | 57.9° |
| H27 | C23 | C24 | H30 | 177.6° | 177.6° |
| H28 | C23 | C24 | H29 | 61.7° | 61.7° |
| H28 | C23 | C24 | H30 | 58.0° | 58.0° |
| H32 | C29 | H33 | H34 | 120.0° | 120.0° |
| H35 | C30 | C31 | H36 | 177.2° | 177.2° |
| H36 | C31 | C32 | H37 | 175.9° | 175.9° |
| H37 | C32 | C33 | H38 | 13.0° | 13.0° |
| H38 | C33 | C34 | H39 | 62.4° | 62.4° |
| H38 | C33 | C34 | H40 | 57.6° | 57.6° |
| H38 | C33 | C34 | H41 | 177.7° | 177.7° |
| H38 | C33 | C35 | H42 | 178.1° | 178.1° |
| H39 | C34 | H40 | H41 | 120.0° | 120.0° |
| H42 | C35 | C36 | H43 | 65.7° | 65.7° |
| H42 | C35 | O7 | H68 | 62.0° | 62.0° |
| H43 | C36 | C37 | H44 | 63.5° | 63.5° |
| H43 | C36 | C37 | H45 | 176.5° | 176.5° |
| H43 | C36 | C37 | H46 | 56.5° | 56.5° |
| H43 | C36 | C38 | H47 | 63.0° | 63.0° |
| H44 | C37 | H45 | H46 | 120.0° | 120.0° |
| H47 | C38 | C39 | H48 | 179.4° | 179.4° |
| H47 | C38 | O8 | H69 | 63.4° | 63.4° |
| H48 | C39 | C40 | H49 | 61.6° | 61.6° |
| H48 | C39 | C40 | H50 | 178.4° | 178.4° |
| H48 | C39 | C40 | H51 | 58.4° | 58.4° |
| H48 | C39 | C41 | H52 | 75.8° | 75.8° |
| H49 | C40 | H50 | H51 | 120.0° | 120.0° |
| H52 | C41 | C51 | H61 | 174.1° | 174.1° |
| H55 | C47 | H56 | H57 | 120.0° | 120.0° |
| H58 | C49 | H59 | H60 | 120.0° | 120.0° |
| H61 | C51 | C52 | H62 | 62.8° | 62.8° |
| H61 | C51 | C52 | H63 | 57.1° | 57.1° |
| H61 | C51 | C52 | H64 | 177.2° | 177.2° |
| H62 | C52 | H63 | H64 | 120.0° | 120.0° |
