A1ISD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C56 | doub | 1.21Å | 1.19Å | |
| C54 | C56 | sing | 1.51Å | 1.54Å | |
| C54 | C53 | sing | 1.53Å | 1.55Å | |
| C56 | N8 | sing | 1.34Å | 1.45Å | |
| C53 | C52 | sing | 1.53Å | 1.54Å | |
| N8 | C55 | sing | 1.34Å | 1.46Å | |
| C52 | C55 | sing | 1.51Å | 1.53Å | |
| C52 | N7 | sing | 1.46Å | 1.46Å | |
| C55 | O12 | doub | 1.21Å | 1.19Å | |
| N7 | C50 | sing | 1.34Å | 1.47Å | |
| N7 | C51 | sing | 1.47Å | 1.51Å | |
| O11 | C50 | doub | 1.22Å | 1.40Å | |
| C50 | C48 | sing | 1.48Å | 1.50Å | |
| C51 | C47 | sing | 1.51Å | 1.56Å | |
| C48 | C47 | doub | 1.40Å | 1.45Å | Aromatic |
| C48 | C49 | sing | 1.40Å | 1.41Å | Aromatic |
| C47 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C49 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | N6 | sing | 1.40Å | 1.47Å | |
| C44 | C45 | doub | 1.39Å | 1.38Å | Aromatic |
| N6 | C43 | sing | 1.35Å | 1.47Å | |
| C46 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | C42 | sing | 1.51Å | 1.55Å | |
| C43 | O10 | doub | 1.21Å | 1.19Å | |
| C42 | C41 | sing | 1.53Å | 1.55Å | |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C40 | C39 | sing | 1.51Å | 1.55Å | |
| C39 | N5 | sing | 1.34Å | 1.38Å | Aromatic |
| C39 | C38 | doub | 1.35Å | 1.39Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| C38 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| N3 | C37 | sing | 1.47Å | 1.47Å | |
| C37 | C36 | sing | 1.53Å | 1.55Å | |
| C36 | C35 | sing | 1.51Å | 1.55Å | |
| C17 | O3 | sing | 1.43Å | 1.42Å | |
| C35 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C16 | sing | 1.43Å | 1.42Å | |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C10 | C5 | sing | 1.51Å | 1.56Å | |
| C13 | C11 | doub | 1.31Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.35Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C31 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| C33 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O4 | C18 | sing | 1.43Å | 1.41Å | |
| C18 | N2 | sing | 1.46Å | 1.48Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.48Å | 1.55Å | |
| N2 | C19 | sing | 1.33Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.58Å | |
| C19 | O5 | doub | 1.22Å | 1.25Å | |
| C19 | O6 | sing | 1.34Å | 1.34Å | |
| C29 | O8 | sing | 1.35Å | 1.42Å | |
| C29 | O9 | doub | 1.22Å | 1.23Å | |
| O1 | C4 | sing | 1.43Å | 1.41Å | |
| C7 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.49Å | |
| O8 | C27 | sing | 1.45Å | 1.40Å | |
| C3 | CL1 | sing | 1.74Å | 1.74Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| N1 | C8 | sing | 1.35Å | 1.49Å | |
| O6 | C21 | sing | 1.45Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C27 | C25 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C25 | O7 | sing | 1.43Å | 1.43Å | |
| C8 | C28 | sing | 1.51Å | 1.56Å | |
| C8 | O2 | doub | 1.21Å | 1.19Å | |
| C24 | C22 | sing | 1.53Å | 1.55Å | |
| C24 | O7 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H64 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H65 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| C33 | H39 | sing | 1.08Å | 1.08Å | |
| C34 | H40 | sing | 1.08Å | 1.08Å | |
| C36 | H41 | sing | 1.09Å | 1.10Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H43 | sing | 1.09Å | 1.10Å | |
| C37 | H44 | sing | 1.09Å | 1.10Å | |
| C38 | H45 | sing | 1.08Å | 1.08Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C41 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C42 | H50 | sing | 1.09Å | 1.10Å | |
| C42 | H51 | sing | 1.09Å | 1.10Å | |
| C45 | H53 | sing | 1.08Å | 1.08Å | |
| C46 | H54 | sing | 1.08Å | 1.08Å | |
| C49 | H55 | sing | 1.08Å | 1.08Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C51 | H57 | sing | 1.09Å | 1.10Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C53 | H59 | sing | 1.09Å | 1.10Å | |
| C53 | H60 | sing | 1.09Å | 1.10Å | |
| C54 | H62 | sing | 1.09Å | 1.10Å | |
| C54 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H52 | sing | 0.97Å | 1.00Å | |
| N8 | H63 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C56 | C54 | 120.0° | 119.4° |
| O13 | C56 | N8 | 120.0° | 119.3° |
| C56 | C54 | C53 | 110.0° | 109.2° |
| C54 | C56 | N8 | 120.0° | 121.3° |
| C56 | C54 | H62 | 109.3° | 109.5° |
| C56 | C54 | H61 | 109.4° | 109.5° |
| C54 | C53 | C52 | 109.1° | 108.5° |
| C54 | C53 | H59 | 109.5° | 109.6° |
| C54 | C53 | H60 | 109.6° | 109.8° |
| C53 | C54 | H62 | 109.4° | 109.5° |
| C53 | C54 | H61 | 109.3° | 109.5° |
| C56 | N8 | C55 | 119.9° | 122.6° |
| C56 | N8 | H63 | 120.0° | 118.8° |
| C53 | C52 | C55 | 109.0° | 109.1° |
| C53 | C52 | N7 | 110.8° | 109.5° |
| C53 | C52 | H58 | 108.8° | 109.5° |
| C52 | C53 | H59 | 109.6° | 109.6° |
| C52 | C53 | H60 | 109.6° | 109.6° |
| N8 | C55 | C52 | 119.7° | 121.3° |
| N8 | C55 | O12 | 120.2° | 119.4° |
| C55 | N8 | H63 | 120.0° | 118.7° |
| C55 | C52 | N7 | 109.7° | 109.5° |
| C52 | C55 | O12 | 120.1° | 119.3° |
| C55 | C52 | H58 | 108.9° | 109.6° |
| C52 | N7 | C50 | 124.7° | 125.7° |
| C52 | N7 | C51 | 125.6° | 125.6° |
| N7 | C52 | H58 | 109.7° | 109.6° |
| C50 | N7 | C51 | 109.4° | 108.7° |
| N7 | C50 | O11 | 125.3° | 124.8° |
| N7 | C50 | C48 | 109.5° | 110.3° |
| N7 | C51 | C47 | 103.3° | 106.2° |
| N7 | C51 | H56 | 111.0° | 110.1° |
| N7 | C51 | H57 | 111.0° | 110.2° |
| O11 | C50 | C48 | 125.3° | 124.9° |
| C50 | C48 | C47 | 106.7° | 108.3° |
| C50 | C48 | C49 | 132.7° | 132.3° |
| C51 | C47 | C48 | 110.5° | 106.5° |
| C51 | C47 | C44 | 132.0° | 133.2° |
| C47 | C51 | H56 | 111.0° | 110.1° |
| C47 | C51 | H57 | 111.0° | 110.1° |
| C47 | C48 | C49 | 120.6° | 119.4° |
| C48 | C47 | C44 | 117.4° | 120.3° |
| C48 | C49 | C46 | 116.6° | 120.0° |
| C48 | C49 | H55 | 121.7° | 120.0° |
| C47 | C44 | N6 | 117.7° | 120.1° |
| C47 | C44 | C45 | 123.5° | 119.8° |
| C49 | C46 | C45 | 124.7° | 120.4° |
| C49 | C46 | H54 | 117.6° | 119.8° |
| C46 | C49 | H55 | 121.7° | 120.0° |
| N6 | C44 | C45 | 118.9° | 120.0° |
| C44 | N6 | C43 | 120.8° | 120.0° |
| C44 | N6 | H52 | 119.6° | 120.1° |
| C44 | C45 | C46 | 117.3° | 120.1° |
| C44 | C45 | H53 | 121.4° | 120.0° |
| N6 | C43 | C42 | 119.2° | 120.0° |
| N6 | C43 | O10 | 120.5° | 120.0° |
| C43 | N6 | H52 | 119.6° | 119.9° |
| C46 | C45 | H53 | 121.4° | 120.0° |
| C45 | C46 | H54 | 117.7° | 119.8° |
| C42 | C43 | O10 | 120.3° | 120.0° |
| C43 | C42 | C41 | 110.0° | 109.4° |
| C43 | C42 | H50 | 109.3° | 109.5° |
| C43 | C42 | H51 | 109.3° | 109.5° |
| C42 | C41 | C40 | 109.0° | 109.5° |
| C42 | C41 | H49 | 109.6° | 109.5° |
| C42 | C41 | H48 | 109.6° | 109.5° |
| C41 | C42 | H50 | 109.3° | 109.5° |
| C41 | C42 | H51 | 109.3° | 109.5° |
| C41 | C40 | C39 | 108.9° | 109.5° |
| C41 | C40 | H46 | 109.6° | 109.5° |
| C41 | C40 | H47 | 109.6° | 109.5° |
| C40 | C41 | H49 | 109.6° | 109.4° |
| C40 | C41 | H48 | 109.6° | 109.5° |
| C40 | C39 | N5 | 126.7° | 126.7° |
| C40 | C39 | C38 | 126.5° | 126.8° |
| C39 | C40 | H46 | 109.6° | 109.5° |
| C39 | C40 | H47 | 109.6° | 109.5° |
| N5 | C39 | C38 | 106.8° | 106.5° |
| C39 | N5 | N4 | 108.5° | 108.8° |
| C39 | C38 | N3 | 106.3° | 106.2° |
| C39 | C38 | H45 | 126.9° | 126.9° |
| N5 | N4 | N3 | 109.9° | 110.2° |
| C38 | N3 | N4 | 108.4° | 108.3° |
| C38 | N3 | C37 | 125.8° | 125.9° |
| N3 | C38 | H45 | 126.8° | 126.9° |
| N4 | N3 | C37 | 125.7° | 125.9° |
| N3 | C37 | C36 | 110.4° | 109.5° |
| N3 | C37 | H43 | 109.2° | 109.5° |
| N3 | C37 | H44 | 109.2° | 109.4° |
| C37 | C36 | C35 | 107.1° | 109.4° |
| C37 | C36 | H41 | 110.1° | 109.5° |
| C37 | C36 | H42 | 110.0° | 109.5° |
| C36 | C37 | H43 | 109.2° | 109.5° |
| C36 | C37 | H44 | 109.3° | 109.5° |
| C36 | C35 | C32 | 120.3° | 119.9° |
| C36 | C35 | C34 | 119.4° | 119.8° |
| C35 | C36 | H41 | 110.1° | 109.5° |
| C35 | C36 | H42 | 110.1° | 109.4° |
| C17 | O3 | C16 | 113.7° | 114.0° |
| O3 | C17 | H19 | 109.5° | 109.5° |
| O3 | C17 | H18 | 109.5° | 109.5° |
| O3 | C17 | H20 | 109.5° | 109.5° |
| C32 | C35 | C34 | 120.3° | 120.3° |
| C35 | C32 | C31 | 119.8° | 120.1° |
| C35 | C32 | H38 | 120.1° | 119.9° |
| C35 | C34 | C33 | 119.8° | 120.2° |
| C35 | C34 | H40 | 120.1° | 119.9° |
| O3 | C16 | C15 | 109.0° | 109.5° |
| O3 | C16 | C18 | 110.1° | 109.4° |
| O3 | C16 | H17 | 109.7° | 109.4° |
| C32 | C31 | C30 | 119.7° | 119.9° |
| C32 | C31 | H37 | 120.2° | 120.0° |
| C31 | C32 | H38 | 120.1° | 119.9° |
| C34 | C33 | C30 | 119.9° | 119.8° |
| C34 | C33 | H39 | 120.1° | 120.1° |
| C33 | C34 | H40 | 120.1° | 119.9° |
| C11 | C10 | C5 | 107.1° | 109.6° |
| C10 | C11 | C13 | 119.9° | 120.1° |
| C10 | C11 | C12 | 118.5° | 119.9° |
| C11 | C10 | H9 | 110.1° | 109.4° |
| C11 | C10 | H10 | 110.1° | 109.4° |
| C10 | C5 | C1 | 119.7° | 120.1° |
| C10 | C5 | C6 | 119.8° | 119.7° |
| C5 | C10 | H9 | 110.1° | 109.5° |
| C5 | C10 | H10 | 110.1° | 109.5° |
| C11 | C13 | C14 | 121.1° | 120.1° |
| C13 | C11 | C12 | 121.6° | 120.0° |
| C11 | C13 | H14 | 119.4° | 119.9° |
| C13 | C14 | C15 | 115.7° | 109.8° |
| C14 | C13 | H14 | 119.4° | 120.0° |
| C13 | C14 | H64 | 107.9° | 109.5° |
| C13 | C14 | H15 | 107.9° | 109.4° |
| C14 | C15 | C16 | 119.1° | 109.3° |
| C15 | C14 | H64 | 107.9° | 109.4° |
| C15 | C14 | H15 | 107.9° | 109.4° |
| C14 | C15 | H16 | 107.0° | 109.5° |
| C14 | C15 | H65 | 107.0° | 109.4° |
| C15 | C16 | C18 | 111.5° | 109.5° |
| C16 | C15 | H16 | 107.0° | 109.5° |
| C16 | C15 | H65 | 107.0° | 109.5° |
| C15 | C16 | H17 | 108.1° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C11 | C12 | H11 | 109.4° | 109.5° |
| C16 | C18 | O4 | 109.3° | 109.4° |
| C16 | C18 | N2 | 108.4° | 109.2° |
| C16 | C18 | C20 | 108.0° | 109.4° |
| C18 | C16 | H17 | 108.4° | 109.4° |
| C31 | C30 | C33 | 120.4° | 119.7° |
| C31 | C30 | C29 | 120.6° | 120.2° |
| C30 | C31 | H37 | 120.1° | 120.1° |
| C33 | C30 | C29 | 119.0° | 120.1° |
| C30 | C33 | H39 | 120.0° | 120.1° |
| C1 | C5 | C6 | 120.5° | 120.2° |
| C5 | C1 | C2 | 119.9° | 120.1° |
| C5 | C1 | H1 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C5 | C6 | H5 | 120.3° | 120.0° |
| O4 | C18 | N2 | 108.9° | 109.9° |
| O4 | C18 | C20 | 109.1° | 109.4° |
| C18 | O4 | H21 | 109.5° | 114.0° |
| N2 | C18 | C20 | 113.0° | 109.6° |
| C18 | N2 | C19 | 122.0° | 123.5° |
| C18 | N2 | H22 | 119.0° | 118.2° |
| C18 | C20 | C21 | 113.5° | 109.0° |
| C18 | C20 | H23 | 108.5° | 109.6° |
| C18 | C20 | H24 | 108.5° | 109.6° |
| C1 | C2 | O1 | 119.8° | 120.0° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C30 | C29 | O8 | 120.4° | 120.0° |
| C30 | C29 | O9 | 119.4° | 120.0° |
| N2 | C19 | O5 | 123.7° | 118.3° |
| N2 | C19 | O6 | 123.6° | 123.4° |
| C19 | N2 | H22 | 119.0° | 118.3° |
| C6 | C7 | C3 | 120.6° | 119.9° |
| C6 | C7 | N1 | 120.3° | 120.2° |
| C7 | C6 | H5 | 120.3° | 120.0° |
| O1 | C2 | C3 | 119.8° | 120.1° |
| C2 | O1 | C4 | 113.9° | 117.0° |
| C2 | C3 | C7 | 119.2° | 119.9° |
| C2 | C3 | CL1 | 120.7° | 120.1° |
| C20 | C21 | O6 | 109.5° | 109.8° |
| C20 | C21 | C22 | 110.2° | 110.0° |
| C21 | C20 | H23 | 108.5° | 109.5° |
| C21 | C20 | H24 | 108.4° | 109.5° |
| C20 | C21 | H25 | 108.3° | 108.8° |
| O5 | C19 | O6 | 112.7° | 118.3° |
| C19 | O6 | C21 | 118.1° | 117.3° |
| O8 | C29 | O9 | 120.2° | 120.0° |
| C29 | O8 | C27 | 113.0° | 117.0° |
| O1 | C4 | H3 | 109.5° | 109.5° |
| O1 | C4 | H4 | 109.4° | 109.4° |
| O1 | C4 | H2 | 109.5° | 109.5° |
| C3 | C7 | N1 | 119.1° | 119.9° |
| C7 | C3 | CL1 | 120.2° | 120.0° |
| C7 | N1 | C9 | 119.5° | 120.8° |
| C7 | N1 | C8 | 120.9° | 118.3° |
| O8 | C27 | C25 | 107.5° | 109.5° |
| O8 | C27 | C28 | 108.8° | 109.5° |
| O8 | C27 | H34 | 109.8° | 109.5° |
| C9 | N1 | C8 | 119.6° | 120.8° |
| N1 | C9 | H7 | 109.5° | 109.5° |
| N1 | C9 | H8 | 109.5° | 109.5° |
| N1 | C9 | H6 | 109.5° | 109.5° |
| C26 | C25 | C27 | 110.9° | 115.8° |
| C26 | C25 | C24 | 109.9° | 117.9° |
| C26 | C25 | O7 | 108.3° | 117.7° |
| C25 | C26 | H33 | 109.5° | 109.4° |
| C25 | C26 | H32 | 109.5° | 109.5° |
| C25 | C26 | H31 | 109.5° | 109.4° |
| N1 | C8 | C28 | 121.9° | 119.6° |
| N1 | C8 | O2 | 119.2° | 120.2° |
| O6 | C21 | C22 | 109.4° | 109.5° |
| O6 | C21 | H25 | 110.4° | 109.0° |
| C21 | C22 | C24 | 109.0° | 109.2° |
| C21 | C22 | C23 | 109.6° | 109.5° |
| C22 | C21 | H25 | 109.0° | 109.7° |
| C21 | C22 | H26 | 109.7° | 109.6° |
| C25 | C27 | C28 | 114.7° | 109.4° |
| C27 | C25 | C24 | 135.6° | 117.7° |
| C27 | C25 | O7 | 122.0° | 117.8° |
| C25 | C27 | H34 | 108.0° | 109.5° |
| C27 | C28 | C8 | 105.4° | 109.4° |
| C28 | C27 | H34 | 108.1° | 109.5° |
| C27 | C28 | H35 | 110.5° | 109.5° |
| C27 | C28 | H36 | 110.5° | 109.5° |
| C24 | C25 | O7 | 58.0° | 57.5° |
| C25 | C24 | C22 | 141.0° | 117.5° |
| C25 | C24 | O7 | 58.4° | 57.8° |
| C25 | C24 | H30 | 109.8° | 118.1° |
| C25 | O7 | C24 | 63.6° | 64.7° |
| C28 | C8 | O2 | 118.9° | 120.2° |
| C8 | C28 | H35 | 110.5° | 109.5° |
| C8 | C28 | H36 | 110.4° | 109.5° |
| C22 | C24 | O7 | 106.9° | 118.1° |
| C24 | C22 | C23 | 109.6° | 109.5° |
| C24 | C22 | H26 | 109.3° | 109.5° |
| C22 | C24 | H30 | 109.2° | 115.4° |
| O7 | C24 | H30 | 110.9° | 118.0° |
| C23 | C22 | H26 | 109.6° | 109.5° |
| C22 | C23 | H29 | 109.5° | 109.4° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C23 | H28 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H2 | 109.5° | 109.5° |
| H4 | C4 | H2 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H13 | C12 | H11 | 109.5° | 109.4° |
| H64 | C14 | H15 | 109.5° | 109.4° |
| H16 | C15 | H65 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.4° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.6° |
| H29 | C23 | H27 | 109.4° | 109.5° |
| H29 | C23 | H28 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.6° |
| H33 | C26 | H32 | 109.4° | 109.5° |
| H33 | C26 | H31 | 109.5° | 109.4° |
| H32 | C26 | H31 | 109.4° | 109.5° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| H41 | C36 | H42 | 109.4° | 109.5° |
| H43 | C37 | H44 | 109.5° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.4° |
| H49 | C41 | H48 | 109.5° | 109.5° |
| H50 | C42 | H51 | 109.5° | 109.5° |
| H56 | C51 | H57 | 109.5° | 110.1° |
| H59 | C53 | H60 | 109.5° | 109.6° |
| H62 | C54 | H61 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H7 | C9 | H6 | 109.5° | 109.5° |
| H8 | C9 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C56 | C54 | N8 | 179.9° | 179.9° |
| O13 | C56 | C54 | C53 | 154.8° | 150.9° |
| O13 | C56 | N8 | C55 | 175.8° | 179.4° |
| O13 | C56 | C54 | H62 | 34.7° | 89.2° |
| O13 | C56 | C54 | H61 | 85.1° | 31.0° |
| O13 | C56 | N8 | H63 | 4.1° | 0.5° |
| C56 | C54 | C53 | H62 | 120.1° | 119.9° |
| C56 | C54 | C53 | H61 | 120.1° | 119.9° |
| C56 | C54 | C53 | C52 | 58.4° | 55.6° |
| C54 | C56 | N8 | C55 | 4.0° | 0.6° |
| C56 | C54 | C53 | H59 | 61.5° | 175.3° |
| C56 | C54 | C53 | H60 | 178.4° | 64.2° |
| C56 | C54 | H62 | H61 | 119.8° | 120.2° |
| C54 | C56 | N8 | H63 | 176.0° | 179.4° |
| C53 | C54 | C56 | N8 | 25.3° | 29.2° |
| C54 | C53 | C52 | H59 | 119.9° | 119.7° |
| C54 | C53 | C52 | H60 | 119.9° | 119.9° |
| C54 | C53 | C52 | C55 | 62.2° | 55.6° |
| C54 | C53 | C52 | N7 | 177.1° | 175.5° |
| C54 | C53 | C52 | H58 | 56.4° | 64.3° |
| C54 | C53 | H59 | H60 | 120.2° | 120.6° |
| C53 | C54 | H62 | H61 | 119.8° | 120.1° |
| C56 | N8 | C55 | H63 | 180.0° | 179.9° |
| C56 | N8 | C55 | C52 | 0.1° | 0.6° |
| C56 | N8 | C55 | O12 | 180.0° | 179.4° |
| N8 | C56 | C54 | H62 | 145.4° | 90.8° |
| N8 | C56 | C54 | H61 | 94.7° | 149.0° |
| C53 | C52 | C55 | N8 | 33.2° | 29.2° |
| C53 | C52 | C55 | N7 | 121.4° | 119.9° |
| C53 | C52 | C55 | H58 | 118.5° | 119.9° |
| C53 | C52 | N7 | H58 | 120.1° | 120.1° |
| C53 | C52 | C55 | O12 | 146.8° | 150.9° |
| C53 | C52 | N7 | C50 | 160.4° | 59.7° |
| C53 | C52 | N7 | C51 | 26.6° | 120.3° |
| C52 | C53 | H59 | H60 | 120.2° | 120.4° |
| C52 | C53 | C54 | H62 | 178.5° | 64.3° |
| C52 | C53 | C54 | H61 | 61.6° | 175.5° |
| N8 | C55 | C52 | O12 | 179.9° | 179.9° |
| N8 | C55 | C52 | N7 | 154.6° | 149.0° |
| N8 | C55 | C52 | H58 | 85.3° | 90.8° |
| C55 | C52 | N7 | H58 | 119.6° | 120.2° |
| C55 | C52 | N7 | C50 | 79.3° | 59.9° |
| C55 | C52 | N7 | C51 | 93.7° | 120.0° |
| C55 | C52 | C53 | H59 | 57.7° | 175.4° |
| C55 | C52 | C53 | H60 | 177.8° | 64.3° |
| C52 | C55 | N8 | H63 | 179.9° | 179.4° |
| N7 | C52 | C55 | O12 | 25.5° | 31.1° |
| C52 | N7 | C50 | C51 | 173.9° | 180.0° |
| C52 | N7 | C50 | O11 | 1.7° | 0.0° |
| C52 | N7 | C50 | C48 | 178.3° | 180.0° |
| C52 | N7 | C51 | C47 | 178.8° | 180.0° |
| C52 | N7 | C51 | H56 | 62.2° | 60.8° |
| C52 | N7 | C51 | H57 | 59.8° | 60.8° |
| N7 | C52 | C53 | H59 | 63.0° | 64.7° |
| N7 | C52 | C53 | H60 | 57.1° | 55.6° |
| O12 | C55 | C52 | H58 | 94.7° | 89.2° |
| O12 | C55 | N8 | H63 | 0.1° | 0.5° |
| N7 | C50 | O11 | C48 | 180.0° | 180.0° |
| C50 | N7 | C51 | C47 | 7.3° | 0.0° |
| N7 | C50 | C48 | C47 | 4.7° | 0.0° |
| N7 | C50 | C48 | C49 | 175.3° | 179.9° |
| C50 | N7 | C51 | H56 | 111.7° | 119.2° |
| C50 | N7 | C51 | H57 | 126.3° | 119.2° |
| C50 | N7 | C52 | H58 | 40.3° | 179.8° |
| C51 | N7 | C50 | O11 | 172.2° | 180.0° |
| C51 | N7 | C50 | C48 | 7.8° | 0.0° |
| N7 | C51 | C47 | H56 | 119.0° | 119.2° |
| N7 | C51 | C47 | H57 | 119.0° | 119.3° |
| N7 | C51 | C47 | C48 | 4.5° | 0.0° |
| N7 | C51 | C47 | C44 | 175.7° | 180.0° |
| N7 | C51 | H56 | H57 | 122.9° | 121.7° |
| C51 | N7 | C52 | H58 | 146.7° | 0.2° |
| O11 | C50 | C48 | C47 | 175.3° | 180.0° |
| O11 | C50 | C48 | C49 | 4.7° | 0.0° |
| C50 | C48 | C47 | C51 | 0.0° | 0.0° |
| C50 | C48 | C47 | C49 | 180.0° | 179.9° |
| C50 | C48 | C47 | C44 | 179.9° | 180.0° |
| C50 | C48 | C49 | C46 | 180.0° | 179.8° |
| C50 | C48 | C49 | H55 | 0.0° | 0.1° |
| C51 | C47 | C48 | C44 | 179.8° | 180.0° |
| C51 | C47 | C48 | C49 | 180.0° | 179.9° |
| C51 | C47 | C44 | N6 | 0.3° | 0.1° |
| C51 | C47 | C44 | C45 | 180.0° | 179.7° |
| C47 | C51 | H56 | H57 | 122.8° | 121.5° |
| C47 | C48 | C49 | C46 | 0.0° | 0.3° |
| C48 | C47 | C44 | N6 | 179.9° | 179.9° |
| C48 | C47 | C44 | C45 | 0.2° | 0.3° |
| C47 | C48 | C49 | H55 | 180.0° | 180.0° |
| C48 | C47 | C51 | H56 | 114.5° | 119.2° |
| C48 | C47 | C51 | H57 | 123.5° | 119.3° |
| C49 | C48 | C47 | C44 | 0.1° | 0.0° |
| C48 | C49 | C46 | H55 | 180.0° | 179.7° |
| C48 | C49 | C46 | C45 | 0.0° | 0.3° |
| C48 | C49 | C46 | H54 | 180.0° | 179.7° |
| C47 | C44 | N6 | C45 | 179.7° | 179.6° |
| C47 | C44 | N6 | C43 | 123.6° | 148.1° |
| C47 | C44 | C45 | C46 | 0.2° | 0.4° |
| C47 | C44 | C45 | H53 | 179.8° | 179.8° |
| C44 | C47 | C51 | H56 | 65.3° | 60.8° |
| C44 | C47 | C51 | H57 | 56.7° | 60.7° |
| C47 | C44 | N6 | H52 | 56.4° | 31.8° |
| C49 | C46 | C45 | C44 | 0.1° | 0.1° |
| C49 | C46 | C45 | H54 | 180.0° | 180.0° |
| C49 | C46 | C45 | H53 | 179.9° | 179.9° |
| C44 | N6 | C43 | H52 | 180.0° | 179.9° |
| N6 | C44 | C45 | C46 | 179.9° | 180.0° |
| C44 | N6 | C43 | C42 | 179.8° | 174.8° |
| C44 | N6 | C43 | O10 | 0.1° | 5.2° |
| N6 | C44 | C45 | H53 | 0.1° | 0.1° |
| C45 | C44 | N6 | C43 | 56.7° | 32.3° |
| C44 | C45 | C46 | H53 | 180.0° | 179.9° |
| C44 | C45 | C46 | H54 | 179.9° | 179.9° |
| C45 | C44 | N6 | H52 | 123.3° | 147.8° |
| N6 | C43 | C42 | O10 | 179.9° | 179.9° |
| N6 | C43 | C42 | C41 | 158.9° | 179.9° |
| N6 | C43 | C42 | H50 | 81.0° | 60.0° |
| N6 | C43 | C42 | H51 | 38.8° | 60.1° |
| C45 | C46 | C49 | H55 | 180.0° | 179.9° |
| C43 | C42 | C41 | H50 | 120.1° | 120.0° |
| C43 | C42 | C41 | H51 | 120.1° | 120.0° |
| C43 | C42 | C41 | C40 | 177.1° | 180.0° |
| C43 | C42 | C41 | H49 | 57.2° | 60.0° |
| C43 | C42 | C41 | H48 | 62.9° | 60.0° |
| C43 | C42 | H50 | H51 | 119.7° | 120.0° |
| C42 | C43 | N6 | H52 | 0.2° | 5.4° |
| O10 | C43 | C42 | C41 | 21.2° | 0.0° |
| O10 | C43 | C42 | H50 | 98.8° | 120.0° |
| O10 | C43 | C42 | H51 | 141.3° | 120.0° |
| O10 | C43 | N6 | H52 | 180.0° | 174.7° |
| C42 | C41 | C40 | H49 | 119.9° | 120.0° |
| C42 | C41 | C40 | H48 | 119.9° | 120.0° |
| C42 | C41 | C40 | C39 | 169.3° | 180.0° |
| C42 | C41 | C40 | H46 | 70.7° | 60.0° |
| C42 | C41 | C40 | H47 | 49.5° | 59.9° |
| C42 | C41 | H49 | H48 | 120.2° | 120.0° |
| C41 | C42 | H50 | H51 | 119.8° | 120.0° |
| C41 | C40 | C39 | H46 | 119.9° | 120.0° |
| C41 | C40 | C39 | H47 | 119.9° | 120.1° |
| C41 | C40 | C39 | N5 | 88.7° | 55.0° |
| C41 | C40 | C39 | C38 | 91.1° | 125.0° |
| C41 | C40 | H46 | H47 | 120.3° | 120.0° |
| C40 | C41 | H49 | H48 | 120.2° | 120.0° |
| C40 | C41 | C42 | H50 | 62.8° | 60.0° |
| C40 | C41 | C42 | H51 | 57.0° | 60.0° |
| C40 | C39 | N5 | C38 | 179.9° | 180.0° |
| C40 | C39 | N5 | N4 | 179.9° | 179.8° |
| C40 | C39 | C38 | N3 | 179.9° | 180.0° |
| C40 | C39 | C38 | H45 | 0.1° | 0.2° |
| C39 | C40 | H46 | H47 | 120.3° | 120.0° |
| C39 | C40 | C41 | H49 | 49.4° | 60.0° |
| C39 | C40 | C41 | H48 | 70.7° | 60.0° |
| N5 | C39 | C38 | N3 | 0.0° | 0.1° |
| C39 | N5 | N4 | N3 | 0.0° | 0.4° |
| N5 | C39 | C38 | H45 | 179.9° | 179.8° |
| N5 | C39 | C40 | H46 | 151.4° | 65.0° |
| N5 | C39 | C40 | H47 | 31.2° | 175.1° |
| C38 | C39 | N5 | N4 | 0.0° | 0.2° |
| C39 | C38 | N3 | H45 | 180.0° | 179.7° |
| C39 | C38 | N3 | N4 | 0.0° | 0.3° |
| C39 | C38 | N3 | C37 | 179.8° | 179.7° |
| C38 | C39 | C40 | H46 | 28.8° | 115.0° |
| C38 | C39 | C40 | H47 | 149.0° | 5.0° |
| N5 | N4 | N3 | C38 | 0.0° | 0.5° |
| N5 | N4 | N3 | C37 | 179.8° | 179.5° |
| C38 | N3 | N4 | C37 | 179.8° | 180.0° |
| C38 | N3 | C37 | C36 | 70.6° | 125.0° |
| C38 | N3 | C37 | H43 | 169.3° | 5.0° |
| C38 | N3 | C37 | H44 | 49.6° | 115.1° |
| N4 | N3 | C37 | C36 | 109.6° | 55.0° |
| N4 | N3 | C37 | H43 | 10.5° | 175.0° |
| N4 | N3 | C37 | H44 | 130.2° | 65.0° |
| N4 | N3 | C38 | H45 | 179.9° | 180.0° |
| N3 | C37 | C36 | H43 | 120.1° | 120.0° |
| N3 | C37 | C36 | H44 | 120.1° | 119.9° |
| N3 | C37 | C36 | C35 | 164.4° | 180.0° |
| N3 | C37 | C36 | H41 | 75.9° | 60.0° |
| N3 | C37 | C36 | H42 | 44.8° | 60.1° |
| N3 | C37 | H43 | H44 | 119.6° | 120.0° |
| C37 | N3 | C38 | H45 | 0.2° | 0.0° |
| C37 | C36 | C35 | H41 | 119.7° | 120.0° |
| C37 | C36 | C35 | H42 | 119.6° | 119.9° |
| C37 | C36 | C35 | C32 | 95.7° | 90.0° |
| C37 | C36 | C35 | C34 | 83.2° | 89.8° |
| C37 | C36 | H41 | H42 | 121.1° | 120.0° |
| C36 | C37 | H43 | H44 | 119.6° | 120.0° |
| C36 | C35 | C32 | C34 | 179.0° | 179.8° |
| C36 | C35 | C32 | C31 | 179.6° | 179.9° |
| C36 | C35 | C34 | C33 | 179.6° | 180.0° |
| C36 | C35 | C32 | H38 | 0.4° | 0.1° |
| C36 | C35 | C34 | H40 | 0.4° | 0.2° |
| C35 | C36 | H41 | H42 | 121.1° | 120.0° |
| C35 | C36 | C37 | H43 | 44.3° | 60.0° |
| C35 | C36 | C37 | H44 | 75.4° | 60.1° |
| C17 | O3 | C16 | C15 | 119.3° | 90.0° |
| C17 | O3 | C16 | C18 | 118.0° | 149.9° |
| C17 | O3 | C16 | H17 | 1.2° | 30.0° |
| O3 | C17 | H19 | H18 | 120.0° | 120.0° |
| O3 | C17 | H19 | H20 | 120.0° | 120.0° |
| O3 | C17 | H18 | H20 | 120.0° | 120.0° |
| C35 | C32 | C31 | H38 | 180.0° | 180.0° |
| C32 | C35 | C34 | C33 | 0.6° | 0.2° |
| C35 | C32 | C31 | C30 | 0.1° | 0.0° |
| C35 | C32 | C31 | H37 | 179.9° | 180.0° |
| C32 | C35 | C34 | H40 | 179.4° | 179.7° |
| C32 | C35 | C36 | H41 | 23.9° | 150.0° |
| C32 | C35 | C36 | H42 | 144.7° | 30.0° |
| C34 | C35 | C32 | C31 | 0.6° | 0.3° |
| C35 | C34 | C33 | H40 | 180.0° | 179.9° |
| C35 | C34 | C33 | C30 | 0.2° | 0.0° |
| C34 | C35 | C32 | H38 | 179.4° | 179.8° |
| C35 | C34 | C33 | H39 | 179.8° | 180.0° |
| C34 | C35 | C36 | H41 | 157.1° | 30.2° |
| C34 | C35 | C36 | H42 | 36.4° | 150.2° |
| O3 | C16 | C15 | C14 | 129.9° | 13.9° |
| O3 | C16 | C15 | C18 | 121.8° | 120.0° |
| O3 | C16 | C15 | H17 | 119.1° | 120.0° |
| O3 | C16 | C18 | H17 | 119.9° | 119.9° |
| O3 | C16 | C18 | O4 | 60.3° | 39.8° |
| O3 | C16 | C18 | N2 | 58.2° | 80.5° |
| O3 | C16 | C18 | C20 | 179.0° | 159.5° |
| O3 | C16 | C15 | H16 | 8.5° | 133.9° |
| O3 | C16 | C15 | H65 | 108.7° | 106.0° |
| C16 | O3 | C17 | H19 | 180.0° | 180.0° |
| C16 | O3 | C17 | H18 | 60.0° | 60.0° |
| C16 | O3 | C17 | H20 | 60.0° | 60.0° |
| C32 | C31 | C30 | H37 | 180.0° | 179.9° |
| C32 | C31 | C30 | C33 | 0.4° | 0.2° |
| C32 | C31 | C30 | C29 | 179.8° | 180.0° |
| C34 | C33 | C30 | C31 | 0.3° | 0.3° |
| C34 | C33 | C30 | H39 | 180.0° | 180.0° |
| C34 | C33 | C30 | C29 | 179.8° | 180.0° |
| C11 | C10 | C5 | H9 | 119.7° | 120.0° |
| C11 | C10 | C5 | H10 | 119.7° | 120.0° |
| C10 | C11 | C13 | C12 | 179.2° | 179.9° |
| C10 | C11 | C13 | C14 | 179.7° | 179.8° |
| C11 | C10 | C5 | C1 | 92.3° | 147.2° |
| C11 | C10 | C5 | C6 | 87.1° | 32.6° |
| C11 | C10 | H9 | H10 | 121.1° | 119.9° |
| C10 | C11 | C12 | H12 | 180.0° | 5.4° |
| C10 | C11 | C12 | H13 | 60.0° | 114.5° |
| C10 | C11 | C12 | H11 | 60.0° | 125.4° |
| C10 | C11 | C13 | H14 | 0.3° | 0.1° |
| C5 | C10 | C11 | C13 | 120.3° | 151.9° |
| C5 | C10 | C11 | C12 | 58.9° | 28.0° |
| C10 | C5 | C1 | C6 | 179.4° | 179.8° |
| C10 | C5 | C1 | C2 | 179.8° | 179.9° |
| C10 | C5 | C6 | C7 | 179.8° | 179.8° |
| C10 | C5 | C1 | H1 | 0.2° | 0.1° |
| C5 | C10 | H9 | H10 | 121.1° | 120.0° |
| C10 | C5 | C6 | H5 | 0.2° | 0.1° |
| C11 | C13 | C14 | H14 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 179.8° | 106.1° |
| C13 | C11 | C10 | H9 | 0.7° | 88.1° |
| C13 | C11 | C10 | H10 | 120.0° | 31.8° |
| C13 | C11 | C12 | H12 | 0.8° | 174.7° |
| C13 | C11 | C12 | H13 | 119.2° | 65.4° |
| C13 | C11 | C12 | H11 | 120.8° | 54.7° |
| C11 | C13 | C14 | H64 | 59.3° | 133.8° |
| C11 | C13 | C14 | H15 | 58.9° | 13.9° |
| C13 | C14 | C15 | H64 | 120.9° | 120.1° |
| C13 | C14 | C15 | H15 | 120.9° | 120.1° |
| C13 | C14 | C15 | C16 | 180.0° | 156.2° |
| C14 | C13 | C11 | C12 | 0.5° | 0.3° |
| C13 | C14 | H64 | H15 | 117.2° | 119.9° |
| C13 | C14 | C15 | H16 | 58.6° | 83.8° |
| C13 | C14 | C15 | H65 | 58.7° | 36.2° |
| C14 | C15 | C16 | H16 | 121.4° | 120.0° |
| C14 | C15 | C16 | H65 | 121.4° | 119.9° |
| C14 | C15 | C16 | C18 | 108.2° | 106.1° |
| C15 | C14 | C13 | H14 | 0.2° | 74.0° |
| C15 | C14 | H64 | H15 | 117.2° | 119.8° |
| C14 | C15 | H16 | H65 | 115.6° | 120.0° |
| C14 | C15 | C16 | H17 | 10.8° | 133.8° |
| C15 | C16 | C18 | H17 | 118.8° | 120.1° |
| C15 | C16 | C18 | O4 | 60.9° | 80.3° |
| C15 | C16 | C18 | N2 | 179.4° | 159.4° |
| C15 | C16 | C18 | C20 | 57.8° | 39.5° |
| C16 | C15 | C14 | H64 | 59.2° | 36.1° |
| C16 | C15 | C14 | H15 | 59.1° | 83.7° |
| C16 | C15 | H16 | H65 | 115.6° | 120.1° |
| C12 | C11 | C10 | H9 | 178.5° | 92.0° |
| C12 | C11 | C10 | H10 | 60.8° | 148.1° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H11 | 120.0° | 120.0° |
| C11 | C12 | H13 | H11 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 179.5° | 179.8° |
| C16 | C18 | O4 | N2 | 118.3° | 119.8° |
| C16 | C18 | O4 | C20 | 118.0° | 119.8° |
| C16 | C18 | N2 | C20 | 119.8° | 119.8° |
| C16 | C18 | N2 | C19 | 122.0° | 133.1° |
| C16 | C18 | C20 | C21 | 146.8° | 165.6° |
| C16 | C18 | O4 | H21 | 180.0° | 179.9° |
| C18 | C16 | C15 | H16 | 130.4° | 13.8° |
| C18 | C16 | C15 | H65 | 13.1° | 134.0° |
| C16 | C18 | C20 | H23 | 92.6° | 74.6° |
| C16 | C18 | C20 | H24 | 26.2° | 45.8° |
| C16 | C18 | N2 | H22 | 58.1° | 47.1° |
| C31 | C30 | C33 | C29 | 179.4° | 179.7° |
| C31 | C30 | C29 | O8 | 36.5° | 175.6° |
| C31 | C30 | C29 | O9 | 143.9° | 4.4° |
| C30 | C31 | C32 | H38 | 179.9° | 180.0° |
| C31 | C30 | C33 | H39 | 179.7° | 179.8° |
| C33 | C30 | C29 | O8 | 144.1° | 4.6° |
| C33 | C30 | C29 | O9 | 35.5° | 175.4° |
| C33 | C30 | C31 | H37 | 179.6° | 179.7° |
| C30 | C33 | C34 | H40 | 179.8° | 179.9° |
| C5 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C5 | C6 | C7 | 0.4° | 0.4° |
| C5 | C1 | C2 | O1 | 179.9° | 179.9° |
| C5 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C5 | C10 | H9 | 148.0° | 27.2° |
| C1 | C5 | C10 | H10 | 27.3° | 92.8° |
| C1 | C5 | C6 | H5 | 179.6° | 179.7° |
| C6 | C5 | C1 | C2 | 0.4° | 0.3° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C3 | 0.3° | 0.2° |
| C5 | C6 | C7 | N1 | 179.9° | 179.6° |
| C6 | C5 | C1 | H1 | 179.6° | 179.8° |
| C6 | C5 | C10 | H9 | 32.6° | 152.7° |
| C6 | C5 | C10 | H10 | 153.3° | 87.4° |
| O4 | C18 | N2 | C20 | 121.4° | 120.2° |
| O4 | C18 | N2 | C19 | 119.2° | 106.9° |
| O4 | C18 | C20 | C21 | 94.5° | 74.6° |
| O4 | C18 | C16 | H17 | 179.7° | 159.7° |
| O4 | C18 | C20 | H23 | 26.2° | 45.2° |
| O4 | C18 | C20 | H24 | 145.0° | 165.6° |
| O4 | C18 | N2 | H22 | 60.8° | 72.9° |
| C18 | N2 | C19 | H22 | 180.0° | 179.7° |
| N2 | C18 | C20 | C21 | 26.8° | 45.9° |
| C18 | N2 | C19 | O5 | 180.0° | 170.8° |
| C18 | N2 | C19 | O6 | 0.6° | 9.1° |
| N2 | C18 | O4 | H21 | 61.7° | 60.2° |
| N2 | C18 | C16 | H17 | 61.7° | 39.4° |
| N2 | C18 | C20 | H23 | 147.4° | 165.8° |
| N2 | C18 | C20 | H24 | 93.8° | 73.9° |
| C20 | C18 | N2 | C19 | 2.2° | 13.4° |
| C18 | C20 | C21 | H23 | 120.6° | 119.9° |
| C18 | C20 | C21 | H24 | 120.6° | 119.9° |
| C18 | C20 | C21 | O6 | 49.0° | 60.0° |
| C18 | C20 | C21 | C22 | 169.4° | 179.4° |
| C20 | C18 | O4 | H21 | 62.0° | 60.2° |
| C20 | C18 | C16 | H17 | 61.1° | 80.5° |
| C18 | C20 | H23 | H24 | 118.2° | 120.3° |
| C18 | C20 | C21 | H25 | 71.4° | 59.2° |
| C20 | C18 | N2 | H22 | 177.8° | 166.9° |
| C1 | C2 | O1 | C3 | 179.9° | 179.9° |
| C1 | C2 | O1 | C4 | 70.8° | 0.0° |
| C1 | C2 | C3 | C7 | 0.1° | 0.1° |
| C1 | C2 | C3 | CL1 | 179.9° | 179.9° |
| C30 | C29 | O8 | O9 | 179.6° | 180.0° |
| C30 | C29 | O8 | C27 | 170.7° | 174.6° |
| C29 | C30 | C31 | H37 | 0.2° | 0.0° |
| C29 | C30 | C33 | H39 | 0.2° | 0.0° |
| N2 | C19 | O5 | O6 | 179.4° | 179.9° |
| N2 | C19 | O6 | C21 | 25.0° | 5.3° |
| C6 | C7 | C3 | C2 | 0.2° | 0.0° |
| C6 | C7 | C3 | N1 | 179.8° | 179.9° |
| C6 | C7 | C3 | CL1 | 179.9° | 180.0° |
| C6 | C7 | N1 | C9 | 91.1° | 175.0° |
| C6 | C7 | N1 | C8 | 89.6° | 5.0° |
| O1 | C2 | C3 | C7 | 180.0° | 179.9° |
| O1 | C2 | C3 | CL1 | 0.0° | 0.0° |
| C2 | O1 | C4 | H3 | 180.0° | 180.0° |
| C2 | O1 | C4 | H4 | 60.0° | 60.0° |
| C2 | O1 | C4 | H2 | 60.0° | 60.0° |
| O1 | C2 | C1 | H1 | 0.1° | 0.0° |
| C3 | C2 | O1 | C4 | 109.1° | 180.0° |
| C2 | C3 | C7 | CL1 | 180.0° | 180.0° |
| C2 | C3 | C7 | N1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C20 | C21 | O6 | C19 | 48.3° | 39.8° |
| C20 | C21 | O6 | C22 | 120.9° | 120.9° |
| C20 | C21 | O6 | H25 | 119.1° | 119.0° |
| C20 | C21 | C22 | H25 | 118.7° | 119.6° |
| C20 | C21 | C22 | C24 | 55.0° | 87.6° |
| C20 | C21 | C22 | C23 | 175.0° | 152.4° |
| C21 | C20 | H23 | H24 | 118.2° | 120.2° |
| C20 | C21 | C22 | H26 | 64.6° | 32.3° |
| O5 | C19 | O6 | C21 | 154.4° | 174.8° |
| O5 | C19 | N2 | H22 | 0.0° | 9.5° |
| C19 | O6 | C21 | C22 | 169.2° | 160.7° |
| C19 | O6 | C21 | H25 | 70.9° | 79.2° |
| O6 | C19 | N2 | H22 | 179.3° | 170.7° |
| C29 | O8 | C27 | C25 | 69.6° | 145.8° |
| C29 | O8 | C27 | C28 | 165.7° | 94.3° |
| C29 | O8 | C27 | H34 | 47.6° | 25.8° |
| O9 | C29 | O8 | C27 | 8.9° | 5.4° |
| O1 | C4 | H3 | H4 | 120.0° | 119.9° |
| O1 | C4 | H3 | H2 | 120.0° | 120.1° |
| O1 | C4 | H4 | H2 | 120.0° | 120.0° |
| C3 | C7 | N1 | C9 | 89.1° | 4.9° |
| C3 | C7 | N1 | C8 | 90.1° | 175.1° |
| C3 | C7 | C6 | H5 | 179.7° | 179.8° |
| N1 | C7 | C3 | CL1 | 0.1° | 0.1° |
| C7 | N1 | C9 | C8 | 179.2° | 180.0° |
| C7 | N1 | C8 | C28 | 1.4° | 179.5° |
| C7 | N1 | C8 | O2 | 179.8° | 0.5° |
| N1 | C7 | C6 | H5 | 0.0° | 0.3° |
| C7 | N1 | C9 | H7 | 180.0° | 53.8° |
| C7 | N1 | C9 | H8 | 60.0° | 173.9° |
| C7 | N1 | C9 | H6 | 60.0° | 66.2° |
| O8 | C27 | C25 | C26 | 53.4° | 115.7° |
| O8 | C27 | C25 | C28 | 121.0° | 120.0° |
| O8 | C27 | C25 | H34 | 118.4° | 120.1° |
| O8 | C27 | C28 | H34 | 119.2° | 120.0° |
| O8 | C27 | C25 | C24 | 102.1° | 31.5° |
| O8 | C27 | C25 | O7 | 177.3° | 97.3° |
| O8 | C27 | C28 | C8 | 52.0° | 3.1° |
| O8 | C27 | C28 | H35 | 67.4° | 123.1° |
| O8 | C27 | C28 | H36 | 171.3° | 116.9° |
| C9 | N1 | C8 | C28 | 179.4° | 0.6° |
| C9 | N1 | C8 | O2 | 1.0° | 179.5° |
| N1 | C9 | H7 | H8 | 120.0° | 120.0° |
| N1 | C9 | H7 | H6 | 120.0° | 120.0° |
| N1 | C9 | H8 | H6 | 120.0° | 120.0° |
| C26 | C25 | C27 | C24 | 155.4° | 147.2° |
| C26 | C25 | C27 | O7 | 129.3° | 147.0° |
| C26 | C25 | C27 | C28 | 67.6° | 4.3° |
| C26 | C25 | C24 | O7 | 99.6° | 106.6° |
| C26 | C25 | C24 | C22 | 22.2° | 0.9° |
| C26 | C25 | C24 | H30 | 157.4° | 146.5° |
| C25 | C26 | H33 | H32 | 120.0° | 120.1° |
| C25 | C26 | H33 | H31 | 120.0° | 119.9° |
| C25 | C26 | H32 | H31 | 120.0° | 120.0° |
| C26 | C25 | C27 | H34 | 171.8° | 124.2° |
| N1 | C8 | C28 | C27 | 107.7° | 132.2° |
| N1 | C8 | C28 | O2 | 178.4° | 180.0° |
| N1 | C8 | C28 | H35 | 11.7° | 107.9° |
| N1 | C8 | C28 | H36 | 132.9° | 12.2° |
| C8 | N1 | C9 | H7 | 0.7° | 126.2° |
| C8 | N1 | C9 | H8 | 120.7° | 6.2° |
| C8 | N1 | C9 | H6 | 119.3° | 113.8° |
| O6 | C21 | C22 | H25 | 120.8° | 119.6° |
| O6 | C21 | C22 | C24 | 175.5° | 151.6° |
| O6 | C21 | C22 | C23 | 64.5° | 31.7° |
| O6 | C21 | C20 | H23 | 169.6° | 179.9° |
| O6 | C21 | C20 | H24 | 71.6° | 59.9° |
| O6 | C21 | C22 | H26 | 55.8° | 88.4° |
| C21 | C22 | C24 | C25 | 104.6° | 138.8° |
| C21 | C22 | C24 | C23 | 120.0° | 119.9° |
| C21 | C22 | C24 | H26 | 119.9° | 120.0° |
| C21 | C22 | C24 | O7 | 164.9° | 155.0° |
| C21 | C22 | C23 | H26 | 120.4° | 120.2° |
| C22 | C21 | C20 | H23 | 70.0° | 59.5° |
| C22 | C21 | C20 | H24 | 48.8° | 60.7° |
| C21 | C22 | C23 | H29 | 180.0° | 60.0° |
| C21 | C22 | C23 | H27 | 60.0° | 179.9° |
| C21 | C22 | C23 | H28 | 60.0° | 60.0° |
| C21 | C22 | C24 | H30 | 75.0° | 7.7° |
| C25 | C27 | C28 | H34 | 120.5° | 120.0° |
| C27 | C25 | C24 | O7 | 104.8° | 106.9° |
| C25 | C27 | C28 | C8 | 172.3° | 116.9° |
| C27 | C25 | C24 | C22 | 177.8° | 145.6° |
| C27 | C25 | C24 | H30 | 1.8° | 0.0° |
| C27 | C25 | C26 | H33 | 180.0° | 172.2° |
| C27 | C25 | C26 | H32 | 60.0° | 52.2° |
| C27 | C25 | C26 | H31 | 60.0° | 67.9° |
| C25 | C27 | C28 | H35 | 52.9° | 3.1° |
| C25 | C27 | C28 | H36 | 68.4° | 123.1° |
| C28 | C27 | C25 | C24 | 136.9° | 151.4° |
| C28 | C27 | C25 | O7 | 61.7° | 142.8° |
| C27 | C28 | C8 | H35 | 119.4° | 120.0° |
| C27 | C28 | C8 | H36 | 119.4° | 120.0° |
| C27 | C28 | C8 | O2 | 70.7° | 47.9° |
| C27 | C28 | H35 | H36 | 121.9° | 120.0° |
| C25 | C24 | C22 | O7 | 60.3° | 66.2° |
| C25 | C24 | C22 | H30 | 179.7° | 146.5° |
| C25 | C24 | O7 | H30 | 100.9° | 107.2° |
| C25 | C24 | C22 | C23 | 135.4° | 101.2° |
| C25 | C24 | C22 | H26 | 15.2° | 18.8° |
| C24 | C25 | C26 | H33 | 18.0° | 40.7° |
| C24 | C25 | C26 | H32 | 138.0° | 160.7° |
| C24 | C25 | C26 | H31 | 102.0° | 79.2° |
| C24 | C25 | C27 | H34 | 16.4° | 88.6° |
| O7 | C25 | C26 | H33 | 43.7° | 25.1° |
| O7 | C25 | C26 | H32 | 76.3° | 94.9° |
| O7 | C25 | C26 | H31 | 163.7° | 145.0° |
| O7 | C25 | C27 | H34 | 58.9° | 22.8° |
| C8 | C28 | C27 | H34 | 67.2° | 123.2° |
| C8 | C28 | H35 | H36 | 121.8° | 120.0° |
| O2 | C8 | C28 | H35 | 169.9° | 72.1° |
| O2 | C8 | C28 | H36 | 48.7° | 167.8° |
| C22 | C24 | O7 | H30 | 119.0° | 146.4° |
| C24 | C22 | C23 | H26 | 120.0° | 120.1° |
| C24 | C22 | C21 | H25 | 63.7° | 32.0° |
| C24 | C22 | C23 | H29 | 60.4° | 59.8° |
| C24 | C22 | C23 | H27 | 179.7° | 60.2° |
| C24 | C22 | C23 | H28 | 59.7° | 179.7° |
| O7 | C24 | C22 | C23 | 75.1° | 35.0° |
| O7 | C24 | C22 | H26 | 45.0° | 85.0° |
| C23 | C22 | C21 | H25 | 56.3° | 87.9° |
| C22 | C23 | H29 | H27 | 120.0° | 119.9° |
| C22 | C23 | H29 | H28 | 120.0° | 119.9° |
| C22 | C23 | H27 | H28 | 120.0° | 120.0° |
| C23 | C22 | C24 | H30 | 45.0° | 112.2° |
| H3 | C4 | H4 | H2 | 120.0° | 120.0° |
| H12 | C12 | H13 | H11 | 120.0° | 120.0° |
| H14 | C13 | C14 | H64 | 120.7° | 46.1° |
| H14 | C13 | C14 | H15 | 121.1° | 166.0° |
| H64 | C14 | C15 | H16 | 179.5° | 156.1° |
| H64 | C14 | C15 | H65 | 62.2° | 83.9° |
| H15 | C14 | C15 | H16 | 62.3° | 36.3° |
| H15 | C14 | C15 | H65 | 179.6° | 156.3° |
| H16 | C15 | C16 | H17 | 110.6° | 106.2° |
| H65 | C15 | C16 | H17 | 132.2° | 14.0° |
| H19 | C17 | H18 | H20 | 120.0° | 119.9° |
| H23 | C20 | C21 | H25 | 49.2° | 60.7° |
| H24 | C20 | C21 | H25 | 168.0° | 179.1° |
| H25 | C21 | C22 | H26 | 176.6° | 152.0° |
| H26 | C22 | C23 | H29 | 59.6° | 179.9° |
| H26 | C22 | C23 | H27 | 60.4° | 59.9° |
| H26 | C22 | C23 | H28 | 179.6° | 60.2° |
| H26 | C22 | C24 | H30 | 165.1° | 127.7° |
| H29 | C23 | H27 | H28 | 120.0° | 120.1° |
| H33 | C26 | H32 | H31 | 120.0° | 120.0° |
| H34 | C27 | C28 | H35 | 173.4° | 116.8° |
| H34 | C27 | C28 | H36 | 52.2° | 3.2° |
| H37 | C31 | C32 | H38 | 0.1° | 0.0° |
| H39 | C33 | C34 | H40 | 0.1° | 0.1° |
| H41 | C36 | C37 | H43 | 163.9° | 180.0° |
| H41 | C36 | C37 | H44 | 44.2° | 59.9° |
| H42 | C36 | C37 | H43 | 75.4° | 60.0° |
| H42 | C36 | C37 | H44 | 164.9° | NaN° |
| H46 | C40 | C41 | H49 | 169.4° | 180.0° |
| H46 | C40 | C41 | H48 | 49.2° | 60.0° |
| H47 | C40 | C41 | H49 | 70.4° | 60.0° |
| H47 | C40 | C41 | H48 | 169.4° | 180.0° |
| H49 | C41 | C42 | H50 | 177.3° | 180.0° |
| H49 | C41 | C42 | H51 | 62.9° | 60.0° |
| H48 | C41 | C42 | H50 | 57.1° | 60.0° |
| H48 | C41 | C42 | H51 | 177.0° | NaN° |
| H53 | C45 | C46 | H54 | 0.1° | 0.1° |
| H54 | C46 | C49 | H55 | 0.0° | 0.1° |
| H58 | C52 | C53 | H59 | 176.3° | 55.4° |
| H58 | C52 | C53 | H60 | 63.5° | 175.8° |
| H59 | C53 | C54 | H62 | 58.6° | 55.4° |
| H59 | C53 | C54 | H61 | 178.4° | 64.8° |
| H60 | C53 | C54 | H62 | 61.6° | 175.9° |
| H60 | C53 | C54 | H61 | 58.3° | 55.7° |
| H7 | C9 | H8 | H6 | 120.0° | 120.0° |
