XBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | O1 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | O2 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C26 | O3 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C33 | C38 | sing | 1.53Å | 1.52Å | |
| C32 | O4 | sing | 1.45Å | 1.46Å | |
| O4 | C39 | sing | 1.34Å | 1.34Å | |
| C39 | C40 | sing | 1.51Å | 1.50Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.51Å | 1.53Å | |
| C42 | O5 | sing | 1.34Å | 1.25Å | |
| C42 | O6 | doub | 1.21Å | 1.25Å | |
| C41 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.51Å | 1.52Å | |
| C44 | O7 | sing | 1.34Å | 1.25Å | |
| C44 | O8 | doub | 1.21Å | 1.25Å | |
| C39 | O9 | doub | 1.21Å | 1.20Å | |
| C31 | O10 | sing | 1.45Å | 1.45Å | |
| O10 | C45 | sing | 1.34Å | 1.34Å | |
| C45 | C46 | sing | 1.51Å | 1.50Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C48 | O11 | sing | 1.34Å | 1.25Å | |
| C48 | O12 | doub | 1.21Å | 1.25Å | |
| C47 | C49 | sing | 1.53Å | 1.53Å | |
| C49 | C50 | sing | 1.51Å | 1.52Å | |
| C50 | O13 | sing | 1.34Å | 1.25Å | |
| C50 | O14 | doub | 1.21Å | 1.25Å | |
| C45 | O15 | doub | 1.21Å | 1.20Å | |
| C16 | O16 | doub | 1.21Å | 1.23Å | |
| N1 | H32 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H55 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H53 | sing | 1.09Å | 1.10Å | |
| C27 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H56 | sing | 1.09Å | 1.10Å | |
| C29 | H58 | sing | 1.09Å | 1.10Å | |
| C29 | H57 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H60 | sing | 1.09Å | 1.10Å | |
| C30 | H59 | sing | 1.09Å | 1.10Å | |
| C31 | H61 | sing | 1.09Å | 1.10Å | |
| C32 | H62 | sing | 1.09Å | 1.10Å | |
| C33 | H63 | sing | 1.09Å | 1.10Å | |
| C34 | H64 | sing | 1.09Å | 1.10Å | |
| C34 | H65 | sing | 1.09Å | 1.10Å | |
| C35 | H66 | sing | 1.09Å | 1.10Å | |
| C35 | H67 | sing | 1.09Å | 1.10Å | |
| C36 | H69 | sing | 1.09Å | 1.10Å | |
| C36 | H68 | sing | 1.09Å | 1.10Å | |
| C37 | H71 | sing | 1.09Å | 1.10Å | |
| C37 | H72 | sing | 1.09Å | 1.10Å | |
| C37 | H70 | sing | 1.09Å | 1.10Å | |
| C38 | H74 | sing | 1.09Å | 1.10Å | |
| C38 | H73 | sing | 1.09Å | 1.10Å | |
| C38 | H75 | sing | 1.09Å | 1.10Å | |
| C40 | H77 | sing | 1.09Å | 1.10Å | |
| C40 | H76 | sing | 1.09Å | 1.10Å | |
| C41 | H78 | sing | 1.09Å | 1.10Å | |
| C43 | H79 | sing | 1.09Å | 1.10Å | |
| C43 | H80 | sing | 1.09Å | 1.10Å | |
| C46 | H81 | sing | 1.09Å | 1.10Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C47 | H83 | sing | 1.09Å | 1.10Å | |
| C49 | H85 | sing | 1.09Å | 1.10Å | |
| C49 | H84 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H38 | sing | 0.97Å | 0.95Å | |
| O11 | H86 | sing | 0.97Å | 0.95Å | |
| O13 | H87 | sing | 0.97Å | 0.95Å | |
| O2 | H42 | sing | 0.97Å | 0.95Å | |
| O3 | H52 | sing | 0.97Å | 0.95Å | |
| O5 | H88 | sing | 0.97Å | 0.95Å | |
| O7 | H89 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.6° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.4° |
| C3 | C2 | H4 | 108.3° | 109.4° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C3 | C4 | C5 | 114.3° | 109.5° |
| C3 | C4 | H9 | 108.3° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.5° |
| C4 | C3 | H6 | 108.3° | 109.5° |
| C4 | C3 | H7 | 108.3° | 109.5° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | H9 | 108.2° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.4° |
| C4 | C5 | H10 | 108.3° | 109.4° |
| C4 | C5 | H11 | 108.2° | 109.5° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C6 | C5 | H10 | 108.3° | 109.5° |
| C6 | C5 | H11 | 108.2° | 109.5° |
| C5 | C6 | H13 | 108.3° | 109.5° |
| C5 | C6 | H12 | 108.3° | 109.5° |
| C6 | C7 | C8 | 114.6° | 109.5° |
| C7 | C6 | H13 | 108.3° | 109.5° |
| C7 | C6 | H12 | 108.3° | 109.4° |
| C6 | C7 | H14 | 108.2° | 109.5° |
| C6 | C7 | H15 | 108.2° | 109.4° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| C8 | C7 | H14 | 108.2° | 109.5° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C7 | C8 | H17 | 108.4° | 109.5° |
| C7 | C8 | H16 | 108.4° | 109.5° |
| C8 | C9 | C10 | 114.8° | 109.5° |
| C9 | C8 | H17 | 108.4° | 109.4° |
| C9 | C8 | H16 | 108.4° | 109.5° |
| C8 | C9 | H18 | 108.1° | 109.4° |
| C8 | C9 | H19 | 108.1° | 109.5° |
| C9 | C10 | C11 | 114.6° | 109.5° |
| C9 | C10 | H20 | 108.2° | 109.5° |
| C9 | C10 | H21 | 108.2° | 109.4° |
| C10 | C9 | H18 | 108.1° | 109.4° |
| C10 | C9 | H19 | 108.1° | 109.5° |
| C10 | C11 | C12 | 114.0° | 109.5° |
| C11 | C10 | H20 | 108.2° | 109.5° |
| C11 | C10 | H21 | 108.2° | 109.4° |
| C10 | C11 | H23 | 108.3° | 109.4° |
| C10 | C11 | H22 | 108.3° | 109.5° |
| C11 | C12 | C13 | 114.2° | 109.5° |
| C12 | C11 | H23 | 108.4° | 109.5° |
| C12 | C11 | H22 | 108.3° | 109.5° |
| C11 | C12 | H24 | 108.3° | 109.4° |
| C11 | C12 | H25 | 108.3° | 109.4° |
| C12 | C13 | C14 | 114.4° | 109.5° |
| C12 | C13 | H27 | 108.2° | 109.5° |
| C12 | C13 | H26 | 108.2° | 109.4° |
| C13 | C12 | H24 | 108.3° | 109.5° |
| C13 | C12 | H25 | 108.3° | 109.5° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C14 | C13 | H27 | 108.2° | 109.5° |
| C14 | C13 | H26 | 108.3° | 109.5° |
| C13 | C14 | H28 | 108.5° | 109.5° |
| C13 | C14 | H29 | 108.5° | 109.5° |
| C14 | C15 | C16 | 113.0° | 109.5° |
| C14 | C15 | H31 | 108.6° | 109.4° |
| C14 | C15 | H30 | 108.6° | 109.5° |
| C15 | C14 | H28 | 108.5° | 109.4° |
| C15 | C14 | H29 | 108.5° | 109.5° |
| C15 | C16 | N1 | 115.9° | 120.0° |
| C15 | C16 | O16 | 121.5° | 120.0° |
| C16 | C15 | H31 | 108.6° | 109.4° |
| C16 | C15 | H30 | 108.6° | 109.5° |
| C16 | N1 | C17 | 125.3° | 120.0° |
| N1 | C16 | O16 | 122.5° | 120.0° |
| C16 | N1 | H32 | 117.4° | 120.1° |
| N1 | C17 | C18 | 110.7° | 109.4° |
| N1 | C17 | C19 | 111.6° | 109.5° |
| C17 | N1 | H32 | 117.3° | 119.9° |
| N1 | C17 | H33 | 107.5° | 109.4° |
| C18 | C17 | C19 | 113.0° | 109.5° |
| C18 | C17 | H33 | 106.9° | 109.5° |
| C17 | C18 | H34 | 109.5° | 109.4° |
| C17 | C18 | H35 | 109.4° | 109.5° |
| C17 | C18 | H36 | 109.4° | 109.5° |
| C17 | C19 | O1 | 110.4° | 109.5° |
| C17 | C19 | C20 | 115.5° | 109.5° |
| C19 | C17 | H33 | 106.7° | 109.5° |
| C17 | C19 | H37 | 106.2° | 109.4° |
| O1 | C19 | C20 | 110.4° | 109.5° |
| O1 | C19 | H37 | 107.5° | 109.5° |
| C19 | O1 | H38 | 109.5° | 114.0° |
| C19 | C20 | C21 | 114.3° | 109.4° |
| C19 | C20 | H40 | 108.3° | 109.5° |
| C19 | C20 | H39 | 108.3° | 109.5° |
| C20 | C19 | H37 | 106.4° | 109.5° |
| C20 | C21 | O2 | 108.3° | 109.5° |
| C20 | C21 | C22 | 113.4° | 109.4° |
| C21 | C20 | H40 | 108.2° | 109.5° |
| C21 | C20 | H39 | 108.3° | 109.5° |
| C20 | C21 | H41 | 108.4° | 109.5° |
| O2 | C21 | C22 | 108.6° | 109.5° |
| O2 | C21 | H41 | 109.7° | 109.5° |
| C21 | O2 | H42 | 109.5° | 114.0° |
| C21 | C22 | C23 | 114.8° | 109.4° |
| C22 | C21 | H41 | 108.4° | 109.5° |
| C21 | C22 | H44 | 108.2° | 109.5° |
| C21 | C22 | H43 | 108.1° | 109.5° |
| C22 | C23 | C24 | 115.3° | 109.4° |
| C23 | C22 | H44 | 108.1° | 109.5° |
| C23 | C22 | H43 | 108.1° | 109.4° |
| C22 | C23 | H45 | 108.0° | 109.5° |
| C22 | C23 | H46 | 108.0° | 109.4° |
| C23 | C24 | C25 | 114.1° | 109.5° |
| C23 | C24 | H48 | 108.3° | 109.5° |
| C23 | C24 | H47 | 108.3° | 109.5° |
| C24 | C23 | H45 | 108.0° | 109.5° |
| C24 | C23 | H46 | 108.0° | 109.5° |
| C24 | C25 | C26 | 115.7° | 109.5° |
| C25 | C24 | H48 | 108.3° | 109.4° |
| C25 | C24 | H47 | 108.3° | 109.4° |
| C24 | C25 | H49 | 107.9° | 109.5° |
| C24 | C25 | H50 | 107.9° | 109.4° |
| C25 | C26 | O3 | 109.7° | 109.5° |
| C25 | C26 | C27 | 113.1° | 109.5° |
| C25 | C26 | H51 | 108.1° | 109.4° |
| C26 | C25 | H49 | 107.9° | 109.4° |
| C26 | C25 | H50 | 107.9° | 109.5° |
| O3 | C26 | C27 | 108.6° | 109.5° |
| O3 | C26 | H51 | 109.2° | 109.4° |
| C26 | O3 | H52 | 109.5° | 114.0° |
| C26 | C27 | C28 | 110.9° | 109.5° |
| C27 | C26 | H51 | 108.0° | 109.5° |
| C26 | C27 | H53 | 109.1° | 109.5° |
| C26 | C27 | H54 | 109.1° | 109.5° |
| C27 | C28 | C29 | 111.2° | 109.5° |
| C27 | C28 | C30 | 111.8° | 109.5° |
| C27 | C28 | H55 | 107.4° | 109.5° |
| C28 | C27 | H53 | 109.1° | 109.5° |
| C28 | C27 | H54 | 109.1° | 109.5° |
| C29 | C28 | C30 | 111.2° | 109.5° |
| C29 | C28 | H55 | 107.5° | 109.5° |
| C28 | C29 | H56 | 109.5° | 109.4° |
| C28 | C29 | H58 | 109.5° | 109.5° |
| C28 | C29 | H57 | 109.5° | 109.4° |
| C28 | C30 | C31 | 116.3° | 109.5° |
| C30 | C28 | H55 | 107.4° | 109.4° |
| C28 | C30 | H60 | 107.7° | 109.5° |
| C28 | C30 | H59 | 107.7° | 109.5° |
| C30 | C31 | C32 | 114.8° | 109.5° |
| C30 | C31 | O10 | 106.9° | 109.5° |
| C31 | C30 | H60 | 107.7° | 109.4° |
| C31 | C30 | H59 | 107.8° | 109.5° |
| C30 | C31 | H61 | 109.3° | 109.5° |
| C31 | C32 | C33 | 111.5° | 109.5° |
| C31 | C32 | O4 | 104.5° | 109.5° |
| C32 | C31 | O10 | 106.4° | 109.4° |
| C32 | C31 | H61 | 109.2° | 109.4° |
| C31 | C32 | H62 | 110.8° | 109.5° |
| C32 | C33 | C34 | 113.5° | 109.5° |
| C32 | C33 | C38 | 111.5° | 109.5° |
| C33 | C32 | O4 | 107.2° | 109.5° |
| C33 | C32 | H62 | 110.7° | 109.5° |
| C32 | C33 | H63 | 107.0° | 109.4° |
| C33 | C34 | C35 | 115.9° | 109.4° |
| C34 | C33 | C38 | 110.5° | 109.4° |
| C34 | C33 | H63 | 106.9° | 109.5° |
| C33 | C34 | H64 | 107.8° | 109.5° |
| C33 | C34 | H65 | 107.8° | 109.5° |
| C34 | C35 | C36 | 112.4° | 109.5° |
| C35 | C34 | H64 | 107.8° | 109.4° |
| C35 | C34 | H65 | 107.8° | 109.5° |
| C34 | C35 | H66 | 108.7° | 109.5° |
| C34 | C35 | H67 | 108.7° | 109.5° |
| C35 | C36 | C37 | 114.0° | 109.5° |
| C36 | C35 | H66 | 108.7° | 109.5° |
| C36 | C35 | H67 | 108.7° | 109.4° |
| C35 | C36 | H69 | 108.3° | 109.5° |
| C35 | C36 | H68 | 108.3° | 109.5° |
| C37 | C36 | H69 | 108.3° | 109.5° |
| C37 | C36 | H68 | 108.3° | 109.4° |
| C36 | C37 | H71 | 109.5° | 109.5° |
| C36 | C37 | H72 | 109.4° | 109.5° |
| C36 | C37 | H70 | 109.5° | 109.4° |
| C38 | C33 | H63 | 107.1° | 109.5° |
| C33 | C38 | H74 | 109.5° | 109.5° |
| C33 | C38 | H73 | 109.5° | 109.5° |
| C33 | C38 | H75 | 109.4° | 109.5° |
| C32 | O4 | C39 | 118.6° | 117.0° |
| O4 | C32 | H62 | 111.9° | 109.5° |
| O4 | C39 | C40 | 111.9° | 120.0° |
| O4 | C39 | O9 | 123.1° | 120.0° |
| C39 | C40 | C41 | 115.7° | 109.4° |
| C40 | C39 | O9 | 125.1° | 120.0° |
| C39 | C40 | H77 | 107.9° | 109.4° |
| C39 | C40 | H76 | 107.9° | 109.5° |
| C40 | C41 | C42 | 110.8° | 109.5° |
| C40 | C41 | C43 | 112.4° | 109.5° |
| C41 | C40 | H77 | 107.9° | 109.5° |
| C41 | C40 | H76 | 107.9° | 109.5° |
| C40 | C41 | H78 | 107.1° | 109.5° |
| C41 | C42 | O5 | 118.2° | 120.0° |
| C41 | C42 | O6 | 118.0° | 120.0° |
| C42 | C41 | C43 | 111.9° | 109.5° |
| C42 | C41 | H78 | 107.1° | 109.5° |
| O5 | C42 | O6 | 123.8° | 120.0° |
| C42 | O5 | H88 | 109.5° | 116.9° |
| C41 | C43 | C44 | 114.0° | 109.5° |
| C43 | C41 | H78 | 107.1° | 109.5° |
| C41 | C43 | H79 | 108.3° | 109.4° |
| C41 | C43 | H80 | 108.3° | 109.5° |
| C43 | C44 | O7 | 118.0° | 119.9° |
| C43 | C44 | O8 | 118.4° | 120.0° |
| C44 | C43 | H79 | 108.3° | 109.5° |
| C44 | C43 | H80 | 108.4° | 109.5° |
| O7 | C44 | O8 | 123.6° | 120.1° |
| C44 | O7 | H89 | 109.5° | 116.9° |
| C31 | O10 | C45 | 118.4° | 117.0° |
| O10 | C31 | H61 | 110.2° | 109.4° |
| O10 | C45 | C46 | 111.8° | 120.0° |
| O10 | C45 | O15 | 123.4° | 120.0° |
| C45 | C46 | C47 | 114.9° | 109.5° |
| C46 | C45 | O15 | 124.8° | 120.0° |
| C45 | C46 | H81 | 108.1° | 109.5° |
| C45 | C46 | H82 | 108.1° | 109.5° |
| C46 | C47 | C48 | 110.4° | 109.5° |
| C46 | C47 | C49 | 111.9° | 109.5° |
| C47 | C46 | H81 | 108.1° | 109.5° |
| C47 | C46 | H82 | 108.1° | 109.5° |
| C46 | C47 | H83 | 108.1° | 109.5° |
| C47 | C48 | O11 | 118.1° | 120.0° |
| C47 | C48 | O12 | 118.0° | 119.9° |
| C48 | C47 | C49 | 110.1° | 109.4° |
| C48 | C47 | H83 | 108.0° | 109.4° |
| O11 | C48 | O12 | 123.9° | 120.0° |
| C48 | O11 | H86 | 109.5° | 117.0° |
| C47 | C49 | C50 | 113.3° | 109.5° |
| C49 | C47 | H83 | 108.1° | 109.5° |
| C47 | C49 | H85 | 108.5° | 109.4° |
| C47 | C49 | H84 | 108.5° | 109.4° |
| C49 | C50 | O13 | 118.2° | 120.0° |
| C49 | C50 | O14 | 118.1° | 120.0° |
| C50 | C49 | H85 | 108.5° | 109.5° |
| C50 | C49 | H84 | 108.5° | 109.5° |
| O13 | C50 | O14 | 123.7° | 120.0° |
| C50 | O13 | H87 | 109.5° | 117.0° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H13 | C6 | H12 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.4° | 109.5° |
| H17 | C8 | H16 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| H27 | C13 | H26 | 109.5° | 109.5° |
| H31 | C15 | H30 | 109.5° | 109.5° |
| H40 | C20 | H39 | 109.5° | 109.4° |
| H44 | C22 | H43 | 109.4° | 109.5° |
| H48 | C24 | H47 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H23 | C11 | H22 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.4° | 109.4° |
| H28 | C14 | H29 | 109.5° | 109.5° |
| H34 | C18 | H35 | 109.5° | 109.5° |
| H34 | C18 | H36 | 109.4° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H45 | C23 | H46 | 109.5° | 109.5° |
| H49 | C25 | H50 | 109.5° | 109.5° |
| H53 | C27 | H54 | 109.5° | 109.4° |
| H56 | C29 | H58 | 109.5° | 109.5° |
| H56 | C29 | H57 | 109.4° | 109.5° |
| H58 | C29 | H57 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H60 | C30 | H59 | 109.4° | 109.5° |
| H64 | C34 | H65 | 109.4° | 109.5° |
| H66 | C35 | H67 | 109.5° | 109.5° |
| H69 | C36 | H68 | 109.5° | 109.4° |
| H71 | C37 | H72 | 109.5° | 109.5° |
| H71 | C37 | H70 | 109.5° | 109.4° |
| H72 | C37 | H70 | 109.5° | 109.4° |
| H74 | C38 | H73 | 109.5° | 109.4° |
| H74 | C38 | H75 | 109.5° | 109.4° |
| H73 | C38 | H75 | 109.5° | 109.5° |
| H77 | C40 | H76 | 109.5° | 109.5° |
| H79 | C43 | H80 | 109.5° | 109.5° |
| H81 | C46 | H82 | 109.5° | 109.5° |
| H85 | C49 | H84 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.1° |
| C1 | C2 | C3 | C4 | 176.9° | 180.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 117.9° | 120.1° |
| C1 | C2 | C3 | H6 | 56.2° | 60.0° |
| C1 | C2 | C3 | H7 | 62.4° | 60.0° |
| C2 | C3 | C4 | H6 | 120.7° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H9 | 57.8° | 60.0° |
| C2 | C3 | C4 | H8 | 60.8° | 60.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | H5 | H4 | 117.9° | 119.9° |
| C2 | C3 | H6 | H7 | 117.9° | 120.0° |
| C3 | C4 | C5 | H9 | 120.7° | 120.0° |
| C3 | C4 | C5 | H8 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 179.4° | 180.0° |
| C3 | C4 | H9 | H8 | 117.8° | 120.0° |
| C3 | C4 | C5 | H10 | 58.6° | 60.0° |
| C3 | C4 | C5 | H11 | 59.9° | 60.0° |
| C4 | C3 | C2 | H5 | 62.5° | 60.0° |
| C4 | C3 | C2 | H4 | 56.2° | 60.0° |
| C4 | C3 | H6 | H7 | 117.8° | 120.0° |
| C4 | C5 | C6 | H10 | 120.7° | 120.0° |
| C4 | C5 | C6 | H11 | 120.7° | 120.0° |
| C4 | C5 | C6 | C7 | 177.0° | 179.9° |
| C5 | C4 | H9 | H8 | 117.8° | 120.0° |
| C4 | C5 | H10 | H11 | 117.8° | 120.0° |
| C4 | C5 | C6 | H13 | 56.3° | 60.0° |
| C4 | C5 | C6 | H12 | 62.3° | 60.0° |
| C5 | C4 | C3 | H6 | 60.9° | 60.0° |
| C5 | C4 | C3 | H7 | 57.7° | 60.0° |
| C5 | C6 | C7 | H13 | 120.7° | 120.0° |
| C5 | C6 | C7 | H12 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 177.5° | 180.0° |
| C6 | C5 | C4 | H9 | 59.9° | 60.0° |
| C6 | C5 | C4 | H8 | 58.7° | 60.0° |
| C6 | C5 | H10 | H11 | 117.8° | 120.0° |
| C5 | C6 | H13 | H12 | 118.0° | 120.0° |
| C5 | C6 | C7 | H14 | 56.7° | 60.0° |
| C5 | C6 | C7 | H15 | 61.8° | 60.0° |
| C6 | C7 | C8 | H14 | 120.8° | 120.0° |
| C6 | C7 | C8 | H15 | 120.8° | 120.0° |
| C6 | C7 | C8 | C9 | 179.5° | 179.9° |
| C7 | C6 | C5 | H10 | 62.3° | 60.0° |
| C7 | C6 | C5 | H11 | 56.3° | 60.0° |
| C7 | C6 | H13 | H12 | 117.9° | 120.0° |
| C6 | C7 | H14 | H15 | 117.7° | 120.0° |
| C6 | C7 | C8 | H17 | 59.8° | 60.0° |
| C6 | C7 | C8 | H16 | 58.9° | 60.0° |
| C7 | C8 | C9 | H17 | 120.7° | 120.0° |
| C7 | C8 | C9 | H16 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 175.1° | 180.0° |
| C8 | C7 | C6 | H13 | 61.9° | 60.0° |
| C8 | C7 | C6 | H12 | 56.8° | 60.0° |
| C8 | C7 | H14 | H15 | 117.6° | 120.0° |
| C7 | C8 | H17 | H16 | 118.0° | 120.0° |
| C7 | C8 | C9 | H18 | 54.3° | 60.0° |
| C7 | C8 | C9 | H19 | 64.2° | 59.9° |
| C8 | C9 | C10 | H18 | 120.8° | 120.0° |
| C8 | C9 | C10 | H19 | 120.8° | 120.1° |
| C8 | C9 | C10 | C11 | 60.7° | 180.0° |
| C9 | C8 | C7 | H14 | 58.7° | 60.0° |
| C9 | C8 | C7 | H15 | 59.7° | 60.0° |
| C9 | C8 | H17 | H16 | 118.0° | 120.0° |
| C8 | C9 | C10 | H20 | 60.0° | 59.9° |
| C8 | C9 | C10 | H21 | 178.5° | 60.0° |
| C8 | C9 | H18 | H19 | 117.6° | 120.0° |
| C9 | C10 | C11 | H20 | 120.8° | 120.1° |
| C9 | C10 | C11 | H21 | 120.7° | 119.9° |
| C9 | C10 | C11 | C12 | 174.6° | 180.0° |
| C10 | C9 | C8 | H17 | 64.3° | 60.1° |
| C10 | C9 | C8 | H16 | 54.4° | 59.9° |
| C9 | C10 | H20 | H21 | 117.7° | 120.0° |
| C9 | C10 | C11 | H23 | 53.9° | 60.1° |
| C9 | C10 | C11 | H22 | 64.8° | 59.9° |
| C10 | C9 | H18 | H19 | 117.6° | 120.0° |
| C10 | C11 | C12 | H23 | 120.7° | 120.0° |
| C10 | C11 | C12 | H22 | 120.7° | 120.0° |
| C10 | C11 | C12 | C13 | 177.9° | 179.9° |
| C11 | C10 | H20 | H21 | 117.7° | 120.0° |
| C10 | C11 | H23 | H22 | 117.9° | 120.0° |
| C10 | C11 | C12 | H24 | 61.4° | 60.0° |
| C10 | C11 | C12 | H25 | 57.2° | 60.0° |
| C11 | C10 | C9 | H18 | 178.4° | 60.0° |
| C11 | C10 | C9 | H19 | 60.0° | 59.9° |
| C11 | C12 | C13 | H24 | 120.7° | 120.0° |
| C11 | C12 | C13 | H25 | 120.7° | 120.0° |
| C11 | C12 | C13 | C14 | 175.3° | 180.0° |
| C12 | C11 | C10 | H20 | 64.7° | 60.0° |
| C12 | C11 | C10 | H21 | 53.8° | 60.0° |
| C11 | C12 | C13 | H27 | 54.6° | 60.0° |
| C11 | C12 | C13 | H26 | 64.0° | 60.0° |
| C12 | C11 | H23 | H22 | 117.9° | 120.0° |
| C11 | C12 | H24 | H25 | 117.9° | 119.9° |
| C12 | C13 | C14 | H27 | 120.7° | 120.0° |
| C12 | C13 | C14 | H26 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 178.9° | 179.9° |
| C12 | C13 | H27 | H26 | 117.8° | 120.0° |
| C13 | C12 | C11 | H23 | 57.2° | 60.0° |
| C13 | C12 | C11 | H22 | 61.5° | 60.0° |
| C13 | C12 | H24 | H25 | 117.8° | 120.1° |
| C12 | C13 | C14 | H28 | 58.4° | 60.0° |
| C12 | C13 | C14 | H29 | 60.5° | 60.0° |
| C13 | C14 | C15 | H28 | 120.6° | 120.0° |
| C13 | C14 | C15 | H29 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C13 | H27 | H26 | 117.8° | 120.0° |
| C13 | C14 | C15 | H31 | 60.0° | 60.0° |
| C13 | C14 | C15 | H30 | 59.0° | 60.0° |
| C14 | C13 | C12 | H24 | 64.0° | 60.0° |
| C14 | C13 | C12 | H25 | 54.6° | 60.0° |
| C13 | C14 | H28 | H29 | 118.3° | 120.0° |
| C14 | C15 | C16 | H31 | 120.5° | 120.0° |
| C14 | C15 | C16 | H30 | 120.5° | 120.0° |
| C14 | C15 | C16 | N1 | 119.4° | 180.0° |
| C14 | C15 | C16 | O16 | 62.1° | 0.0° |
| C15 | C14 | C13 | H27 | 60.4° | 60.0° |
| C15 | C14 | C13 | H26 | 58.2° | 60.0° |
| C14 | C15 | H31 | H30 | 118.4° | 120.0° |
| C15 | C14 | H28 | H29 | 118.3° | 120.0° |
| C15 | C16 | N1 | O16 | 178.6° | 180.0° |
| C15 | C16 | N1 | C17 | 165.7° | 180.0° |
| C15 | C16 | N1 | H32 | 14.3° | 0.2° |
| C16 | C15 | H31 | H30 | 118.4° | 120.0° |
| C16 | C15 | C14 | H28 | 58.9° | 60.1° |
| C16 | C15 | C14 | H29 | 60.0° | 59.9° |
| C16 | N1 | C17 | H32 | 180.0° | 179.8° |
| C16 | N1 | C17 | C18 | 51.2° | 85.2° |
| C16 | N1 | C17 | C19 | 75.6° | 154.7° |
| N1 | C16 | C15 | H31 | 120.1° | 60.1° |
| N1 | C16 | C15 | H30 | 1.2° | 59.9° |
| C16 | N1 | C17 | H33 | 167.7° | 34.8° |
| N1 | C17 | C18 | C19 | 126.1° | 120.0° |
| N1 | C17 | C18 | H33 | 116.8° | 120.0° |
| N1 | C17 | C19 | H33 | 117.2° | 119.9° |
| N1 | C17 | C19 | O1 | 38.7° | 60.0° |
| N1 | C17 | C19 | C20 | 87.4° | 60.0° |
| C17 | N1 | C16 | O16 | 15.8° | 0.0° |
| N1 | C17 | C18 | H34 | 180.0° | 180.0° |
| N1 | C17 | C18 | H35 | 60.0° | 60.0° |
| N1 | C17 | C18 | H36 | 60.0° | 60.0° |
| N1 | C17 | C19 | H37 | 155.0° | 180.0° |
| C18 | C17 | C19 | H33 | 117.2° | 120.1° |
| C18 | C17 | C19 | O1 | 86.9° | 59.9° |
| C18 | C17 | C19 | C20 | 147.0° | 180.0° |
| C18 | C17 | N1 | H32 | 128.8° | 95.0° |
| C17 | C18 | H34 | H35 | 120.0° | 120.0° |
| C17 | C18 | H34 | H36 | 120.0° | 120.0° |
| C17 | C18 | H35 | H36 | 120.0° | 120.0° |
| C18 | C17 | C19 | H37 | 29.4° | 60.0° |
| C17 | C19 | O1 | C20 | 128.9° | 120.0° |
| C17 | C19 | O1 | H37 | 115.4° | 119.9° |
| C17 | C19 | C20 | H37 | 117.6° | 120.0° |
| C17 | C19 | C20 | C21 | 173.1° | 175.0° |
| C19 | C17 | N1 | H32 | 104.4° | 25.1° |
| C17 | C19 | C20 | H40 | 66.2° | 55.0° |
| C17 | C19 | C20 | H39 | 52.4° | 65.0° |
| C19 | C17 | C18 | H34 | 53.9° | 60.0° |
| C19 | C17 | C18 | H35 | 173.9° | 180.0° |
| C19 | C17 | C18 | H36 | 66.1° | 60.0° |
| C17 | C19 | O1 | H38 | 9.1° | 60.0° |
| O1 | C19 | C20 | H37 | 116.3° | 120.0° |
| O1 | C19 | C20 | C21 | 60.8° | 65.0° |
| O1 | C19 | C17 | H33 | 155.9° | 180.0° |
| O1 | C19 | C20 | H40 | 59.9° | 175.0° |
| O1 | C19 | C20 | H39 | 178.4° | 55.0° |
| C19 | C20 | C21 | H40 | 120.7° | 120.0° |
| C19 | C20 | C21 | H39 | 120.7° | 120.0° |
| C19 | C20 | C21 | O2 | 44.0° | 65.0° |
| C19 | C20 | C21 | C22 | 164.7° | 175.0° |
| C20 | C19 | C17 | H33 | 29.8° | 60.0° |
| C19 | C20 | H40 | H39 | 117.8° | 120.0° |
| C19 | C20 | C21 | H41 | 74.9° | 55.0° |
| C20 | C19 | O1 | H38 | 138.0° | 60.0° |
| C20 | C21 | O2 | C22 | 123.6° | 120.0° |
| C20 | C21 | O2 | H41 | 118.1° | 120.0° |
| C20 | C21 | C22 | H41 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 174.2° | 175.0° |
| C21 | C20 | H40 | H39 | 117.8° | 120.0° |
| C20 | C21 | C22 | H44 | 65.0° | 55.0° |
| C20 | C21 | C22 | H43 | 53.5° | 65.0° |
| C21 | C20 | C19 | H37 | 55.5° | 55.0° |
| C20 | C21 | O2 | H42 | 180.0° | 60.0° |
| O2 | C21 | C22 | H41 | 119.1° | 120.1° |
| O2 | C21 | C22 | C23 | 53.8° | 65.0° |
| O2 | C21 | C20 | H40 | 164.7° | 55.0° |
| O2 | C21 | C20 | H39 | 76.7° | 175.0° |
| O2 | C21 | C22 | H44 | 174.6° | 175.0° |
| O2 | C21 | C22 | H43 | 67.0° | 54.9° |
| C21 | C22 | C23 | H44 | 120.8° | 120.1° |
| C21 | C22 | C23 | H43 | 120.8° | 120.0° |
| C21 | C22 | C23 | C24 | 167.0° | 180.0° |
| C22 | C21 | C20 | H40 | 74.6° | 65.0° |
| C22 | C21 | C20 | H39 | 43.9° | 55.0° |
| C21 | C22 | H44 | H43 | 117.6° | 120.1° |
| C21 | C22 | C23 | H45 | 46.2° | 59.9° |
| C21 | C22 | C23 | H46 | 72.1° | 60.1° |
| C22 | C21 | O2 | H42 | 56.4° | 59.9° |
| C22 | C23 | C24 | H45 | 120.8° | 120.0° |
| C22 | C23 | C24 | H46 | 120.9° | 119.9° |
| C22 | C23 | C24 | C25 | 175.1° | 180.0° |
| C23 | C22 | C21 | H41 | 65.3° | 55.1° |
| C23 | C22 | H44 | H43 | 117.5° | 119.9° |
| C22 | C23 | C24 | H48 | 64.3° | 60.0° |
| C22 | C23 | C24 | H47 | 54.4° | 60.1° |
| C22 | C23 | H45 | H46 | 117.4° | 120.0° |
| C23 | C24 | C25 | H48 | 120.7° | 120.0° |
| C23 | C24 | C25 | H47 | 120.7° | 120.0° |
| C23 | C24 | C25 | C26 | 171.4° | 180.0° |
| C24 | C23 | C22 | H44 | 72.2° | 59.9° |
| C24 | C23 | C22 | H43 | 46.2° | 60.0° |
| C23 | C24 | H48 | H47 | 117.9° | 120.0° |
| C24 | C23 | H45 | H46 | 117.3° | 120.0° |
| C23 | C24 | C25 | H49 | 50.5° | 60.0° |
| C23 | C24 | C25 | H50 | 67.6° | 60.0° |
| C24 | C25 | C26 | H49 | 120.9° | 120.0° |
| C24 | C25 | C26 | H50 | 120.9° | 120.0° |
| C24 | C25 | C26 | O3 | 57.4° | 65.0° |
| C24 | C25 | C26 | C27 | 178.8° | 175.0° |
| C25 | C24 | H48 | H47 | 117.9° | 120.0° |
| C24 | C25 | C26 | H51 | 61.6° | 55.0° |
| C25 | C24 | C23 | H45 | 54.2° | 60.0° |
| C25 | C24 | C23 | H46 | 64.1° | 60.0° |
| C24 | C25 | H49 | H50 | 117.1° | 120.0° |
| C25 | C26 | O3 | C27 | 124.1° | 120.1° |
| C25 | C26 | O3 | H51 | 118.3° | 120.0° |
| C25 | C26 | C27 | H51 | 119.6° | 120.0° |
| C25 | C26 | C27 | C28 | 179.8° | 175.0° |
| C26 | C25 | C24 | H48 | 67.9° | 60.0° |
| C26 | C25 | C24 | H47 | 50.8° | 60.0° |
| C26 | C25 | H49 | H50 | 117.2° | 120.0° |
| C25 | C26 | C27 | H53 | 59.6° | 65.0° |
| C25 | C26 | C27 | H54 | 60.0° | 54.9° |
| C25 | C26 | O3 | H52 | 180.0° | 60.0° |
| O3 | C26 | C27 | H51 | 118.4° | 120.0° |
| O3 | C26 | C27 | C28 | 57.8° | 65.0° |
| O3 | C26 | C25 | H49 | 63.5° | 55.1° |
| O3 | C26 | C25 | H50 | 178.3° | 175.1° |
| O3 | C26 | C27 | H53 | 62.4° | 55.0° |
| O3 | C26 | C27 | H54 | 178.0° | 175.0° |
| C26 | C27 | C28 | H53 | 120.2° | 120.0° |
| C26 | C27 | C28 | H54 | 120.2° | 120.0° |
| C26 | C27 | C28 | C29 | 59.4° | 65.0° |
| C26 | C27 | C28 | C30 | 175.6° | 175.0° |
| C26 | C27 | C28 | H55 | 58.0° | 55.0° |
| C27 | C26 | C25 | H49 | 57.9° | 65.0° |
| C27 | C26 | C25 | H50 | 60.3° | 55.0° |
| C26 | C27 | H53 | H54 | 119.3° | 120.0° |
| C27 | C26 | O3 | H52 | 55.9° | 60.0° |
| C27 | C28 | C29 | C30 | 125.3° | 120.0° |
| C27 | C28 | C29 | H55 | 117.3° | 120.0° |
| C27 | C28 | C30 | H55 | 117.6° | 120.0° |
| C27 | C28 | C30 | C31 | 64.9° | 66.0° |
| C28 | C27 | C26 | H51 | 60.6° | 55.0° |
| C28 | C27 | H53 | H54 | 119.3° | 120.0° |
| C27 | C28 | C29 | H56 | 180.0° | 55.2° |
| C27 | C28 | C29 | H58 | 60.0° | 175.3° |
| C27 | C28 | C29 | H57 | 60.0° | 64.7° |
| C27 | C28 | C30 | H60 | 56.1° | 54.0° |
| C27 | C28 | C30 | H59 | 174.1° | 174.0° |
| C29 | C28 | C30 | H55 | 117.4° | 120.0° |
| C29 | C28 | C30 | C31 | 170.2° | 174.0° |
| C29 | C28 | C27 | H53 | 179.6° | 175.0° |
| C29 | C28 | C27 | H54 | 60.8° | 55.0° |
| C28 | C29 | H56 | H58 | 120.0° | 120.0° |
| C28 | C29 | H56 | H57 | 120.0° | 119.9° |
| C28 | C29 | H58 | H57 | 120.0° | 120.0° |
| C29 | C28 | C30 | H60 | 68.8° | 66.1° |
| C29 | C28 | C30 | H59 | 49.2° | 53.9° |
| C28 | C30 | C31 | H60 | 121.0° | 120.0° |
| C28 | C30 | C31 | H59 | 121.0° | 120.1° |
| C28 | C30 | C31 | C32 | 176.6° | 176.6° |
| C28 | C30 | C31 | O10 | 58.9° | 63.5° |
| C30 | C28 | C27 | H53 | 55.4° | 55.0° |
| C30 | C28 | C27 | H54 | 64.1° | 65.0° |
| C30 | C28 | C29 | H56 | 54.7° | 175.3° |
| C30 | C28 | C29 | H58 | 65.3° | 64.7° |
| C30 | C28 | C29 | H57 | 174.7° | 55.3° |
| C28 | C30 | H60 | H59 | 116.9° | 120.0° |
| C28 | C30 | C31 | H61 | 60.4° | 56.5° |
| C30 | C31 | C32 | O10 | 118.0° | 120.0° |
| C30 | C31 | C32 | H61 | 123.1° | 120.1° |
| C30 | C31 | C32 | C33 | 69.6° | 151.1° |
| C30 | C31 | C32 | O4 | 45.9° | 31.0° |
| C30 | C31 | O10 | H61 | 118.7° | 120.1° |
| C30 | C31 | O10 | C45 | 165.4° | 139.6° |
| C31 | C30 | C28 | H55 | 52.8° | 54.0° |
| C31 | C30 | H60 | H59 | 116.9° | 120.0° |
| C30 | C31 | C32 | H62 | 166.6° | 88.9° |
| C31 | C32 | C33 | O4 | 113.8° | 120.0° |
| C31 | C32 | C33 | H62 | 123.9° | 120.0° |
| C31 | C32 | C33 | C34 | 167.6° | 67.5° |
| C31 | C32 | C33 | C38 | 42.1° | 52.5° |
| C31 | C32 | O4 | H62 | 120.0° | 120.0° |
| C31 | C32 | O4 | C39 | 155.3° | 154.9° |
| C32 | C31 | O10 | H61 | 118.3° | 119.9° |
| C32 | C31 | O10 | C45 | 71.6° | 100.4° |
| C32 | C31 | C30 | H60 | 62.4° | 56.6° |
| C32 | C31 | C30 | H59 | 55.6° | 63.4° |
| C31 | C32 | C33 | H63 | 74.7° | 172.5° |
| C32 | C33 | C34 | C38 | 126.1° | 120.0° |
| C32 | C33 | C34 | H63 | 117.7° | 120.0° |
| C32 | C33 | C34 | C35 | 161.1° | 57.0° |
| C32 | C33 | C38 | H63 | 116.7° | 120.0° |
| C33 | C32 | O4 | H62 | 121.5° | 120.0° |
| C33 | C32 | O4 | C39 | 86.2° | 85.1° |
| C33 | C32 | C31 | O10 | 172.5° | 88.9° |
| C33 | C32 | C31 | H61 | 53.5° | 31.0° |
| C32 | C33 | C34 | H64 | 40.1° | 62.9° |
| C32 | C33 | C34 | H65 | 77.9° | 177.0° |
| C32 | C33 | C38 | H74 | 180.0° | 60.4° |
| C32 | C33 | C38 | H73 | 60.0° | 179.6° |
| C32 | C33 | C38 | H75 | 60.0° | 59.5° |
| C33 | C34 | C35 | H64 | 121.0° | 120.0° |
| C33 | C34 | C35 | H65 | 120.9° | 120.0° |
| C33 | C34 | C35 | C36 | 67.1° | 173.8° |
| C34 | C33 | C38 | H63 | 116.1° | 120.0° |
| C34 | C33 | C32 | O4 | 78.6° | 172.5° |
| C34 | C33 | C32 | H62 | 43.7° | 52.5° |
| C33 | C34 | H64 | H65 | 117.1° | 120.1° |
| C33 | C34 | C35 | H66 | 172.5° | 53.8° |
| C33 | C34 | C35 | H67 | 53.4° | 66.3° |
| C34 | C33 | C38 | H74 | 52.8° | 179.6° |
| C34 | C33 | C38 | H73 | 67.2° | 59.6° |
| C34 | C33 | C38 | H75 | 172.8° | 60.5° |
| C34 | C35 | C36 | H66 | 120.5° | 120.0° |
| C34 | C35 | C36 | H67 | 120.5° | 120.0° |
| C34 | C35 | C36 | C37 | 175.1° | 175.8° |
| C35 | C34 | C33 | C38 | 72.8° | 177.0° |
| C35 | C34 | C33 | H63 | 43.4° | 62.9° |
| C35 | C34 | H64 | H65 | 117.1° | 120.0° |
| C34 | C35 | H66 | H67 | 118.7° | 120.1° |
| C34 | C35 | C36 | H69 | 64.2° | 55.8° |
| C34 | C35 | C36 | H68 | 54.5° | 64.2° |
| C35 | C36 | C37 | H69 | 120.7° | 120.1° |
| C35 | C36 | C37 | H68 | 120.7° | 120.0° |
| C36 | C35 | C34 | H64 | 53.9° | 66.2° |
| C36 | C35 | C34 | H65 | 172.0° | 53.8° |
| C36 | C35 | H66 | H67 | 118.6° | 119.9° |
| C35 | C36 | H69 | H68 | 117.9° | 120.0° |
| C35 | C36 | C37 | H71 | 180.0° | 175.0° |
| C35 | C36 | C37 | H72 | 60.0° | 64.9° |
| C35 | C36 | C37 | H70 | 60.0° | 55.0° |
| C37 | C36 | C35 | H66 | 54.6° | 64.2° |
| C37 | C36 | C35 | H67 | 64.4° | 55.8° |
| C37 | C36 | H69 | H68 | 117.9° | 119.9° |
| C36 | C37 | H71 | H72 | 120.0° | 120.1° |
| C36 | C37 | H71 | H70 | 120.0° | 120.0° |
| C36 | C37 | H72 | H70 | 120.0° | 120.0° |
| C38 | C33 | C32 | O4 | 155.9° | 67.5° |
| C38 | C33 | C32 | H62 | 81.8° | 172.5° |
| C38 | C33 | C34 | H64 | 166.3° | 57.1° |
| C38 | C33 | C34 | H65 | 48.2° | 63.0° |
| C33 | C38 | H74 | H73 | 120.0° | 120.1° |
| C33 | C38 | H74 | H75 | 120.0° | 120.0° |
| C33 | C38 | H73 | H75 | 120.0° | 120.1° |
| C32 | O4 | C39 | C40 | 161.2° | 174.9° |
| C32 | O4 | C39 | O9 | 19.1° | 5.1° |
| O4 | C32 | C31 | O10 | 72.1° | 151.1° |
| O4 | C32 | C31 | H61 | 169.0° | 89.0° |
| O4 | C32 | C33 | H63 | 39.1° | 52.5° |
| O4 | C39 | C40 | O9 | 179.7° | 180.0° |
| O4 | C39 | C40 | C41 | 124.9° | 175.3° |
| C39 | O4 | C32 | H62 | 35.3° | 34.9° |
| O4 | C39 | C40 | H77 | 114.2° | 55.4° |
| O4 | C39 | C40 | H76 | 4.0° | 64.7° |
| C39 | C40 | C41 | H77 | 120.9° | 119.9° |
| C39 | C40 | C41 | H76 | 120.9° | 120.0° |
| C39 | C40 | C41 | C42 | 169.4° | 66.4° |
| C39 | C40 | C41 | C43 | 64.6° | 173.6° |
| C39 | C40 | H77 | H76 | 117.2° | 120.0° |
| C39 | C40 | C41 | H78 | 52.8° | 53.6° |
| C40 | C41 | C42 | C43 | 126.3° | 120.0° |
| C40 | C41 | C42 | H78 | 116.5° | 120.0° |
| C40 | C41 | C42 | O5 | 53.1° | 180.0° |
| C40 | C41 | C42 | O6 | 126.9° | 0.0° |
| C40 | C41 | C43 | H78 | 117.4° | 120.0° |
| C40 | C41 | C43 | C44 | 46.3° | 175.0° |
| C41 | C40 | C39 | O9 | 54.8° | 4.6° |
| C41 | C40 | H77 | H76 | 117.2° | 120.0° |
| C40 | C41 | C43 | H79 | 166.9° | 55.1° |
| C40 | C41 | C43 | H80 | 74.4° | 65.0° |
| C41 | C42 | O5 | O6 | 180.0° | 180.0° |
| C42 | C41 | C43 | H78 | 117.1° | 120.0° |
| C42 | C41 | C43 | C44 | 79.2° | 65.0° |
| C42 | C41 | C40 | H77 | 69.7° | 173.7° |
| C42 | C41 | C40 | H76 | 48.5° | 53.6° |
| C42 | C41 | C43 | H79 | 41.5° | 175.0° |
| C42 | C41 | C43 | H80 | 160.1° | 55.0° |
| C41 | C42 | O5 | H88 | 180.0° | 180.0° |
| O5 | C42 | C41 | C43 | 73.2° | 60.0° |
| O5 | C42 | C41 | H78 | 169.6° | 60.0° |
| O6 | C42 | C41 | C43 | 106.8° | 120.0° |
| O6 | C42 | C41 | H78 | 10.3° | 120.0° |
| O6 | C42 | O5 | H88 | 0.0° | 0.0° |
| C41 | C43 | C44 | H79 | 120.6° | 119.9° |
| C41 | C43 | C44 | H80 | 120.7° | 120.0° |
| C41 | C43 | C44 | O7 | 115.7° | 180.0° |
| C41 | C43 | C44 | O8 | 64.9° | 0.0° |
| C43 | C41 | C40 | H77 | 56.3° | 53.7° |
| C43 | C41 | C40 | H76 | 174.5° | 66.4° |
| C41 | C43 | H79 | H80 | 117.9° | 120.0° |
| C43 | C44 | O7 | O8 | 179.3° | 180.0° |
| C44 | C43 | C41 | H78 | 163.7° | 55.0° |
| C44 | C43 | H79 | H80 | 118.0° | 120.0° |
| C43 | C44 | O7 | H89 | 179.3° | 180.0° |
| O7 | C44 | C43 | H79 | 123.6° | 60.0° |
| O7 | C44 | C43 | H80 | 5.0° | 60.0° |
| O8 | C44 | C43 | H79 | 55.7° | 120.0° |
| O8 | C44 | C43 | H80 | 174.4° | 120.0° |
| O8 | C44 | O7 | H89 | 0.0° | 0.0° |
| O9 | C39 | C40 | H77 | 66.1° | 124.6° |
| O9 | C39 | C40 | H76 | 175.7° | 115.4° |
| C31 | O10 | C45 | C46 | 169.2° | 172.0° |
| C31 | O10 | C45 | O15 | 12.5° | 8.0° |
| O10 | C31 | C30 | H60 | 179.9° | 176.6° |
| O10 | C31 | C30 | H59 | 62.1° | 56.6° |
| O10 | C31 | C32 | H62 | 48.6° | 31.1° |
| O10 | C45 | C46 | O15 | 178.3° | 180.0° |
| O10 | C45 | C46 | C47 | 179.3° | 178.3° |
| C45 | O10 | C31 | H61 | 46.7° | 19.5° |
| O10 | C45 | C46 | H81 | 58.5° | 58.4° |
| O10 | C45 | C46 | H82 | 59.9° | 61.6° |
| C45 | C46 | C47 | H81 | 120.8° | 120.0° |
| C45 | C46 | C47 | H82 | 120.8° | 120.0° |
| C45 | C46 | C47 | C48 | 173.6° | 65.0° |
| C45 | C46 | C47 | C49 | 63.3° | 175.0° |
| C45 | C46 | H81 | H82 | 117.5° | 120.0° |
| C45 | C46 | C47 | H83 | 55.6° | 54.9° |
| C46 | C47 | C48 | C49 | 124.1° | 120.0° |
| C46 | C47 | C48 | H83 | 118.0° | 120.0° |
| C46 | C47 | C48 | O11 | 60.6° | 180.0° |
| C46 | C47 | C48 | O12 | 119.4° | 0.0° |
| C46 | C47 | C49 | H83 | 118.9° | 120.1° |
| C46 | C47 | C49 | C50 | 175.9° | 175.0° |
| C47 | C46 | C45 | O15 | 2.4° | 1.6° |
| C47 | C46 | H81 | H82 | 117.5° | 120.0° |
| C46 | C47 | C49 | H85 | 55.3° | 55.0° |
| C46 | C47 | C49 | H84 | 63.6° | 64.9° |
| C47 | C48 | O11 | O12 | 180.0° | 180.0° |
| C48 | C47 | C49 | H83 | 117.8° | 119.9° |
| C48 | C47 | C49 | C50 | 60.9° | 65.0° |
| C48 | C47 | C46 | H81 | 65.6° | 175.0° |
| C48 | C47 | C46 | H82 | 52.8° | 55.0° |
| C48 | C47 | C49 | H85 | 178.5° | 175.0° |
| C48 | C47 | C49 | H84 | 59.7° | 55.1° |
| C47 | C48 | O11 | H86 | 180.0° | 180.0° |
| O11 | C48 | C47 | C49 | 63.5° | 60.0° |
| O11 | C48 | C47 | H83 | 178.6° | 60.0° |
| O12 | C48 | C47 | C49 | 116.5° | 120.0° |
| O12 | C48 | C47 | H83 | 1.4° | 120.0° |
| O12 | C48 | O11 | H86 | 0.0° | 0.0° |
| C47 | C49 | C50 | H85 | 120.6° | 119.9° |
| C47 | C49 | C50 | H84 | 120.6° | 120.0° |
| C47 | C49 | C50 | O13 | 120.1° | 180.0° |
| C47 | C49 | C50 | O14 | 59.9° | 0.0° |
| C49 | C47 | C46 | H81 | 57.5° | 55.0° |
| C49 | C47 | C46 | H82 | 175.9° | 65.0° |
| C47 | C49 | H85 | H84 | 118.2° | 119.9° |
| C49 | C50 | O13 | O14 | 180.0° | 180.0° |
| C50 | C49 | C47 | H83 | 56.9° | 54.9° |
| C50 | C49 | H85 | H84 | 118.3° | 120.1° |
| C49 | C50 | O13 | H87 | 180.0° | 180.0° |
| O13 | C50 | C49 | H85 | 119.3° | 60.0° |
| O13 | C50 | C49 | H84 | 0.5° | 60.0° |
| O14 | C50 | C49 | H85 | 60.6° | 120.0° |
| O14 | C50 | C49 | H84 | 179.5° | 120.0° |
| O14 | C50 | O13 | H87 | 0.0° | 0.0° |
| O15 | C45 | C46 | H81 | 123.2° | 121.6° |
| O15 | C45 | C46 | H82 | 118.4° | 118.4° |
| O16 | C16 | N1 | H32 | 164.3° | 179.8° |
| O16 | C16 | C15 | H31 | 58.4° | 120.0° |
| O16 | C16 | C15 | H30 | 177.4° | 120.0° |
| H32 | N1 | C17 | H33 | 12.3° | 145.0° |
| H9 | C4 | C5 | H10 | 179.3° | 60.0° |
| H9 | C4 | C5 | H11 | 60.8° | 180.0° |
| H9 | C4 | C3 | H6 | 178.5° | 180.0° |
| H9 | C4 | C3 | H7 | 63.0° | 60.0° |
| H8 | C4 | C5 | H10 | 62.1° | NaN° |
| H8 | C4 | C5 | H11 | 179.4° | 60.0° |
| H8 | C4 | C3 | H6 | 59.9° | 60.0° |
| H8 | C4 | C3 | H7 | 178.4° | 180.0° |
| H10 | C5 | C6 | H13 | 177.1° | 180.0° |
| H10 | C5 | C6 | H12 | 58.4° | 60.0° |
| H11 | C5 | C6 | H13 | 64.4° | 60.0° |
| H11 | C5 | C6 | H12 | 177.0° | 180.0° |
| H13 | C6 | C7 | H14 | 177.4° | 180.0° |
| H13 | C6 | C7 | H15 | 58.9° | 60.0° |
| H12 | C6 | C7 | H14 | 64.0° | 60.0° |
| H12 | C6 | C7 | H15 | 177.5° | NaN° |
| H14 | C7 | C8 | H17 | 179.4° | 180.0° |
| H14 | C7 | C8 | H16 | 61.9° | 60.0° |
| H15 | C7 | C8 | H17 | 61.0° | 60.0° |
| H15 | C7 | C8 | H16 | 179.7° | 180.0° |
| H17 | C8 | C9 | H18 | 174.9° | 180.0° |
| H17 | C8 | C9 | H19 | 56.5° | 60.0° |
| H16 | C8 | C9 | H18 | 66.4° | 60.0° |
| H16 | C8 | C9 | H19 | 175.2° | 180.0° |
| H20 | C10 | C11 | H23 | 174.6° | 60.0° |
| H20 | C10 | C11 | H22 | 56.0° | 180.0° |
| H20 | C10 | C9 | H18 | 60.8° | 60.0° |
| H20 | C10 | C9 | H19 | 179.2° | 180.0° |
| H21 | C10 | C11 | H23 | 66.9° | 180.0° |
| H21 | C10 | C11 | H22 | 174.5° | 60.0° |
| H21 | C10 | C9 | H18 | 57.7° | NaN° |
| H21 | C10 | C9 | H19 | 60.7° | 60.1° |
| H27 | C13 | C12 | H24 | 175.3° | 60.0° |
| H27 | C13 | C12 | H25 | 66.1° | 180.0° |
| H27 | C13 | C14 | H28 | 179.1° | 180.0° |
| H27 | C13 | C14 | H29 | 60.2° | 60.0° |
| H26 | C13 | C12 | H24 | 56.8° | 180.0° |
| H26 | C13 | C12 | H25 | 175.3° | 60.0° |
| H26 | C13 | C14 | H28 | 62.3° | 60.0° |
| H26 | C13 | C14 | H29 | 178.8° | 180.0° |
| H31 | C15 | C14 | H28 | 179.4° | 180.0° |
| H31 | C15 | C14 | H29 | 60.6° | 60.0° |
| H30 | C15 | C14 | H28 | 61.6° | 60.0° |
| H30 | C15 | C14 | H29 | 179.5° | 180.0° |
| H33 | C17 | C18 | H34 | 63.2° | 60.0° |
| H33 | C17 | C18 | H35 | 56.9° | 60.0° |
| H33 | C17 | C18 | H36 | 176.9° | 180.0° |
| H33 | C17 | C19 | H37 | 87.9° | 60.0° |
| H40 | C20 | C21 | H41 | 45.8° | 175.0° |
| H40 | C20 | C19 | H37 | 176.2° | 65.0° |
| H39 | C20 | C21 | H41 | 164.3° | 65.0° |
| H39 | C20 | C19 | H37 | 65.2° | 175.0° |
| H41 | C21 | C22 | H44 | 55.5° | 65.0° |
| H41 | C21 | C22 | H43 | 173.9° | 175.0° |
| H41 | C21 | O2 | H42 | 61.8° | 180.0° |
| H44 | C22 | C23 | H45 | 167.0° | NaN° |
| H44 | C22 | C23 | H46 | 48.7° | 60.0° |
| H43 | C22 | C23 | H45 | 74.6° | 60.0° |
| H43 | C22 | C23 | H46 | 167.1° | 180.0° |
| H48 | C24 | C23 | H45 | 174.9° | 180.0° |
| H48 | C24 | C23 | H46 | 56.6° | 59.9° |
| H48 | C24 | C25 | H49 | 171.2° | 180.0° |
| H48 | C24 | C25 | H50 | 53.0° | 60.0° |
| H47 | C24 | C23 | H45 | 66.4° | 59.9° |
| H47 | C24 | C23 | H46 | 175.2° | 180.0° |
| H47 | C24 | C25 | H49 | 70.2° | 60.0° |
| H47 | C24 | C25 | H50 | 171.7° | 180.0° |
| H51 | C26 | C25 | H49 | 177.5° | 175.0° |
| H51 | C26 | C25 | H50 | 59.3° | 65.0° |
| H51 | C26 | C27 | H53 | 179.2° | 175.0° |
| H51 | C26 | C27 | H54 | 59.7° | 65.0° |
| H51 | C26 | O3 | H52 | 61.7° | 180.0° |
| H55 | C28 | C27 | H53 | 62.2° | 65.0° |
| H55 | C28 | C27 | H54 | 178.3° | 175.1° |
| H55 | C28 | C29 | H56 | 62.7° | 64.8° |
| H55 | C28 | C29 | H58 | 177.3° | 55.2° |
| H55 | C28 | C29 | H57 | 57.3° | 175.2° |
| H55 | C28 | C30 | H60 | 173.8° | 174.0° |
| H55 | C28 | C30 | H59 | 68.2° | 66.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
| H3 | C1 | C2 | H5 | 59.3° | 179.9° |
| H3 | C1 | C2 | H4 | 59.3° | 60.0° |
| H2 | C1 | C2 | H5 | 60.7° | 60.1° |
| H2 | C1 | C2 | H4 | 179.3° | 60.0° |
| H1 | C1 | C2 | H5 | 179.3° | 59.9° |
| H1 | C1 | C2 | H4 | 60.7° | 180.0° |
| H23 | C11 | C12 | H24 | 177.9° | 60.0° |
| H23 | C11 | C12 | H25 | 63.5° | 180.0° |
| H22 | C11 | C12 | H24 | 59.2° | 180.0° |
| H22 | C11 | C12 | H25 | 177.8° | 60.0° |
| H34 | C18 | H35 | H36 | 120.0° | 120.0° |
| H37 | C19 | O1 | H38 | 106.3° | 180.0° |
| H5 | C2 | C3 | H6 | 176.9° | 60.0° |
| H5 | C2 | C3 | H7 | 58.2° | 180.0° |
| H4 | C2 | C3 | H6 | 64.5° | 180.0° |
| H4 | C2 | C3 | H7 | 176.8° | 60.0° |
| H56 | C29 | H58 | H57 | 120.0° | 120.0° |
| H60 | C30 | C31 | H61 | 60.6° | 63.4° |
| H59 | C30 | C31 | H61 | 178.6° | 176.6° |
| H61 | C31 | C32 | H62 | 70.3° | 151.0° |
| H62 | C32 | C33 | H63 | 161.4° | 67.5° |
| H63 | C33 | C34 | H64 | 77.5° | 177.1° |
| H63 | C33 | C34 | H65 | 164.4° | 57.0° |
| H63 | C33 | C38 | H74 | 63.3° | 59.6° |
| H63 | C33 | C38 | H73 | 176.7° | 60.4° |
| H63 | C33 | C38 | H75 | 56.7° | 179.5° |
| H64 | C34 | C35 | H66 | 66.5° | 173.7° |
| H64 | C34 | C35 | H67 | 174.3° | 53.7° |
| H65 | C34 | C35 | H66 | 51.6° | 66.2° |
| H65 | C34 | C35 | H67 | 67.6° | 173.7° |
| H66 | C35 | C36 | H69 | 175.3° | 175.8° |
| H66 | C35 | C36 | H68 | 66.0° | 55.8° |
| H67 | C35 | C36 | H69 | 56.2° | 64.2° |
| H67 | C35 | C36 | H68 | 174.9° | 175.8° |
| H69 | C36 | C37 | H71 | 59.3° | 54.9° |
| H69 | C36 | C37 | H72 | 179.3° | 175.0° |
| H69 | C36 | C37 | H70 | 60.7° | 65.0° |
| H68 | C36 | C37 | H71 | 59.3° | 65.0° |
| H68 | C36 | C37 | H72 | 60.6° | 55.1° |
| H68 | C36 | C37 | H70 | 179.3° | 175.1° |
| H71 | C37 | H72 | H70 | 120.0° | 119.9° |
| H74 | C38 | H73 | H75 | 120.0° | 119.9° |
| H77 | C40 | C41 | H78 | 173.7° | 66.3° |
| H76 | C40 | C41 | H78 | 68.1° | 173.6° |
| H78 | C41 | C43 | H79 | 75.7° | 65.0° |
| H78 | C41 | C43 | H80 | 43.0° | 175.0° |
| H81 | C46 | C47 | H83 | 176.4° | 65.0° |
| H82 | C46 | C47 | H83 | 65.2° | 175.0° |
| H83 | C47 | C49 | H85 | 63.6° | 65.1° |
| H83 | C47 | C49 | H84 | 177.5° | 175.0° |
