EMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C15 | C16 | sing | 1.53Å | 1.61Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C21 | sing | 1.35Å | 1.34Å | |
| C46 | C45 | sing | 1.53Å | 1.54Å | |
| C21 | O1 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C45 | C44 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C41 | C40 | sing | 1.53Å | 1.56Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C40 | C7 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C44 | C39 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C35 | C43 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C39 | C38 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| O2 | C25 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| O3 | C26 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| O | C20 | doub | 1.21Å | 1.23Å | |
| C27 | N2 | sing | 1.46Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C20 | N2 | sing | 1.35Å | 1.36Å | |
| C20 | C1 | sing | 1.51Å | 1.57Å | |
| C28 | O4 | sing | 1.43Å | 1.45Å | |
| O4 | C31 | sing | 1.43Å | 1.45Å | |
| O5 | C32 | sing | 1.43Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | O9 | sing | 1.43Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | O6 | sing | 1.43Å | 1.44Å | |
| C33 | C34 | sing | 1.53Å | 1.58Å | |
| C30 | C34 | sing | 1.53Å | 1.53Å | |
| C30 | O9 | sing | 1.43Å | 1.46Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C34 | O7 | sing | 1.43Å | 1.44Å | |
| O8 | C29 | sing | 1.43Å | 1.43Å | |
| C46 | H1 | sing | 1.09Å | 1.10Å | |
| C46 | H2 | sing | 1.09Å | 1.10Å | |
| C46 | H3 | sing | 1.09Å | 1.10Å | |
| C45 | H4 | sing | 1.09Å | 1.10Å | |
| C45 | H5 | sing | 1.09Å | 1.10Å | |
| C44 | H6 | sing | 1.09Å | 1.10Å | |
| C44 | H7 | sing | 1.09Å | 1.10Å | |
| C39 | H8 | sing | 1.09Å | 1.10Å | |
| C39 | H9 | sing | 1.09Å | 1.10Å | |
| C38 | H10 | sing | 1.09Å | 1.10Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C37 | H12 | sing | 1.09Å | 1.10Å | |
| C37 | H13 | sing | 1.09Å | 1.10Å | |
| C36 | H14 | sing | 1.09Å | 1.10Å | |
| C36 | H15 | sing | 1.09Å | 1.10Å | |
| C35 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.09Å | 1.10Å | |
| C43 | H19 | sing | 1.09Å | 1.10Å | |
| C42 | H20 | sing | 1.09Å | 1.10Å | |
| C42 | H21 | sing | 1.09Å | 1.10Å | |
| C41 | H22 | sing | 1.09Å | 1.10Å | |
| C41 | H23 | sing | 1.09Å | 1.10Å | |
| C40 | H24 | sing | 1.09Å | 1.10Å | |
| C40 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C2 | H36 | sing | 1.09Å | 1.10Å | |
| C2 | H37 | sing | 1.09Å | 1.10Å | |
| C1 | H38 | sing | 1.09Å | 1.10Å | |
| C1 | H39 | sing | 1.09Å | 1.10Å | |
| N2 | H40 | sing | 0.97Å | 1.00Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| O8 | H48 | sing | 0.97Å | 0.95Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| O7 | H50 | sing | 0.97Å | 0.95Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| O6 | H52 | sing | 0.97Å | 0.95Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| O5 | H54 | sing | 0.97Å | 0.95Å | |
| C26 | H55 | sing | 1.09Å | 1.10Å | |
| O3 | H56 | sing | 0.97Å | 0.95Å | |
| C25 | H57 | sing | 1.09Å | 1.10Å | |
| O2 | H58 | sing | 0.97Å | 0.95Å | |
| C24 | H59 | sing | 1.09Å | 1.10Å | |
| C24 | H60 | sing | 1.09Å | 1.10Å | |
| C23 | H61 | sing | 1.09Å | 1.10Å | |
| C23 | H62 | sing | 1.09Å | 1.10Å | |
| C22 | H63 | sing | 1.09Å | 1.10Å | |
| C22 | H64 | sing | 1.09Å | 1.10Å | |
| N1 | H65 | sing | 0.97Å | 1.00Å | |
| C19 | H66 | sing | 1.09Å | 1.10Å | |
| C19 | H67 | sing | 1.09Å | 1.10Å | |
| C18 | H68 | sing | 1.09Å | 1.10Å | |
| C18 | H69 | sing | 1.09Å | 1.10Å | |
| C17 | H70 | sing | 1.09Å | 1.10Å | |
| C17 | H71 | sing | 1.09Å | 1.10Å | |
| C16 | H72 | sing | 1.09Å | 1.10Å | |
| C16 | H73 | sing | 1.09Å | 1.10Å | |
| C15 | H74 | sing | 1.09Å | 1.10Å | |
| C15 | H75 | sing | 1.09Å | 1.10Å | |
| C14 | H76 | sing | 1.09Å | 1.10Å | |
| C14 | H77 | sing | 1.09Å | 1.10Å | |
| C12 | H78 | sing | 1.08Å | 1.08Å | |
| C11 | H79 | sing | 1.08Å | 1.08Å | |
| C10 | H80 | sing | 1.08Å | 1.08Å | |
| C9 | H81 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 118.8° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C10 | C11 | H79 | 119.0° | 120.0° |
| C11 | C10 | H80 | 120.6° | 120.0° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C9 | C10 | H80 | 120.6° | 120.0° |
| C10 | C9 | H81 | 120.2° | 120.1° |
| C11 | C12 | C13 | 118.7° | 120.0° |
| C11 | C12 | H78 | 120.6° | 120.0° |
| C12 | C11 | H79 | 119.0° | 120.0° |
| C12 | C13 | C8 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H78 | 120.7° | 120.0° |
| C9 | C8 | C13 | 120.7° | 120.0° |
| C8 | C9 | H81 | 120.2° | 120.0° |
| C9 | C8 | H82 | 119.7° | 120.0° |
| C8 | C13 | C14 | 119.2° | 120.0° |
| C13 | C8 | H82 | 119.7° | 120.0° |
| C13 | C14 | C15 | 116.4° | 109.5° |
| C13 | C14 | H76 | 107.7° | 109.5° |
| C13 | C14 | H77 | 107.7° | 109.5° |
| C14 | C15 | C16 | 102.0° | 109.5° |
| C14 | C15 | H74 | 111.3° | 109.5° |
| C14 | C15 | H75 | 111.3° | 109.4° |
| C15 | C14 | H76 | 107.7° | 109.5° |
| C15 | C14 | H77 | 107.7° | 109.4° |
| C15 | C16 | C17 | 106.7° | 109.5° |
| C15 | C16 | H72 | 110.1° | 109.5° |
| C15 | C16 | H73 | 110.2° | 109.5° |
| C16 | C15 | H74 | 111.3° | 109.5° |
| C16 | C15 | H75 | 111.3° | 109.5° |
| C16 | C17 | C18 | 108.2° | 109.5° |
| C16 | C17 | H70 | 109.8° | 109.5° |
| C16 | C17 | H71 | 109.8° | 109.5° |
| C17 | C16 | H72 | 110.2° | 109.5° |
| C17 | C16 | H73 | 110.1° | 109.5° |
| C17 | C18 | C19 | 106.1° | 109.5° |
| C17 | C18 | H68 | 110.3° | 109.4° |
| C17 | C18 | H69 | 110.3° | 109.5° |
| C18 | C17 | H70 | 109.8° | 109.5° |
| C18 | C17 | H71 | 109.8° | 109.4° |
| C18 | C19 | N1 | 106.0° | 109.5° |
| C18 | C19 | H66 | 110.3° | 109.5° |
| C18 | C19 | H67 | 110.3° | 109.5° |
| C19 | C18 | H68 | 110.3° | 109.5° |
| C19 | C18 | H69 | 110.3° | 109.5° |
| C19 | N1 | C21 | 123.2° | 120.0° |
| C19 | N1 | H65 | 118.4° | 120.0° |
| N1 | C19 | H66 | 110.3° | 109.4° |
| N1 | C19 | H67 | 110.4° | 109.5° |
| N1 | C21 | O1 | 124.8° | 120.0° |
| N1 | C21 | C22 | 114.9° | 120.0° |
| C21 | N1 | H65 | 118.4° | 120.0° |
| C46 | C45 | C44 | 102.4° | 109.5° |
| C45 | C46 | H1 | 109.5° | 109.5° |
| C45 | C46 | H2 | 109.5° | 109.4° |
| C45 | C46 | H3 | 109.4° | 109.4° |
| C46 | C45 | H4 | 111.2° | 109.5° |
| C46 | C45 | H5 | 111.2° | 109.5° |
| O1 | C21 | C22 | 120.3° | 120.0° |
| C21 | C22 | C23 | 103.9° | 109.5° |
| C21 | C22 | H63 | 110.8° | 109.5° |
| C21 | C22 | H64 | 110.8° | 109.5° |
| C45 | C44 | C39 | 108.2° | 109.5° |
| C44 | C45 | H4 | 111.2° | 109.4° |
| C44 | C45 | H5 | 111.2° | 109.4° |
| C45 | C44 | H6 | 109.8° | 109.5° |
| C45 | C44 | H7 | 109.8° | 109.5° |
| C7 | C6 | C5 | 113.5° | 109.5° |
| C6 | C7 | C40 | 107.3° | 109.5° |
| C6 | C7 | H26 | 110.0° | 109.5° |
| C6 | C7 | H27 | 110.0° | 109.5° |
| C7 | C6 | H28 | 108.5° | 109.5° |
| C7 | C6 | H29 | 108.4° | 109.5° |
| C6 | C5 | C4 | 108.5° | 109.5° |
| C5 | C6 | H28 | 108.5° | 109.4° |
| C5 | C6 | H29 | 108.5° | 109.5° |
| C6 | C5 | H30 | 109.7° | 109.5° |
| C6 | C5 | H31 | 109.7° | 109.5° |
| C40 | C41 | C42 | 107.6° | 109.5° |
| C41 | C40 | C7 | 109.6° | 109.5° |
| C40 | C41 | H22 | 110.0° | 109.4° |
| C40 | C41 | H23 | 109.9° | 109.4° |
| C41 | C40 | H24 | 109.5° | 109.5° |
| C41 | C40 | H25 | 109.4° | 109.5° |
| C41 | C42 | C43 | 111.0° | 109.5° |
| C41 | C42 | H20 | 109.1° | 109.4° |
| C41 | C42 | H21 | 109.1° | 109.4° |
| C42 | C41 | H22 | 109.9° | 109.5° |
| C42 | C41 | H23 | 109.9° | 109.5° |
| C7 | C40 | H24 | 109.4° | 109.4° |
| C7 | C40 | H25 | 109.4° | 109.5° |
| C40 | C7 | H26 | 110.0° | 109.5° |
| C40 | C7 | H27 | 110.0° | 109.5° |
| C22 | C23 | C24 | 106.7° | 109.5° |
| C22 | C23 | H61 | 110.2° | 109.4° |
| C22 | C23 | H62 | 110.2° | 109.5° |
| C23 | C22 | H63 | 110.9° | 109.5° |
| C23 | C22 | H64 | 110.9° | 109.5° |
| C5 | C4 | C3 | 112.5° | 109.5° |
| C4 | C5 | H30 | 109.7° | 109.5° |
| C4 | C5 | H31 | 109.7° | 109.5° |
| C5 | C4 | H32 | 108.7° | 109.5° |
| C5 | C4 | H33 | 108.7° | 109.4° |
| C23 | C24 | C25 | 110.5° | 109.5° |
| C23 | C24 | H59 | 109.2° | 109.4° |
| C23 | C24 | H60 | 109.2° | 109.5° |
| C24 | C23 | H61 | 110.2° | 109.5° |
| C24 | C23 | H62 | 110.2° | 109.5° |
| C44 | C39 | C38 | 104.8° | 109.5° |
| C39 | C44 | H6 | 109.8° | 109.5° |
| C39 | C44 | H7 | 109.8° | 109.5° |
| C44 | C39 | H8 | 110.6° | 109.5° |
| C44 | C39 | H9 | 110.6° | 109.5° |
| C42 | C43 | C35 | 109.8° | 109.5° |
| C42 | C43 | H18 | 109.4° | 109.5° |
| C42 | C43 | H19 | 109.4° | 109.5° |
| C43 | C42 | H20 | 109.1° | 109.5° |
| C43 | C42 | H21 | 109.1° | 109.5° |
| C43 | C35 | C36 | 105.4° | 109.5° |
| C43 | C35 | H16 | 110.5° | 109.5° |
| C43 | C35 | H17 | 110.5° | 109.4° |
| C35 | C43 | H18 | 109.4° | 109.5° |
| C35 | C43 | H19 | 109.4° | 109.4° |
| C35 | C36 | C37 | 107.1° | 109.5° |
| C35 | C36 | H14 | 110.1° | 109.5° |
| C35 | C36 | H15 | 110.0° | 109.5° |
| C36 | C35 | H16 | 110.5° | 109.5° |
| C36 | C35 | H17 | 110.5° | 109.4° |
| C39 | C38 | C37 | 109.3° | 109.5° |
| C38 | C39 | H8 | 110.6° | 109.4° |
| C38 | C39 | H9 | 110.6° | 109.4° |
| C39 | C38 | H10 | 109.5° | 109.5° |
| C39 | C38 | H11 | 109.5° | 109.5° |
| C24 | C25 | O2 | 113.4° | 109.5° |
| C24 | C25 | C26 | 111.3° | 109.5° |
| C24 | C25 | H57 | 107.3° | 109.5° |
| C25 | C24 | H59 | 109.2° | 109.5° |
| C25 | C24 | H60 | 109.2° | 109.5° |
| C4 | C3 | C2 | 103.1° | 109.5° |
| C3 | C4 | H32 | 108.7° | 109.5° |
| C3 | C4 | H33 | 108.7° | 109.5° |
| C4 | C3 | H34 | 111.0° | 109.5° |
| C4 | C3 | H35 | 111.0° | 109.5° |
| C38 | C37 | C36 | 108.8° | 109.5° |
| C37 | C38 | H10 | 109.5° | 109.5° |
| C37 | C38 | H11 | 109.5° | 109.5° |
| C38 | C37 | H12 | 109.6° | 109.5° |
| C38 | C37 | H13 | 109.6° | 109.5° |
| C36 | C37 | H12 | 109.6° | 109.4° |
| C36 | C37 | H13 | 109.6° | 109.5° |
| C37 | C36 | H14 | 110.1° | 109.5° |
| C37 | C36 | H15 | 110.1° | 109.4° |
| O2 | C25 | C26 | 109.0° | 109.4° |
| O2 | C25 | H57 | 108.4° | 109.5° |
| C25 | O2 | H58 | 109.5° | 114.0° |
| C3 | C2 | C1 | 110.9° | 109.5° |
| C2 | C3 | H34 | 111.0° | 109.5° |
| C2 | C3 | H35 | 111.0° | 109.5° |
| C3 | C2 | H36 | 109.1° | 109.4° |
| C3 | C2 | H37 | 109.1° | 109.4° |
| C25 | C26 | O3 | 109.6° | 109.5° |
| C25 | C26 | C27 | 113.3° | 109.5° |
| C25 | C26 | H55 | 107.6° | 109.5° |
| C26 | C25 | H57 | 107.2° | 109.5° |
| O3 | C26 | C27 | 109.9° | 109.5° |
| O3 | C26 | H55 | 108.9° | 109.5° |
| C26 | O3 | H56 | 109.5° | 114.0° |
| C2 | C1 | C20 | 112.0° | 109.5° |
| C1 | C2 | H36 | 109.1° | 109.5° |
| C1 | C2 | H37 | 109.1° | 109.5° |
| C2 | C1 | H38 | 108.9° | 109.5° |
| C2 | C1 | H39 | 108.8° | 109.5° |
| C26 | C27 | N2 | 108.8° | 109.5° |
| C26 | C27 | C28 | 112.1° | 109.5° |
| C26 | C27 | H41 | 108.3° | 109.5° |
| C27 | C26 | H55 | 107.3° | 109.5° |
| O | C20 | N2 | 122.4° | 120.0° |
| O | C20 | C1 | 121.5° | 120.0° |
| N2 | C27 | C28 | 109.8° | 109.5° |
| C27 | N2 | C20 | 123.9° | 120.0° |
| C27 | N2 | H40 | 118.0° | 120.0° |
| N2 | C27 | H41 | 109.1° | 109.4° |
| C27 | C28 | O4 | 106.5° | 109.5° |
| C28 | C27 | H41 | 108.8° | 109.5° |
| C27 | C28 | H42 | 110.2° | 109.4° |
| C27 | C28 | H43 | 110.2° | 109.5° |
| N2 | C20 | C1 | 116.0° | 120.0° |
| C20 | N2 | H40 | 118.1° | 120.0° |
| C20 | C1 | H38 | 108.8° | 109.4° |
| C20 | C1 | H39 | 108.9° | 109.4° |
| C28 | O4 | C31 | 123.4° | 114.0° |
| O4 | C28 | H42 | 110.2° | 109.5° |
| O4 | C28 | H43 | 110.2° | 109.5° |
| O4 | C31 | C32 | 108.8° | 109.5° |
| O4 | C31 | O9 | 115.5° | 109.5° |
| O4 | C31 | H44 | 108.1° | 109.5° |
| O5 | C32 | C31 | 109.7° | 109.5° |
| O5 | C32 | C33 | 107.0° | 109.5° |
| O5 | C32 | H53 | 110.1° | 109.5° |
| C32 | O5 | H54 | 109.5° | 114.0° |
| C32 | C31 | O9 | 108.8° | 109.4° |
| C31 | C32 | C33 | 112.1° | 109.2° |
| C32 | C31 | H44 | 107.0° | 109.5° |
| C31 | C32 | H53 | 108.9° | 109.5° |
| C31 | O9 | C30 | 116.7° | 114.1° |
| O9 | C31 | H44 | 108.3° | 109.5° |
| C32 | C33 | O6 | 108.5° | 109.6° |
| C32 | C33 | C34 | 116.4° | 109.0° |
| C32 | C33 | H51 | 107.1° | 109.6° |
| C33 | C32 | H53 | 108.9° | 109.5° |
| O6 | C33 | C34 | 109.4° | 109.5° |
| O6 | C33 | H51 | 108.4° | 109.5° |
| C33 | O6 | H52 | 109.5° | 114.0° |
| C33 | C34 | C30 | 113.0° | 109.2° |
| C33 | C34 | O7 | 111.9° | 109.5° |
| C33 | C34 | H49 | 106.1° | 109.6° |
| C34 | C33 | H51 | 106.7° | 109.5° |
| C34 | C30 | O9 | 112.9° | 109.4° |
| C34 | C30 | C29 | 112.8° | 109.5° |
| C30 | C34 | O7 | 111.2° | 109.5° |
| C34 | C30 | H45 | 109.4° | 109.5° |
| C30 | C34 | H49 | 106.6° | 109.6° |
| O9 | C30 | C29 | 101.5° | 109.4° |
| O9 | C30 | H45 | 110.4° | 109.5° |
| C30 | C29 | O8 | 102.2° | 109.5° |
| C29 | C30 | H45 | 109.7° | 109.5° |
| C30 | C29 | H46 | 111.2° | 109.4° |
| C30 | C29 | H47 | 111.3° | 109.4° |
| O7 | C34 | H49 | 107.7° | 109.5° |
| C34 | O7 | H50 | 109.5° | 114.0° |
| O8 | C29 | H46 | 111.2° | 109.5° |
| O8 | C29 | H47 | 111.2° | 109.5° |
| C29 | O8 | H48 | 109.5° | 114.0° |
| H1 | C46 | H2 | 109.5° | 109.5° |
| H1 | C46 | H3 | 109.5° | 109.5° |
| H2 | C46 | H3 | 109.5° | 109.4° |
| H4 | C45 | H5 | 109.5° | 109.5° |
| H6 | C44 | H7 | 109.5° | 109.5° |
| H8 | C39 | H9 | 109.5° | 109.5° |
| H10 | C38 | H11 | 109.4° | 109.5° |
| H12 | C37 | H13 | 109.5° | 109.5° |
| H14 | C36 | H15 | 109.5° | 109.5° |
| H16 | C35 | H17 | 109.5° | 109.5° |
| H18 | C43 | H19 | 109.5° | 109.4° |
| H20 | C42 | H21 | 109.5° | 109.5° |
| H22 | C41 | H23 | 109.5° | 109.4° |
| H24 | C40 | H25 | 109.5° | 109.5° |
| H26 | C7 | H27 | 109.5° | 109.5° |
| H28 | C6 | H29 | 109.5° | 109.5° |
| H30 | C5 | H31 | 109.5° | 109.5° |
| H32 | C4 | H33 | 109.5° | 109.5° |
| H34 | C3 | H35 | 109.5° | 109.5° |
| H36 | C2 | H37 | 109.5° | 109.5° |
| H38 | C1 | H39 | 109.5° | 109.4° |
| H42 | C28 | H43 | 109.5° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| H59 | C24 | H60 | 109.5° | 109.4° |
| H61 | C23 | H62 | 109.5° | 109.5° |
| H63 | C22 | H64 | 109.5° | 109.4° |
| H66 | C19 | H67 | 109.5° | 109.5° |
| H68 | C18 | H69 | 109.5° | 109.4° |
| H70 | C17 | H71 | 109.5° | 109.5° |
| H72 | C16 | H73 | 109.5° | 109.4° |
| H74 | C15 | H75 | 109.4° | 109.5° |
| H76 | C14 | H77 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H80 | 180.0° | 179.9° |
| C10 | C11 | C12 | H79 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H78 | 179.9° | 179.9° |
| C11 | C10 | C9 | H81 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | H81 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.5° | 0.0° |
| C9 | C10 | C11 | H79 | 179.7° | 180.0° |
| C10 | C9 | C8 | H82 | 179.5° | 179.7° |
| C11 | C12 | C13 | H78 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 179.0° | 179.8° |
| C12 | C11 | C10 | H80 | 179.7° | 180.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.0° |
| C12 | C13 | C8 | C14 | 178.3° | 179.7° |
| C12 | C13 | C14 | C15 | 87.1° | 89.7° |
| C12 | C13 | C14 | H76 | 33.9° | 150.2° |
| C12 | C13 | C14 | H77 | 151.9° | 30.3° |
| C13 | C12 | C11 | H79 | 180.0° | 180.0° |
| C12 | C13 | C8 | H82 | 179.1° | 179.7° |
| C9 | C8 | C13 | H82 | 180.0° | 179.8° |
| C9 | C8 | C13 | C14 | 179.2° | 179.8° |
| C8 | C9 | C10 | H80 | 179.9° | 180.0° |
| C8 | C13 | C14 | C15 | 91.2° | 90.0° |
| C8 | C13 | C14 | H76 | 147.8° | 30.1° |
| C8 | C13 | C14 | H77 | 29.8° | 150.0° |
| C8 | C13 | C12 | H78 | 179.4° | 179.9° |
| C13 | C8 | C9 | H81 | 179.5° | 180.0° |
| C13 | C14 | C15 | H76 | 121.0° | 120.1° |
| C13 | C14 | C15 | H77 | 121.0° | 120.0° |
| C13 | C14 | C15 | C16 | 161.2° | 180.0° |
| C13 | C14 | C15 | H74 | 80.0° | 60.0° |
| C13 | C14 | C15 | H75 | 42.4° | 60.0° |
| C13 | C14 | H76 | H77 | 116.8° | 120.0° |
| C14 | C13 | C12 | H78 | 1.0° | 0.2° |
| C14 | C13 | C8 | H82 | 0.8° | 0.0° |
| C14 | C15 | C16 | H74 | 118.8° | 120.1° |
| C14 | C15 | C16 | H75 | 118.8° | 120.0° |
| C14 | C15 | C16 | C17 | 130.3° | 180.0° |
| C14 | C15 | C16 | H72 | 110.1° | 59.9° |
| C14 | C15 | C16 | H73 | 10.8° | 60.0° |
| C14 | C15 | H74 | H75 | 123.5° | 120.0° |
| C15 | C14 | H76 | H77 | 116.9° | 120.0° |
| C15 | C16 | C17 | H72 | 119.6° | 120.0° |
| C15 | C16 | C17 | H73 | 119.6° | 120.0° |
| C15 | C16 | C17 | C18 | 109.9° | 180.0° |
| C15 | C16 | C17 | H70 | 130.3° | 60.0° |
| C15 | C16 | C17 | H71 | 9.9° | 60.1° |
| C15 | C16 | H72 | H73 | 121.3° | 120.0° |
| C16 | C15 | H74 | H75 | 123.5° | 120.0° |
| C16 | C15 | C14 | H76 | 40.2° | 59.9° |
| C16 | C15 | C14 | H77 | 77.9° | 60.0° |
| C16 | C17 | C18 | H70 | 119.8° | 120.0° |
| C16 | C17 | C18 | H71 | 119.8° | 120.0° |
| C16 | C17 | C18 | C19 | 94.1° | 180.0° |
| C16 | C17 | C18 | H68 | 25.3° | 60.0° |
| C16 | C17 | C18 | H69 | 146.4° | 59.9° |
| C16 | C17 | H70 | H71 | 120.6° | 120.0° |
| C17 | C16 | H72 | H73 | 121.3° | 120.0° |
| C17 | C16 | C15 | H74 | 11.5° | 60.0° |
| C17 | C16 | C15 | H75 | 110.9° | 60.0° |
| C17 | C18 | C19 | H68 | 119.5° | 120.0° |
| C17 | C18 | C19 | H69 | 119.5° | 120.0° |
| C17 | C18 | C19 | N1 | 80.7° | 180.0° |
| C17 | C18 | C19 | H66 | 38.8° | 60.0° |
| C17 | C18 | C19 | H67 | 159.8° | 60.0° |
| C17 | C18 | H68 | H69 | 121.6° | 120.0° |
| C18 | C17 | H70 | H71 | 120.6° | 120.0° |
| C18 | C17 | C16 | H72 | 9.7° | 60.0° |
| C18 | C17 | C16 | H73 | 130.5° | 60.0° |
| C18 | C19 | N1 | H66 | 119.4° | 120.0° |
| C18 | C19 | N1 | H67 | 119.5° | 120.0° |
| C18 | C19 | N1 | C21 | 75.6° | 180.0° |
| C18 | C19 | N1 | H65 | 104.5° | 0.1° |
| C18 | C19 | H66 | H67 | 121.6° | 120.0° |
| C19 | C18 | H68 | H69 | 121.5° | 120.1° |
| C19 | C18 | C17 | H70 | 146.1° | 60.0° |
| C19 | C18 | C17 | H71 | 25.7° | 60.0° |
| C19 | N1 | C21 | H65 | 180.0° | 180.0° |
| C19 | N1 | C21 | O1 | 1.0° | 0.0° |
| C19 | N1 | C21 | C22 | 179.7° | 180.0° |
| N1 | C19 | H66 | H67 | 121.6° | 120.0° |
| N1 | C19 | C18 | H68 | 159.9° | 60.0° |
| N1 | C19 | C18 | H69 | 38.8° | 60.0° |
| N1 | C21 | O1 | C22 | 178.6° | 180.0° |
| N1 | C21 | C22 | C23 | 96.9° | 180.0° |
| N1 | C21 | C22 | H63 | 144.0° | 60.0° |
| N1 | C21 | C22 | H64 | 22.2° | 60.0° |
| C21 | N1 | C19 | H66 | 165.0° | 60.0° |
| C21 | N1 | C19 | H67 | 43.9° | 60.0° |
| C46 | C45 | C44 | H4 | 118.9° | 120.0° |
| C46 | C45 | C44 | H5 | 118.9° | 120.0° |
| C46 | C45 | C44 | C39 | 171.5° | 180.0° |
| C45 | C46 | H1 | H2 | 120.0° | 120.0° |
| C45 | C46 | H1 | H3 | 120.0° | 120.0° |
| C45 | C46 | H2 | H3 | 120.0° | 119.9° |
| C46 | C45 | H4 | H5 | 123.3° | 120.0° |
| C46 | C45 | C44 | H6 | 68.7° | 60.0° |
| C46 | C45 | C44 | H7 | 51.7° | 60.0° |
| O1 | C21 | C22 | C23 | 84.4° | 0.0° |
| O1 | C21 | C22 | H63 | 34.7° | 120.0° |
| O1 | C21 | C22 | H64 | 156.5° | 120.0° |
| O1 | C21 | N1 | H65 | 179.0° | 180.0° |
| C21 | C22 | C23 | H63 | 119.1° | 120.0° |
| C21 | C22 | C23 | H64 | 119.1° | 120.0° |
| C21 | C22 | C23 | C24 | 116.5° | 180.0° |
| C21 | C22 | C23 | H61 | 123.9° | 59.9° |
| C21 | C22 | C23 | H62 | 3.1° | 60.0° |
| C21 | C22 | H63 | H64 | 122.6° | 120.0° |
| C22 | C21 | N1 | H65 | 0.3° | 0.0° |
| C45 | C44 | C39 | H6 | 119.8° | 120.0° |
| C45 | C44 | C39 | H7 | 119.8° | 120.0° |
| C45 | C44 | C39 | C38 | 176.4° | 180.0° |
| C44 | C45 | C46 | H1 | 180.0° | 180.0° |
| C44 | C45 | C46 | H2 | 60.0° | 60.0° |
| C44 | C45 | C46 | H3 | 60.0° | 60.0° |
| C44 | C45 | H4 | H5 | 123.3° | 120.0° |
| C45 | C44 | H6 | H7 | 120.6° | 120.0° |
| C45 | C44 | C39 | H8 | 64.4° | 60.0° |
| C45 | C44 | C39 | H9 | 57.1° | 60.0° |
| C7 | C6 | C5 | H28 | 120.6° | 120.0° |
| C7 | C6 | C5 | H29 | 120.6° | 120.0° |
| C6 | C7 | C40 | C41 | 167.6° | NaN° |
| C6 | C7 | C40 | H26 | 119.7° | 120.0° |
| C6 | C7 | C40 | H27 | 119.7° | 120.0° |
| C7 | C6 | C5 | C4 | 64.7° | 180.0° |
| C6 | C7 | C40 | H24 | 72.4° | 60.0° |
| C6 | C7 | C40 | H25 | 47.6° | 60.0° |
| C6 | C7 | H26 | H27 | 121.0° | 120.0° |
| C7 | C6 | H28 | H29 | 118.1° | 120.0° |
| C7 | C6 | C5 | H30 | 175.5° | 60.0° |
| C7 | C6 | C5 | H31 | 55.2° | 60.0° |
| C5 | C6 | C7 | C40 | 173.0° | 180.0° |
| C6 | C5 | C4 | H30 | 119.9° | 120.0° |
| C6 | C5 | C4 | H31 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 139.4° | NaN° |
| C5 | C6 | C7 | H26 | 53.3° | 60.0° |
| C5 | C6 | C7 | H27 | 67.4° | 60.0° |
| C5 | C6 | H28 | H29 | 118.2° | 120.0° |
| C6 | C5 | H30 | H31 | 120.5° | 120.0° |
| C6 | C5 | C4 | H32 | 100.2° | 60.0° |
| C6 | C5 | C4 | H33 | 18.9° | 60.0° |
| C40 | C41 | C42 | H22 | 119.7° | 120.0° |
| C40 | C41 | C42 | H23 | 119.7° | 120.0° |
| C41 | C40 | C7 | H24 | 120.0° | 120.0° |
| C41 | C40 | C7 | H25 | 120.0° | 120.0° |
| C40 | C41 | C42 | C43 | 121.6° | 180.0° |
| C40 | C41 | C42 | H20 | 118.1° | 60.0° |
| C40 | C41 | C42 | H21 | 1.4° | 60.0° |
| C40 | C41 | H22 | H23 | 120.9° | 119.9° |
| C41 | C40 | H24 | H25 | 120.0° | 120.0° |
| C41 | C40 | C7 | H26 | 72.7° | 60.0° |
| C41 | C40 | C7 | H27 | 48.0° | 60.0° |
| C42 | C41 | C40 | C7 | 152.3° | 180.0° |
| C41 | C42 | C43 | H20 | 120.2° | 120.0° |
| C41 | C42 | C43 | H21 | 120.2° | 120.0° |
| C41 | C42 | C43 | C35 | 88.5° | 180.0° |
| C41 | C42 | C43 | H18 | 151.4° | 60.0° |
| C41 | C42 | C43 | H19 | 31.5° | 60.0° |
| C41 | C42 | H20 | H21 | 119.3° | 120.0° |
| C42 | C41 | H22 | H23 | 120.8° | 120.0° |
| C42 | C41 | C40 | H24 | 32.3° | 60.0° |
| C42 | C41 | C40 | H25 | 87.7° | 60.0° |
| C7 | C40 | C41 | H22 | 32.6° | 60.0° |
| C7 | C40 | C41 | H23 | 88.0° | 60.0° |
| C7 | C40 | H24 | H25 | 119.9° | 120.0° |
| C40 | C7 | H26 | H27 | 121.0° | 120.0° |
| C40 | C7 | C6 | H28 | 52.4° | 60.0° |
| C40 | C7 | C6 | H29 | 66.4° | 60.0° |
| C22 | C23 | C24 | H61 | 119.6° | 120.0° |
| C22 | C23 | C24 | H62 | 119.6° | 120.0° |
| C22 | C23 | C24 | C25 | 56.4° | 180.0° |
| C22 | C23 | C24 | H59 | 176.5° | 60.0° |
| C22 | C23 | C24 | H60 | 63.8° | 59.9° |
| C22 | C23 | H61 | H62 | 121.3° | 119.9° |
| C23 | C22 | H63 | H64 | 122.6° | 120.0° |
| C5 | C4 | C3 | H32 | 120.5° | 120.0° |
| C5 | C4 | C3 | H33 | 120.4° | 120.0° |
| C5 | C4 | C3 | C2 | 172.1° | 180.0° |
| C4 | C5 | C6 | H28 | 55.9° | 60.0° |
| C4 | C5 | C6 | H29 | 174.7° | 60.0° |
| C4 | C5 | H30 | H31 | 120.4° | 120.0° |
| C5 | C4 | H32 | H33 | 118.6° | 120.0° |
| C5 | C4 | C3 | H34 | 69.0° | 60.0° |
| C5 | C4 | C3 | H35 | 53.1° | 60.0° |
| C23 | C24 | C25 | H59 | 120.1° | 120.0° |
| C23 | C24 | C25 | H60 | 120.1° | 120.0° |
| C23 | C24 | C25 | O2 | 21.7° | 65.0° |
| C23 | C24 | C25 | C26 | 145.0° | 175.0° |
| C23 | C24 | C25 | H57 | 98.0° | 55.0° |
| C23 | C24 | H59 | H60 | 119.5° | 120.0° |
| C24 | C23 | H61 | H62 | 121.3° | 120.0° |
| C24 | C23 | C22 | H63 | 2.6° | 60.0° |
| C24 | C23 | C22 | H64 | 124.4° | 60.0° |
| C44 | C39 | C38 | H8 | 119.2° | 120.0° |
| C44 | C39 | C38 | H9 | 119.2° | 120.0° |
| C44 | C39 | C38 | C37 | 101.3° | 180.0° |
| C39 | C44 | C45 | H4 | 52.6° | 60.0° |
| C39 | C44 | C45 | H5 | 69.7° | 60.0° |
| C39 | C44 | H6 | H7 | 120.6° | 120.0° |
| C44 | C39 | H8 | H9 | 122.2° | 120.0° |
| C44 | C39 | C38 | H10 | 18.7° | 60.0° |
| C44 | C39 | C38 | H11 | 138.7° | 60.0° |
| C42 | C43 | C35 | H18 | 120.1° | 120.1° |
| C42 | C43 | C35 | H19 | 120.0° | 120.0° |
| C42 | C43 | C35 | C36 | 177.5° | 180.0° |
| C42 | C43 | C35 | H16 | 58.1° | 60.0° |
| C42 | C43 | C35 | H17 | 63.2° | 60.0° |
| C42 | C43 | H18 | H19 | 119.8° | 120.1° |
| C43 | C42 | H20 | H21 | 119.3° | 120.1° |
| C43 | C42 | C41 | H22 | 1.9° | 60.0° |
| C43 | C42 | C41 | H23 | 118.6° | 60.0° |
| C43 | C35 | C36 | H16 | 119.4° | 120.1° |
| C43 | C35 | C36 | H17 | 119.4° | 119.9° |
| C43 | C35 | C36 | C37 | 166.8° | 180.0° |
| C43 | C35 | C36 | H14 | 73.5° | 60.0° |
| C43 | C35 | C36 | H15 | 47.2° | 60.1° |
| C43 | C35 | H16 | H17 | 121.9° | 120.0° |
| C35 | C43 | H18 | H19 | 119.9° | 119.9° |
| C35 | C43 | C42 | H20 | 31.7° | 60.0° |
| C35 | C43 | C42 | H21 | 151.2° | 60.1° |
| C35 | C36 | C37 | C38 | 106.4° | 180.0° |
| C35 | C36 | C37 | H14 | 119.7° | 120.0° |
| C35 | C36 | C37 | H15 | 119.6° | 120.0° |
| C35 | C36 | C37 | H12 | 133.7° | 60.0° |
| C35 | C36 | C37 | H13 | 13.4° | 60.0° |
| C35 | C36 | H14 | H15 | 121.1° | 120.0° |
| C36 | C35 | H16 | H17 | 121.9° | 120.0° |
| C36 | C35 | C43 | H18 | 62.5° | 59.9° |
| C36 | C35 | C43 | H19 | 57.4° | 60.0° |
| C39 | C38 | C37 | H10 | 120.0° | 120.0° |
| C39 | C38 | C37 | H11 | 120.0° | 120.0° |
| C39 | C38 | C37 | C36 | 148.8° | 180.0° |
| C38 | C39 | C44 | H6 | 56.6° | 60.0° |
| C38 | C39 | C44 | H7 | 63.8° | 60.0° |
| C38 | C39 | H8 | H9 | 122.2° | 120.0° |
| C39 | C38 | H10 | H11 | 120.1° | 120.0° |
| C39 | C38 | C37 | H12 | 91.3° | 60.0° |
| C39 | C38 | C37 | H13 | 28.9° | 60.0° |
| C24 | C25 | O2 | C26 | 124.6° | 120.0° |
| C24 | C25 | O2 | H57 | 119.0° | 120.0° |
| C24 | C25 | C26 | H57 | 117.0° | 120.0° |
| C24 | C25 | C26 | O3 | 82.3° | 60.0° |
| C24 | C25 | C26 | C27 | 40.9° | 180.0° |
| C24 | C25 | C26 | H55 | 159.4° | 60.0° |
| C24 | C25 | O2 | H58 | 180.0° | 60.0° |
| C25 | C24 | H59 | H60 | 119.6° | 120.1° |
| C25 | C24 | C23 | H61 | 63.2° | 60.0° |
| C25 | C24 | C23 | H62 | 175.9° | 60.0° |
| C4 | C3 | C2 | H34 | 119.0° | 120.0° |
| C4 | C3 | C2 | H35 | 119.0° | 120.0° |
| C4 | C3 | C2 | C1 | 173.0° | 180.0° |
| C3 | C4 | C5 | H30 | 19.5° | 60.0° |
| C3 | C4 | C5 | H31 | 100.8° | 60.0° |
| C3 | C4 | H32 | H33 | 118.6° | 120.0° |
| C4 | C3 | H34 | H35 | 123.0° | 120.0° |
| C4 | C3 | C2 | H36 | 66.8° | 60.0° |
| C4 | C3 | C2 | H37 | 52.7° | 60.0° |
| C38 | C37 | C36 | H12 | 119.9° | 120.0° |
| C38 | C37 | C36 | H13 | 119.9° | 120.0° |
| C37 | C38 | C39 | H8 | 139.4° | 60.0° |
| C37 | C38 | C39 | H9 | 17.9° | 60.0° |
| C37 | C38 | H10 | H11 | 120.1° | 120.0° |
| C38 | C37 | H12 | H13 | 120.3° | 120.0° |
| C38 | C37 | C36 | H14 | 133.9° | 60.0° |
| C38 | C37 | C36 | H15 | 13.2° | 60.0° |
| C36 | C37 | C38 | H10 | 28.8° | 60.0° |
| C36 | C37 | C38 | H11 | 91.2° | 60.0° |
| C36 | C37 | H12 | H13 | 120.3° | 120.0° |
| C37 | C36 | H14 | H15 | 121.1° | 119.9° |
| C37 | C36 | C35 | H16 | 47.4° | 60.0° |
| C37 | C36 | C35 | H17 | 73.8° | 60.0° |
| O2 | C25 | C26 | H57 | 117.2° | 120.0° |
| O2 | C25 | C26 | O3 | 43.5° | 180.0° |
| O2 | C25 | C26 | C27 | 166.7° | 60.0° |
| O2 | C25 | C26 | H55 | 74.8° | 60.0° |
| O2 | C25 | C24 | H59 | 98.5° | 175.0° |
| O2 | C25 | C24 | H60 | 141.8° | 55.0° |
| C3 | C2 | C1 | H36 | 120.2° | 120.0° |
| C3 | C2 | C1 | H37 | 120.2° | 120.0° |
| C3 | C2 | C1 | C20 | 84.5° | 180.0° |
| C2 | C3 | C4 | H32 | 51.6° | 60.0° |
| C2 | C3 | C4 | H33 | 67.5° | 60.0° |
| C2 | C3 | H34 | H35 | 122.9° | 120.0° |
| C3 | C2 | H36 | H37 | 119.3° | 119.9° |
| C3 | C2 | C1 | H38 | 155.1° | 60.0° |
| C3 | C2 | C1 | H39 | 35.9° | 60.0° |
| C25 | C26 | O3 | C27 | 125.2° | 120.0° |
| C25 | C26 | O3 | H55 | 117.5° | 120.0° |
| C25 | C26 | C27 | H55 | 118.6° | 120.0° |
| C25 | C26 | C27 | N2 | 50.5° | 65.5° |
| C25 | C26 | C27 | C28 | 172.2° | 174.5° |
| C25 | C26 | C27 | H41 | 67.9° | 54.5° |
| C25 | C26 | O3 | H56 | 180.0° | 65.0° |
| C26 | C25 | O2 | H58 | 55.4° | 60.0° |
| C26 | C25 | C24 | H59 | 24.9° | 55.0° |
| C26 | C25 | C24 | H60 | 94.9° | 65.0° |
| O3 | C26 | C27 | H55 | 118.3° | 120.0° |
| O3 | C26 | C27 | N2 | 173.6° | 174.5° |
| O3 | C26 | C27 | C28 | 64.8° | 54.5° |
| O3 | C26 | C27 | H41 | 55.2° | 65.6° |
| O3 | C26 | C25 | H57 | 160.7° | 60.0° |
| C2 | C1 | C20 | O | 32.1° | 0.0° |
| C2 | C1 | C20 | N2 | 150.7° | 180.0° |
| C2 | C1 | C20 | H38 | 120.4° | 120.1° |
| C2 | C1 | C20 | H39 | 120.4° | 120.0° |
| C1 | C2 | C3 | H34 | 54.0° | 60.0° |
| C1 | C2 | C3 | H35 | 68.1° | 60.0° |
| C1 | C2 | H36 | H37 | 119.4° | 120.1° |
| C2 | C1 | H38 | H39 | 118.9° | 120.0° |
| C26 | C27 | N2 | C28 | 123.0° | 120.0° |
| C26 | C27 | N2 | H41 | 117.9° | 120.0° |
| C26 | C27 | C28 | H41 | 119.6° | 120.0° |
| C26 | C27 | N2 | C20 | 151.8° | 155.0° |
| C26 | C27 | C28 | O4 | 1.1° | 55.5° |
| C26 | C27 | N2 | H40 | 28.1° | 25.0° |
| C26 | C27 | C28 | H42 | 118.4° | 64.5° |
| C26 | C27 | C28 | H43 | 120.7° | 175.6° |
| C27 | C26 | O3 | H56 | 54.9° | 55.0° |
| C27 | C26 | C25 | H57 | 76.1° | 60.0° |
| O | C20 | N2 | C27 | 2.3° | 0.0° |
| O | C20 | N2 | C1 | 177.3° | 180.0° |
| O | C20 | C1 | H38 | 88.3° | 120.1° |
| O | C20 | C1 | H39 | 152.4° | 120.0° |
| O | C20 | N2 | H40 | 177.7° | 180.0° |
| N2 | C27 | C28 | H41 | 119.3° | 120.0° |
| C27 | N2 | C20 | H40 | 180.0° | 180.0° |
| C27 | N2 | C20 | C1 | 179.6° | 180.0° |
| N2 | C27 | C28 | O4 | 119.9° | 64.5° |
| N2 | C27 | C28 | H42 | 120.6° | 175.6° |
| N2 | C27 | C28 | H43 | 0.4° | 55.6° |
| N2 | C27 | C26 | H55 | 68.1° | 54.5° |
| C28 | C27 | N2 | C20 | 85.2° | 85.0° |
| C27 | C28 | O4 | H42 | 119.5° | 120.0° |
| C27 | C28 | O4 | H43 | 119.5° | 120.0° |
| C27 | C28 | O4 | C31 | 158.2° | 180.0° |
| C28 | C27 | N2 | H40 | 94.8° | 95.0° |
| C27 | C28 | H42 | H43 | 121.4° | 120.0° |
| C28 | C27 | C26 | H55 | 53.5° | 65.5° |
| N2 | C20 | C1 | H38 | 88.9° | 59.9° |
| N2 | C20 | C1 | H39 | 30.3° | 60.0° |
| C20 | N2 | C27 | H41 | 33.9° | 35.0° |
| C20 | C1 | C2 | H36 | 35.7° | 60.0° |
| C20 | C1 | C2 | H37 | 155.3° | 60.0° |
| C20 | C1 | H38 | H39 | 118.9° | 119.9° |
| C1 | C20 | N2 | H40 | 0.4° | 0.0° |
| C28 | O4 | C31 | C32 | 157.9° | 170.0° |
| C28 | O4 | C31 | O9 | 35.2° | 70.1° |
| O4 | C28 | C27 | H41 | 120.8° | 175.5° |
| O4 | C28 | H42 | H43 | 121.4° | 120.0° |
| C28 | O4 | C31 | H44 | 86.3° | 50.0° |
| O4 | C31 | C32 | O5 | 45.0° | 57.6° |
| O4 | C31 | C32 | O9 | 126.6° | 120.0° |
| O4 | C31 | C32 | H44 | 116.6° | 120.0° |
| O4 | C31 | O9 | H44 | 121.4° | 120.1° |
| O4 | C31 | C32 | C33 | 73.8° | 62.4° |
| O4 | C31 | O9 | C30 | 59.2° | 58.8° |
| C31 | O4 | C28 | H42 | 82.3° | 60.0° |
| C31 | O4 | C28 | H43 | 38.6° | 60.0° |
| O4 | C31 | C32 | H53 | 165.6° | 177.7° |
| O5 | C32 | C31 | C33 | 118.8° | 119.9° |
| O5 | C32 | C31 | H53 | 120.6° | 120.2° |
| O5 | C32 | C31 | O9 | 171.7° | 177.6° |
| O5 | C32 | C33 | H53 | 119.0° | 120.1° |
| O5 | C32 | C33 | O6 | 75.3° | 63.2° |
| O5 | C32 | C33 | C34 | 160.8° | 176.9° |
| O5 | C32 | C31 | H44 | 71.5° | 62.5° |
| O5 | C32 | C33 | H51 | 41.5° | 57.0° |
| C32 | C31 | O9 | H44 | 116.0° | 119.9° |
| C31 | C32 | C33 | H53 | 120.6° | 119.9° |
| C31 | C32 | C33 | O6 | 164.3° | 176.8° |
| C31 | C32 | C33 | C34 | 40.4° | 56.9° |
| C32 | C31 | O9 | C30 | 63.4° | 61.2° |
| C31 | C32 | C33 | H51 | 78.8° | 62.9° |
| C31 | C32 | O5 | H54 | 180.0° | 60.0° |
| O9 | C31 | C32 | C33 | 52.9° | 57.6° |
| C31 | O9 | C30 | C34 | 56.6° | 61.2° |
| C31 | O9 | C30 | C29 | 177.6° | 178.8° |
| C31 | O9 | C30 | H45 | 66.2° | 58.8° |
| O9 | C31 | C32 | H53 | 67.8° | 62.3° |
| C32 | C33 | O6 | C34 | 128.0° | 119.6° |
| C32 | C33 | O6 | H51 | 116.0° | 120.3° |
| C32 | C33 | C34 | H51 | 119.5° | 119.9° |
| C32 | C33 | C34 | C30 | 32.8° | 56.9° |
| C32 | C33 | C34 | O7 | 93.6° | 63.0° |
| C33 | C32 | C31 | H44 | 169.7° | 177.6° |
| C32 | C33 | C34 | H49 | 149.3° | 176.9° |
| C32 | C33 | O6 | H52 | 180.0° | 60.5° |
| C33 | C32 | O5 | H54 | 58.1° | 179.7° |
| O6 | C33 | C34 | H51 | 117.0° | 120.2° |
| O6 | C33 | C34 | C30 | 156.3° | 176.8° |
| O6 | C33 | C34 | O7 | 29.8° | 56.9° |
| O6 | C33 | C34 | H49 | 87.3° | 63.2° |
| O6 | C33 | C32 | H53 | 43.7° | 56.9° |
| C33 | C34 | C30 | O7 | 126.8° | 119.9° |
| C33 | C34 | C30 | H49 | 116.1° | 120.0° |
| C33 | C34 | C30 | O9 | 37.9° | 57.6° |
| C33 | C34 | C30 | C29 | 152.2° | 177.6° |
| C33 | C34 | O7 | H49 | 116.2° | 120.2° |
| C33 | C34 | C30 | H45 | 85.5° | 62.4° |
| C33 | C34 | O7 | H50 | 180.0° | 60.3° |
| C34 | C33 | O6 | H52 | 52.0° | 180.0° |
| C34 | C33 | C32 | H53 | 80.2° | 63.0° |
| C34 | C30 | O9 | C29 | 121.0° | 120.0° |
| C34 | C30 | O9 | H45 | 122.8° | 120.0° |
| C34 | C30 | C29 | H45 | 122.1° | 120.0° |
| C30 | C34 | O7 | H49 | 116.5° | 120.2° |
| C34 | C30 | C29 | O8 | 150.1° | 175.0° |
| C34 | C30 | C29 | H46 | 31.3° | 55.0° |
| C34 | C30 | C29 | H47 | 91.1° | 65.0° |
| C30 | C34 | O7 | H50 | 52.6° | 180.0° |
| C30 | C34 | C33 | H51 | 86.7° | 63.0° |
| O9 | C30 | C29 | H45 | 116.8° | 120.0° |
| O9 | C30 | C34 | O7 | 88.9° | 62.3° |
| O9 | C30 | C29 | O8 | 88.8° | 65.1° |
| C30 | O9 | C31 | H44 | 179.4° | 178.9° |
| O9 | C30 | C29 | H46 | 152.4° | 174.9° |
| O9 | C30 | C29 | H47 | 30.0° | 54.9° |
| O9 | C30 | C34 | H49 | 154.0° | 177.6° |
| C29 | C30 | C34 | O7 | 25.5° | 57.7° |
| C30 | C29 | O8 | H46 | 118.8° | 120.0° |
| C30 | C29 | O8 | H47 | 118.8° | 120.0° |
| C30 | C29 | H46 | H47 | 123.4° | 119.9° |
| C30 | C29 | O8 | H48 | 180.0° | 180.0° |
| C29 | C30 | C34 | H49 | 91.7° | 62.5° |
| O7 | C34 | C30 | H45 | 147.8° | 177.7° |
| O7 | C34 | C33 | H51 | 146.9° | 177.1° |
| O8 | C29 | C30 | H45 | 28.0° | 55.0° |
| O8 | C29 | H46 | H47 | 123.4° | 120.1° |
| H1 | C46 | H2 | H3 | 120.0° | 120.0° |
| H1 | C46 | C45 | H4 | 61.2° | 60.1° |
| H1 | C46 | C45 | H5 | 61.1° | 60.0° |
| H2 | C46 | C45 | H4 | 58.9° | 60.0° |
| H2 | C46 | C45 | H5 | 178.8° | 179.9° |
| H3 | C46 | C45 | H4 | 178.8° | 179.9° |
| H3 | C46 | C45 | H5 | 58.9° | 60.0° |
| H4 | C45 | C44 | H6 | 172.4° | 180.0° |
| H4 | C45 | C44 | H7 | 67.2° | 60.0° |
| H5 | C45 | C44 | H6 | 50.1° | 60.0° |
| H5 | C45 | C44 | H7 | 170.6° | 180.0° |
| H6 | C44 | C39 | H8 | 175.8° | 180.0° |
| H6 | C44 | C39 | H9 | 62.7° | 60.0° |
| H7 | C44 | C39 | H8 | 55.4° | 60.0° |
| H7 | C44 | C39 | H9 | 176.9° | 180.0° |
| H8 | C39 | C38 | H10 | 100.6° | 180.0° |
| H8 | C39 | C38 | H11 | 19.4° | 60.0° |
| H9 | C39 | C38 | H10 | 137.9° | 60.0° |
| H9 | C39 | C38 | H11 | 102.1° | 180.0° |
| H10 | C38 | C37 | H12 | 148.7° | 180.0° |
| H10 | C38 | C37 | H13 | 91.1° | 60.0° |
| H11 | C38 | C37 | H12 | 28.7° | 60.0° |
| H11 | C38 | C37 | H13 | 148.9° | 180.0° |
| H12 | C37 | C36 | H14 | 14.0° | 180.0° |
| H12 | C37 | C36 | H15 | 106.7° | 60.0° |
| H13 | C37 | C36 | H14 | 106.2° | 60.0° |
| H13 | C37 | C36 | H15 | 133.0° | 180.0° |
| H14 | C36 | C35 | H16 | 167.1° | 180.0° |
| H14 | C36 | C35 | H17 | 45.8° | 60.0° |
| H15 | C36 | C35 | H16 | 72.2° | 60.0° |
| H15 | C36 | C35 | H17 | 166.6° | 180.0° |
| H16 | C35 | C43 | H18 | 178.1° | 179.9° |
| H16 | C35 | C43 | H19 | 61.9° | 60.0° |
| H17 | C35 | C43 | H18 | 56.9° | 60.1° |
| H17 | C35 | C43 | H19 | 176.8° | 180.0° |
| H18 | C43 | C42 | H20 | 88.3° | 180.0° |
| H18 | C43 | C42 | H21 | 31.2° | 60.0° |
| H19 | C43 | C42 | H20 | 151.7° | 59.9° |
| H19 | C43 | C42 | H21 | 88.7° | 180.0° |
| H20 | C42 | C41 | H22 | 122.2° | 180.0° |
| H20 | C42 | C41 | H23 | 1.6° | 60.0° |
| H21 | C42 | C41 | H22 | 118.3° | 60.0° |
| H21 | C42 | C41 | H23 | 121.1° | 180.0° |
| H22 | C41 | C40 | H24 | 87.4° | 179.9° |
| H22 | C41 | C40 | H25 | 152.6° | 60.0° |
| H23 | C41 | C40 | H24 | 152.0° | 60.0° |
| H23 | C41 | C40 | H25 | 32.0° | 180.0° |
| H24 | C40 | C7 | H26 | 47.3° | 180.0° |
| H24 | C40 | C7 | H27 | 168.0° | 60.0° |
| H25 | C40 | C7 | H26 | 167.3° | 60.0° |
| H25 | C40 | C7 | H27 | 72.1° | 180.0° |
| H26 | C7 | C6 | H28 | 67.3° | 180.0° |
| H26 | C7 | C6 | H29 | 173.9° | 60.0° |
| H27 | C7 | C6 | H28 | 172.0° | 60.0° |
| H27 | C7 | C6 | H29 | 53.2° | 180.0° |
| H28 | C6 | C5 | H30 | 63.9° | 180.0° |
| H28 | C6 | C5 | H31 | 175.8° | 60.0° |
| H29 | C6 | C5 | H30 | 54.9° | 60.0° |
| H29 | C6 | C5 | H31 | 65.4° | 180.0° |
| H30 | C5 | C4 | H32 | 140.0° | 180.0° |
| H30 | C5 | C4 | H33 | 100.9° | 60.0° |
| H31 | C5 | C4 | H32 | 19.7° | 60.0° |
| H31 | C5 | C4 | H33 | 138.8° | 180.0° |
| H32 | C4 | C3 | H34 | 170.5° | 180.0° |
| H32 | C4 | C3 | H35 | 67.4° | 60.0° |
| H33 | C4 | C3 | H34 | 51.5° | 60.0° |
| H33 | C4 | C3 | H35 | 173.5° | 180.0° |
| H34 | C3 | C2 | H36 | 174.2° | 180.0° |
| H34 | C3 | C2 | H37 | 66.2° | 60.0° |
| H35 | C3 | C2 | H36 | 52.2° | 60.0° |
| H35 | C3 | C2 | H37 | 171.7° | 180.0° |
| H36 | C2 | C1 | H38 | 84.7° | 180.0° |
| H36 | C2 | C1 | H39 | 156.1° | 60.0° |
| H37 | C2 | C1 | H38 | 34.9° | 60.0° |
| H37 | C2 | C1 | H39 | 84.4° | 180.0° |
| H40 | N2 | C27 | H41 | 146.0° | 145.0° |
| H41 | C27 | C28 | H42 | 1.2° | 55.5° |
| H41 | C27 | C28 | H43 | 119.7° | 64.4° |
| H41 | C27 | C26 | H55 | 173.5° | 174.5° |
| H44 | C31 | C32 | H53 | 49.0° | 57.7° |
| H45 | C30 | C29 | H46 | 90.8° | 65.1° |
| H45 | C30 | C29 | H47 | 146.8° | 175.0° |
| H45 | C30 | C34 | H49 | 30.6° | 57.6° |
| H46 | C29 | O8 | H48 | 61.2° | 60.0° |
| H47 | C29 | O8 | H48 | 61.2° | 60.0° |
| H49 | C34 | O7 | H50 | 63.8° | 59.8° |
| H49 | C34 | C33 | H51 | 29.7° | 57.0° |
| H51 | C33 | O6 | H52 | 63.9° | 59.8° |
| H51 | C33 | C32 | H53 | 160.6° | 177.2° |
| H53 | C32 | O5 | H54 | 60.2° | 60.2° |
| H55 | C26 | O3 | H56 | 62.5° | 175.1° |
| H55 | C26 | C25 | H57 | 42.4° | 180.0° |
| H57 | C25 | O2 | H58 | 61.0° | 180.0° |
| H57 | C25 | C24 | H59 | 141.8° | 65.0° |
| H57 | C25 | C24 | H60 | 22.1° | 175.0° |
| H59 | C24 | C23 | H61 | 56.9° | 180.0° |
| H59 | C24 | C23 | H62 | 64.0° | 60.0° |
| H60 | C24 | C23 | H61 | 176.6° | 60.0° |
| H60 | C24 | C23 | H62 | 55.7° | 179.9° |
| H61 | C23 | C22 | H63 | 117.0° | 180.0° |
| H61 | C23 | C22 | H64 | 4.8° | 60.1° |
| H62 | C23 | C22 | H63 | 122.1° | 60.1° |
| H62 | C23 | C22 | H64 | 116.0° | NaN° |
| H65 | N1 | C19 | H66 | 15.0° | 120.1° |
| H65 | N1 | C19 | H67 | 136.1° | 120.0° |
| H66 | C19 | C18 | H68 | 80.7° | 180.0° |
| H66 | C19 | C18 | H69 | 158.3° | 60.0° |
| H67 | C19 | C18 | H68 | 40.4° | 60.0° |
| H67 | C19 | C18 | H69 | 80.7° | 180.0° |
| H68 | C18 | C17 | H70 | 94.5° | 180.0° |
| H68 | C18 | C17 | H71 | 145.1° | 60.0° |
| H69 | C18 | C17 | H70 | 26.6° | 60.0° |
| H69 | C18 | C17 | H71 | 93.8° | 179.9° |
| H70 | C17 | C16 | H72 | 110.1° | 180.0° |
| H70 | C17 | C16 | H73 | 10.8° | 60.0° |
| H71 | C17 | C16 | H72 | 129.5° | 60.0° |
| H71 | C17 | C16 | H73 | 109.6° | 179.9° |
| H72 | C16 | C15 | H74 | 131.1° | 180.0° |
| H72 | C16 | C15 | H75 | 8.7° | 60.0° |
| H73 | C16 | C15 | H74 | 108.1° | 60.0° |
| H73 | C16 | C15 | H75 | 129.6° | 180.0° |
| H74 | C15 | C14 | H76 | 159.0° | 180.0° |
| H74 | C15 | C14 | H77 | 40.9° | 60.0° |
| H75 | C15 | C14 | H76 | 78.6° | 60.0° |
| H75 | C15 | C14 | H77 | 163.3° | 180.0° |
| H78 | C12 | C11 | H79 | 0.0° | 0.0° |
| H79 | C11 | C10 | H80 | 0.4° | 0.0° |
| H80 | C10 | C9 | H81 | 0.1° | 0.0° |
| H81 | C9 | C8 | H82 | 0.6° | 0.2° |
