A1JU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.40Å | 1.40Å | |
| C24 | C26 | sing | 1.55Å | 1.54Å | |
| C24 | C23 | sing | 1.55Å | 1.53Å | |
| C26 | C18 | sing | 1.54Å | 1.55Å | |
| C44 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| C44 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.36Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.48Å | 1.50Å | |
| C47 | C46 | trip | 1.17Å | 1.18Å | |
| C18 | C19 | sing | 1.54Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | N22 | sing | 1.48Å | 1.54Å | |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C46 | C45 | sing | 1.43Å | 1.44Å | |
| C45 | C48 | doub | 1.41Å | 1.44Å | Aromatic |
| C42 | C41 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| O16 | C15 | sing | 1.35Å | 1.34Å | |
| N22 | C21 | sing | 1.48Å | 1.50Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| F30 | C29 | sing | 1.35Å | 1.35Å | |
| N27 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N27 | C28 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.55Å | 1.51Å | |
| C48 | C41 | sing | 1.41Å | 1.43Å | Aromatic |
| C48 | C36 | sing | 1.41Å | 1.44Å | Aromatic |
| C41 | C40 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.55Å | 1.55Å | |
| C29 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C35 | sing | 1.42Å | 1.42Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C36 | C31 | sing | 1.48Å | 1.50Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.54Å | 1.53Å | |
| C5 | N12 | sing | 1.49Å | 1.51Å | |
| C40 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | C35 | sing | 1.42Å | 1.45Å | Aromatic |
| C13 | N8 | sing | 1.38Å | 1.37Å | |
| C35 | C34 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N12 | sing | 1.49Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C32 | C34 | sing | 1.36Å | 1.37Å | Aromatic |
| C32 | F33 | sing | 1.35Å | 1.35Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| C37 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C38 | O39 | sing | 1.36Å | 1.37Å | |
| C1 | H55 | sing | 1.09Å | 1.10Å | |
| C1 | H56 | sing | 1.09Å | 1.10Å | |
| C1 | H54 | sing | 1.09Å | 1.10Å | |
| C3 | H49 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H59 | sing | 1.09Å | 1.10Å | |
| C6 | H60 | sing | 1.09Å | 1.10Å | |
| C7 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | H62 | sing | 1.09Å | 1.10Å | |
| C11 | H68 | sing | 1.09Å | 1.10Å | |
| C11 | H66 | sing | 1.09Å | 1.10Å | |
| C11 | H67 | sing | 1.09Å | 1.10Å | |
| C19 | H72 | sing | 1.09Å | 1.10Å | |
| C19 | H71 | sing | 1.09Å | 1.10Å | |
| C21 | H76 | sing | 1.09Å | 1.10Å | |
| C21 | H75 | sing | 1.09Å | 1.10Å | |
| C23 | H78 | sing | 1.09Å | 1.10Å | |
| C23 | H77 | sing | 1.09Å | 1.10Å | |
| C24 | H53 | sing | 1.09Å | 1.10Å | |
| C26 | H80 | sing | 1.09Å | 1.10Å | |
| C26 | H79 | sing | 1.09Å | 1.10Å | |
| C37 | H82 | sing | 1.08Å | 1.08Å | |
| C40 | H84 | sing | 1.08Å | 1.08Å | |
| C42 | H85 | sing | 1.08Å | 1.08Å | |
| C43 | H86 | sing | 1.08Å | 1.08Å | |
| C4 | H58 | sing | 1.09Å | 1.10Å | |
| C4 | H57 | sing | 1.09Å | 1.10Å | |
| C9 | H65 | sing | 1.09Å | 1.10Å | |
| C9 | H64 | sing | 1.09Å | 1.10Å | |
| N12 | H50 | sing | 1.01Å | 1.00Å | |
| C17 | H70 | sing | 1.09Å | 1.10Å | |
| C17 | H69 | sing | 1.09Å | 1.10Å | |
| C20 | H73 | sing | 1.09Å | 1.10Å | |
| C20 | H74 | sing | 1.09Å | 1.10Å | |
| C34 | H81 | sing | 1.08Å | 1.08Å | |
| O39 | H83 | sing | 0.97Å | 0.95Å | |
| C44 | H87 | sing | 1.08Å | 1.08Å | |
| C47 | H88 | sing | 1.05Å | 1.06Å | |
| N22 | H1 | sing | 1.01Å | 1.00Å | |
| N12 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | C26 | 109.1° | 111.0° |
| F25 | C24 | C23 | 108.7° | 111.0° |
| F25 | C24 | H53 | 112.7° | 110.9° |
| C26 | C24 | C23 | 104.7° | 101.7° |
| C24 | C26 | C18 | 104.3° | 103.1° |
| C26 | C24 | H53 | 110.6° | 111.0° |
| C24 | C26 | H80 | 110.7° | 110.7° |
| C24 | C26 | H79 | 110.8° | 110.7° |
| C24 | C23 | N22 | 103.0° | 104.9° |
| C24 | C23 | H78 | 111.1° | 110.4° |
| C24 | C23 | H77 | 111.1° | 110.5° |
| C23 | C24 | H53 | 110.7° | 111.0° |
| C26 | C18 | C19 | 111.6° | 109.0° |
| C26 | C18 | C17 | 118.4° | 110.8° |
| C26 | C18 | N22 | 105.3° | 107.2° |
| C18 | C26 | H80 | 110.8° | 110.7° |
| C18 | C26 | H79 | 110.7° | 110.7° |
| C43 | C44 | C45 | 121.3° | 120.6° |
| C44 | C43 | C42 | 120.1° | 121.1° |
| C44 | C43 | H86 | 119.9° | 119.4° |
| C43 | C44 | H87 | 119.4° | 119.7° |
| C44 | C45 | C46 | 118.6° | 120.3° |
| C44 | C45 | C48 | 120.3° | 119.3° |
| C45 | C44 | H87 | 119.3° | 119.7° |
| C43 | C42 | C41 | 121.3° | 120.1° |
| C43 | C42 | H85 | 119.3° | 119.9° |
| C42 | C43 | H86 | 120.0° | 119.5° |
| C23 | N22 | C18 | 108.3° | 108.4° |
| C23 | N22 | C21 | 118.7° | 109.0° |
| N22 | C23 | H78 | 111.1° | 110.4° |
| N22 | C23 | H77 | 111.1° | 110.4° |
| C23 | N22 | H1 | 106.7° | 110.3° |
| C47 | C46 | C45 | 179.2° | 180.0° |
| C46 | C47 | H88 | 180.0° | 179.9° |
| C19 | C18 | C17 | 108.5° | 110.9° |
| C19 | C18 | N22 | 103.1° | 107.3° |
| C18 | C19 | C20 | 104.6° | 103.1° |
| C18 | C19 | H72 | 110.7° | 110.7° |
| C18 | C19 | H71 | 110.7° | 110.8° |
| C17 | C18 | N22 | 108.7° | 111.6° |
| C18 | C17 | O16 | 107.1° | 109.5° |
| C18 | C17 | H70 | 110.0° | 109.5° |
| C18 | C17 | H69 | 110.0° | 109.5° |
| C18 | N22 | C21 | 109.4° | 108.3° |
| C18 | N22 | H1 | 106.3° | 110.3° |
| C19 | C20 | C21 | 104.2° | 101.6° |
| C20 | C19 | H72 | 110.7° | 110.6° |
| C20 | C19 | H71 | 110.7° | 110.7° |
| C19 | C20 | H73 | 110.8° | 111.0° |
| C19 | C20 | H74 | 110.7° | 111.0° |
| C46 | C45 | C48 | 121.1° | 120.4° |
| C45 | C48 | C41 | 117.5° | 119.3° |
| C45 | C48 | C36 | 124.5° | 121.1° |
| C42 | C41 | C48 | 119.5° | 119.5° |
| C42 | C41 | C40 | 120.8° | 120.9° |
| C41 | C42 | H85 | 119.4° | 120.0° |
| C1 | O2 | C3 | 113.7° | 114.0° |
| O2 | C1 | H55 | 109.5° | 109.5° |
| O2 | C1 | H56 | 109.5° | 109.5° |
| O2 | C1 | H54 | 109.5° | 109.4° |
| C17 | O16 | C15 | 119.1° | 117.0° |
| O16 | C17 | H70 | 110.0° | 109.5° |
| O16 | C17 | H69 | 110.1° | 109.5° |
| O16 | C15 | N27 | 114.1° | 118.6° |
| O16 | C15 | N14 | 118.0° | 118.6° |
| N22 | C21 | C20 | 104.2° | 104.7° |
| N22 | C21 | H76 | 110.8° | 110.4° |
| N22 | C21 | H75 | 110.8° | 110.5° |
| C21 | N22 | H1 | 106.7° | 110.4° |
| O2 | C3 | C4 | 111.7° | 110.5° |
| O2 | C3 | C10 | 110.3° | 110.4° |
| O2 | C3 | H49 | 111.0° | 110.4° |
| C3 | C4 | C5 | 106.6° | 104.7° |
| C4 | C3 | C10 | 105.0° | 104.7° |
| C4 | C3 | H49 | 109.4° | 110.4° |
| C3 | C4 | H58 | 110.2° | 110.4° |
| C3 | C4 | H57 | 110.2° | 110.4° |
| C4 | C5 | C6 | 109.6° | 113.0° |
| C4 | C5 | C7 | 111.7° | 107.6° |
| C4 | C5 | N12 | 101.1° | 104.0° |
| C5 | C4 | H58 | 110.2° | 110.4° |
| C5 | C4 | H57 | 110.2° | 110.4° |
| F30 | C29 | C28 | 118.0° | 120.3° |
| F30 | C29 | C31 | 120.4° | 120.3° |
| C15 | N27 | C28 | 115.7° | 120.4° |
| N27 | C15 | N14 | 127.9° | 122.8° |
| N27 | C28 | C29 | 119.0° | 121.7° |
| N27 | C28 | C35 | 121.7° | 118.8° |
| C15 | N14 | C13 | 118.6° | 121.5° |
| C20 | C21 | H76 | 110.8° | 110.4° |
| C20 | C21 | H75 | 110.8° | 110.4° |
| C21 | C20 | H73 | 110.8° | 111.0° |
| C21 | C20 | H74 | 110.8° | 111.0° |
| C41 | C48 | C36 | 118.0° | 119.6° |
| C48 | C41 | C40 | 119.7° | 119.6° |
| C48 | C36 | C31 | 126.2° | 120.3° |
| C48 | C36 | C37 | 119.5° | 119.5° |
| C41 | C40 | C38 | 121.2° | 119.9° |
| C41 | C40 | H84 | 119.4° | 120.0° |
| C3 | C10 | N12 | 101.9° | 104.0° |
| C3 | C10 | C11 | 123.0° | 112.4° |
| C3 | C10 | C9 | 108.4° | 107.6° |
| C10 | C3 | H49 | 109.2° | 110.4° |
| C28 | C29 | C31 | 121.5° | 119.4° |
| C29 | C28 | C35 | 119.3° | 119.5° |
| C29 | C31 | C36 | 114.4° | 119.8° |
| C29 | C31 | C32 | 118.5° | 120.5° |
| C28 | C35 | C13 | 117.2° | 118.2° |
| C28 | C35 | C34 | 118.2° | 120.0° |
| N14 | C13 | C35 | 118.9° | 118.3° |
| N14 | C13 | N8 | 117.6° | 120.8° |
| C6 | C5 | C7 | 113.1° | 112.3° |
| C6 | C5 | N12 | 117.0° | 112.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H59 | 109.4° | 109.5° |
| C5 | C6 | H60 | 109.5° | 109.5° |
| C31 | C36 | C37 | 114.3° | 120.3° |
| C36 | C31 | C32 | 127.2° | 119.7° |
| C36 | C37 | C38 | 121.8° | 120.6° |
| C36 | C37 | H82 | 119.1° | 119.7° |
| C7 | C5 | N12 | 103.7° | 107.0° |
| C5 | C7 | N8 | 113.4° | 109.0° |
| C5 | C7 | H63 | 108.5° | 109.5° |
| C5 | C7 | H62 | 108.5° | 109.6° |
| C5 | N12 | C10 | 104.1° | 103.0° |
| C5 | N12 | H50 | 110.8° | 110.7° |
| C5 | N12 | H2 | 110.8° | 110.7° |
| C40 | C38 | C37 | 119.9° | 120.8° |
| C40 | C38 | O39 | 120.2° | 119.5° |
| C38 | C40 | H84 | 119.4° | 120.1° |
| C31 | C32 | C34 | 122.0° | 120.7° |
| C31 | C32 | F33 | 119.1° | 119.6° |
| C35 | C13 | N8 | 123.5° | 120.8° |
| C13 | C35 | C34 | 124.7° | 121.8° |
| C13 | N8 | C7 | 119.1° | 111.0° |
| C13 | N8 | C9 | 123.7° | 111.0° |
| C35 | C34 | C32 | 120.5° | 120.0° |
| C35 | C34 | H81 | 119.8° | 120.0° |
| N12 | C10 | C11 | 106.7° | 112.4° |
| N12 | C10 | C9 | 109.0° | 107.0° |
| C10 | N12 | H50 | 110.8° | 110.7° |
| C10 | N12 | H2 | 110.8° | 110.7° |
| C11 | C10 | C9 | 107.2° | 112.8° |
| C10 | C11 | H68 | 109.5° | 109.5° |
| C10 | C11 | H66 | 109.4° | 109.5° |
| C10 | C11 | H67 | 109.5° | 109.5° |
| C10 | C9 | N8 | 112.2° | 109.0° |
| C10 | C9 | H65 | 108.8° | 109.6° |
| C10 | C9 | H64 | 108.8° | 109.6° |
| C7 | N8 | C9 | 113.6° | 111.7° |
| N8 | C7 | H63 | 108.5° | 109.5° |
| N8 | C7 | H62 | 108.5° | 109.6° |
| C34 | C32 | F33 | 118.9° | 119.7° |
| C32 | C34 | H81 | 119.7° | 120.0° |
| N8 | C9 | H65 | 108.8° | 109.6° |
| N8 | C9 | H64 | 108.8° | 109.5° |
| C37 | C38 | O39 | 120.0° | 119.6° |
| C38 | C37 | H82 | 119.1° | 119.6° |
| C38 | O39 | H83 | 109.5° | 114.0° |
| H55 | C1 | H56 | 109.5° | 109.5° |
| H55 | C1 | H54 | 109.5° | 109.5° |
| H56 | C1 | H54 | 109.5° | 109.5° |
| H61 | C6 | H59 | 109.5° | 109.5° |
| H61 | C6 | H60 | 109.5° | 109.5° |
| H59 | C6 | H60 | 109.5° | 109.5° |
| H63 | C7 | H62 | 109.5° | 109.6° |
| H68 | C11 | H66 | 109.5° | 109.4° |
| H68 | C11 | H67 | 109.4° | 109.5° |
| H66 | C11 | H67 | 109.5° | 109.5° |
| H72 | C19 | H71 | 109.4° | 110.6° |
| H76 | C21 | H75 | 109.5° | 110.3° |
| H78 | C23 | H77 | 109.5° | 110.3° |
| H80 | C26 | H79 | 109.5° | 110.7° |
| H58 | C4 | H57 | 109.5° | 110.4° |
| H65 | C9 | H64 | 109.5° | 109.7° |
| H50 | N12 | H2 | 109.4° | 110.8° |
| H70 | C17 | H69 | 109.5° | 109.5° |
| H73 | C20 | H74 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | C26 | C23 | 116.2° | 118.1° |
| F25 | C24 | C26 | H53 | 124.5° | 123.7° |
| F25 | C24 | C23 | H53 | 124.3° | 123.8° |
| F25 | C24 | C26 | C18 | 83.1° | 153.9° |
| F25 | C24 | C23 | N22 | 78.1° | 155.2° |
| F25 | C24 | C23 | H78 | 162.9° | 85.9° |
| F25 | C24 | C23 | H77 | 40.8° | 36.3° |
| F25 | C24 | C26 | H80 | 36.1° | 35.5° |
| F25 | C24 | C26 | H79 | 157.7° | 87.7° |
| C26 | C24 | C23 | H53 | 119.2° | 118.1° |
| C24 | C26 | C18 | H80 | 119.2° | 118.4° |
| C24 | C26 | C18 | H79 | 119.2° | 118.5° |
| C26 | C24 | C23 | N22 | 38.3° | 37.2° |
| C24 | C26 | C18 | C19 | 96.1° | 138.2° |
| C24 | C26 | C18 | C17 | 136.9° | 99.6° |
| C24 | C26 | C18 | N22 | 15.0° | 22.4° |
| C26 | C24 | C23 | H78 | 80.6° | 156.0° |
| C26 | C24 | C23 | H77 | 157.3° | 81.8° |
| C24 | C26 | H80 | H79 | 122.4° | 123.2° |
| C23 | C24 | C26 | C18 | 33.1° | 35.8° |
| C24 | C23 | N22 | H78 | 118.9° | 118.9° |
| C24 | C23 | N22 | H77 | 119.0° | 119.0° |
| C24 | C23 | N22 | C18 | 29.0° | 24.1° |
| C24 | C23 | N22 | C21 | 96.5° | 141.8° |
| C24 | C23 | H78 | H77 | 123.0° | 122.3° |
| C23 | C24 | C26 | H80 | 152.3° | 82.6° |
| C23 | C24 | C26 | H79 | 86.1° | 154.2° |
| C24 | C23 | N22 | H1 | 143.0° | 96.8° |
| C26 | C18 | N22 | C23 | 8.7° | 0.9° |
| C26 | C18 | C19 | C17 | 132.2° | 122.2° |
| C26 | C18 | C19 | N22 | 112.6° | 115.7° |
| C26 | C18 | C17 | N22 | 120.1° | 119.3° |
| C26 | C18 | C19 | C20 | 138.9° | 94.3° |
| C26 | C18 | C17 | O16 | 52.1° | 54.0° |
| C26 | C18 | N22 | C21 | 122.1° | 119.1° |
| C26 | C18 | C19 | H72 | 19.7° | 24.1° |
| C26 | C18 | C19 | H71 | 101.9° | 147.2° |
| C18 | C26 | C24 | H53 | 152.4° | 82.4° |
| C18 | C26 | H80 | H79 | 122.4° | 123.1° |
| C26 | C18 | C17 | H70 | 171.7° | 174.0° |
| C26 | C18 | C17 | H69 | 67.6° | 66.0° |
| C26 | C18 | N22 | H1 | 123.0° | 119.9° |
| C43 | C44 | C45 | H87 | 180.0° | 179.4° |
| C44 | C43 | C42 | H86 | 180.0° | 179.9° |
| C43 | C44 | C45 | C46 | 179.9° | 180.0° |
| C43 | C44 | C45 | C48 | 0.0° | 0.9° |
| C44 | C43 | C42 | C41 | 0.1° | 0.1° |
| C44 | C43 | C42 | H85 | 179.9° | 179.9° |
| C45 | C44 | C43 | C42 | 0.1° | 0.7° |
| C44 | C45 | C46 | C47 | 2.5° | 73.9° |
| C44 | C45 | C46 | C48 | 180.0° | 179.1° |
| C44 | C45 | C48 | C41 | 0.0° | 0.5° |
| C44 | C45 | C48 | C36 | 179.9° | 179.1° |
| C45 | C44 | C43 | H86 | 179.9° | 179.4° |
| C43 | C42 | C41 | H85 | 180.0° | 180.0° |
| C43 | C42 | C41 | C48 | 0.1° | 0.2° |
| C43 | C42 | C41 | C40 | 179.9° | 179.9° |
| C42 | C43 | C44 | H87 | 180.0° | 179.9° |
| C23 | N22 | C18 | C19 | 125.8° | 116.0° |
| C23 | N22 | C18 | C17 | 119.2° | 122.4° |
| C23 | N22 | C18 | C21 | 130.8° | 118.2° |
| C23 | N22 | C18 | H1 | 114.3° | 120.9° |
| C23 | N22 | C21 | H1 | 120.4° | 121.3° |
| C23 | N22 | C21 | C20 | 143.2° | 92.7° |
| C23 | N22 | C21 | H76 | 97.7° | 26.2° |
| C23 | N22 | C21 | H75 | 24.0° | 148.4° |
| N22 | C23 | H78 | H77 | 123.0° | 122.2° |
| N22 | C23 | C24 | H53 | 157.5° | 80.9° |
| C47 | C46 | C45 | C48 | 177.5° | 107.0° |
| C19 | C18 | C17 | N22 | 111.5° | 119.5° |
| C18 | C19 | C20 | H72 | 119.2° | 118.4° |
| C18 | C19 | C20 | H71 | 119.3° | 118.6° |
| C19 | C18 | C17 | O16 | 179.4° | 67.1° |
| C19 | C18 | N22 | C21 | 5.1° | 2.2° |
| C18 | C19 | C20 | C21 | 38.4° | 35.4° |
| C18 | C19 | H72 | H71 | 122.3° | 123.3° |
| C19 | C18 | C26 | H80 | 23.1° | 19.8° |
| C19 | C18 | C26 | H79 | 144.7° | 103.4° |
| C19 | C18 | C17 | H70 | 59.8° | 52.8° |
| C19 | C18 | C17 | H69 | 60.9° | 172.8° |
| C18 | C19 | C20 | H73 | 157.6° | 82.7° |
| C18 | C19 | C20 | H74 | 80.8° | 153.5° |
| C19 | C18 | N22 | H1 | 119.9° | 123.1° |
| C17 | C18 | C19 | C20 | 88.9° | 143.4° |
| C18 | C17 | O16 | H70 | 119.6° | 120.0° |
| C18 | C17 | O16 | H69 | 119.6° | 120.0° |
| C18 | C17 | O16 | C15 | 171.3° | 177.7° |
| C17 | C18 | N22 | C21 | 110.0° | 119.4° |
| C17 | C18 | C19 | H72 | 151.9° | 98.2° |
| C17 | C18 | C19 | H71 | 30.4° | 25.0° |
| C17 | C18 | C26 | H80 | 104.0° | 142.0° |
| C17 | C18 | C26 | H79 | 17.7° | 18.9° |
| C18 | C17 | H70 | H69 | 121.1° | 120.0° |
| C17 | C18 | N22 | H1 | 4.8° | 1.6° |
| N22 | C18 | C19 | C20 | 26.3° | 21.4° |
| N22 | C18 | C17 | O16 | 68.0° | 173.4° |
| C18 | N22 | C21 | H1 | 114.6° | 120.9° |
| C18 | N22 | C21 | C20 | 18.2° | 25.2° |
| N22 | C18 | C19 | H72 | 92.9° | 139.8° |
| N22 | C18 | C19 | H71 | 145.6° | 97.0° |
| C18 | N22 | C21 | H76 | 137.3° | 144.0° |
| C18 | N22 | C21 | H75 | 101.0° | 93.7° |
| C18 | N22 | C23 | H78 | 89.9° | 143.0° |
| C18 | N22 | C23 | H77 | 147.9° | 94.9° |
| N22 | C18 | C26 | H80 | 134.2° | 96.0° |
| N22 | C18 | C26 | H79 | 104.2° | 140.8° |
| N22 | C18 | C17 | H70 | 51.6° | 66.7° |
| N22 | C18 | C17 | H69 | 172.4° | 53.3° |
| C19 | C20 | C21 | N22 | 34.7° | 37.6° |
| C19 | C20 | C21 | H73 | 119.2° | 118.1° |
| C19 | C20 | C21 | H74 | 119.1° | 118.1° |
| C20 | C19 | H72 | H71 | 122.2° | 123.0° |
| C19 | C20 | C21 | H76 | 153.8° | 156.4° |
| C19 | C20 | C21 | H75 | 84.5° | 81.4° |
| C19 | C20 | H73 | H74 | 122.4° | 123.8° |
| C46 | C45 | C48 | C41 | 180.0° | 179.7° |
| C46 | C45 | C48 | C36 | 0.1° | 0.0° |
| C46 | C45 | C44 | H87 | 0.0° | 0.6° |
| C45 | C46 | C47 | H88 | 131.6° | 139.0° |
| C45 | C48 | C41 | C42 | 0.0° | 0.0° |
| C45 | C48 | C41 | C36 | 179.9° | 179.7° |
| C45 | C48 | C41 | C40 | 180.0° | 179.7° |
| C45 | C48 | C36 | C31 | 0.5° | 0.1° |
| C45 | C48 | C36 | C37 | 179.9° | 179.8° |
| C48 | C45 | C44 | H87 | 180.0° | 179.7° |
| C42 | C41 | C48 | C40 | 180.0° | 179.7° |
| C42 | C41 | C48 | C36 | 179.9° | 179.7° |
| C42 | C41 | C40 | C38 | 180.0° | 180.0° |
| C42 | C41 | C40 | H84 | 0.0° | 0.1° |
| C41 | C42 | C43 | H86 | 179.9° | 180.0° |
| C1 | O2 | C3 | C4 | 147.8° | 80.1° |
| C1 | O2 | C3 | C10 | 95.8° | 164.6° |
| O2 | C1 | H55 | H56 | 120.0° | 120.0° |
| O2 | C1 | H55 | H54 | 120.0° | 120.0° |
| O2 | C1 | H56 | H54 | 120.0° | 120.0° |
| C1 | O2 | C3 | H49 | 25.4° | 42.3° |
| C17 | O16 | C15 | N27 | 174.8° | 1.3° |
| C17 | O16 | C15 | N14 | 5.2° | 178.6° |
| O16 | C17 | H70 | H69 | 121.1° | 120.0° |
| O16 | C15 | N27 | N14 | 180.0° | 180.0° |
| O16 | C15 | N27 | C28 | 180.0° | 179.7° |
| O16 | C15 | N14 | C13 | 179.9° | 180.0° |
| C15 | O16 | C17 | H70 | 51.7° | 62.3° |
| C15 | O16 | C17 | H69 | 69.0° | 57.7° |
| N22 | C21 | C20 | H76 | 119.2° | 118.8° |
| N22 | C21 | C20 | H75 | 119.1° | 119.0° |
| N22 | C21 | H76 | H75 | 122.5° | 122.4° |
| C21 | N22 | C23 | H78 | 144.5° | 99.3° |
| C21 | N22 | C23 | H77 | 22.4° | 22.9° |
| N22 | C21 | C20 | H73 | 153.8° | 80.6° |
| N22 | C21 | C20 | H74 | 84.5° | 155.6° |
| O2 | C3 | C4 | C10 | 119.6° | 118.8° |
| O2 | C3 | C4 | H49 | 123.3° | 122.4° |
| O2 | C3 | C4 | C5 | 119.7° | 118.8° |
| O2 | C3 | C10 | H49 | 122.3° | 122.3° |
| O2 | C3 | C10 | N12 | 93.8° | 92.9° |
| O2 | C3 | C10 | C11 | 25.3° | 28.9° |
| O2 | C3 | C10 | C9 | 151.3° | 153.8° |
| C3 | O2 | C1 | H55 | 180.0° | 54.3° |
| C3 | O2 | C1 | H56 | 60.0° | 65.7° |
| C3 | O2 | C1 | H54 | 60.0° | 174.3° |
| O2 | C3 | C4 | H58 | 0.1° | 0.0° |
| O2 | C3 | C4 | H57 | 120.8° | 122.3° |
| C3 | C4 | C5 | H58 | 119.5° | 118.8° |
| C3 | C4 | C5 | H57 | 119.5° | 118.8° |
| C4 | C3 | C10 | H49 | 117.2° | 118.8° |
| C3 | C4 | C5 | C6 | 150.7° | 148.2° |
| C3 | C4 | C5 | C7 | 83.1° | 87.3° |
| C3 | C4 | C5 | N12 | 26.6° | 25.9° |
| C4 | C3 | C10 | N12 | 26.7° | 25.9° |
| C4 | C3 | C10 | C11 | 145.8° | 147.8° |
| C4 | C3 | C10 | C9 | 88.2° | 87.3° |
| C3 | C4 | H58 | H57 | 121.3° | 122.3° |
| C5 | C4 | C3 | C10 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 125.3° | 121.9° |
| C4 | C5 | C6 | N12 | 114.2° | 117.4° |
| C4 | C5 | C7 | N12 | 108.0° | 111.3° |
| C4 | C5 | N12 | C10 | 44.5° | 42.8° |
| C4 | C5 | C7 | N8 | 45.4° | 47.7° |
| C5 | C4 | C3 | H49 | 117.0° | 118.8° |
| C4 | C5 | C6 | H61 | 180.0° | 177.4° |
| C4 | C5 | C6 | H59 | 60.0° | 57.4° |
| C4 | C5 | C6 | H60 | 60.0° | 62.6° |
| C4 | C5 | C7 | H63 | 166.0° | 167.5° |
| C4 | C5 | C7 | H62 | 75.2° | 72.2° |
| C5 | C4 | H58 | H57 | 121.4° | 122.4° |
| C4 | C5 | N12 | H50 | 74.7° | 75.6° |
| C4 | C5 | N12 | H2 | 163.6° | 161.1° |
| F30 | C29 | C28 | N27 | 0.0° | 0.6° |
| F30 | C29 | C28 | C31 | 179.9° | 180.0° |
| F30 | C29 | C28 | C35 | 179.9° | 180.0° |
| F30 | C29 | C31 | C36 | 0.3° | 0.0° |
| F30 | C29 | C31 | C32 | 180.0° | 180.0° |
| C15 | N27 | C28 | C29 | 180.0° | 180.0° |
| C15 | N27 | C28 | C35 | 0.1° | 0.6° |
| N27 | C15 | N14 | C13 | 0.2° | 0.0° |
| C28 | N27 | C15 | N14 | 0.0° | 0.4° |
| N27 | C28 | C29 | C35 | 180.0° | 179.5° |
| N27 | C28 | C29 | C31 | 179.9° | 179.4° |
| N27 | C28 | C35 | C13 | 0.0° | 0.5° |
| N27 | C28 | C35 | C34 | 180.0° | 179.4° |
| C15 | N14 | C13 | C35 | 0.3° | 0.0° |
| C15 | N14 | C13 | N8 | 179.9° | 179.7° |
| C21 | C20 | C19 | H72 | 80.9° | 153.9° |
| C21 | C20 | C19 | H71 | 157.6° | 83.1° |
| C20 | C21 | H76 | H75 | 122.4° | 122.3° |
| C21 | C20 | H73 | H74 | 122.4° | 123.9° |
| C20 | C21 | N22 | H1 | 96.4° | 146.0° |
| C41 | C48 | C36 | C31 | 179.7° | 179.7° |
| C41 | C48 | C36 | C37 | 0.2° | 0.6° |
| C48 | C41 | C40 | C38 | 0.0° | 0.3° |
| C48 | C41 | C40 | H84 | 180.0° | 179.8° |
| C48 | C41 | C42 | H85 | 180.0° | 179.7° |
| C36 | C48 | C41 | C40 | 0.1° | 0.6° |
| C48 | C36 | C31 | C29 | 77.7° | 89.7° |
| C48 | C36 | C31 | C37 | 179.5° | 179.7° |
| C48 | C36 | C31 | C32 | 102.6° | 90.3° |
| C48 | C36 | C37 | C38 | 0.2° | 0.3° |
| C48 | C36 | C37 | H82 | 179.8° | 179.7° |
| C41 | C40 | C38 | H84 | 180.0° | 179.9° |
| C41 | C40 | C38 | C37 | 0.0° | 0.0° |
| C41 | C40 | C38 | O39 | 180.0° | 180.0° |
| C40 | C41 | C42 | H85 | 0.1° | 0.0° |
| C3 | C10 | N12 | C5 | 44.8° | 42.8° |
| C3 | C10 | N12 | C11 | 130.1° | 121.8° |
| C3 | C10 | N12 | C9 | 114.4° | 113.7° |
| C3 | C10 | C11 | C9 | 126.5° | 121.9° |
| C3 | C10 | C9 | N8 | 55.6° | 47.7° |
| C3 | C10 | C11 | H68 | 180.0° | 58.6° |
| C3 | C10 | C11 | H66 | 60.0° | 178.5° |
| C3 | C10 | C11 | H67 | 60.0° | 61.4° |
| C10 | C3 | C4 | H58 | 119.5° | 118.8° |
| C10 | C3 | C4 | H57 | 119.6° | 118.8° |
| C3 | C10 | C9 | H65 | 64.8° | 72.2° |
| C3 | C10 | C9 | H64 | 176.0° | 167.5° |
| C3 | C10 | N12 | H50 | 74.3° | 75.6° |
| C3 | C10 | N12 | H2 | 164.0° | 161.1° |
| C28 | C29 | C31 | C36 | 179.8° | 180.0° |
| C28 | C29 | C31 | C32 | 0.1° | 0.0° |
| C29 | C28 | C35 | C13 | 179.9° | 180.0° |
| C29 | C28 | C35 | C34 | 0.0° | 0.0° |
| C31 | C29 | C28 | C35 | 0.0° | 0.0° |
| C29 | C31 | C36 | C32 | 179.7° | 180.0° |
| C29 | C31 | C36 | C37 | 101.7° | 90.0° |
| C29 | C31 | C32 | C34 | 0.2° | 0.0° |
| C29 | C31 | C32 | F33 | 179.9° | 180.0° |
| C28 | C35 | C13 | N14 | 0.2° | 0.2° |
| C28 | C35 | C13 | C34 | 179.9° | 179.9° |
| C28 | C35 | C13 | N8 | 180.0° | 179.9° |
| C28 | C35 | C34 | C32 | 0.0° | 0.0° |
| C28 | C35 | C34 | H81 | 179.9° | 179.9° |
| N14 | C13 | C35 | N8 | 179.8° | 179.8° |
| N14 | C13 | C35 | C34 | 179.9° | 179.7° |
| N14 | C13 | N8 | C7 | 134.1° | 64.6° |
| N14 | C13 | N8 | C9 | 23.2° | 60.2° |
| C6 | C5 | C7 | N12 | 127.8° | 123.8° |
| C6 | C5 | N12 | C10 | 163.4° | 165.4° |
| C6 | C5 | C7 | N8 | 169.6° | 172.6° |
| C5 | C6 | H61 | H59 | 120.0° | 120.0° |
| C5 | C6 | H61 | H60 | 120.0° | 120.0° |
| C5 | C6 | H59 | H60 | 120.0° | 120.0° |
| C6 | C5 | C7 | H63 | 69.8° | 67.6° |
| C6 | C5 | C7 | H62 | 49.0° | 52.7° |
| C6 | C5 | C4 | H58 | 31.2° | 29.4° |
| C6 | C5 | C4 | H57 | 89.7° | 93.0° |
| C6 | C5 | N12 | H50 | 44.2° | 47.0° |
| C6 | C5 | N12 | H2 | 77.5° | 76.3° |
| C36 | C31 | C32 | C34 | 179.8° | 179.9° |
| C36 | C31 | C32 | F33 | 0.3° | 0.0° |
| C31 | C36 | C37 | C38 | 179.7° | 180.0° |
| C31 | C36 | C37 | H82 | 0.2° | 0.0° |
| C36 | C37 | C38 | C40 | 0.1° | 0.0° |
| C37 | C36 | C31 | C32 | 77.9° | 90.0° |
| C36 | C37 | C38 | H82 | 180.0° | 180.0° |
| C36 | C37 | C38 | O39 | 179.9° | 180.0° |
| C5 | C7 | N8 | C13 | 110.9° | 69.1° |
| C7 | C5 | N12 | C10 | 71.3° | 70.9° |
| C5 | C7 | N8 | H63 | 120.6° | 119.8° |
| C5 | C7 | N8 | H62 | 120.6° | 119.9° |
| C5 | C7 | N8 | C9 | 48.7° | 55.3° |
| C7 | C5 | C6 | H61 | 54.7° | 60.7° |
| C7 | C5 | C6 | H59 | 174.7° | 179.3° |
| C7 | C5 | C6 | H60 | 65.3° | 59.3° |
| C5 | C7 | H63 | H62 | 118.2° | 120.3° |
| C7 | C5 | C4 | H58 | 157.4° | 153.9° |
| C7 | C5 | C4 | H57 | 36.5° | 31.5° |
| C7 | C5 | N12 | H50 | 169.5° | 170.7° |
| C7 | C5 | N12 | H2 | 47.8° | 47.4° |
| C5 | N12 | C10 | H50 | 119.1° | 118.4° |
| C5 | N12 | C10 | H2 | 119.2° | 118.3° |
| C5 | N12 | C10 | C11 | 174.9° | 164.7° |
| C5 | N12 | C10 | C9 | 69.6° | 70.9° |
| N12 | C5 | C7 | N8 | 62.6° | 63.6° |
| N12 | C5 | C6 | H61 | 65.8° | 60.0° |
| N12 | C5 | C6 | H59 | 54.2° | 60.0° |
| N12 | C5 | C6 | H60 | 174.2° | 180.0° |
| N12 | C5 | C7 | H63 | 58.0° | 56.2° |
| N12 | C5 | C7 | H62 | 176.8° | 176.5° |
| N12 | C5 | C4 | H58 | 92.9° | 92.9° |
| N12 | C5 | C4 | H57 | 146.1° | 144.8° |
| C5 | N12 | H50 | H2 | 122.5° | 123.3° |
| C40 | C38 | C37 | O39 | 179.9° | 180.0° |
| C40 | C38 | C37 | H82 | 179.9° | 180.0° |
| C40 | C38 | O39 | H83 | 180.0° | 90.0° |
| C31 | C32 | C34 | C35 | 0.1° | 0.0° |
| C31 | C32 | C34 | F33 | 179.9° | 180.0° |
| C31 | C32 | C34 | H81 | 179.8° | 180.0° |
| C35 | C13 | N8 | C7 | 46.1° | 115.7° |
| C13 | C35 | C34 | C32 | 180.0° | 179.9° |
| C35 | C13 | N8 | C9 | 156.6° | 119.6° |
| C13 | C35 | C34 | H81 | 0.0° | 0.0° |
| N8 | C13 | C35 | C34 | 0.0° | 0.0° |
| C13 | N8 | C9 | C10 | 115.5° | 69.1° |
| C13 | N8 | C7 | C9 | 159.5° | 124.4° |
| C13 | N8 | C7 | H63 | 128.5° | 171.1° |
| C13 | N8 | C7 | H62 | 9.7° | 50.8° |
| C13 | N8 | C9 | H65 | 5.0° | 50.8° |
| C13 | N8 | C9 | H64 | 124.1° | 171.1° |
| C35 | C34 | C32 | H81 | 180.0° | 179.9° |
| C35 | C34 | C32 | F33 | 180.0° | 180.0° |
| N12 | C10 | C11 | C9 | 116.7° | 121.1° |
| N12 | C10 | C9 | N8 | 54.5° | 63.6° |
| N12 | C10 | C3 | H49 | 143.9° | 144.7° |
| N12 | C10 | C11 | H68 | 63.2° | 58.3° |
| N12 | C10 | C11 | H66 | 176.8° | 61.6° |
| N12 | C10 | C11 | H67 | 56.7° | 178.4° |
| N12 | C10 | C9 | H65 | 174.9° | 176.6° |
| N12 | C10 | C9 | H64 | 65.9° | 56.2° |
| C10 | N12 | H50 | H2 | 122.5° | 123.2° |
| C11 | C10 | C9 | N8 | 169.6° | 172.2° |
| C11 | C10 | C3 | H49 | 97.0° | 93.4° |
| C10 | C11 | H68 | H66 | 120.0° | 120.0° |
| C10 | C11 | H68 | H67 | 120.0° | 120.1° |
| C10 | C11 | H66 | H67 | 120.0° | 120.1° |
| C11 | C10 | C9 | H65 | 70.0° | 52.4° |
| C11 | C10 | C9 | H64 | 49.2° | 68.0° |
| C11 | C10 | N12 | H50 | 55.8° | 46.3° |
| C11 | C10 | N12 | H2 | 65.9° | 77.0° |
| C10 | C9 | N8 | C7 | 43.0° | 55.3° |
| C10 | C9 | N8 | H65 | 120.4° | 119.9° |
| C10 | C9 | N8 | H64 | 120.4° | 119.8° |
| C9 | C10 | C3 | H49 | 29.0° | 31.5° |
| C9 | C10 | C11 | H68 | 53.5° | 179.5° |
| C9 | C10 | C11 | H66 | 66.5° | 59.6° |
| C9 | C10 | C11 | H67 | 173.4° | 60.5° |
| C10 | C9 | H65 | H64 | 118.8° | 120.3° |
| C9 | C10 | N12 | H50 | 171.2° | 170.7° |
| C9 | C10 | N12 | H2 | 49.6° | 47.4° |
| N8 | C7 | H63 | H62 | 118.2° | 120.3° |
| C7 | N8 | C9 | H65 | 163.4° | 175.2° |
| C7 | N8 | C9 | H64 | 77.4° | 64.6° |
| F33 | C32 | C34 | H81 | 0.1° | 0.1° |
| C9 | N8 | C7 | H63 | 71.9° | 64.5° |
| C9 | N8 | C7 | H62 | 169.2° | 175.1° |
| N8 | C9 | H65 | H64 | 118.7° | 120.2° |
| C37 | C38 | C40 | H84 | 180.0° | 179.9° |
| C37 | C38 | O39 | H83 | 0.1° | 90.0° |
| O39 | C38 | C37 | H82 | 0.2° | 0.0° |
| O39 | C38 | C40 | H84 | 0.0° | 0.1° |
| H55 | C1 | H56 | H54 | 120.0° | 120.0° |
| H49 | C3 | C4 | H58 | 123.4° | 122.4° |
| H49 | C3 | C4 | H57 | 2.5° | 0.0° |
| H61 | C6 | H59 | H60 | 120.0° | 120.0° |
| H68 | C11 | H66 | H67 | 120.0° | 119.9° |
| H72 | C19 | C20 | H73 | 38.3° | 35.7° |
| H72 | C19 | C20 | H74 | 160.0° | 88.0° |
| H71 | C19 | C20 | H73 | 83.2° | 158.7° |
| H71 | C19 | C20 | H74 | 38.5° | 35.0° |
| H76 | C21 | C20 | H73 | 87.0° | 38.3° |
| H76 | C21 | C20 | H74 | 34.7° | 85.6° |
| H76 | C21 | N22 | H1 | 22.8° | 95.1° |
| H75 | C21 | C20 | H73 | 34.7° | 160.5° |
| H75 | C21 | C20 | H74 | 156.4° | 36.7° |
| H75 | C21 | N22 | H1 | 144.5° | 27.1° |
| H78 | C23 | C24 | H53 | 38.6° | 37.9° |
| H78 | C23 | N22 | H1 | 24.1° | 22.1° |
| H77 | C23 | C24 | H53 | 83.5° | 160.1° |
| H77 | C23 | N22 | H1 | 98.0° | 144.2° |
| H53 | C24 | C26 | H80 | 88.4° | 159.2° |
| H53 | C24 | C26 | H79 | 33.2° | 36.1° |
| H85 | C42 | C43 | H86 | 0.1° | 0.0° |
| H86 | C43 | C44 | H87 | 0.1° | 0.0° |
