Q3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | O4 | sing | 1.43Å | 1.42Å | |
| C19 | O4 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| O3 | C16 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å | |
| C20 | O5 | sing | 1.43Å | 1.43Å | |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| O5 | C21 | sing | 1.43Å | 1.42Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C13 | N2 | sing | 1.48Å | 1.47Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C52 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| N2 | C14 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C14 | O2 | doub | 1.21Å | 1.21Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C55 | C52 | sing | 1.53Å | 1.54Å | |
| C22 | O6 | sing | 1.43Å | 1.42Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C9 | O | doub | 1.21Å | 1.23Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| O6 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.53Å | 1.48Å | |
| C56 | C57 | doub | 1.38Å | 1.39Å | Aromatic |
| C56 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C57 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C25 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C2 | sing | 1.71Å | 1.72Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| O8 | C27 | doub | 1.22Å | 1.22Å | |
| C2 | N | doub | 1.29Å | 1.30Å | Aromatic |
| C1 | N | sing | 1.31Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C26 | N4 | sing | 1.47Å | 1.46Å | |
| C51 | C50 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N4 | sing | 1.35Å | 1.33Å | |
| C27 | C28 | sing | 1.48Å | 1.50Å | |
| C50 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.48Å | 1.49Å | |
| C31 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C49 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | N5 | sing | 1.47Å | 1.46Å | |
| C36 | C37 | sing | 1.53Å | 1.50Å | |
| C35 | N5 | sing | 1.40Å | 1.43Å | |
| C35 | C41 | sing | 1.40Å | 1.41Å | Aromatic |
| C49 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| N5 | C40 | sing | 1.47Å | 1.47Å | |
| C41 | N7 | sing | 1.40Å | 1.42Å | |
| C37 | N6 | sing | 1.47Å | 1.46Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| N6 | C39 | sing | 1.47Å | 1.47Å | |
| N6 | C38 | sing | 1.47Å | 1.48Å | |
| O9 | C42 | doub | 1.22Å | 1.23Å | |
| N7 | C42 | sing | 1.35Å | 1.36Å | |
| C42 | C43 | sing | 1.48Å | 1.49Å | |
| F1 | C48 | sing | 1.40Å | 1.31Å | |
| F | C48 | sing | 1.40Å | 1.31Å | |
| C43 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| C43 | C47 | sing | 1.40Å | 1.40Å | Aromatic |
| C48 | C47 | sing | 1.51Å | 1.50Å | |
| C48 | F2 | sing | 1.40Å | 1.34Å | |
| C44 | N8 | sing | 1.32Å | 1.33Å | Aromatic |
| C47 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C45 | doub | 1.32Å | 1.35Å | Aromatic |
| C46 | C45 | sing | 1.39Å | 1.41Å | Aromatic |
| C45 | O10 | sing | 1.35Å | 1.32Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | H35 | sing | 1.08Å | 1.08Å | |
| C34 | H36 | sing | 1.08Å | 1.08Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| C36 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| C38 | H42 | sing | 1.09Å | 1.10Å | |
| C38 | H43 | sing | 1.09Å | 1.10Å | |
| C39 | H44 | sing | 1.09Å | 1.10Å | |
| C39 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C44 | H49 | sing | 1.08Å | 1.08Å | |
| C46 | H50 | sing | 1.08Å | 1.08Å | |
| C49 | H51 | sing | 1.08Å | 1.08Å | |
| C5 | H52 | sing | 1.08Å | 1.08Å | |
| C50 | H53 | sing | 1.08Å | 1.08Å | |
| C51 | H54 | sing | 1.08Å | 1.08Å | |
| C53 | H55 | sing | 1.09Å | 1.10Å | |
| C53 | H56 | sing | 1.09Å | 1.10Å | |
| C53 | H57 | sing | 1.09Å | 1.10Å | |
| C54 | H58 | sing | 1.09Å | 1.10Å | |
| C54 | H59 | sing | 1.09Å | 1.10Å | |
| C54 | H60 | sing | 1.09Å | 1.10Å | |
| C55 | H61 | sing | 1.09Å | 1.10Å | |
| C55 | H62 | sing | 1.09Å | 1.10Å | |
| C55 | H63 | sing | 1.09Å | 1.10Å | |
| C56 | H64 | sing | 1.08Å | 1.08Å | |
| C57 | H65 | sing | 1.08Å | 1.08Å | |
| C6 | H66 | sing | 1.08Å | 1.08Å | |
| C8 | H67 | sing | 1.09Å | 1.10Å | |
| C8 | H68 | sing | 1.09Å | 1.10Å | |
| N1 | H69 | sing | 0.97Å | 1.00Å | |
| N3 | H70 | sing | 0.97Å | 1.00Å | |
| N4 | H71 | sing | 0.97Å | 1.00Å | |
| N7 | H73 | sing | 0.97Å | 1.00Å | |
| O10 | H48 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | O4 | 105.8° | 109.4° |
| C18 | C17 | C16 | 111.1° | 109.4° |
| C18 | C17 | H13 | 109.0° | 109.5° |
| C18 | C17 | H14 | 109.1° | 109.5° |
| C17 | C18 | H15 | 110.4° | 109.4° |
| C17 | C18 | H16 | 110.4° | 109.5° |
| C18 | O4 | C19 | 113.5° | 114.0° |
| O4 | C18 | H15 | 110.4° | 109.5° |
| O4 | C18 | H16 | 110.4° | 109.5° |
| O4 | C19 | C20 | 109.5° | 109.4° |
| O4 | C19 | H17 | 109.5° | 109.5° |
| O4 | C19 | H18 | 109.5° | 109.5° |
| C19 | C20 | O5 | 108.1° | 109.5° |
| C20 | C19 | H17 | 109.5° | 109.5° |
| C20 | C19 | H18 | 109.4° | 109.5° |
| C19 | C20 | H19 | 109.8° | 109.4° |
| C19 | C20 | H20 | 109.8° | 109.5° |
| O3 | C16 | C17 | 120.9° | 120.0° |
| O3 | C16 | N3 | 122.8° | 120.0° |
| C17 | C16 | N3 | 116.3° | 120.0° |
| C16 | C17 | H13 | 109.1° | 109.5° |
| C16 | C17 | H14 | 109.0° | 109.4° |
| C16 | N3 | C15 | 122.8° | 120.0° |
| C16 | N3 | H70 | 118.6° | 120.0° |
| C20 | O5 | C21 | 114.7° | 114.0° |
| O5 | C20 | H19 | 109.8° | 109.5° |
| O5 | C20 | H20 | 109.8° | 109.5° |
| O1 | C12 | C13 | 109.7° | 111.1° |
| O1 | C12 | C11 | 107.7° | 111.0° |
| C12 | O1 | H1 | 109.5° | 114.0° |
| O1 | C12 | H9 | 112.8° | 110.9° |
| O5 | C21 | C22 | 108.0° | 109.5° |
| O5 | C21 | H21 | 109.8° | 109.5° |
| O5 | C21 | H22 | 109.9° | 109.5° |
| N3 | C15 | C14 | 107.1° | 109.5° |
| N3 | C15 | C52 | 110.8° | 109.5° |
| N3 | C15 | H12 | 109.7° | 109.5° |
| C15 | N3 | H70 | 118.6° | 120.0° |
| C13 | C12 | C11 | 103.5° | 101.6° |
| C12 | C13 | N2 | 102.6° | 104.9° |
| C13 | C12 | H9 | 111.3° | 111.0° |
| C12 | C13 | H10 | 111.2° | 110.4° |
| C12 | C13 | H11 | 111.2° | 110.4° |
| C12 | C11 | C10 | 103.3° | 103.0° |
| C12 | C11 | H7 | 111.0° | 110.8° |
| C12 | C11 | H8 | 111.0° | 110.8° |
| C11 | C12 | H9 | 111.4° | 111.0° |
| C13 | N2 | C14 | 128.3° | 125.7° |
| C13 | N2 | C10 | 112.2° | 108.6° |
| N2 | C13 | H10 | 111.2° | 110.4° |
| N2 | C13 | H11 | 111.2° | 110.3° |
| C14 | C15 | C52 | 112.2° | 109.5° |
| C15 | C14 | N2 | 119.2° | 120.0° |
| C15 | C14 | O2 | 119.4° | 120.0° |
| C14 | C15 | H12 | 108.6° | 109.5° |
| C15 | C52 | C55 | 109.3° | 109.5° |
| C15 | C52 | C54 | 109.0° | 109.5° |
| C15 | C52 | C53 | 111.4° | 109.5° |
| C52 | C15 | H12 | 108.4° | 109.5° |
| C21 | C22 | O6 | 107.9° | 109.5° |
| C22 | C21 | H21 | 109.8° | 109.5° |
| C22 | C21 | H22 | 109.8° | 109.4° |
| C21 | C22 | H23 | 109.9° | 109.5° |
| C21 | C22 | H24 | 109.9° | 109.5° |
| C14 | N2 | C10 | 119.5° | 125.8° |
| N2 | C14 | O2 | 121.4° | 120.0° |
| N2 | C10 | C11 | 103.7° | 107.4° |
| N2 | C10 | C9 | 116.4° | 109.9° |
| N2 | C10 | H6 | 110.3° | 109.9° |
| C11 | C10 | C9 | 107.4° | 109.9° |
| C11 | C10 | H6 | 109.2° | 109.9° |
| C10 | C11 | H7 | 111.0° | 110.7° |
| C10 | C11 | H8 | 111.0° | 110.7° |
| C10 | C9 | N1 | 114.9° | 120.0° |
| C10 | C9 | O | 121.9° | 120.0° |
| C9 | C10 | H6 | 109.5° | 109.9° |
| C55 | C52 | C54 | 109.2° | 109.5° |
| C55 | C52 | C53 | 108.9° | 109.4° |
| C52 | C55 | H61 | 109.5° | 109.5° |
| C52 | C55 | H62 | 109.4° | 109.5° |
| C52 | C55 | H63 | 109.5° | 109.4° |
| C22 | O6 | C23 | 112.4° | 114.0° |
| O6 | C22 | H23 | 109.9° | 109.5° |
| O6 | C22 | H24 | 109.9° | 109.4° |
| C54 | C52 | C53 | 108.9° | 109.5° |
| C52 | C54 | H58 | 109.5° | 109.4° |
| C52 | C54 | H59 | 109.5° | 109.5° |
| C52 | C54 | H60 | 109.5° | 109.4° |
| C52 | C53 | H55 | 109.5° | 109.5° |
| C52 | C53 | H56 | 109.5° | 109.5° |
| C52 | C53 | H57 | 109.5° | 109.5° |
| N1 | C9 | O | 123.0° | 120.0° |
| C9 | N1 | C8 | 121.8° | 120.0° |
| C9 | N1 | H69 | 119.1° | 120.0° |
| N1 | C8 | C7 | 115.4° | 109.4° |
| N1 | C8 | H67 | 108.0° | 109.5° |
| N1 | C8 | H68 | 108.0° | 109.5° |
| C8 | N1 | H69 | 119.1° | 120.0° |
| O6 | C23 | C24 | 108.3° | 109.4° |
| O6 | C23 | H25 | 109.8° | 109.5° |
| O6 | C23 | H26 | 109.8° | 109.5° |
| C23 | C24 | O7 | 110.8° | 109.5° |
| C24 | C23 | H25 | 109.8° | 109.4° |
| C24 | C23 | H26 | 109.8° | 109.5° |
| C23 | C24 | H27 | 109.1° | 109.5° |
| C23 | C24 | H28 | 109.1° | 109.5° |
| C57 | C56 | C7 | 121.0° | 120.2° |
| C56 | C57 | C4 | 120.4° | 119.8° |
| C57 | C56 | H64 | 119.5° | 119.9° |
| C56 | C57 | H65 | 119.8° | 120.1° |
| C56 | C7 | C8 | 121.6° | 119.9° |
| C56 | C7 | C6 | 118.3° | 120.3° |
| C7 | C56 | H64 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.9° | 119.8° |
| C7 | C8 | H67 | 108.0° | 109.5° |
| C7 | C8 | H68 | 108.0° | 109.5° |
| C57 | C4 | C3 | 121.1° | 120.1° |
| C57 | C4 | C5 | 118.4° | 119.7° |
| C4 | C57 | H65 | 119.8° | 120.1° |
| C7 | C6 | C5 | 121.0° | 120.1° |
| C7 | C6 | H66 | 119.5° | 119.9° |
| C24 | O7 | C25 | 116.1° | 114.0° |
| O7 | C24 | H27 | 109.1° | 109.4° |
| O7 | C24 | H28 | 109.1° | 109.4° |
| O7 | C25 | C26 | 109.7° | 109.5° |
| O7 | C25 | H29 | 109.4° | 109.5° |
| O7 | C25 | H30 | 109.4° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | S | 119.0° | 126.1° |
| C4 | C3 | C1 | 130.9° | 126.1° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H52 | 119.6° | 120.0° |
| C25 | C26 | N4 | 111.7° | 109.4° |
| C26 | C25 | H29 | 109.4° | 109.5° |
| C26 | C25 | H30 | 109.4° | 109.5° |
| C25 | C26 | H31 | 108.9° | 109.4° |
| C25 | C26 | H32 | 108.9° | 109.5° |
| C3 | S | C2 | 88.8° | 90.3° |
| S | C3 | C1 | 109.9° | 107.8° |
| S | C2 | N | 115.9° | 110.3° |
| S | C2 | H2 | 122.0° | 124.9° |
| C6 | C5 | H52 | 119.6° | 120.1° |
| C5 | C6 | H66 | 119.5° | 119.9° |
| C3 | C1 | N | 114.7° | 114.2° |
| C3 | C1 | C | 127.0° | 122.9° |
| O8 | C27 | N4 | 121.5° | 120.1° |
| O8 | C27 | C28 | 120.7° | 120.0° |
| C2 | N | C1 | 110.7° | 117.3° |
| N | C2 | H2 | 122.0° | 124.8° |
| N | C1 | C | 118.3° | 122.9° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C1 | C | H5 | 109.4° | 109.5° |
| C26 | N4 | C27 | 120.5° | 119.9° |
| N4 | C26 | H31 | 109.0° | 109.5° |
| N4 | C26 | H32 | 108.9° | 109.5° |
| C26 | N4 | H71 | 119.8° | 120.1° |
| C50 | C51 | C28 | 120.6° | 120.0° |
| C51 | C50 | C31 | 121.4° | 120.0° |
| C51 | C50 | H53 | 119.3° | 120.0° |
| C50 | C51 | H54 | 119.7° | 120.0° |
| C51 | C28 | C27 | 119.2° | 120.1° |
| C51 | C28 | C29 | 118.5° | 120.0° |
| C28 | C51 | H54 | 119.7° | 120.0° |
| N4 | C27 | C28 | 117.8° | 119.9° |
| C27 | N4 | H71 | 119.8° | 120.0° |
| C27 | C28 | C29 | 122.3° | 120.0° |
| C50 | C31 | C32 | 121.7° | 120.0° |
| C50 | C31 | C30 | 117.4° | 120.0° |
| C31 | C50 | H53 | 119.3° | 120.0° |
| C28 | C29 | C30 | 120.7° | 119.9° |
| C28 | C29 | H33 | 119.6° | 120.0° |
| C34 | C33 | C32 | 121.5° | 120.1° |
| C33 | C34 | C35 | 119.6° | 120.1° |
| C34 | C33 | H35 | 119.3° | 120.0° |
| C33 | C34 | H36 | 120.2° | 119.9° |
| C33 | C32 | C31 | 121.8° | 120.0° |
| C33 | C32 | C49 | 118.7° | 120.0° |
| C32 | C33 | H35 | 119.2° | 120.0° |
| C32 | C31 | C30 | 120.8° | 120.0° |
| C31 | C32 | C49 | 119.5° | 120.0° |
| C31 | C30 | C29 | 121.3° | 120.0° |
| C31 | C30 | H34 | 119.4° | 120.0° |
| C30 | C29 | H33 | 119.6° | 120.0° |
| C29 | C30 | H34 | 119.4° | 120.0° |
| C34 | C35 | N5 | 123.1° | 120.0° |
| C34 | C35 | C41 | 119.4° | 120.0° |
| C35 | C34 | H36 | 120.2° | 119.9° |
| C32 | C49 | C41 | 120.2° | 119.9° |
| C32 | C49 | H51 | 119.9° | 120.1° |
| N5 | C36 | C37 | 110.2° | 109.4° |
| C36 | N5 | C35 | 116.0° | 111.0° |
| C36 | N5 | C40 | 109.6° | 110.8° |
| N5 | C36 | H37 | 109.3° | 109.5° |
| N5 | C36 | H38 | 109.3° | 109.5° |
| C36 | C37 | N6 | 110.8° | 109.3° |
| C37 | C36 | H37 | 109.3° | 109.4° |
| C37 | C36 | H38 | 109.3° | 109.5° |
| C36 | C37 | H39 | 109.1° | 109.5° |
| C36 | C37 | H40 | 109.1° | 109.5° |
| N5 | C35 | C41 | 117.4° | 120.0° |
| C35 | N5 | C40 | 115.7° | 111.0° |
| C35 | C41 | C49 | 120.4° | 119.9° |
| C35 | C41 | N7 | 121.4° | 120.0° |
| C49 | C41 | N7 | 118.0° | 120.1° |
| C41 | C49 | H51 | 119.9° | 120.1° |
| N5 | C40 | C39 | 110.7° | 109.4° |
| N5 | C40 | H46 | 109.2° | 109.5° |
| N5 | C40 | H47 | 109.1° | 109.5° |
| C41 | N7 | C42 | 125.0° | 120.0° |
| C41 | N7 | H73 | 117.5° | 120.0° |
| C37 | N6 | C39 | 109.9° | 110.9° |
| C37 | N6 | C38 | 110.2° | 111.0° |
| N6 | C37 | H39 | 109.1° | 109.5° |
| N6 | C37 | H40 | 109.1° | 109.5° |
| C40 | C39 | N6 | 111.2° | 109.4° |
| C40 | C39 | H44 | 109.1° | 109.4° |
| C40 | C39 | H45 | 109.0° | 109.5° |
| C39 | C40 | H46 | 109.2° | 109.5° |
| C39 | C40 | H47 | 109.2° | 109.5° |
| C39 | N6 | C38 | 110.4° | 111.0° |
| N6 | C39 | H44 | 109.0° | 109.5° |
| N6 | C39 | H45 | 109.1° | 109.6° |
| N6 | C38 | H41 | 109.5° | 109.4° |
| N6 | C38 | H42 | 109.4° | 109.5° |
| N6 | C38 | H43 | 109.5° | 109.5° |
| O9 | C42 | N7 | 123.4° | 120.0° |
| O9 | C42 | C43 | 120.7° | 120.0° |
| N7 | C42 | C43 | 115.3° | 120.0° |
| C42 | N7 | H73 | 117.5° | 120.0° |
| C42 | C43 | C44 | 118.4° | 120.5° |
| C42 | C43 | C47 | 123.4° | 120.5° |
| F1 | C48 | F | 102.8° | 109.5° |
| F1 | C48 | C47 | 110.9° | 109.5° |
| F1 | C48 | F2 | 110.7° | 109.5° |
| F | C48 | C47 | 114.1° | 109.5° |
| F | C48 | F2 | 104.6° | 109.4° |
| C44 | C43 | C47 | 118.2° | 119.0° |
| C43 | C44 | N8 | 124.1° | 120.6° |
| C43 | C44 | H49 | 118.0° | 119.7° |
| C43 | C47 | C48 | 122.3° | 120.8° |
| C43 | C47 | C46 | 119.0° | 118.3° |
| C47 | C48 | F2 | 113.1° | 109.5° |
| C48 | C47 | C46 | 118.7° | 120.8° |
| C44 | N8 | C45 | 117.0° | 121.8° |
| N8 | C44 | H49 | 117.9° | 119.7° |
| C47 | C46 | C45 | 117.9° | 119.3° |
| C47 | C46 | H50 | 121.1° | 120.4° |
| N8 | C45 | C46 | 123.8° | 120.9° |
| N8 | C45 | O10 | 116.6° | 119.5° |
| C46 | C45 | O10 | 119.6° | 119.5° |
| C45 | C46 | H50 | 121.0° | 120.4° |
| C45 | O10 | H48 | 109.5° | 114.0° |
| H3 | C | H4 | 109.5° | 109.4° |
| H3 | C | H5 | 109.5° | 109.4° |
| H4 | C | H5 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 110.6° |
| H10 | C13 | H11 | 109.5° | 110.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H21 | C21 | H22 | 109.4° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.4° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H27 | C24 | H28 | 109.4° | 109.4° |
| H29 | C25 | H30 | 109.4° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| H37 | C36 | H38 | 109.5° | 109.5° |
| H39 | C37 | H40 | 109.4° | 109.6° |
| H41 | C38 | H42 | 109.5° | 109.5° |
| H41 | C38 | H43 | 109.4° | 109.4° |
| H42 | C38 | H43 | 109.5° | 109.5° |
| H44 | C39 | H45 | 109.5° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.5° |
| H55 | C53 | H56 | 109.5° | 109.4° |
| H55 | C53 | H57 | 109.5° | 109.4° |
| H56 | C53 | H57 | 109.5° | 109.5° |
| H58 | C54 | H59 | 109.5° | 109.5° |
| H58 | C54 | H60 | 109.5° | 109.5° |
| H59 | C54 | H60 | 109.5° | 109.5° |
| H61 | C55 | H62 | 109.5° | 109.5° |
| H61 | C55 | H63 | 109.5° | 109.5° |
| H62 | C55 | H63 | 109.4° | 109.5° |
| H67 | C8 | H68 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | O4 | H15 | 119.4° | 120.0° |
| C17 | C18 | O4 | H16 | 119.4° | 120.0° |
| C17 | C18 | O4 | C19 | 158.1° | 180.0° |
| C18 | C17 | C16 | O3 | 59.2° | 0.0° |
| C18 | C17 | C16 | H13 | 120.2° | 120.0° |
| C18 | C17 | C16 | H14 | 120.2° | 120.0° |
| C18 | C17 | C16 | N3 | 118.8° | 180.0° |
| C18 | C17 | H13 | H14 | 119.3° | 120.1° |
| C17 | C18 | H15 | H16 | 121.7° | 120.0° |
| C18 | O4 | C19 | C20 | 158.3° | 180.0° |
| O4 | C18 | C17 | C16 | 50.8° | 180.0° |
| O4 | C18 | C17 | H13 | 69.4° | 60.0° |
| O4 | C18 | C17 | H14 | 171.0° | 60.1° |
| O4 | C18 | H15 | H16 | 121.7° | 120.1° |
| C18 | O4 | C19 | H17 | 81.7° | 60.0° |
| C18 | O4 | C19 | H18 | 38.3° | 60.0° |
| O4 | C19 | C20 | H17 | 120.0° | 120.0° |
| O4 | C19 | C20 | H18 | 120.0° | 120.0° |
| O4 | C19 | C20 | O5 | 48.7° | 65.0° |
| C19 | O4 | C18 | H15 | 38.7° | 60.0° |
| C19 | O4 | C18 | H16 | 82.4° | 60.0° |
| O4 | C19 | H17 | H18 | 120.0° | 120.0° |
| O4 | C19 | C20 | H19 | 71.1° | 175.0° |
| O4 | C19 | C20 | H20 | 168.5° | 55.0° |
| C19 | C20 | O5 | H19 | 119.8° | 119.9° |
| C19 | C20 | O5 | H20 | 119.8° | 120.0° |
| C19 | C20 | O5 | C21 | 109.8° | 180.0° |
| C20 | C19 | H17 | H18 | 120.0° | 120.0° |
| C19 | C20 | H19 | H20 | 120.6° | 120.0° |
| O3 | C16 | C17 | N3 | 178.1° | 180.0° |
| O3 | C16 | N3 | C15 | 6.4° | 0.0° |
| O3 | C16 | C17 | H13 | 179.5° | 120.0° |
| O3 | C16 | C17 | H14 | 61.0° | 120.0° |
| O3 | C16 | N3 | H70 | 173.6° | 180.0° |
| C17 | C16 | N3 | C15 | 175.6° | 180.0° |
| C16 | C17 | H13 | H14 | 119.3° | 120.0° |
| C16 | C17 | C18 | H15 | 68.6° | 60.0° |
| C16 | C17 | C18 | H16 | 170.3° | 60.0° |
| C17 | C16 | N3 | H70 | 4.5° | 0.0° |
| C16 | N3 | C15 | H70 | 180.0° | 180.0° |
| C16 | N3 | C15 | C14 | 108.6° | 155.0° |
| C16 | N3 | C15 | C52 | 128.7° | 85.0° |
| C16 | N3 | C15 | H12 | 9.1° | 35.0° |
| N3 | C16 | C17 | H13 | 1.4° | 60.0° |
| N3 | C16 | C17 | H14 | 120.9° | 60.0° |
| C20 | O5 | C21 | C22 | 77.5° | 180.0° |
| O5 | C20 | C19 | H17 | 168.7° | 55.0° |
| O5 | C20 | C19 | H18 | 71.3° | 175.0° |
| O5 | C20 | H19 | H20 | 120.6° | 120.0° |
| C20 | O5 | C21 | H21 | 162.7° | 60.0° |
| C20 | O5 | C21 | H22 | 42.3° | 60.0° |
| O1 | C12 | C13 | C11 | 114.7° | 118.1° |
| O1 | C12 | C13 | H9 | 125.5° | 123.9° |
| O1 | C12 | C11 | H9 | 124.2° | 123.9° |
| O1 | C12 | C13 | N2 | 80.1° | 155.0° |
| O1 | C12 | C11 | C10 | 78.0° | 153.6° |
| O1 | C12 | C11 | H7 | 41.0° | 88.1° |
| O1 | C12 | C11 | H8 | 163.0° | 35.2° |
| O1 | C12 | C13 | H10 | 161.0° | 86.1° |
| O1 | C12 | C13 | H11 | 38.8° | 36.2° |
| O5 | C21 | C22 | H21 | 119.8° | 120.0° |
| O5 | C21 | C22 | H22 | 119.8° | 120.0° |
| O5 | C21 | C22 | O6 | 165.0° | 65.0° |
| C21 | O5 | C20 | H19 | 10.0° | 60.0° |
| C21 | O5 | C20 | H20 | 130.3° | 60.0° |
| O5 | C21 | H21 | H22 | 120.7° | 120.0° |
| O5 | C21 | C22 | H23 | 45.3° | 175.0° |
| O5 | C21 | C22 | H24 | 75.2° | 55.0° |
| N3 | C15 | C14 | C52 | 121.8° | 120.0° |
| N3 | C15 | C14 | H12 | 118.4° | 120.0° |
| N3 | C15 | C52 | H12 | 120.4° | 120.0° |
| N3 | C15 | C14 | N2 | 141.3° | 146.3° |
| N3 | C15 | C14 | O2 | 40.4° | 33.6° |
| N3 | C15 | C52 | C55 | 69.6° | 59.9° |
| N3 | C15 | C52 | C54 | 49.8° | 179.9° |
| N3 | C15 | C52 | C53 | 170.0° | 60.1° |
| C13 | C12 | C11 | H9 | 119.6° | 118.0° |
| C12 | C13 | N2 | H10 | 118.9° | 118.9° |
| C12 | C13 | N2 | H11 | 118.9° | 118.8° |
| C12 | C13 | N2 | C14 | 159.0° | 155.9° |
| C12 | C13 | N2 | C10 | 18.4° | 24.0° |
| C13 | C12 | C11 | C10 | 38.2° | 35.4° |
| C13 | C12 | O1 | H1 | 180.0° | 61.5° |
| C13 | C12 | C11 | H7 | 157.2° | 153.8° |
| C13 | C12 | C11 | H8 | 80.9° | 83.0° |
| C12 | C13 | H10 | H11 | 123.2° | 122.3° |
| C11 | C12 | C13 | N2 | 34.6° | 36.9° |
| C12 | C11 | C10 | N2 | 26.7° | 22.2° |
| C12 | C11 | C10 | H7 | 119.0° | 118.4° |
| C12 | C11 | C10 | H8 | 119.0° | 118.5° |
| C12 | C11 | C10 | C9 | 150.5° | 97.3° |
| C11 | C12 | O1 | H1 | 68.0° | 173.7° |
| C12 | C11 | C10 | H6 | 90.9° | 141.8° |
| C12 | C11 | H7 | H8 | 122.9° | 123.3° |
| C11 | C12 | C13 | H10 | 84.2° | 155.8° |
| C11 | C12 | C13 | H11 | 153.6° | 81.9° |
| C13 | N2 | C14 | C15 | 0.4° | 5.4° |
| C13 | N2 | C14 | C10 | 177.2° | 180.0° |
| C13 | N2 | C14 | O2 | 177.8° | 174.6° |
| C13 | N2 | C10 | C11 | 5.1° | 1.0° |
| C13 | N2 | C10 | C9 | 122.8° | 120.4° |
| C13 | N2 | C10 | H6 | 111.8° | 118.5° |
| N2 | C13 | C12 | H9 | 154.4° | 81.1° |
| N2 | C13 | H10 | H11 | 123.2° | 122.2° |
| C14 | C15 | C52 | H12 | 120.0° | 120.0° |
| C15 | C14 | N2 | O2 | 178.3° | 180.0° |
| C15 | C14 | N2 | C10 | 176.8° | 174.6° |
| C14 | C15 | C52 | C55 | 170.8° | 179.9° |
| C14 | C15 | C52 | C54 | 69.8° | 60.1° |
| C14 | C15 | C52 | C53 | 50.4° | 59.9° |
| C14 | C15 | N3 | H70 | 71.4° | 25.0° |
| C52 | C15 | C14 | N2 | 96.9° | 93.7° |
| C52 | C15 | C14 | O2 | 81.4° | 86.3° |
| C15 | C52 | C55 | C54 | 119.2° | 120.0° |
| C15 | C52 | C55 | C53 | 121.9° | 120.0° |
| C15 | C52 | C54 | C53 | 121.7° | 120.0° |
| C15 | C52 | C53 | H55 | 180.0° | 60.0° |
| C15 | C52 | C53 | H56 | 60.0° | 180.0° |
| C15 | C52 | C53 | H57 | 60.0° | 60.0° |
| C15 | C52 | C54 | H58 | 180.0° | 64.8° |
| C15 | C52 | C54 | H59 | 60.0° | 175.3° |
| C15 | C52 | C54 | H60 | 60.0° | 55.2° |
| C15 | C52 | C55 | H61 | 180.0° | 59.9° |
| C15 | C52 | C55 | H62 | 60.0° | 180.0° |
| C15 | C52 | C55 | H63 | 60.0° | 60.0° |
| C52 | C15 | N3 | H70 | 51.3° | 95.0° |
| C21 | C22 | O6 | H23 | 119.7° | 120.0° |
| C21 | C22 | O6 | H24 | 119.8° | 120.0° |
| C21 | C22 | O6 | C23 | 121.8° | 180.0° |
| C22 | C21 | H21 | H22 | 120.6° | 119.9° |
| C21 | C22 | H23 | H24 | 120.7° | 120.0° |
| C14 | N2 | C10 | C11 | 177.3° | 179.0° |
| C14 | N2 | C10 | C9 | 59.5° | 59.5° |
| C14 | N2 | C10 | H6 | 65.9° | 61.5° |
| C14 | N2 | C13 | H10 | 82.1° | 37.0° |
| C14 | N2 | C13 | H11 | 40.1° | 85.2° |
| N2 | C14 | C15 | H12 | 22.9° | 26.3° |
| C10 | N2 | C14 | O2 | 4.9° | 5.5° |
| N2 | C10 | C11 | C9 | 123.8° | 119.5° |
| N2 | C10 | C11 | H6 | 117.6° | 119.6° |
| N2 | C10 | C9 | H6 | 125.8° | 121.1° |
| N2 | C10 | C9 | N1 | 146.1° | 179.6° |
| N2 | C10 | C9 | O | 39.0° | 0.3° |
| N2 | C10 | C11 | H7 | 145.7° | 140.6° |
| N2 | C10 | C11 | H8 | 92.3° | 96.3° |
| C10 | N2 | C13 | H10 | 100.5° | 143.0° |
| C10 | N2 | C13 | H11 | 137.3° | 94.8° |
| O2 | C14 | C15 | H12 | 158.8° | 153.7° |
| C11 | C10 | C9 | H6 | 118.5° | 121.0° |
| C11 | C10 | C9 | N1 | 98.2° | 61.7° |
| C11 | C10 | C9 | O | 76.7° | 118.2° |
| C10 | C11 | H7 | H8 | 122.8° | 123.1° |
| C10 | C11 | C12 | H9 | 157.8° | 82.6° |
| C10 | C9 | N1 | O | 174.9° | 179.9° |
| C10 | C9 | N1 | C8 | 165.9° | 180.0° |
| C9 | C10 | C11 | H7 | 90.5° | 21.2° |
| C9 | C10 | C11 | H8 | 31.5° | 144.2° |
| C10 | C9 | N1 | H69 | 14.1° | 0.1° |
| C55 | C52 | C54 | C53 | 118.9° | 120.0° |
| C55 | C52 | C15 | H12 | 50.8° | 60.1° |
| C55 | C52 | C53 | H55 | 59.3° | 180.0° |
| C55 | C52 | C53 | H56 | 179.3° | 60.0° |
| C55 | C52 | C53 | H57 | 60.7° | 60.0° |
| C55 | C52 | C54 | H58 | 60.6° | 55.3° |
| C55 | C52 | C54 | H59 | 59.4° | 64.7° |
| C55 | C52 | C54 | H60 | 179.4° | 175.3° |
| C52 | C55 | H61 | H62 | 120.0° | 120.0° |
| C52 | C55 | H61 | H63 | 120.0° | 120.0° |
| C52 | C55 | H62 | H63 | 120.0° | 120.0° |
| C22 | O6 | C23 | C24 | 143.0° | 180.0° |
| O6 | C22 | C21 | H21 | 75.2° | 175.0° |
| O6 | C22 | C21 | H22 | 45.2° | 55.0° |
| O6 | C22 | H23 | H24 | 120.7° | 119.9° |
| C22 | O6 | C23 | H25 | 97.1° | 60.0° |
| C22 | O6 | C23 | H26 | 23.2° | 60.0° |
| C54 | C52 | C15 | H12 | 170.2° | 60.0° |
| C54 | C52 | C53 | H55 | 59.7° | 60.0° |
| C54 | C52 | C53 | H56 | 60.3° | 60.0° |
| C54 | C52 | C53 | H57 | 179.7° | 180.0° |
| C52 | C54 | H58 | H59 | 120.0° | 120.0° |
| C52 | C54 | H58 | H60 | 120.0° | 120.0° |
| C52 | C54 | H59 | H60 | 120.0° | 120.0° |
| C54 | C52 | C55 | H61 | 60.8° | 180.0° |
| C54 | C52 | C55 | H62 | 179.2° | 60.0° |
| C54 | C52 | C55 | H63 | 59.2° | 60.0° |
| C53 | C52 | C15 | H12 | 69.6° | 180.0° |
| C52 | C53 | H55 | H56 | 120.0° | 120.0° |
| C52 | C53 | H55 | H57 | 120.0° | 120.0° |
| C52 | C53 | H56 | H57 | 120.0° | 120.1° |
| C53 | C52 | C54 | H58 | 58.3° | 175.2° |
| C53 | C52 | C54 | H59 | 178.2° | 55.3° |
| C53 | C52 | C54 | H60 | 61.7° | 64.8° |
| C53 | C52 | C55 | H61 | 58.0° | 60.0° |
| C53 | C52 | C55 | H62 | 62.0° | 60.0° |
| C53 | C52 | C55 | H63 | 178.1° | 180.0° |
| C9 | N1 | C8 | H69 | 180.0° | 179.9° |
| C9 | N1 | C8 | C7 | 81.5° | 180.0° |
| N1 | C9 | C10 | H6 | 20.3° | 59.3° |
| C9 | N1 | C8 | H67 | 39.4° | 60.0° |
| C9 | N1 | C8 | H68 | 157.6° | 60.1° |
| O | C9 | N1 | C8 | 8.9° | 0.1° |
| O | C9 | C10 | H6 | 164.8° | 120.8° |
| O | C9 | N1 | H69 | 171.0° | 180.0° |
| N1 | C8 | C7 | C56 | 25.0° | 90.0° |
| N1 | C8 | C7 | H67 | 120.9° | 120.0° |
| N1 | C8 | C7 | H68 | 120.8° | 120.0° |
| N1 | C8 | C7 | C6 | 160.5° | 90.3° |
| N1 | C8 | H67 | H68 | 117.3° | 120.0° |
| O6 | C23 | C24 | H25 | 119.8° | 120.0° |
| O6 | C23 | C24 | H26 | 119.8° | 120.0° |
| O6 | C23 | C24 | O7 | 77.6° | 65.0° |
| C23 | O6 | C22 | H23 | 2.0° | 59.9° |
| C23 | O6 | C22 | H24 | 118.5° | 60.0° |
| O6 | C23 | H25 | H26 | 120.5° | 120.0° |
| O6 | C23 | C24 | H27 | 162.2° | 175.0° |
| O6 | C23 | C24 | H28 | 42.6° | 55.0° |
| C23 | C24 | O7 | H27 | 120.2° | 120.0° |
| C23 | C24 | O7 | H28 | 120.2° | 120.1° |
| C23 | C24 | O7 | C25 | 82.4° | 180.0° |
| C24 | C23 | H25 | H26 | 120.5° | 120.0° |
| C23 | C24 | H27 | H28 | 119.4° | 120.1° |
| C57 | C56 | C7 | H64 | 180.0° | 179.9° |
| C57 | C56 | C7 | C8 | 171.6° | 180.0° |
| C56 | C57 | C4 | H65 | 180.0° | 180.0° |
| C57 | C56 | C7 | C6 | 3.0° | 0.4° |
| C56 | C57 | C4 | C3 | 176.5° | 180.0° |
| C56 | C57 | C4 | C5 | 2.2° | 0.3° |
| C56 | C7 | C8 | C6 | 174.5° | 179.6° |
| C7 | C56 | C57 | C4 | 0.4° | 0.1° |
| C56 | C7 | C6 | C5 | 3.0° | 0.3° |
| C7 | C56 | C57 | H65 | 179.6° | 180.0° |
| C56 | C7 | C6 | H66 | 177.0° | 179.7° |
| C56 | C7 | C8 | H67 | 145.9° | 150.0° |
| C56 | C7 | C8 | H68 | 95.8° | 29.9° |
| C8 | C7 | C6 | C5 | 171.7° | 180.0° |
| C8 | C7 | C56 | H64 | 8.4° | 0.1° |
| C8 | C7 | C6 | H66 | 8.3° | 0.0° |
| C7 | C8 | H67 | H68 | 117.3° | 120.0° |
| C7 | C8 | N1 | H69 | 98.5° | 0.1° |
| C57 | C4 | C3 | C5 | 178.7° | 179.7° |
| C57 | C4 | C3 | S | 45.7° | 47.2° |
| C57 | C4 | C5 | C6 | 2.2° | 0.3° |
| C57 | C4 | C3 | C1 | 140.6° | 132.8° |
| C57 | C4 | C5 | H52 | 177.8° | 179.8° |
| C4 | C57 | C56 | H64 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | H66 | 180.0° | 180.0° |
| C7 | C6 | C5 | H52 | 179.5° | 179.9° |
| C6 | C7 | C56 | H64 | 177.0° | 179.7° |
| C6 | C7 | C8 | H67 | 39.6° | 29.7° |
| C6 | C7 | C8 | H68 | 78.7° | 149.7° |
| C24 | O7 | C25 | C26 | 127.2° | 180.0° |
| O7 | C24 | C23 | H25 | 42.2° | 175.0° |
| O7 | C24 | C23 | H26 | 162.6° | 55.0° |
| O7 | C24 | H27 | H28 | 119.4° | 119.9° |
| C24 | O7 | C25 | H29 | 7.2° | 60.0° |
| C24 | O7 | C25 | H30 | 112.7° | 60.0° |
| O7 | C25 | C26 | H29 | 120.0° | 120.0° |
| O7 | C25 | C26 | H30 | 120.0° | 120.0° |
| O7 | C25 | C26 | N4 | 106.2° | 65.0° |
| C25 | O7 | C24 | H27 | 157.4° | 60.0° |
| C25 | O7 | C24 | H28 | 37.8° | 59.9° |
| O7 | C25 | H29 | H30 | 119.9° | 120.0° |
| O7 | C25 | C26 | H31 | 133.5° | 175.0° |
| O7 | C25 | C26 | H32 | 14.1° | 55.0° |
| C4 | C3 | S | C1 | 174.9° | 180.0° |
| C4 | C3 | S | C2 | 173.2° | 179.8° |
| C3 | C4 | C5 | C6 | 176.5° | 180.0° |
| C4 | C3 | C1 | N | 172.0° | 180.0° |
| C4 | C3 | C1 | C | 11.2° | 0.3° |
| C3 | C4 | C5 | H52 | 3.5° | 0.0° |
| C3 | C4 | C57 | H65 | 3.5° | 0.0° |
| C5 | C4 | C3 | S | 135.6° | 132.6° |
| C4 | C5 | C6 | H52 | 180.0° | 180.0° |
| C5 | C4 | C3 | C1 | 38.0° | 47.5° |
| C5 | C4 | C57 | H65 | 177.8° | 179.7° |
| C4 | C5 | C6 | H66 | 179.5° | 180.0° |
| C25 | C26 | N4 | H31 | 120.3° | 119.9° |
| C25 | C26 | N4 | H32 | 120.3° | 120.0° |
| C25 | C26 | N4 | C27 | 56.8° | 180.0° |
| C26 | C25 | H29 | H30 | 119.9° | 120.0° |
| C25 | C26 | H31 | H32 | 119.0° | 120.0° |
| C25 | C26 | N4 | H71 | 123.2° | 0.0° |
| C3 | S | C2 | N | 1.0° | 0.3° |
| S | C3 | C1 | N | 2.1° | 0.1° |
| S | C3 | C1 | C | 174.7° | 179.8° |
| C3 | S | C2 | H2 | 179.0° | 179.9° |
| C2 | S | C3 | C1 | 1.7° | 0.1° |
| S | C2 | N | H2 | 180.0° | 179.6° |
| S | C2 | N | C1 | 0.0° | 0.4° |
| C3 | C1 | N | C2 | 1.4° | 0.3° |
| C3 | C1 | N | C | 177.1° | 179.7° |
| C3 | C1 | C | H3 | 176.7° | 94.2° |
| C3 | C1 | C | H4 | 63.3° | 25.8° |
| C3 | C1 | C | H5 | 56.7° | 145.8° |
| O8 | C27 | N4 | C26 | 4.8° | 0.0° |
| O8 | C27 | C28 | C51 | 9.8° | 179.7° |
| O8 | C27 | N4 | C28 | 178.7° | 179.9° |
| O8 | C27 | C28 | C29 | 170.1° | 0.0° |
| O8 | C27 | N4 | H71 | 175.2° | 180.0° |
| C2 | N | C1 | C | 175.7° | 180.0° |
| C1 | N | C2 | H2 | 180.0° | 180.0° |
| N | C1 | C | H3 | 0.0° | 85.5° |
| N | C1 | C | H4 | 120.0° | 154.5° |
| N | C1 | C | H5 | 120.0° | 34.5° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.1° |
| C26 | N4 | C27 | H71 | 180.0° | 180.0° |
| C26 | N4 | C27 | C28 | 173.9° | 180.0° |
| N4 | C26 | C25 | H29 | 13.9° | 175.0° |
| N4 | C26 | C25 | H30 | 133.8° | 55.0° |
| N4 | C26 | H31 | H32 | 119.0° | 120.1° |
| C50 | C51 | C28 | H54 | 180.0° | 179.5° |
| C50 | C51 | C28 | C27 | 179.0° | 179.8° |
| C51 | C50 | C31 | H53 | 180.0° | 179.8° |
| C50 | C51 | C28 | C29 | 0.9° | 0.5° |
| C51 | C50 | C31 | C32 | 179.2° | 179.8° |
| C51 | C50 | C31 | C30 | 0.2° | 0.2° |
| C51 | C28 | C27 | N4 | 169.0° | 0.3° |
| C51 | C28 | C27 | C29 | 179.9° | 179.7° |
| C28 | C51 | C50 | C31 | 0.7° | 0.5° |
| C51 | C28 | C29 | C30 | 0.3° | 0.2° |
| C51 | C28 | C29 | H33 | 179.7° | 179.7° |
| C28 | C51 | C50 | H53 | 179.3° | 179.7° |
| N4 | C27 | C28 | C29 | 11.2° | 180.0° |
| C27 | N4 | C26 | H31 | 63.6° | 60.1° |
| C27 | N4 | C26 | H32 | 177.1° | 60.0° |
| C27 | C28 | C29 | C30 | 179.6° | 179.9° |
| C27 | C28 | C29 | H33 | 0.4° | 0.1° |
| C27 | C28 | C51 | H54 | 1.0° | 0.3° |
| C28 | C27 | N4 | H71 | 6.1° | 0.1° |
| C50 | C31 | C32 | C33 | 10.1° | 179.7° |
| C50 | C31 | C32 | C30 | 179.4° | 180.0° |
| C50 | C31 | C30 | C29 | 0.8° | 0.1° |
| C50 | C31 | C32 | C49 | 168.9° | 0.0° |
| C50 | C31 | C30 | H34 | 179.2° | 180.0° |
| C31 | C50 | C51 | H54 | 179.3° | 180.0° |
| C28 | C29 | C30 | C31 | 0.6° | 0.1° |
| C28 | C29 | C30 | H33 | 180.0° | 180.0° |
| C28 | C29 | C30 | H34 | 179.4° | 180.0° |
| C29 | C28 | C51 | H54 | 179.1° | 180.0° |
| C34 | C33 | C32 | H35 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 179.2° | 180.0° |
| C33 | C34 | C35 | H36 | 180.0° | 180.0° |
| C34 | C33 | C32 | C49 | 1.8° | 0.3° |
| C33 | C34 | C35 | N5 | 173.5° | 180.0° |
| C33 | C34 | C35 | C41 | 2.5° | 0.1° |
| C33 | C32 | C31 | C49 | 179.0° | 179.7° |
| C33 | C32 | C31 | C30 | 170.5° | 0.3° |
| C32 | C33 | C34 | C35 | 0.2° | 0.0° |
| C33 | C32 | C49 | C41 | 0.7° | 0.6° |
| C32 | C33 | C34 | H36 | 179.8° | 179.9° |
| C33 | C32 | C49 | H51 | 179.3° | 179.7° |
| C32 | C31 | C30 | C29 | 178.5° | 179.9° |
| C31 | C32 | C49 | C41 | 179.7° | 179.8° |
| C32 | C31 | C30 | H34 | 1.5° | 0.0° |
| C31 | C32 | C33 | H35 | 0.8° | 0.1° |
| C31 | C32 | C49 | H51 | 0.3° | 0.0° |
| C32 | C31 | C50 | H53 | 0.8° | 0.0° |
| C31 | C30 | C29 | H34 | 180.0° | 179.9° |
| C30 | C31 | C32 | C49 | 10.5° | 180.0° |
| C31 | C30 | C29 | H33 | 179.4° | 180.0° |
| C30 | C31 | C50 | H53 | 179.8° | 180.0° |
| C34 | C35 | N5 | C36 | 15.0° | 60.0° |
| C34 | C35 | N5 | C41 | 176.1° | 179.9° |
| C34 | C35 | C41 | C49 | 3.7° | 0.3° |
| C34 | C35 | N5 | C40 | 115.5° | 63.8° |
| C34 | C35 | C41 | N7 | 172.2° | 180.0° |
| C35 | C34 | C33 | H35 | 179.8° | 180.0° |
| C32 | C49 | C41 | C35 | 2.0° | 0.6° |
| C32 | C49 | C41 | H51 | 180.0° | 179.7° |
| C32 | C49 | C41 | N7 | 174.0° | 179.7° |
| C49 | C32 | C33 | H35 | 178.2° | 179.8° |
| N5 | C36 | C37 | H37 | 120.1° | 120.0° |
| N5 | C36 | C37 | H38 | 120.1° | 120.0° |
| C36 | N5 | C35 | C40 | 130.5° | 123.7° |
| C36 | N5 | C35 | C41 | 168.9° | 120.1° |
| N5 | C36 | C37 | N6 | 60.2° | 58.4° |
| C36 | N5 | C40 | C39 | 56.9° | 59.3° |
| N5 | C36 | H37 | H38 | 119.7° | 120.1° |
| N5 | C36 | C37 | H39 | 179.5° | 178.3° |
| N5 | C36 | C37 | H40 | 60.0° | 61.5° |
| C36 | N5 | C40 | H46 | 177.1° | 60.6° |
| C36 | N5 | C40 | H47 | 63.3° | 179.3° |
| C37 | C36 | N5 | C35 | 167.5° | 176.8° |
| C37 | C36 | N5 | C40 | 59.2° | 59.4° |
| C36 | C37 | N6 | H39 | 120.2° | 119.9° |
| C36 | C37 | N6 | H40 | 120.2° | 120.0° |
| C36 | C37 | N6 | C39 | 57.9° | 59.3° |
| C36 | C37 | N6 | C38 | 179.8° | 176.8° |
| C37 | C36 | H37 | H38 | 119.6° | 120.0° |
| C36 | C37 | H39 | H40 | 119.4° | 120.1° |
| N5 | C35 | C41 | C49 | 172.6° | 179.7° |
| N5 | C35 | C41 | N7 | 11.5° | 0.1° |
| C35 | N5 | C40 | C39 | 169.7° | 176.9° |
| N5 | C35 | C34 | H36 | 6.5° | 0.0° |
| C35 | N5 | C36 | H37 | 72.4° | 56.9° |
| C35 | N5 | C36 | H38 | 47.4° | 63.2° |
| C35 | N5 | C40 | H46 | 49.5° | 63.2° |
| C35 | N5 | C40 | H47 | 70.2° | 56.9° |
| C35 | C41 | C49 | N7 | 176.0° | 179.7° |
| C41 | C35 | N5 | C40 | 60.6° | 116.2° |
| C35 | C41 | N7 | C42 | 127.9° | 151.3° |
| C41 | C35 | C34 | H36 | 177.5° | 179.9° |
| C35 | C41 | C49 | H51 | 178.0° | 179.7° |
| C35 | C41 | N7 | H73 | 52.2° | 28.8° |
| C49 | C41 | N7 | C42 | 56.2° | 28.4° |
| C49 | C41 | N7 | H73 | 123.8° | 151.5° |
| N5 | C40 | C39 | H46 | 120.2° | 120.0° |
| N5 | C40 | C39 | H47 | 120.2° | 120.0° |
| N5 | C40 | C39 | N6 | 55.7° | 58.4° |
| C40 | N5 | C36 | H37 | 60.9° | 179.3° |
| C40 | N5 | C36 | H38 | 179.3° | 60.7° |
| N5 | C40 | C39 | H44 | 64.6° | 61.5° |
| N5 | C40 | C39 | H45 | 175.9° | 178.4° |
| N5 | C40 | H46 | H47 | 119.4° | 120.1° |
| C41 | N7 | C42 | O9 | 8.0° | 3.6° |
| C41 | N7 | C42 | H73 | 180.0° | 179.9° |
| C41 | N7 | C42 | C43 | 163.3° | 176.3° |
| N7 | C41 | C49 | H51 | 6.0° | 0.0° |
| C37 | N6 | C39 | C40 | 55.6° | 59.3° |
| C37 | N6 | C39 | C38 | 121.8° | 123.9° |
| N6 | C37 | C36 | H37 | 59.9° | 178.4° |
| N6 | C37 | C36 | H38 | 179.6° | 61.6° |
| N6 | C37 | H39 | H40 | 119.4° | 120.1° |
| C37 | N6 | C38 | H41 | 180.0° | 60.0° |
| C37 | N6 | C38 | H42 | 60.0° | 180.0° |
| C37 | N6 | C38 | H43 | 60.0° | 60.0° |
| C37 | N6 | C39 | H44 | 64.7° | 60.6° |
| C37 | N6 | C39 | H45 | 175.8° | 179.3° |
| C40 | C39 | N6 | H44 | 120.3° | 119.9° |
| C40 | C39 | N6 | H45 | 120.2° | 120.1° |
| C40 | C39 | N6 | C38 | 177.3° | 176.8° |
| C40 | C39 | H44 | H45 | 119.2° | 120.1° |
| C39 | C40 | H46 | H47 | 119.5° | 120.0° |
| C39 | N6 | C37 | H39 | 178.2° | 179.2° |
| C39 | N6 | C37 | H40 | 62.3° | 60.6° |
| C39 | N6 | C38 | H41 | 58.4° | 63.9° |
| C39 | N6 | C38 | H42 | 178.4° | 56.1° |
| C39 | N6 | C38 | H43 | 61.6° | 176.2° |
| N6 | C39 | H44 | H45 | 119.2° | 120.1° |
| N6 | C39 | C40 | H46 | 175.9° | 61.6° |
| N6 | C39 | C40 | H47 | 64.5° | 178.4° |
| C38 | N6 | C37 | H39 | 60.0° | 56.8° |
| C38 | N6 | C37 | H40 | 59.6° | 63.3° |
| N6 | C38 | H41 | H42 | 120.0° | 120.0° |
| N6 | C38 | H41 | H43 | 120.0° | 120.0° |
| N6 | C38 | H42 | H43 | 120.0° | 120.1° |
| C38 | N6 | C39 | H44 | 57.1° | 63.3° |
| C38 | N6 | C39 | H45 | 62.4° | 56.8° |
| O9 | C42 | N7 | C43 | 171.3° | 179.9° |
| O9 | C42 | C43 | C44 | 122.9° | 180.0° |
| O9 | C42 | C43 | C47 | 58.8° | 0.2° |
| O9 | C42 | N7 | H73 | 172.0° | 176.3° |
| N7 | C42 | C43 | C44 | 48.6° | 0.1° |
| N7 | C42 | C43 | C47 | 129.7° | 179.7° |
| C42 | C43 | C44 | C47 | 178.4° | 179.8° |
| C42 | C43 | C47 | C48 | 0.1° | 0.1° |
| C42 | C43 | C44 | N8 | 179.0° | 180.0° |
| C42 | C43 | C47 | C46 | 178.0° | 180.0° |
| C42 | C43 | C44 | H49 | 0.9° | 0.1° |
| C43 | C42 | N7 | H73 | 16.7° | 3.8° |
| F1 | C48 | F | C47 | 120.2° | 120.0° |
| F1 | C48 | F | F2 | 115.7° | 120.0° |
| F1 | C48 | C47 | C43 | 47.1° | 60.0° |
| F1 | C48 | C47 | F2 | 125.0° | 120.0° |
| F1 | C48 | C47 | C46 | 130.8° | 120.0° |
| F | C48 | C47 | C43 | 68.5° | 60.0° |
| F | C48 | C47 | F2 | 119.4° | 120.0° |
| F | C48 | C47 | C46 | 113.6° | 120.0° |
| C44 | C43 | C47 | C48 | 178.2° | 179.7° |
| C43 | C44 | N8 | H49 | 180.0° | 180.0° |
| C44 | C43 | C47 | C46 | 0.3° | 0.2° |
| C43 | C44 | N8 | C45 | 0.1° | 0.1° |
| C43 | C47 | C48 | C46 | 177.9° | 179.9° |
| C43 | C47 | C48 | F2 | 172.1° | 180.0° |
| C47 | C43 | C44 | N8 | 0.7° | 0.2° |
| C43 | C47 | C46 | C45 | 1.8° | 0.0° |
| C47 | C43 | C44 | H49 | 179.3° | 179.8° |
| C43 | C47 | C46 | H50 | 178.3° | 180.0° |
| C48 | C47 | C46 | C45 | 179.8° | 180.0° |
| C48 | C47 | C46 | H50 | 0.3° | 0.1° |
| F2 | C48 | C47 | C46 | 5.8° | 0.0° |
| C44 | N8 | C45 | C46 | 1.5° | 0.3° |
| C44 | N8 | C45 | O10 | 177.1° | 180.0° |
| C47 | C46 | C45 | N8 | 2.5° | 0.3° |
| C47 | C46 | C45 | H50 | 180.0° | 180.0° |
| C47 | C46 | C45 | O10 | 176.1° | 180.0° |
| N8 | C45 | C46 | O10 | 178.6° | 179.7° |
| C45 | N8 | C44 | H49 | 179.9° | 180.0° |
| N8 | C45 | C46 | H50 | 177.5° | 179.8° |
| N8 | C45 | O10 | H48 | 0.0° | 90.3° |
| C46 | C45 | O10 | H48 | 178.7° | 90.0° |
| O10 | C45 | C46 | H50 | 3.9° | 0.1° |
| H1 | O1 | C12 | H9 | 55.4° | 62.4° |
| H3 | C | H4 | H5 | 120.0° | 119.9° |
| H6 | C10 | C11 | H7 | 28.2° | 99.8° |
| H6 | C10 | C11 | H8 | 150.1° | 23.3° |
| H7 | C11 | C12 | H9 | 83.2° | 35.8° |
| H8 | C11 | C12 | H9 | 38.8° | 159.0° |
| H9 | C12 | C13 | H10 | 35.5° | 37.8° |
| H9 | C12 | C13 | H11 | 86.7° | 160.1° |
| H12 | C15 | N3 | H70 | 170.9° | 145.0° |
| H13 | C17 | C18 | H15 | 171.2° | 60.0° |
| H13 | C17 | C18 | H16 | 50.0° | 180.0° |
| H14 | C17 | C18 | H15 | 51.6° | 179.9° |
| H14 | C17 | C18 | H16 | 69.5° | 60.0° |
| H17 | C19 | C20 | H19 | 48.9° | 65.0° |
| H17 | C19 | C20 | H20 | 71.5° | 175.0° |
| H18 | C19 | C20 | H19 | 168.9° | 55.1° |
| H18 | C19 | C20 | H20 | 48.5° | 65.0° |
| H21 | C21 | C22 | H23 | 165.1° | 54.9° |
| H21 | C21 | C22 | H24 | 44.6° | 65.0° |
| H22 | C21 | C22 | H23 | 74.5° | 65.0° |
| H22 | C21 | C22 | H24 | 165.0° | 175.0° |
| H25 | C23 | C24 | H27 | 78.0° | 55.0° |
| H25 | C23 | C24 | H28 | 162.4° | 65.0° |
| H26 | C23 | C24 | H27 | 42.3° | 65.0° |
| H26 | C23 | C24 | H28 | 77.2° | 175.0° |
| H29 | C25 | C26 | H31 | 106.5° | 55.0° |
| H29 | C25 | C26 | H32 | 134.2° | 65.0° |
| H30 | C25 | C26 | H31 | 13.4° | 65.0° |
| H30 | C25 | C26 | H32 | 105.9° | 175.0° |
| H31 | C26 | N4 | H71 | 116.5° | 120.0° |
| H32 | C26 | N4 | H71 | 2.9° | 120.0° |
| H33 | C29 | C30 | H34 | 0.6° | 0.1° |
| H35 | C33 | C34 | H36 | 0.2° | 0.0° |
| H37 | C36 | C37 | H39 | 60.4° | 61.7° |
| H37 | C36 | C37 | H40 | 179.9° | 58.4° |
| H38 | C36 | C37 | H39 | 59.4° | 58.3° |
| H38 | C36 | C37 | H40 | 60.2° | 178.5° |
| H41 | C38 | H42 | H43 | 120.0° | 119.9° |
| H44 | C39 | C40 | H46 | 55.6° | 178.5° |
| H44 | C39 | C40 | H47 | 175.3° | 58.5° |
| H45 | C39 | C40 | H46 | 63.9° | 58.5° |
| H45 | C39 | C40 | H47 | 55.8° | 61.6° |
| H52 | C5 | C6 | H66 | 0.5° | 0.0° |
| H53 | C50 | C51 | H54 | 0.7° | 0.2° |
| H55 | C53 | H56 | H57 | 120.0° | 119.9° |
| H58 | C54 | H59 | H60 | 120.0° | 120.1° |
| H61 | C55 | H62 | H63 | 120.0° | 120.0° |
| H64 | C56 | C57 | H65 | 0.3° | 0.0° |
| H67 | C8 | N1 | H69 | 140.6° | 119.9° |
| H68 | C8 | N1 | H69 | 22.3° | 120.0° |
