PRD_002517
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.18Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H3 | sing | 0.98Å | 1.00Å | |
| C3 | C4 | sing | 1.50Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.23Å | 1.19Å | |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | O3 | sing | 1.36Å | 1.40Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N2 | C12 | sing | 1.46Å | 1.46Å | |
| N2 | H12 | sing | 1.00Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.52Å | 1.53Å | |
| C12 | H13 | sing | 1.11Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.19Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | C15 | sing | 1.48Å | 1.46Å | |
| N3 | H17 | sing | 0.98Å | 1.00Å | |
| C15 | C16 | sing | 1.50Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H18 | sing | 1.10Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.19Å | |
| C17 | C18 | sing | 1.51Å | 1.56Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | O6 | sing | 1.36Å | 1.41Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| N4 | C24 | sing | 1.48Å | 1.47Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C27 | sing | 1.51Å | 1.54Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | O7 | sing | 1.43Å | 1.40Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| O7 | H32 | sing | 0.97Å | 0.95Å | |
| C27 | O8 | doub | 1.21Å | 1.18Å | |
| N5 | C28 | sing | 1.48Å | 1.47Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.19Å | |
| C30 | O10 | sing | 1.43Å | 1.40Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| O10 | H36 | sing | 0.97Å | 0.95Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| N6 | C32 | sing | 1.48Å | 1.45Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.54Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | O11 | doub | 1.21Å | 1.19Å | |
| C34 | S1 | sing | 1.81Å | 1.84Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| N7 | C35 | sing | 1.47Å | 1.46Å | |
| N7 | H44 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.55Å | |
| C35 | C37 | sing | 1.53Å | 1.52Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | O12 | doub | 1.21Å | 1.19Å | |
| C37 | O13 | sing | 1.43Å | 1.40Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| O13 | H47 | sing | 0.97Å | 0.95Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C38 | H50 | sing | 1.09Å | 1.10Å | |
| N8 | C39 | sing | 1.47Å | 1.44Å | |
| N8 | H51 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.55Å | |
| C39 | C41 | sing | 1.53Å | 1.52Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C40 | O14 | doub | 1.21Å | 1.19Å | |
| C41 | C42 | sing | 1.51Å | 1.56Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C41 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | H55 | sing | 1.08Å | 1.08Å | |
| C44 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | H56 | sing | 1.08Å | 1.08Å | |
| C45 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | H57 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | H58 | sing | 1.08Å | 1.08Å | |
| C47 | H59 | sing | 1.08Å | 1.08Å | |
| O17 | C51 | sing | 1.42Å | 1.41Å | |
| O17 | C66 | sing | 1.37Å | 1.52Å | |
| O16 | C65 | sing | 1.36Å | 1.41Å | |
| C48 | N9 | sing | 1.46Å | 1.51Å | |
| C48 | C51 | sing | 1.50Å | 1.43Å | |
| C48 | C49 | sing | 1.54Å | 1.64Å | |
| C51 | C52 | sing | 1.54Å | 1.54Å | |
| C49 | C50 | sing | 1.53Å | 1.51Å | |
| C66 | C65 | doub | 1.39Å | 1.43Å | Aromatic |
| C66 | C61 | sing | 1.39Å | 1.36Å | Aromatic |
| C65 | C64 | sing | 1.40Å | 1.39Å | Aromatic |
| C52 | C56 | sing | 1.51Å | 1.67Å | |
| C52 | C61 | sing | 1.49Å | 1.41Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| C56 | C57 | sing | 1.54Å | 1.66Å | |
| C61 | C62 | doub | 1.38Å | 1.33Å | Aromatic |
| C64 | C63 | doub | 1.39Å | 1.41Å | Aromatic |
| C50 | C53 | sing | 1.53Å | 1.53Å | |
| C53 | O15 | sing | 1.43Å | 1.41Å | |
| C53 | C54 | sing | 1.53Å | 1.63Å | |
| C62 | C63 | sing | 1.38Å | 1.44Å | Aromatic |
| C62 | C55 | sing | 1.49Å | 1.73Å | |
| C57 | N10 | sing | 1.47Å | 1.37Å | |
| N10 | C54 | sing | 1.47Å | 1.26Å | |
| N10 | C58 | sing | 1.47Å | 1.33Å | |
| C54 | C55 | sing | 1.53Å | 1.75Å | |
| C59 | C58 | sing | 1.53Å | 1.56Å | |
| C59 | C60 | sing | 1.53Å | 1.33Å | |
| C48 | H60 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.09Å | 1.10Å | |
| C49 | H62 | sing | 1.09Å | 1.10Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| C54 | H66 | sing | 1.09Å | 1.10Å | |
| C55 | H67 | sing | 1.09Å | 1.10Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| C56 | H69 | sing | 1.09Å | 1.10Å | |
| C56 | H70 | sing | 1.09Å | 1.10Å | |
| C57 | H71 | sing | 1.09Å | 1.10Å | |
| C57 | H72 | sing | 1.09Å | 1.10Å | |
| C58 | H73 | sing | 1.09Å | 1.10Å | |
| C58 | H74 | sing | 1.09Å | 1.10Å | |
| C59 | H75 | sing | 1.09Å | 1.10Å | |
| C59 | H76 | sing | 1.09Å | 1.10Å | |
| C60 | H77 | sing | 1.09Å | 1.10Å | |
| C60 | H78 | sing | 1.09Å | 1.10Å | |
| C60 | H79 | sing | 1.09Å | 1.10Å | |
| C63 | H80 | sing | 1.08Å | 1.08Å | |
| C64 | H81 | sing | 1.08Å | 1.08Å | |
| N9 | H82 | sing | 0.97Å | 1.00Å | |
| O15 | H83 | sing | 0.97Å | 0.95Å | |
| O16 | H84 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.34Å | 1.49Å | |
| C2 | S1 | sing | 1.81Å | 1.84Å | |
| C4 | N2 | sing | 1.34Å | 1.49Å | |
| C13 | N3 | sing | 1.37Å | 1.48Å | |
| C16 | N4 | sing | 1.36Å | 1.48Å | |
| C27 | N5 | sing | 1.37Å | 1.49Å | |
| C29 | N6 | sing | 1.36Å | 1.48Å | |
| C33 | N7 | sing | 1.35Å | 1.49Å | |
| C36 | N8 | sing | 1.35Å | 1.50Å | |
| C40 | N9 | sing | 1.35Å | 1.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.7° | 118.7° |
| O1 | C1 | N1 | 121.4° | 122.0° |
| C1 | C2 | H1 | 109.1° | 109.1° |
| C1 | C2 | H2 | 109.1° | 109.4° |
| C2 | C1 | N1 | 119.9° | 119.3° |
| C1 | C2 | S1 | 111.1° | 109.3° |
| H1 | C2 | H2 | 109.5° | 109.7° |
| H1 | C2 | S1 | 109.1° | 109.5° |
| H2 | C2 | S1 | 109.0° | 109.7° |
| C3 | N1 | H3 | 117.7° | 118.6° |
| N1 | C3 | C4 | 110.6° | 110.4° |
| N1 | C3 | C5 | 112.0° | 108.8° |
| N1 | C3 | H4 | 106.9° | 107.3° |
| C3 | N1 | C1 | 124.5° | 122.5° |
| H3 | N1 | C1 | 117.8° | 119.0° |
| C4 | C3 | C5 | 114.7° | 111.3° |
| C4 | C3 | H4 | 106.0° | 110.0° |
| C3 | C4 | O2 | 118.1° | 117.8° |
| C3 | C4 | N2 | 121.4° | 125.9° |
| C5 | C3 | H4 | 106.0° | 109.0° |
| C3 | C5 | C6 | 116.4° | 109.5° |
| C3 | C5 | H5 | 107.7° | 109.5° |
| C3 | C5 | H6 | 107.7° | 109.5° |
| O2 | C4 | N2 | 120.5° | 116.2° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C6 | C5 | H6 | 107.7° | 109.5° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | C8 | 120.0° | 119.9° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| C7 | C6 | C8 | 119.3° | 120.1° |
| C6 | C7 | C9 | 120.6° | 120.1° |
| C6 | C7 | H7 | 119.7° | 119.9° |
| C6 | C8 | C10 | 120.5° | 120.1° |
| C6 | C8 | H8 | 119.7° | 119.9° |
| C9 | C7 | H7 | 119.7° | 120.0° |
| C7 | C9 | C11 | 119.7° | 119.9° |
| C7 | C9 | H9 | 120.2° | 120.0° |
| C10 | C8 | H8 | 119.7° | 120.0° |
| C8 | C10 | C11 | 119.7° | 120.0° |
| C8 | C10 | H10 | 120.1° | 120.0° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C9 | C11 | C10 | 120.2° | 119.9° |
| C9 | C11 | O3 | 120.0° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | O3 | 119.8° | 120.1° |
| C11 | O3 | H11 | 109.5° | 114.0° |
| C12 | N2 | H12 | 117.8° | 117.3° |
| N2 | C12 | C13 | 107.6° | 110.7° |
| N2 | C12 | C14 | 111.0° | 113.3° |
| N2 | C12 | H13 | 110.9° | 107.9° |
| C12 | N2 | C4 | 124.4° | 126.1° |
| H12 | N2 | C4 | 117.8° | 116.6° |
| C13 | C12 | C14 | 107.5° | 110.8° |
| C13 | C12 | H13 | 109.9° | 106.6° |
| C12 | C13 | O4 | 119.4° | 120.3° |
| C12 | C13 | N3 | 121.2° | 117.8° |
| C14 | C12 | H13 | 109.9° | 107.3° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| O4 | C13 | N3 | 119.4° | 122.0° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| C15 | N3 | H17 | 121.0° | 121.0° |
| N3 | C15 | C16 | 110.7° | 110.0° |
| N3 | C15 | C17 | 109.2° | 110.8° |
| N3 | C15 | H18 | 109.3° | 108.5° |
| C15 | N3 | C13 | 117.9° | 118.1° |
| H17 | N3 | C13 | 121.0° | 120.9° |
| C16 | C15 | C17 | 110.9° | 110.8° |
| C16 | C15 | H18 | 108.3° | 108.3° |
| C15 | C16 | O5 | 119.9° | 120.5° |
| C15 | C16 | N4 | 120.1° | 119.5° |
| C17 | C15 | H18 | 108.4° | 108.4° |
| C15 | C17 | C18 | 111.0° | 109.5° |
| C15 | C17 | H19 | 109.1° | 109.5° |
| C15 | C17 | H20 | 109.1° | 109.5° |
| O5 | C16 | N4 | 119.9° | 120.0° |
| C18 | C17 | H19 | 109.1° | 109.4° |
| C18 | C17 | H20 | 109.1° | 109.5° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | C20 | 119.8° | 119.9° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| C19 | C18 | C20 | 120.1° | 120.1° |
| C18 | C19 | C21 | 119.9° | 120.1° |
| C18 | C19 | H21 | 120.1° | 119.9° |
| C18 | C20 | C22 | 119.9° | 120.1° |
| C18 | C20 | H22 | 120.1° | 120.0° |
| C21 | C19 | H21 | 120.1° | 120.0° |
| C19 | C21 | C23 | 120.0° | 119.9° |
| C19 | C21 | H23 | 120.0° | 120.0° |
| C22 | C20 | H22 | 120.0° | 120.0° |
| C20 | C22 | C23 | 120.0° | 120.0° |
| C20 | C22 | H24 | 120.0° | 120.1° |
| C23 | C21 | H23 | 120.0° | 120.1° |
| C21 | C23 | C22 | 120.1° | 119.9° |
| C21 | C23 | O6 | 119.9° | 120.0° |
| C23 | C22 | H24 | 120.0° | 120.0° |
| C22 | C23 | O6 | 119.9° | 120.1° |
| C23 | O6 | H25 | 109.5° | 114.0° |
| C24 | N4 | H26 | 120.1° | 121.1° |
| N4 | C24 | C25 | 111.3° | 109.4° |
| N4 | C24 | C27 | 109.2° | 109.4° |
| N4 | C24 | H27 | 109.2° | 109.7° |
| C24 | N4 | C16 | 119.8° | 116.9° |
| H26 | N4 | C16 | 120.1° | 122.1° |
| C25 | C24 | C27 | 110.3° | 109.4° |
| C25 | C24 | H27 | 108.4° | 109.4° |
| C24 | C25 | C26 | 109.9° | 109.4° |
| C24 | C25 | O7 | 109.4° | 109.5° |
| C24 | C25 | H28 | 108.7° | 109.5° |
| C27 | C24 | H27 | 108.3° | 109.6° |
| C24 | C27 | O8 | 119.4° | 120.6° |
| C24 | C27 | N5 | 121.4° | 118.2° |
| C26 | C25 | O7 | 109.8° | 109.5° |
| C26 | C25 | H28 | 108.5° | 109.5° |
| C25 | C26 | H29 | 109.5° | 109.5° |
| C25 | C26 | H30 | 109.5° | 109.4° |
| C25 | C26 | H31 | 109.5° | 109.5° |
| O7 | C25 | H28 | 110.5° | 109.5° |
| C25 | O7 | H32 | 109.5° | 114.0° |
| H29 | C26 | H30 | 109.4° | 109.5° |
| H29 | C26 | H31 | 109.5° | 109.5° |
| H30 | C26 | H31 | 109.5° | 109.4° |
| O8 | C27 | N5 | 119.2° | 121.2° |
| C28 | N5 | H33 | 120.6° | 122.1° |
| N5 | C28 | C29 | 111.6° | 108.6° |
| N5 | C28 | C30 | 108.8° | 109.5° |
| N5 | C28 | H34 | 109.8° | 110.2° |
| C28 | N5 | C27 | 118.9° | 116.0° |
| H33 | N5 | C27 | 120.6° | 121.9° |
| C29 | C28 | C30 | 108.7° | 109.4° |
| C29 | C28 | H34 | 108.8° | 109.6° |
| C28 | C29 | O9 | 119.5° | 120.4° |
| C28 | C29 | N6 | 121.0° | 118.9° |
| C30 | C28 | H34 | 109.0° | 109.5° |
| C28 | C30 | O10 | 109.6° | 109.5° |
| C28 | C30 | C31 | 109.6° | 109.5° |
| C28 | C30 | H35 | 108.8° | 109.5° |
| O9 | C29 | N6 | 119.5° | 120.7° |
| O10 | C30 | C31 | 109.7° | 109.4° |
| O10 | C30 | H35 | 110.5° | 109.5° |
| C30 | O10 | H36 | 109.5° | 113.9° |
| C31 | C30 | H35 | 108.6° | 109.5° |
| C30 | C31 | H37 | 109.5° | 109.5° |
| C30 | C31 | H38 | 109.5° | 109.5° |
| C30 | C31 | H39 | 109.5° | 109.4° |
| H37 | C31 | H38 | 109.4° | 109.5° |
| H37 | C31 | H39 | 109.5° | 109.4° |
| H38 | C31 | H39 | 109.4° | 109.5° |
| C32 | N6 | H40 | 118.8° | 121.5° |
| N6 | C32 | C33 | 106.0° | 109.6° |
| N6 | C32 | C34 | 110.3° | 108.8° |
| N6 | C32 | H41 | 110.7° | 109.8° |
| C32 | N6 | C29 | 122.3° | 116.8° |
| H40 | N6 | C29 | 118.9° | 121.6° |
| C33 | C32 | C34 | 110.8° | 109.5° |
| C33 | C32 | H41 | 109.5° | 109.6° |
| C32 | C33 | O11 | 119.4° | 120.0° |
| C32 | C33 | N7 | 121.1° | 120.0° |
| C34 | C32 | H41 | 109.5° | 109.6° |
| C32 | C34 | S1 | 111.4° | 109.7° |
| C32 | C34 | H42 | 109.0° | 109.5° |
| C32 | C34 | H43 | 109.0° | 109.1° |
| O11 | C33 | N7 | 119.5° | 120.0° |
| S1 | C34 | H42 | 109.0° | 109.5° |
| S1 | C34 | H43 | 109.0° | 109.5° |
| C34 | S1 | C2 | 111.3° | 103.1° |
| H42 | C34 | H43 | 109.4° | 109.5° |
| C35 | N7 | H44 | 119.6° | 120.0° |
| N7 | C35 | C36 | 112.4° | 109.4° |
| N7 | C35 | C37 | 108.9° | 109.5° |
| N7 | C35 | H45 | 110.0° | 109.4° |
| C35 | N7 | C33 | 120.8° | 120.0° |
| H44 | N7 | C33 | 119.6° | 120.0° |
| C36 | C35 | C37 | 107.5° | 109.5° |
| C36 | C35 | H45 | 108.8° | 109.5° |
| C35 | C36 | O12 | 119.1° | 120.0° |
| C35 | C36 | N8 | 121.6° | 120.0° |
| C37 | C35 | H45 | 109.2° | 109.5° |
| C35 | C37 | O13 | 108.9° | 109.5° |
| C35 | C37 | C38 | 109.7° | 109.5° |
| C35 | C37 | H46 | 109.2° | 109.5° |
| O12 | C36 | N8 | 119.3° | 120.0° |
| O13 | C37 | C38 | 109.1° | 109.5° |
| O13 | C37 | H46 | 111.0° | 109.5° |
| C37 | O13 | H47 | 109.5° | 114.0° |
| C38 | C37 | H46 | 108.9° | 109.5° |
| C37 | C38 | H48 | 109.5° | 109.5° |
| C37 | C38 | H49 | 109.5° | 109.5° |
| C37 | C38 | H50 | 109.5° | 109.5° |
| H48 | C38 | H49 | 109.5° | 109.5° |
| H48 | C38 | H50 | 109.4° | 109.4° |
| H49 | C38 | H50 | 109.4° | 109.5° |
| C39 | N8 | H51 | 121.0° | 120.0° |
| N8 | C39 | C40 | 109.8° | 109.5° |
| N8 | C39 | C41 | 111.6° | 109.5° |
| N8 | C39 | H52 | 109.5° | 109.4° |
| C39 | N8 | C36 | 118.0° | 120.0° |
| H51 | N8 | C36 | 121.0° | 120.0° |
| C40 | C39 | C41 | 109.5° | 109.5° |
| C40 | C39 | H52 | 108.0° | 109.5° |
| C39 | C40 | O14 | 120.3° | 120.0° |
| C39 | C40 | N9 | 118.5° | 120.0° |
| C41 | C39 | H52 | 108.5° | 109.5° |
| C39 | C41 | C42 | 108.8° | 109.5° |
| C39 | C41 | H53 | 109.6° | 109.5° |
| C39 | C41 | H54 | 109.6° | 109.4° |
| O14 | C40 | N9 | 121.1° | 120.0° |
| C42 | C41 | H53 | 109.6° | 109.5° |
| C42 | C41 | H54 | 109.6° | 109.5° |
| C41 | C42 | C43 | 120.2° | 120.0° |
| C41 | C42 | C44 | 119.2° | 120.0° |
| H53 | C41 | H54 | 109.5° | 109.5° |
| C43 | C42 | C44 | 120.6° | 120.0° |
| C42 | C43 | C45 | 119.6° | 120.0° |
| C42 | C43 | H55 | 120.2° | 120.0° |
| C42 | C44 | C46 | 120.0° | 120.0° |
| C42 | C44 | H56 | 120.0° | 120.0° |
| C45 | C43 | H55 | 120.2° | 120.0° |
| C43 | C45 | C47 | 119.7° | 120.0° |
| C43 | C45 | H57 | 120.1° | 120.0° |
| C46 | C44 | H56 | 120.0° | 120.0° |
| C44 | C46 | C47 | 119.4° | 120.0° |
| C44 | C46 | H58 | 120.3° | 120.0° |
| C47 | C45 | H57 | 120.2° | 120.0° |
| C45 | C47 | C46 | 120.7° | 120.0° |
| C45 | C47 | H59 | 119.6° | 120.0° |
| C47 | C46 | H58 | 120.3° | 120.0° |
| C46 | C47 | H59 | 119.6° | 120.0° |
| C51 | O17 | C66 | 97.4° | 107.3° |
| O17 | C51 | C48 | 126.2° | 126.3° |
| O17 | C51 | C52 | 99.0° | 100.7° |
| O17 | C51 | H65 | 104.5° | 107.9° |
| O17 | C66 | C65 | 134.5° | 134.5° |
| O17 | C66 | C61 | 107.0° | 109.8° |
| O16 | C65 | C66 | 120.4° | 121.7° |
| O16 | C65 | C64 | 120.6° | 121.6° |
| C65 | O16 | H84 | 109.5° | 114.0° |
| N9 | C48 | C51 | 105.1° | 109.9° |
| N9 | C48 | C49 | 105.0° | 109.9° |
| N9 | C48 | H60 | 110.1° | 109.9° |
| C48 | N9 | H82 | 118.9° | 120.0° |
| C48 | N9 | C40 | 122.2° | 120.0° |
| C51 | C48 | C49 | 116.7° | 107.2° |
| C48 | C51 | C52 | 117.1° | 104.1° |
| C51 | C48 | H60 | 111.2° | 109.9° |
| C48 | C51 | H65 | 104.3° | 108.4° |
| C48 | C49 | C50 | 116.7° | 114.5° |
| C49 | C48 | H60 | 108.4° | 110.0° |
| C48 | C49 | H61 | 107.6° | 108.5° |
| C48 | C49 | H62 | 107.6° | 108.4° |
| C51 | C52 | C56 | 125.4° | 113.8° |
| C51 | C52 | C61 | 98.7° | 100.3° |
| C51 | C52 | C53 | 110.8° | 109.7° |
| C52 | C51 | H65 | 103.3° | 107.9° |
| C49 | C50 | C53 | 116.0° | 110.8° |
| C50 | C49 | H61 | 107.6° | 108.5° |
| C50 | C49 | H62 | 107.7° | 108.5° |
| C49 | C50 | H63 | 107.8° | 109.2° |
| C49 | C50 | H64 | 107.8° | 109.2° |
| C65 | C66 | C61 | 118.5° | 115.6° |
| C66 | C65 | C64 | 119.0° | 116.7° |
| C66 | C61 | C52 | 107.7° | 106.2° |
| C66 | C61 | C62 | 125.2° | 129.1° |
| C65 | C64 | C63 | 120.0° | 124.7° |
| C65 | C64 | H81 | 120.0° | 117.7° |
| C56 | C52 | C61 | 102.8° | 112.4° |
| C56 | C52 | C53 | 103.8° | 110.6° |
| C52 | C56 | C57 | 112.8° | 108.0° |
| C52 | C56 | H69 | 108.6° | 109.7° |
| C52 | C56 | H70 | 108.6° | 109.8° |
| C61 | C52 | C53 | 115.5° | 109.6° |
| C52 | C61 | C62 | 127.1° | 124.6° |
| C52 | C53 | C50 | 113.1° | 102.4° |
| C52 | C53 | O15 | 106.7° | 111.6° |
| C52 | C53 | C54 | 110.9° | 104.3° |
| C56 | C57 | N10 | 115.2° | 109.9° |
| C57 | C56 | H69 | 108.6° | 109.8° |
| C57 | C56 | H70 | 108.6° | 109.8° |
| C56 | C57 | H71 | 108.0° | 109.4° |
| C56 | C57 | H72 | 108.0° | 109.4° |
| C61 | C62 | C63 | 117.5° | 113.7° |
| C61 | C62 | C55 | 120.5° | 118.1° |
| C64 | C63 | C62 | 119.8° | 119.8° |
| C64 | C63 | H80 | 120.1° | 120.1° |
| C63 | C64 | H81 | 120.0° | 117.6° |
| C50 | C53 | O15 | 105.7° | 111.3° |
| C50 | C53 | C54 | 115.2° | 114.7° |
| C53 | C50 | H63 | 107.8° | 109.3° |
| C53 | C50 | H64 | 107.8° | 109.2° |
| O15 | C53 | C54 | 104.2° | 112.0° |
| C53 | O15 | H83 | 109.5° | 114.0° |
| C53 | C54 | N10 | 109.9° | 109.5° |
| C53 | C54 | C55 | 109.1° | 113.9° |
| C53 | C54 | H66 | 107.1° | 107.7° |
| C63 | C62 | C55 | 122.1° | 128.2° |
| C62 | C63 | H80 | 120.1° | 120.1° |
| C62 | C55 | C54 | 110.5° | 115.6° |
| C62 | C55 | H67 | 109.2° | 108.2° |
| C62 | C55 | H68 | 109.2° | 108.1° |
| C57 | N10 | C54 | 116.0° | 112.9° |
| C57 | N10 | C58 | 111.4° | 111.0° |
| N10 | C57 | H71 | 108.0° | 109.4° |
| N10 | C57 | H72 | 108.0° | 109.4° |
| C54 | N10 | C58 | 110.8° | 111.0° |
| N10 | C54 | C55 | 112.5° | 110.5° |
| N10 | C54 | H66 | 112.2° | 106.9° |
| N10 | C58 | C59 | 110.6° | 109.4° |
| N10 | C58 | H73 | 109.2° | 109.5° |
| N10 | C58 | H74 | 109.2° | 109.4° |
| C55 | C54 | H66 | 105.8° | 107.8° |
| C54 | C55 | H67 | 109.2° | 108.3° |
| C54 | C55 | H68 | 109.2° | 108.3° |
| C58 | C59 | C60 | 111.0° | 109.4° |
| C59 | C58 | H73 | 109.2° | 109.5° |
| C59 | C58 | H74 | 109.2° | 109.5° |
| C58 | C59 | H75 | 109.1° | 109.5° |
| C58 | C59 | H76 | 109.1° | 109.5° |
| C60 | C59 | H75 | 109.1° | 109.4° |
| C60 | C59 | H76 | 109.1° | 109.4° |
| C59 | C60 | H77 | 109.5° | 109.4° |
| C59 | C60 | H78 | 109.4° | 109.4° |
| C59 | C60 | H79 | 109.4° | 109.4° |
| H61 | C49 | H62 | 109.5° | 108.3° |
| H63 | C50 | H64 | 109.5° | 109.2° |
| H67 | C55 | H68 | 109.5° | 108.2° |
| H69 | C56 | H70 | 109.5° | 109.7° |
| H71 | C57 | H72 | 109.4° | 109.3° |
| H73 | C58 | H74 | 109.5° | 109.5° |
| H75 | C59 | H76 | 109.5° | 109.5° |
| H77 | C60 | H78 | 109.5° | 109.5° |
| H77 | C60 | H79 | 109.5° | 109.5° |
| H78 | C60 | H79 | 109.5° | 109.5° |
| H82 | N9 | C40 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.8° | 178.7° |
| O1 | C1 | C2 | H1 | 47.3° | 151.8° |
| O1 | C1 | C2 | H2 | 72.2° | 88.1° |
| O1 | C1 | N1 | C3 | 0.0° | 25.5° |
| O1 | C1 | N1 | H3 | 179.9° | 154.4° |
| O1 | C1 | C2 | S1 | 167.6° | 32.0° |
| C1 | C2 | H1 | H2 | 119.2° | 119.9° |
| C1 | C2 | H1 | S1 | 121.5° | 119.7° |
| C1 | C2 | H2 | S1 | 121.5° | 119.9° |
| C2 | C1 | N1 | C3 | 179.7° | 153.2° |
| C2 | C1 | N1 | H3 | 0.3° | 27.0° |
| C1 | C2 | S1 | C34 | 81.3° | 39.6° |
| H1 | C2 | H2 | S1 | 119.3° | 120.4° |
| H1 | C2 | S1 | C34 | 38.9° | 80.0° |
| H1 | C2 | C1 | N1 | 132.5° | 26.9° |
| H2 | C2 | S1 | C34 | 158.4° | 159.5° |
| H2 | C2 | C1 | N1 | 108.0° | 93.2° |
| C3 | N1 | H3 | C1 | 180.0° | 179.8° |
| N1 | C3 | C4 | C5 | 127.9° | 121.0° |
| N1 | C3 | C4 | H4 | 115.5° | 118.2° |
| N1 | C3 | C5 | H4 | 116.2° | 116.7° |
| N1 | C3 | C4 | O2 | 118.2° | 31.0° |
| N1 | C3 | C5 | C6 | 121.3° | 68.8° |
| N1 | C3 | C5 | H5 | 117.8° | 51.2° |
| N1 | C3 | C5 | H6 | 0.2° | 171.2° |
| N1 | C3 | C4 | N2 | 61.0° | 148.7° |
| H3 | N1 | C3 | C4 | 113.9° | 109.0° |
| H3 | N1 | C3 | C5 | 116.7° | 128.5° |
| H3 | N1 | C3 | H4 | 1.1° | 10.8° |
| C4 | C3 | C5 | H4 | 116.6° | 121.4° |
| C3 | C4 | O2 | N2 | 179.2° | 179.7° |
| C4 | C3 | C5 | C6 | 5.9° | 169.3° |
| C4 | C3 | C5 | H5 | 115.1° | 70.7° |
| C4 | C3 | C5 | H6 | 126.9° | 49.3° |
| C3 | C4 | N2 | C12 | 179.7° | 40.5° |
| C3 | C4 | N2 | H12 | 0.3° | 139.5° |
| C4 | C3 | N1 | C1 | 66.1° | 70.8° |
| C5 | C3 | C4 | O2 | 113.9° | 90.0° |
| C3 | C5 | C6 | H5 | 121.0° | 120.0° |
| C3 | C5 | C6 | H6 | 121.0° | 120.0° |
| C3 | C5 | H5 | H6 | 116.8° | 120.0° |
| C3 | C5 | C6 | C7 | 85.5° | 73.8° |
| C3 | C5 | C6 | C8 | 94.6° | 106.5° |
| C5 | C3 | N1 | C1 | 63.3° | 51.7° |
| C5 | C3 | C4 | N2 | 66.9° | 90.3° |
| H4 | C3 | C4 | O2 | 2.7° | 149.2° |
| H4 | C3 | C5 | C6 | 122.5° | 47.9° |
| H4 | C3 | C5 | H5 | 1.5° | 167.9° |
| H4 | C3 | C5 | H6 | 116.5° | 72.1° |
| H4 | C3 | N1 | C1 | 178.9° | 169.4° |
| H4 | C3 | C4 | N2 | 176.5° | 30.5° |
| O2 | C4 | N2 | C12 | 1.1° | 139.8° |
| O2 | C4 | N2 | H12 | 178.8° | 40.2° |
| C6 | C5 | H5 | H6 | 116.9° | 120.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.7° |
| C5 | C6 | C7 | C9 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 0.3° | 0.0° |
| C5 | C6 | C8 | C10 | 179.7° | 180.0° |
| C5 | C6 | C8 | H8 | 0.3° | 0.0° |
| H5 | C5 | C6 | C7 | 35.5° | 46.2° |
| H5 | C5 | C6 | C8 | 144.4° | 133.5° |
| H6 | C5 | C6 | C7 | 153.5° | 166.3° |
| H6 | C5 | C6 | C8 | 26.4° | 13.5° |
| C6 | C7 | C9 | H7 | 180.0° | 180.0° |
| C7 | C6 | C8 | C10 | 0.5° | 0.2° |
| C7 | C6 | C8 | H8 | 179.5° | 179.7° |
| C6 | C7 | C9 | C11 | 0.2° | 0.0° |
| C6 | C7 | C9 | H9 | 179.7° | 180.0° |
| C8 | C6 | C7 | C9 | 0.4° | 0.3° |
| C8 | C6 | C7 | H7 | 179.6° | 179.8° |
| C6 | C8 | C10 | H8 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.4° | 0.1° |
| C6 | C8 | C10 | H10 | 179.7° | 180.0° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.1° | 0.3° |
| C7 | C9 | C11 | O3 | 180.0° | 180.0° |
| H7 | C7 | C9 | C11 | 179.7° | 180.0° |
| H7 | C7 | C9 | H9 | 0.3° | 0.0° |
| C8 | C10 | C11 | C9 | 0.2° | 0.3° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | O3 | 179.9° | 179.9° |
| H8 | C8 | C10 | C11 | 179.6° | 180.0° |
| H8 | C8 | C10 | H10 | 0.4° | 0.0° |
| C9 | C11 | C10 | O3 | 179.9° | 179.7° |
| C9 | C11 | C10 | H10 | 179.8° | 179.7° |
| C9 | C11 | O3 | H11 | 180.0° | 90.0° |
| H9 | C9 | C11 | C10 | 179.8° | 179.7° |
| H9 | C9 | C11 | O3 | 0.0° | 0.0° |
| C10 | C11 | O3 | H11 | 0.1° | 89.7° |
| H10 | C10 | C11 | O3 | 0.1° | 0.0° |
| C12 | N2 | H12 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 119.6° | 126.6° |
| N2 | C12 | C13 | H13 | 120.8° | 117.1° |
| N2 | C12 | C14 | H13 | 123.0° | 118.9° |
| N2 | C12 | C13 | O4 | 30.6° | 16.2° |
| N2 | C12 | C14 | H14 | 180.0° | 60.0° |
| N2 | C12 | C14 | H15 | 60.0° | 179.9° |
| N2 | C12 | C14 | H16 | 60.0° | 60.0° |
| N2 | C12 | C13 | N3 | 149.6° | 163.6° |
| H12 | N2 | C12 | C13 | 4.6° | 117.1° |
| H12 | N2 | C12 | C14 | 112.9° | 117.7° |
| H12 | N2 | C12 | H13 | 124.7° | 0.8° |
| C13 | C12 | C14 | H13 | 119.6° | 116.0° |
| C12 | C13 | O4 | N3 | 179.8° | 179.7° |
| C13 | C12 | C14 | H14 | 62.5° | 65.1° |
| C13 | C12 | C14 | H15 | 177.4° | 54.9° |
| C13 | C12 | C14 | H16 | 57.5° | 174.9° |
| C12 | C13 | N3 | C15 | 179.8° | 174.5° |
| C12 | C13 | N3 | H17 | 0.1° | 5.4° |
| C13 | C12 | N2 | C4 | 175.4° | 63.0° |
| C14 | C12 | C13 | O4 | 89.0° | 110.4° |
| C12 | C14 | H14 | H15 | 120.0° | 120.0° |
| C12 | C14 | H14 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C14 | C12 | N2 | C4 | 67.2° | 62.3° |
| C14 | C12 | C13 | N3 | 90.8° | 69.9° |
| H13 | C12 | C13 | O4 | 151.4° | 133.2° |
| H13 | C12 | C14 | H14 | 57.0° | 178.9° |
| H13 | C12 | C14 | H15 | 63.0° | 61.1° |
| H13 | C12 | C14 | H16 | 177.0° | 58.9° |
| H13 | C12 | N2 | C4 | 55.2° | 179.2° |
| H13 | C12 | C13 | N3 | 28.8° | 46.5° |
| O4 | C13 | N3 | C15 | 0.0° | 5.2° |
| O4 | C13 | N3 | H17 | 180.0° | 174.9° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| C15 | N3 | H17 | C13 | 180.0° | 179.9° |
| N3 | C15 | C16 | C17 | 121.3° | 122.8° |
| N3 | C15 | C16 | H18 | 119.9° | 118.4° |
| N3 | C15 | C17 | H18 | 119.0° | 118.9° |
| N3 | C15 | C16 | O5 | 99.0° | 3.6° |
| N3 | C15 | C17 | C18 | 69.0° | 65.0° |
| N3 | C15 | C17 | H19 | 170.7° | 175.0° |
| N3 | C15 | C17 | H20 | 51.2° | 55.0° |
| N3 | C15 | C16 | N4 | 81.3° | 176.9° |
| H17 | N3 | C15 | C16 | 47.3° | 116.9° |
| H17 | N3 | C15 | C17 | 75.0° | 120.3° |
| H17 | N3 | C15 | H18 | 166.6° | 1.4° |
| C16 | C15 | C17 | H18 | 118.7° | 118.8° |
| C15 | C16 | O5 | N4 | 179.7° | 179.5° |
| C16 | C15 | C17 | C18 | 168.7° | 172.6° |
| C16 | C15 | C17 | H19 | 48.5° | 52.7° |
| C16 | C15 | C17 | H20 | 71.1° | 67.3° |
| C15 | C16 | N4 | C24 | 0.3° | 172.8° |
| C15 | C16 | N4 | H26 | 179.7° | 6.9° |
| C16 | C15 | N3 | C13 | 132.7° | 63.2° |
| C17 | C15 | C16 | O5 | 22.3° | 126.4° |
| C15 | C17 | C18 | H19 | 120.2° | 120.0° |
| C15 | C17 | C18 | H20 | 120.2° | 120.0° |
| C15 | C17 | H19 | H20 | 119.3° | 120.0° |
| C15 | C17 | C18 | C19 | 95.7° | 89.9° |
| C15 | C17 | C18 | C20 | 83.9° | 90.3° |
| C17 | C15 | N3 | C13 | 105.0° | 59.6° |
| C17 | C15 | C16 | N4 | 157.4° | 54.1° |
| H18 | C15 | C16 | O5 | 141.1° | 114.8° |
| H18 | C15 | C17 | C18 | 50.0° | 53.9° |
| H18 | C15 | C17 | H19 | 70.2° | 66.1° |
| H18 | C15 | C17 | H20 | 170.2° | 173.9° |
| H18 | C15 | N3 | C13 | 13.4° | 178.5° |
| H18 | C15 | C16 | N4 | 38.6° | 64.7° |
| O5 | C16 | N4 | C24 | 180.0° | 6.8° |
| O5 | C16 | N4 | H26 | 0.0° | 173.5° |
| C18 | C17 | H19 | H20 | 119.3° | 120.0° |
| C17 | C18 | C19 | C20 | 179.6° | 179.8° |
| C17 | C18 | C19 | C21 | 179.9° | 180.0° |
| C17 | C18 | C19 | H21 | 0.1° | 0.1° |
| C17 | C18 | C20 | C22 | 179.8° | 180.0° |
| C17 | C18 | C20 | H22 | 0.2° | 0.0° |
| H19 | C17 | C18 | C19 | 144.1° | 30.1° |
| H19 | C17 | C18 | C20 | 36.3° | 149.7° |
| H20 | C17 | C18 | C19 | 24.5° | 150.0° |
| H20 | C17 | C18 | C20 | 155.9° | 29.8° |
| C18 | C19 | C21 | H21 | 180.0° | 179.9° |
| C19 | C18 | C20 | C22 | 0.2° | 0.2° |
| C19 | C18 | C20 | H22 | 179.8° | 179.8° |
| C18 | C19 | C21 | C23 | 0.2° | 0.1° |
| C18 | C19 | C21 | H23 | 179.8° | 180.0° |
| C20 | C18 | C19 | C21 | 0.3° | 0.2° |
| C20 | C18 | C19 | H21 | 179.7° | 179.7° |
| C18 | C20 | C22 | H22 | 180.0° | 180.0° |
| C18 | C20 | C22 | C23 | 0.0° | 0.1° |
| C18 | C20 | C22 | H24 | 180.0° | 179.9° |
| C19 | C21 | C23 | H23 | 180.0° | 179.9° |
| C19 | C21 | C23 | C22 | 0.0° | 0.3° |
| C19 | C21 | C23 | O6 | 179.9° | 179.9° |
| H21 | C19 | C21 | C23 | 179.8° | 180.0° |
| H21 | C19 | C21 | H23 | 0.2° | 0.1° |
| C20 | C22 | C23 | C21 | 0.1° | 0.3° |
| C20 | C22 | C23 | H24 | 180.0° | 180.0° |
| C20 | C22 | C23 | O6 | 180.0° | 180.0° |
| H22 | C20 | C22 | C23 | 179.9° | 179.9° |
| H22 | C20 | C22 | H24 | 0.1° | 0.1° |
| C21 | C23 | C22 | O6 | 179.9° | 179.7° |
| C21 | C23 | C22 | H24 | 179.9° | 179.7° |
| C21 | C23 | O6 | H25 | 180.0° | 90.0° |
| H23 | C21 | C23 | C22 | 180.0° | 179.7° |
| H23 | C21 | C23 | O6 | 0.1° | 0.0° |
| C22 | C23 | O6 | H25 | 0.1° | 89.7° |
| H24 | C22 | C23 | O6 | 0.0° | 0.0° |
| C24 | N4 | H26 | C16 | 180.0° | 179.7° |
| N4 | C24 | C25 | C27 | 121.5° | 119.8° |
| N4 | C24 | C25 | H27 | 120.1° | 120.2° |
| N4 | C24 | C27 | H27 | 118.8° | 120.4° |
| N4 | C24 | C25 | C26 | 35.7° | 60.0° |
| N4 | C24 | C25 | O7 | 85.0° | 60.0° |
| N4 | C24 | C25 | H28 | 154.3° | 179.9° |
| N4 | C24 | C27 | O8 | 158.7° | 28.8° |
| N4 | C24 | C27 | N5 | 20.6° | 151.3° |
| H26 | N4 | C24 | C25 | 30.1° | 33.8° |
| H26 | N4 | C24 | C27 | 92.0° | 86.0° |
| H26 | N4 | C24 | H27 | 149.8° | 153.7° |
| C25 | C24 | C27 | H27 | 118.5° | 119.9° |
| C24 | C25 | C26 | O7 | 120.5° | 120.0° |
| C24 | C25 | C26 | H28 | 118.7° | 120.0° |
| C24 | C25 | O7 | H28 | 119.6° | 120.0° |
| C24 | C25 | C26 | H29 | 180.0° | 60.0° |
| C24 | C25 | C26 | H30 | 60.0° | 180.0° |
| C24 | C25 | C26 | H31 | 60.0° | 60.1° |
| C24 | C25 | O7 | H32 | 180.0° | 59.9° |
| C25 | C24 | C27 | O8 | 78.6° | 91.0° |
| C25 | C24 | N4 | C16 | 149.9° | 145.9° |
| C25 | C24 | C27 | N5 | 102.1° | 88.9° |
| C27 | C24 | C25 | C26 | 157.2° | 179.8° |
| C27 | C24 | C25 | O7 | 36.5° | 59.8° |
| C27 | C24 | C25 | H28 | 84.2° | 60.3° |
| C24 | C27 | O8 | N5 | 179.3° | 179.9° |
| C24 | C27 | N5 | C28 | 179.2° | 177.4° |
| C24 | C27 | N5 | H33 | 0.8° | 2.6° |
| C27 | C24 | N4 | C16 | 88.0° | 94.3° |
| H27 | C24 | C25 | C26 | 84.4° | 60.2° |
| H27 | C24 | C25 | O7 | 154.9° | 179.8° |
| H27 | C24 | C25 | H28 | 34.2° | 59.7° |
| H27 | C24 | C27 | O8 | 39.9° | 149.2° |
| H27 | C24 | N4 | C16 | 30.2° | 25.9° |
| H27 | C24 | C27 | N5 | 139.3° | 31.0° |
| C26 | C25 | O7 | H28 | 119.6° | 120.0° |
| C25 | C26 | H29 | H30 | 120.0° | 120.0° |
| C25 | C26 | H29 | H31 | 120.0° | 120.1° |
| C25 | C26 | H30 | H31 | 120.0° | 120.0° |
| C26 | C25 | O7 | H32 | 59.2° | 179.9° |
| O7 | C25 | C26 | H29 | 59.5° | 180.0° |
| O7 | C25 | C26 | H30 | 60.5° | 60.0° |
| O7 | C25 | C26 | H31 | 179.5° | 59.9° |
| H28 | C25 | C26 | H29 | 61.3° | 59.9° |
| H28 | C25 | C26 | H30 | 178.7° | 60.1° |
| H28 | C25 | C26 | H31 | 58.7° | 180.0° |
| H28 | C25 | O7 | H32 | 60.4° | 60.1° |
| H29 | C26 | H30 | H31 | 120.0° | 120.0° |
| O8 | C27 | N5 | C28 | 0.1° | 2.5° |
| O8 | C27 | N5 | H33 | 179.9° | 177.6° |
| C28 | N5 | H33 | C27 | 180.0° | 180.0° |
| N5 | C28 | C29 | C30 | 120.0° | 119.5° |
| N5 | C28 | C29 | H34 | 121.3° | 120.4° |
| N5 | C28 | C30 | H34 | 119.7° | 120.9° |
| N5 | C28 | C29 | O9 | 91.7° | 37.7° |
| N5 | C28 | C30 | O10 | 25.1° | 65.0° |
| N5 | C28 | C30 | C31 | 145.5° | 55.0° |
| N5 | C28 | C30 | H35 | 95.9° | 175.0° |
| N5 | C28 | C29 | N6 | 89.3° | 142.4° |
| H33 | N5 | C28 | C29 | 60.5° | 54.0° |
| H33 | N5 | C28 | C30 | 59.5° | 65.4° |
| H33 | N5 | C28 | H34 | 178.8° | 174.0° |
| C29 | C28 | C30 | H34 | 118.5° | 120.1° |
| C28 | C29 | O9 | N6 | 179.1° | 179.9° |
| C29 | C28 | C30 | O10 | 146.8° | 54.0° |
| C29 | C28 | C30 | C31 | 92.8° | 174.0° |
| C29 | C28 | C30 | H35 | 25.9° | 66.0° |
| C28 | C29 | N6 | C32 | 1.0° | 179.9° |
| C28 | C29 | N6 | H40 | 179.0° | 0.1° |
| C29 | C28 | N5 | C27 | 119.6° | 126.0° |
| C30 | C28 | C29 | O9 | 28.4° | 81.9° |
| C28 | C30 | O10 | C31 | 120.4° | 120.0° |
| C28 | C30 | O10 | H35 | 119.9° | 120.0° |
| C28 | C30 | C31 | H35 | 118.8° | 120.1° |
| C28 | C30 | O10 | H36 | 180.0° | 60.0° |
| C28 | C30 | C31 | H37 | 180.0° | 59.9° |
| C28 | C30 | C31 | H38 | 60.0° | 180.0° |
| C28 | C30 | C31 | H39 | 60.0° | 60.0° |
| C30 | C28 | N5 | C27 | 120.5° | 114.6° |
| C30 | C28 | C29 | N6 | 150.7° | 98.1° |
| H34 | C28 | C29 | O9 | 147.0° | 158.1° |
| H34 | C28 | C30 | O10 | 94.7° | 174.1° |
| H34 | C28 | C30 | C31 | 25.7° | 65.9° |
| H34 | C28 | C30 | H35 | 144.4° | 54.1° |
| H34 | C28 | N5 | C27 | 1.2° | 6.0° |
| H34 | C28 | C29 | N6 | 32.0° | 22.0° |
| O9 | C29 | N6 | C32 | 179.9° | 0.2° |
| O9 | C29 | N6 | H40 | 0.1° | 180.0° |
| O10 | C30 | C31 | H35 | 120.9° | 120.0° |
| O10 | C30 | C31 | H37 | 59.7° | 60.0° |
| O10 | C30 | C31 | H38 | 179.7° | 60.0° |
| O10 | C30 | C31 | H39 | 60.4° | 180.0° |
| C31 | C30 | O10 | H36 | 59.7° | 180.0° |
| C30 | C31 | H37 | H38 | 120.0° | 120.0° |
| C30 | C31 | H37 | H39 | 120.1° | 119.9° |
| C30 | C31 | H38 | H39 | 120.0° | 120.0° |
| H35 | C30 | O10 | H36 | 60.1° | 60.1° |
| H35 | C30 | C31 | H37 | 61.2° | 180.0° |
| H35 | C30 | C31 | H38 | 58.8° | 60.0° |
| H35 | C30 | C31 | H39 | 178.8° | 60.1° |
| H37 | C31 | H38 | H39 | 120.0° | 120.0° |
| C32 | N6 | H40 | C29 | 180.0° | 179.8° |
| N6 | C32 | C33 | C34 | 119.7° | 119.2° |
| N6 | C32 | C33 | H41 | 119.4° | 120.6° |
| N6 | C32 | C34 | H41 | 122.0° | 120.1° |
| N6 | C32 | C33 | O11 | 28.3° | 20.0° |
| N6 | C32 | C34 | S1 | 177.0° | 142.4° |
| N6 | C32 | C34 | H42 | 62.7° | 97.4° |
| N6 | C32 | C34 | H43 | 56.7° | 22.5° |
| N6 | C32 | C33 | N7 | 151.7° | 160.0° |
| H40 | N6 | C32 | C33 | 37.4° | 31.2° |
| H40 | N6 | C32 | C34 | 82.6° | 88.5° |
| H40 | N6 | C32 | H41 | 156.1° | 151.6° |
| C33 | C32 | C34 | H41 | 120.9° | 120.2° |
| C32 | C33 | O11 | N7 | 180.0° | 180.0° |
| C33 | C32 | C34 | S1 | 59.9° | 22.7° |
| C33 | C32 | C34 | H42 | 179.8° | 142.9° |
| C33 | C32 | C34 | H43 | 60.4° | 97.3° |
| C32 | C33 | N7 | C35 | 179.2° | 180.0° |
| C32 | C33 | N7 | H44 | 0.8° | 0.0° |
| C33 | C32 | N6 | C29 | 142.6° | 149.0° |
| C34 | C32 | C33 | O11 | 91.4° | 99.3° |
| C32 | C34 | S1 | H42 | 120.3° | 120.2° |
| C32 | C34 | S1 | H43 | 120.3° | 119.7° |
| C32 | C34 | H42 | H43 | 119.1° | 119.6° |
| C32 | C34 | S1 | C2 | 45.7° | 163.5° |
| C34 | C32 | N6 | C29 | 97.4° | 91.3° |
| C34 | C32 | C33 | N7 | 88.6° | 80.8° |
| H41 | C32 | C33 | O11 | 147.7° | 140.6° |
| H41 | C32 | C34 | S1 | 61.0° | 97.5° |
| H41 | C32 | C34 | H42 | 59.4° | 22.7° |
| H41 | C32 | C34 | H43 | 178.7° | 142.5° |
| H41 | C32 | N6 | C29 | 23.9° | 28.6° |
| H41 | C32 | C33 | N7 | 32.3° | 39.4° |
| O11 | C33 | N7 | C35 | 0.8° | 0.0° |
| O11 | C33 | N7 | H44 | 179.2° | 180.0° |
| S1 | C34 | H42 | H43 | 119.1° | 120.1° |
| H42 | C34 | S1 | C2 | 74.6° | 43.3° |
| H43 | C34 | S1 | C2 | 166.0° | 76.8° |
| C35 | N7 | H44 | C33 | 180.0° | 180.0° |
| N7 | C35 | C36 | C37 | 119.8° | 120.0° |
| N7 | C35 | C36 | H45 | 122.0° | 120.0° |
| N7 | C35 | C37 | H45 | 120.2° | 120.0° |
| N7 | C35 | C36 | O12 | 159.8° | 0.0° |
| N7 | C35 | C37 | O13 | 167.3° | 65.0° |
| N7 | C35 | C37 | C38 | 48.0° | 55.0° |
| N7 | C35 | C37 | H46 | 71.3° | 175.0° |
| N7 | C35 | C36 | N8 | 20.0° | 180.0° |
| H44 | N7 | C35 | C36 | 108.5° | 25.0° |
| H44 | N7 | C35 | C37 | 10.5° | 95.0° |
| H44 | N7 | C35 | H45 | 130.2° | 145.0° |
| C36 | C35 | C37 | H45 | 117.8° | 120.1° |
| C35 | C36 | O12 | N8 | 179.8° | 180.0° |
| C36 | C35 | C37 | O13 | 45.3° | 55.0° |
| C36 | C35 | C37 | C38 | 74.0° | 175.0° |
| C36 | C35 | C37 | H46 | 166.7° | 65.0° |
| C35 | C36 | N8 | C39 | 179.4° | 180.0° |
| C35 | C36 | N8 | H51 | 0.6° | 0.0° |
| C36 | C35 | N7 | C33 | 71.5° | 155.0° |
| C37 | C35 | C36 | O12 | 39.9° | 120.0° |
| C35 | C37 | O13 | C38 | 119.7° | 120.0° |
| C35 | C37 | O13 | H46 | 120.3° | 120.0° |
| C35 | C37 | C38 | H46 | 119.5° | 120.0° |
| C35 | C37 | O13 | H47 | 29.9° | 180.0° |
| C35 | C37 | C38 | H48 | 180.0° | 60.0° |
| C35 | C37 | C38 | H49 | 60.0° | 180.0° |
| C35 | C37 | C38 | H50 | 60.0° | 60.0° |
| C37 | C35 | N7 | C33 | 169.5° | 85.0° |
| C37 | C35 | C36 | N8 | 139.8° | 60.0° |
| H45 | C35 | C36 | O12 | 78.2° | 120.0° |
| H45 | C35 | C37 | O13 | 72.5° | 175.0° |
| H45 | C35 | C37 | C38 | 168.1° | 65.0° |
| H45 | C35 | C37 | H46 | 48.9° | 55.1° |
| H45 | C35 | N7 | C33 | 49.8° | 35.0° |
| H45 | C35 | C36 | N8 | 102.0° | 60.0° |
| O12 | C36 | N8 | C39 | 0.4° | 0.0° |
| O12 | C36 | N8 | H51 | 179.6° | 180.0° |
| O13 | C37 | C38 | H46 | 121.3° | 120.0° |
| O13 | C37 | C38 | H48 | 60.8° | 60.1° |
| O13 | C37 | C38 | H49 | 179.2° | 60.0° |
| O13 | C37 | C38 | H50 | 59.2° | 180.0° |
| C38 | C37 | O13 | H47 | 89.7° | 60.0° |
| C37 | C38 | H48 | H49 | 120.0° | 120.0° |
| C37 | C38 | H48 | H50 | 120.0° | 120.0° |
| C37 | C38 | H49 | H50 | 120.0° | 120.0° |
| H46 | C37 | O13 | H47 | 150.2° | 60.0° |
| H46 | C37 | C38 | H48 | 60.5° | 180.0° |
| H46 | C37 | C38 | H49 | 59.5° | 60.0° |
| H46 | C37 | C38 | H50 | 179.5° | 60.0° |
| H48 | C38 | H49 | H50 | 120.0° | 120.0° |
| C39 | N8 | H51 | C36 | 180.0° | 180.0° |
| N8 | C39 | C40 | C41 | 122.7° | 120.0° |
| N8 | C39 | C40 | H52 | 119.3° | 119.9° |
| N8 | C39 | C41 | H52 | 120.7° | 119.9° |
| N8 | C39 | C40 | O14 | 44.3° | 0.0° |
| N8 | C39 | C41 | C42 | 152.9° | 64.9° |
| N8 | C39 | C41 | H53 | 87.2° | 175.0° |
| N8 | C39 | C41 | H54 | 33.0° | 55.0° |
| N8 | C39 | C40 | N9 | 135.8° | 180.0° |
| H51 | N8 | C39 | C40 | 61.1° | 25.1° |
| H51 | N8 | C39 | C41 | 60.4° | 95.0° |
| H51 | N8 | C39 | H52 | 179.5° | 145.0° |
| C40 | C39 | C41 | H52 | 117.7° | 120.0° |
| C39 | C40 | O14 | N9 | 179.9° | 180.0° |
| C40 | C39 | C41 | C42 | 85.4° | 175.0° |
| C40 | C39 | C41 | H53 | 34.5° | 55.0° |
| C40 | C39 | C41 | H54 | 154.7° | 65.0° |
| C39 | C40 | N9 | C48 | 179.1° | 180.0° |
| C39 | C40 | N9 | H82 | 0.9° | 0.0° |
| C40 | C39 | N8 | C36 | 118.9° | 155.0° |
| C41 | C39 | C40 | O14 | 167.0° | 120.0° |
| C39 | C41 | C42 | H53 | 119.9° | 120.0° |
| C39 | C41 | C42 | H54 | 119.9° | 120.0° |
| C39 | C41 | H53 | H54 | 120.3° | 120.0° |
| C39 | C41 | C42 | C43 | 142.8° | 90.0° |
| C39 | C41 | C42 | C44 | 35.9° | 90.3° |
| C41 | C39 | N8 | C36 | 119.6° | 85.0° |
| C41 | C39 | C40 | N9 | 13.1° | 60.0° |
| H52 | C39 | C40 | O14 | 75.0° | 120.0° |
| H52 | C39 | C41 | C42 | 32.2° | 55.0° |
| H52 | C39 | C41 | H53 | 152.1° | 65.0° |
| H52 | C39 | C41 | H54 | 87.6° | 175.0° |
| H52 | C39 | N8 | C36 | 0.5° | 35.0° |
| H52 | C39 | C40 | N9 | 104.9° | 60.0° |
| O14 | C40 | N9 | C48 | 0.8° | 0.0° |
| O14 | C40 | N9 | H82 | 179.2° | 180.0° |
| C42 | C41 | H53 | H54 | 120.3° | 120.0° |
| C41 | C42 | C43 | C44 | 178.7° | 179.7° |
| C41 | C42 | C43 | C45 | 179.3° | 180.0° |
| C41 | C42 | C43 | H55 | 0.7° | 0.0° |
| C41 | C42 | C44 | C46 | 179.5° | 180.0° |
| C41 | C42 | C44 | H56 | 0.5° | 0.0° |
| H53 | C41 | C42 | C43 | 23.0° | 30.0° |
| H53 | C41 | C42 | C44 | 155.8° | 149.7° |
| H54 | C41 | C42 | C43 | 97.3° | 150.0° |
| H54 | C41 | C42 | C44 | 84.0° | 29.7° |
| C42 | C43 | C45 | H55 | 180.0° | 180.0° |
| C43 | C42 | C44 | C46 | 0.8° | 0.3° |
| C43 | C42 | C44 | H56 | 179.2° | 179.7° |
| C42 | C43 | C45 | C47 | 0.0° | 0.0° |
| C42 | C43 | C45 | H57 | 180.0° | 179.9° |
| C44 | C42 | C43 | C45 | 0.6° | 0.3° |
| C44 | C42 | C43 | H55 | 179.4° | 179.7° |
| C42 | C44 | C46 | H56 | 180.0° | 180.0° |
| C42 | C44 | C46 | C47 | 0.4° | 0.1° |
| C42 | C44 | C46 | H58 | 179.6° | 180.0° |
| C43 | C45 | C47 | H57 | 180.0° | 179.9° |
| C43 | C45 | C47 | C46 | 0.4° | 0.2° |
| C43 | C45 | C47 | H59 | 179.6° | 180.0° |
| H55 | C43 | C45 | C47 | 180.0° | 180.0° |
| H55 | C43 | C45 | H57 | 0.0° | 0.1° |
| C44 | C46 | C47 | C45 | 0.2° | 0.2° |
| C44 | C46 | C47 | H58 | 180.0° | 179.9° |
| C44 | C46 | C47 | H59 | 179.8° | 180.0° |
| H56 | C44 | C46 | C47 | 179.6° | 179.9° |
| H56 | C44 | C46 | H58 | 0.4° | 0.0° |
| C45 | C47 | C46 | H59 | 180.0° | 179.8° |
| C45 | C47 | C46 | H58 | 179.8° | 179.7° |
| H57 | C45 | C47 | C46 | 179.6° | 179.8° |
| H57 | C45 | C47 | H59 | 0.4° | 0.0° |
| H58 | C46 | C47 | H59 | 0.2° | 0.1° |
| O17 | C51 | C48 | N9 | 114.0° | 64.0° |
| O17 | C51 | C48 | C52 | 126.2° | 114.9° |
| O17 | C51 | C48 | H65 | 120.5° | 130.4° |
| O17 | C51 | C48 | C49 | 130.2° | 176.6° |
| O17 | C51 | C52 | H65 | 107.4° | 113.0° |
| C51 | O17 | C66 | C65 | 146.2° | 154.8° |
| C51 | O17 | C66 | C61 | 32.7° | 22.3° |
| O17 | C51 | C52 | C56 | 60.2° | 83.0° |
| O17 | C51 | C52 | C61 | 52.4° | 37.3° |
| O17 | C51 | C52 | C53 | 174.0° | 152.6° |
| O17 | C51 | C48 | H60 | 5.1° | 57.1° |
| O17 | C66 | C65 | O16 | 0.9° | 5.1° |
| C66 | O17 | C51 | C48 | 176.9° | 153.7° |
| C66 | O17 | C51 | C52 | 49.7° | 37.2° |
| O17 | C66 | C65 | C61 | 178.9° | 176.9° |
| O17 | C66 | C65 | C64 | 179.0° | 174.9° |
| O17 | C66 | C61 | C52 | 0.9° | 3.8° |
| O17 | C66 | C61 | C62 | 178.9° | 171.1° |
| C66 | O17 | C51 | H65 | 56.6° | 75.7° |
| O16 | C65 | C66 | C64 | 179.9° | 179.9° |
| O16 | C65 | C66 | C61 | 179.8° | 178.0° |
| O16 | C65 | C64 | C63 | 179.8° | 178.6° |
| O16 | C65 | C64 | H81 | 0.2° | 1.3° |
| N9 | C48 | C51 | C49 | 115.8° | 119.4° |
| N9 | C48 | C51 | H60 | 119.1° | 121.1° |
| N9 | C48 | C49 | H60 | 117.6° | 121.1° |
| N9 | C48 | C51 | C52 | 119.8° | 178.9° |
| N9 | C48 | C49 | C50 | 86.9° | 174.1° |
| N9 | C48 | C49 | H61 | 34.1° | 52.8° |
| N9 | C48 | C49 | H62 | 152.1° | 64.6° |
| N9 | C48 | C51 | H65 | 6.5° | 66.4° |
| C48 | N9 | H82 | C40 | 180.0° | 180.0° |
| C51 | C48 | C49 | H60 | 126.5° | 119.4° |
| C48 | C51 | C52 | H65 | 113.9° | 115.0° |
| C51 | C48 | C49 | C50 | 29.0° | 54.7° |
| C48 | C51 | C52 | C56 | 78.5° | 49.0° |
| C48 | C51 | C52 | C61 | 168.9° | 169.3° |
| C48 | C51 | C52 | C53 | 47.2° | 75.5° |
| C51 | C48 | C49 | H61 | 150.0° | 66.6° |
| C51 | C48 | C49 | H62 | 92.0° | 175.9° |
| C51 | C48 | N9 | H82 | 16.2° | 25.0° |
| C51 | C48 | N9 | C40 | 163.8° | 155.0° |
| C49 | C48 | C51 | C52 | 4.0° | 61.6° |
| C48 | C49 | C50 | H61 | 121.0° | 121.3° |
| C48 | C49 | C50 | H62 | 121.0° | 121.3° |
| C48 | C49 | C50 | C53 | 16.4° | 53.3° |
| C48 | C49 | H61 | H62 | 116.7° | 117.5° |
| C48 | C49 | C50 | H63 | 104.6° | 173.7° |
| C48 | C49 | C50 | H64 | 137.3° | 67.0° |
| C49 | C48 | C51 | H65 | 109.3° | 53.0° |
| C49 | C48 | N9 | H82 | 107.5° | 92.8° |
| C49 | C48 | N9 | C40 | 72.6° | 87.2° |
| C51 | C52 | C61 | C66 | 31.2° | 25.5° |
| C51 | C52 | C56 | C61 | 110.7° | 113.2° |
| C51 | C52 | C56 | C53 | 128.6° | 124.0° |
| C51 | C52 | C61 | C53 | 118.1° | 115.3° |
| C51 | C52 | C56 | C57 | 167.6° | 174.7° |
| C51 | C52 | C61 | C62 | 148.5° | 149.7° |
| C51 | C52 | C53 | C50 | 59.3° | 70.9° |
| C51 | C52 | C53 | O15 | 56.6° | 48.2° |
| C51 | C52 | C53 | C54 | 169.5° | 169.3° |
| C52 | C51 | C48 | H60 | 121.1° | 57.9° |
| C51 | C52 | C56 | H69 | 47.1° | 65.7° |
| C51 | C52 | C56 | H70 | 71.9° | 55.0° |
| C49 | C50 | C53 | C52 | 26.5° | 57.2° |
| C49 | C50 | C53 | H63 | 121.0° | 120.4° |
| C49 | C50 | C53 | H64 | 121.0° | 120.3° |
| C49 | C50 | C53 | O15 | 90.0° | 62.1° |
| C49 | C50 | C53 | C54 | 155.5° | 169.5° |
| C50 | C49 | C48 | H60 | 155.5° | 64.8° |
| C50 | C49 | H61 | H62 | 116.8° | 117.5° |
| C49 | C50 | H63 | H64 | 117.0° | 119.3° |
| C65 | C66 | C61 | C52 | 180.0° | 178.6° |
| C65 | C66 | C61 | C62 | 0.3° | 6.6° |
| C66 | C65 | C64 | C63 | 0.0° | 1.3° |
| C66 | C65 | C64 | H81 | 180.0° | 178.7° |
| C66 | C65 | O16 | H84 | 180.0° | 90.0° |
| C61 | C66 | C65 | C64 | 0.1° | 2.0° |
| C66 | C61 | C52 | C56 | 98.3° | 95.8° |
| C66 | C61 | C52 | C62 | 179.7° | 175.2° |
| C66 | C61 | C52 | C53 | 149.3° | 140.8° |
| C66 | C61 | C62 | C63 | 0.7° | 6.8° |
| C66 | C61 | C62 | C55 | 179.6° | 171.0° |
| C65 | C64 | C63 | H81 | 180.0° | 180.0° |
| C65 | C64 | C63 | C62 | 0.4° | 1.0° |
| C65 | C64 | C63 | H80 | 179.6° | 179.0° |
| C64 | C65 | O16 | H84 | 0.1° | 90.1° |
| C56 | C52 | C61 | C53 | 112.4° | 123.4° |
| C52 | C56 | C57 | H69 | 120.5° | 119.6° |
| C52 | C56 | C57 | H70 | 120.5° | 119.7° |
| C56 | C52 | C61 | C62 | 82.0° | 89.0° |
| C56 | C52 | C53 | C50 | 77.8° | 55.4° |
| C56 | C52 | C53 | O15 | 166.4° | 174.5° |
| C56 | C52 | C53 | C54 | 53.4° | 64.4° |
| C52 | C56 | C57 | N10 | 35.9° | 55.0° |
| C56 | C52 | C51 | H65 | 167.6° | 164.1° |
| C52 | C56 | H69 | H70 | 118.5° | 120.7° |
| C52 | C56 | C57 | H71 | 156.7° | 175.1° |
| C52 | C56 | C57 | H72 | 85.0° | 65.2° |
| C61 | C52 | C56 | C57 | 81.7° | 61.5° |
| C61 | C52 | C53 | C50 | 170.4° | 179.9° |
| C61 | C52 | C53 | O15 | 54.6° | 61.0° |
| C61 | C52 | C53 | C54 | 58.3° | 60.1° |
| C52 | C61 | C62 | C63 | 179.6° | 179.2° |
| C52 | C61 | C62 | C55 | 0.8° | 3.0° |
| C61 | C52 | C51 | H65 | 55.0° | 75.7° |
| C61 | C52 | C56 | H69 | 157.8° | 178.9° |
| C61 | C52 | C56 | H70 | 38.8° | 58.2° |
| C53 | C52 | C56 | C57 | 39.0° | 61.3° |
| C53 | C52 | C61 | C62 | 30.4° | 34.4° |
| C52 | C53 | C50 | O15 | 116.4° | 119.3° |
| C52 | C53 | C50 | C54 | 129.1° | 112.3° |
| C52 | C53 | O15 | C54 | 117.5° | 116.5° |
| C52 | C53 | C54 | N10 | 71.2° | 62.8° |
| C52 | C53 | C54 | C55 | 52.7° | 61.6° |
| C52 | C53 | C50 | H63 | 147.5° | 177.6° |
| C52 | C53 | C50 | H64 | 94.5° | 63.1° |
| C53 | C52 | C51 | H65 | 66.7° | 39.6° |
| C52 | C53 | C54 | H66 | 166.8° | 178.8° |
| C53 | C52 | C56 | H69 | 81.5° | 58.3° |
| C53 | C52 | C56 | H70 | 159.5° | 179.0° |
| C52 | C53 | O15 | H83 | 180.0° | 173.8° |
| C56 | C57 | N10 | H71 | 120.9° | 120.2° |
| C56 | C57 | N10 | H72 | 120.9° | 120.1° |
| C56 | C57 | N10 | C54 | 51.1° | 57.0° |
| C56 | C57 | N10 | C58 | 179.0° | 177.7° |
| C57 | C56 | H69 | H70 | 118.5° | 120.7° |
| C56 | C57 | H71 | H72 | 117.4° | 119.7° |
| C61 | C62 | C63 | C64 | 0.8° | 2.6° |
| C61 | C62 | C63 | C55 | 178.8° | 177.5° |
| C61 | C62 | C55 | C54 | 2.3° | 1.5° |
| C61 | C62 | C55 | H67 | 117.8° | 120.0° |
| C61 | C62 | C55 | H68 | 122.5° | 123.0° |
| C61 | C62 | C63 | H80 | 179.2° | 177.4° |
| C64 | C63 | C62 | H80 | 180.0° | 180.0° |
| C64 | C63 | C62 | C55 | 179.6° | 174.9° |
| C50 | C53 | O15 | C54 | 121.9° | 129.8° |
| C50 | C53 | C54 | N10 | 59.0° | 48.4° |
| C50 | C53 | C54 | C55 | 177.2° | 172.8° |
| C53 | C50 | C49 | H61 | 137.4° | 68.0° |
| C53 | C50 | C49 | H62 | 104.6° | 174.6° |
| C53 | C50 | H63 | H64 | 117.0° | 119.3° |
| C50 | C53 | C54 | H66 | 63.1° | 67.6° |
| C50 | C53 | O15 | H83 | 59.3° | 60.0° |
| O15 | C53 | C54 | N10 | 174.3° | 176.4° |
| O15 | C53 | C54 | C55 | 61.8° | 59.2° |
| O15 | C53 | C50 | H63 | 31.0° | 58.3° |
| O15 | C53 | C50 | H64 | 149.1° | 177.6° |
| O15 | C53 | C54 | H66 | 52.3° | 60.4° |
| C53 | C54 | C55 | C62 | 24.2° | 32.9° |
| C53 | C54 | N10 | C57 | 66.2° | 62.2° |
| C53 | C54 | N10 | C55 | 121.8° | 126.3° |
| C53 | C54 | N10 | H66 | 119.0° | 116.5° |
| C53 | C54 | N10 | C58 | 165.6° | 172.4° |
| C53 | C54 | C55 | H66 | 114.9° | 119.6° |
| C54 | C53 | C50 | H63 | 83.5° | 70.1° |
| C54 | C53 | C50 | H64 | 34.6° | 49.2° |
| C53 | C54 | C55 | H67 | 144.3° | 88.7° |
| C53 | C54 | C55 | H68 | 96.0° | 154.3° |
| C54 | C53 | O15 | H83 | 62.6° | 69.8° |
| C63 | C62 | C55 | C54 | 178.9° | 178.9° |
| C63 | C62 | C55 | H67 | 61.0° | 57.4° |
| C63 | C62 | C55 | H68 | 58.7° | 59.5° |
| C62 | C63 | C64 | H81 | 179.6° | 179.0° |
| C62 | C55 | C54 | N10 | 98.1° | 91.0° |
| C62 | C55 | C54 | H67 | 120.1° | 121.5° |
| C62 | C55 | C54 | H68 | 120.2° | 121.4° |
| C62 | C55 | C54 | H66 | 139.1° | 152.4° |
| C62 | C55 | H67 | H68 | 119.5° | 116.9° |
| C55 | C62 | C63 | H80 | 0.4° | 5.1° |
| C57 | N10 | C54 | C58 | 128.2° | 125.4° |
| C57 | N10 | C54 | C55 | 55.6° | 64.1° |
| C57 | N10 | C58 | C59 | 69.7° | 66.0° |
| C57 | N10 | C54 | H66 | 174.8° | 178.7° |
| N10 | C57 | C56 | H69 | 84.6° | 64.6° |
| N10 | C57 | C56 | H70 | 156.4° | 174.7° |
| N10 | C57 | H71 | H72 | 117.3° | 119.8° |
| C57 | N10 | C58 | H73 | 50.4° | 174.0° |
| C57 | N10 | C58 | H74 | 170.1° | 54.0° |
| N10 | C54 | C55 | H66 | 122.8° | 116.6° |
| C54 | N10 | C58 | C59 | 159.6° | 167.5° |
| N10 | C54 | C55 | H67 | 22.1° | 147.5° |
| N10 | C54 | C55 | H68 | 141.8° | 30.4° |
| C54 | N10 | C57 | H71 | 171.9° | 177.1° |
| C54 | N10 | C57 | H72 | 69.8° | 63.2° |
| C54 | N10 | C58 | H73 | 80.3° | 47.5° |
| C54 | N10 | C58 | H74 | 39.4° | 72.5° |
| C58 | N10 | C54 | C55 | 72.6° | 61.3° |
| N10 | C58 | C59 | H73 | 120.2° | 120.0° |
| N10 | C58 | C59 | H74 | 120.1° | 119.9° |
| N10 | C58 | C59 | C60 | 168.6° | 180.0° |
| C58 | N10 | C54 | H66 | 46.6° | 55.9° |
| C58 | N10 | C57 | H71 | 60.2° | 57.5° |
| C58 | N10 | C57 | H72 | 58.1° | 62.2° |
| N10 | C58 | H73 | H74 | 119.5° | 120.0° |
| N10 | C58 | C59 | H75 | 48.3° | 60.1° |
| N10 | C58 | C59 | H76 | 71.2° | 60.0° |
| C54 | C55 | H67 | H68 | 119.5° | 117.2° |
| C58 | C59 | C60 | H75 | 120.2° | 120.0° |
| C58 | C59 | C60 | H76 | 120.2° | 120.0° |
| C59 | C58 | H73 | H74 | 119.5° | 120.1° |
| C58 | C59 | H75 | H76 | 119.3° | 120.1° |
| C58 | C59 | C60 | H77 | 180.0° | 60.0° |
| C58 | C59 | C60 | H78 | 60.0° | 60.0° |
| C58 | C59 | C60 | H79 | 60.0° | 180.0° |
| C60 | C59 | C58 | H73 | 71.3° | 60.0° |
| C60 | C59 | C58 | H74 | 48.4° | 60.0° |
| C60 | C59 | H75 | H76 | 119.3° | 120.0° |
| C59 | C60 | H77 | H78 | 120.0° | 120.0° |
| C59 | C60 | H77 | H79 | 120.0° | 120.0° |
| C59 | C60 | H78 | H79 | 119.9° | 120.0° |
| H60 | C48 | C49 | H61 | 83.5° | 173.9° |
| H60 | C48 | C49 | H62 | 34.5° | 56.5° |
| H60 | C48 | C51 | H65 | 125.6° | 172.5° |
| H60 | C48 | N9 | H82 | 136.1° | 146.0° |
| H60 | C48 | N9 | C40 | 43.9° | 33.9° |
| H61 | C49 | C50 | H63 | 16.4° | 52.4° |
| H61 | C49 | C50 | H64 | 101.7° | 171.7° |
| H62 | C49 | C50 | H63 | 134.4° | 65.0° |
| H62 | C49 | C50 | H64 | 16.3° | 54.3° |
| H66 | C54 | C55 | H67 | 100.7° | 30.9° |
| H66 | C54 | C55 | H68 | 19.0° | 86.2° |
| H69 | C56 | C57 | H71 | 36.2° | 55.5° |
| H69 | C56 | C57 | H72 | 154.5° | 175.2° |
| H70 | C56 | C57 | H71 | 82.7° | 65.2° |
| H70 | C56 | C57 | H72 | 35.6° | 54.5° |
| H73 | C58 | C59 | H75 | 168.5° | 59.9° |
| H73 | C58 | C59 | H76 | 49.0° | 180.0° |
| H74 | C58 | C59 | H75 | 71.8° | NaN° |
| H74 | C58 | C59 | H76 | 168.7° | 59.9° |
| H75 | C59 | C60 | H77 | 59.8° | NaN° |
| H75 | C59 | C60 | H78 | 179.8° | 60.0° |
| H75 | C59 | C60 | H79 | 60.2° | 60.0° |
| H76 | C59 | C60 | H77 | 59.8° | 60.0° |
| H76 | C59 | C60 | H78 | 60.2° | 180.0° |
| H76 | C59 | C60 | H79 | 179.8° | 60.0° |
| H77 | C60 | H78 | H79 | 120.0° | 120.1° |
| H80 | C63 | C64 | H81 | 0.4° | 1.0° |
| N1 | C1 | C2 | S1 | 12.2° | 146.6° |
