PRD_001041
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C3 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C4 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C6 | N1 | sing | 1.47Å | 0.00Å | |
| C6 | H9 | sing | 1.09Å | 0.00Å | |
| C6 | H10 | sing | 1.09Å | 0.00Å | |
| N1 | H11 | sing | 1.01Å | 0.00Å | |
| N1 | H12 | sing | 1.01Å | 0.00Å | |
| C7 | O2 | doub | 1.21Å | 0.00Å | |
| C7 | C8 | sing | 1.51Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C8 | H13 | sing | 1.09Å | 0.00Å | |
| C8 | H14 | sing | 1.09Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C9 | H15 | sing | 1.09Å | 0.00Å | |
| C9 | H16 | sing | 1.09Å | 0.00Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C10 | H17 | sing | 1.09Å | 0.00Å | |
| C10 | H18 | sing | 1.09Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C11 | H19 | sing | 1.09Å | 0.00Å | |
| C11 | H20 | sing | 1.09Å | 0.00Å | |
| C12 | N2 | sing | 1.47Å | 0.00Å | |
| C12 | H21 | sing | 1.09Å | 0.00Å | |
| C12 | H22 | sing | 1.09Å | 0.00Å | |
| N2 | H23 | sing | 0.97Å | 0.00Å | |
| C13 | O3 | doub | 1.21Å | 0.00Å | |
| C13 | C14 | sing | 1.51Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C14 | H24 | sing | 1.09Å | 0.00Å | |
| C14 | H25 | sing | 1.09Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C15 | H26 | sing | 1.09Å | 0.00Å | |
| C15 | H27 | sing | 1.09Å | 0.00Å | |
| C16 | C17 | sing | 1.53Å | 0.00Å | |
| C16 | H28 | sing | 1.09Å | 0.00Å | |
| C16 | H29 | sing | 1.09Å | 0.00Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C17 | H30 | sing | 1.09Å | 0.00Å | |
| C17 | H31 | sing | 1.09Å | 0.00Å | |
| C18 | N3 | sing | 1.47Å | 0.00Å | |
| C18 | H32 | sing | 1.09Å | 0.00Å | |
| C18 | H33 | sing | 1.09Å | 0.00Å | |
| N3 | H34 | sing | 0.97Å | 0.00Å | |
| C19 | O4 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | N4 | sing | 1.47Å | 1.48Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| N4 | H45 | sing | 0.97Å | 1.00Å | |
| O5 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | N5 | sing | 1.46Å | 1.47Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| N5 | H47 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | O6 | sing | 1.36Å | 1.40Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | H52 | sing | 1.08Å | 1.08Å | |
| C33 | H53 | sing | 1.08Å | 1.08Å | |
| O6 | C34 | sing | 1.43Å | 1.44Å | |
| C34 | C35 | sing | 1.51Å | 1.53Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | H56 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | H57 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H58 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | H59 | sing | 1.08Å | 1.08Å | |
| C40 | H60 | sing | 1.08Å | 1.08Å | |
| N6 | C41 | sing | 1.46Å | 1.47Å | |
| N6 | H61 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | H62 | sing | 1.09Å | 1.10Å | |
| C42 | O7 | doub | 1.21Å | 1.22Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | N7 | sing | 1.47Å | 1.47Å | |
| C54 | C44 | sing | 1.51Å | 1.51Å | |
| C45 | C44 | sing | 1.53Å | 1.56Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.57Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| O8 | C46 | sing | 1.43Å | 1.44Å | |
| C46 | C53 | sing | 1.51Å | 1.54Å | |
| C46 | C47 | sing | 1.51Å | 1.54Å | |
| O8 | H69 | sing | 0.97Å | 0.95Å | |
| O9 | C47 | doub | 1.21Å | 1.22Å | |
| C47 | N8 | sing | 1.34Å | 1.35Å | |
| C48 | N8 | sing | 1.40Å | 1.40Å | |
| N8 | H70 | sing | 0.97Å | 1.00Å | |
| C53 | C48 | doub | 1.39Å | 1.39Å | Aromatic |
| C48 | C49 | sing | 1.39Å | 1.40Å | Aromatic |
| C50 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | H71 | sing | 1.08Å | 1.08Å | |
| C51 | C50 | sing | 1.38Å | 1.41Å | Aromatic |
| C50 | H72 | sing | 1.08Å | 1.08Å | |
| C52 | C51 | doub | 1.38Å | 1.41Å | Aromatic |
| C51 | H73 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.38Å | 1.40Å | Aromatic |
| C52 | H74 | sing | 1.08Å | 1.08Å | |
| O10 | C54 | doub | 1.21Å | 1.22Å | |
| N7 | H75 | sing | 0.97Å | 1.00Å | |
| N9 | C55 | sing | 1.47Å | 1.46Å | |
| N9 | H76 | sing | 0.97Å | 1.00Å | |
| C55 | C56 | sing | 1.51Å | 1.53Å | |
| C55 | H77 | sing | 1.09Å | 1.10Å | |
| C55 | H78 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | doub | 1.38Å | 1.40Å | Aromatic |
| C56 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
| C57 | C58 | sing | 1.38Å | 1.40Å | Aromatic |
| C57 | H79 | sing | 1.08Å | 1.08Å | |
| C58 | C59 | doub | 1.38Å | 1.40Å | Aromatic |
| C58 | H80 | sing | 1.08Å | 1.08Å | |
| C59 | C60 | sing | 1.38Å | 1.40Å | Aromatic |
| C59 | H81 | sing | 1.08Å | 1.08Å | |
| C60 | C61 | doub | 1.38Å | 1.40Å | Aromatic |
| C60 | H82 | sing | 1.08Å | 1.08Å | |
| C61 | H83 | sing | 1.08Å | 1.08Å | |
| C1 | N2 | sing | 1.35Å | 0.00Å | |
| C7 | N3 | sing | 1.35Å | 0.00Å | |
| C13 | N4 | sing | 1.35Å | 142.72Å | |
| C19 | N5 | sing | 1.35Å | 1.36Å | |
| C25 | N6 | sing | 1.35Å | 1.36Å | |
| C42 | N7 | sing | 1.35Å | 1.36Å | |
| C54 | N9 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 120.0° |
| O1 | C1 | N2 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 109.4° |
| C1 | C2 | H1 | 90.0° | 109.5° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C2 | C1 | N2 | 90.0° | 120.0° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.4° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C2 | C3 | H3 | 90.0° | 109.5° |
| C2 | C3 | H4 | 90.0° | 109.5° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| C4 | C3 | H3 | 90.0° | 109.5° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C3 | C4 | H5 | 90.0° | 109.5° |
| C3 | C4 | H6 | 90.0° | 109.5° |
| H3 | C3 | H4 | 90.0° | 109.5° |
| C5 | C4 | H5 | 90.0° | 109.5° |
| C5 | C4 | H6 | 90.0° | 109.4° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C4 | C5 | H7 | 90.0° | 109.5° |
| C4 | C5 | H8 | 90.0° | 109.5° |
| H5 | C4 | H6 | 90.0° | 109.5° |
| C6 | C5 | H7 | 90.0° | 109.5° |
| C6 | C5 | H8 | 90.0° | 109.5° |
| C5 | C6 | N1 | 90.0° | 109.5° |
| C5 | C6 | H9 | 90.0° | 109.4° |
| C5 | C6 | H10 | 90.0° | 109.5° |
| H7 | C5 | H8 | 90.0° | 109.4° |
| N1 | C6 | H9 | 90.0° | 109.4° |
| N1 | C6 | H10 | 90.0° | 109.5° |
| C6 | N1 | H11 | 90.0° | 111.0° |
| C6 | N1 | H12 | 90.0° | 111.0° |
| H9 | C6 | H10 | 90.0° | 109.5° |
| H11 | N1 | H12 | 90.0° | 111.0° |
| O2 | C7 | C8 | 90.0° | 120.0° |
| O2 | C7 | N3 | 90.0° | 120.0° |
| C7 | C8 | C9 | 90.0° | 109.4° |
| C7 | C8 | H13 | 90.0° | 109.5° |
| C7 | C8 | H14 | 90.0° | 109.5° |
| C8 | C7 | N3 | 90.0° | 120.0° |
| C9 | C8 | H13 | 90.0° | 109.5° |
| C9 | C8 | H14 | 90.0° | 109.5° |
| C8 | C9 | C10 | 90.0° | 109.4° |
| C8 | C9 | H15 | 90.0° | 109.5° |
| C8 | C9 | H16 | 90.0° | 109.5° |
| H13 | C8 | H14 | 90.0° | 109.5° |
| C10 | C9 | H15 | 90.0° | 109.5° |
| C10 | C9 | H16 | 90.0° | 109.5° |
| C9 | C10 | C11 | 90.0° | 109.5° |
| C9 | C10 | H17 | 90.0° | 109.5° |
| C9 | C10 | H18 | 90.0° | 109.5° |
| H15 | C9 | H16 | 90.0° | 109.5° |
| C11 | C10 | H17 | 90.0° | 109.4° |
| C11 | C10 | H18 | 90.0° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C10 | C11 | H19 | 90.0° | 109.4° |
| C10 | C11 | H20 | 90.0° | 109.5° |
| H17 | C10 | H18 | 90.0° | 109.4° |
| C12 | C11 | H19 | 90.0° | 109.5° |
| C12 | C11 | H20 | 90.0° | 109.5° |
| C11 | C12 | N2 | 90.0° | 109.5° |
| C11 | C12 | H21 | 90.0° | 109.5° |
| C11 | C12 | H22 | 90.0° | 109.5° |
| H19 | C11 | H20 | 90.0° | 109.5° |
| N2 | C12 | H21 | 90.0° | 109.4° |
| N2 | C12 | H22 | 90.0° | 109.5° |
| C12 | N2 | H23 | 90.0° | 120.0° |
| C12 | N2 | C1 | 90.0° | 120.0° |
| H21 | C12 | H22 | 90.0° | 109.5° |
| H23 | N2 | C1 | 90.0° | 120.0° |
| O3 | C13 | C14 | 90.0° | 120.0° |
| O3 | C13 | N4 | 90.0° | 120.0° |
| C13 | C14 | C15 | 90.0° | 109.5° |
| C13 | C14 | H24 | 90.0° | 109.4° |
| C13 | C14 | H25 | 90.0° | 109.5° |
| C14 | C13 | N4 | 90.0° | 120.0° |
| C15 | C14 | H24 | 90.0° | 109.4° |
| C15 | C14 | H25 | 90.0° | 109.5° |
| C14 | C15 | C16 | 90.0° | 109.5° |
| C14 | C15 | H26 | 90.0° | 109.5° |
| C14 | C15 | H27 | 90.0° | 109.5° |
| H24 | C14 | H25 | 90.0° | 109.5° |
| C16 | C15 | H26 | 90.0° | 109.4° |
| C16 | C15 | H27 | 90.0° | 109.5° |
| C15 | C16 | C17 | 90.0° | 109.5° |
| C15 | C16 | H28 | 90.0° | 109.4° |
| C15 | C16 | H29 | 90.0° | 109.5° |
| H26 | C15 | H27 | 90.0° | 109.5° |
| C17 | C16 | H28 | 90.0° | 109.5° |
| C17 | C16 | H29 | 90.0° | 109.5° |
| C16 | C17 | C18 | 90.0° | 109.4° |
| C16 | C17 | H30 | 90.0° | 109.5° |
| C16 | C17 | H31 | 90.0° | 109.5° |
| H28 | C16 | H29 | 90.0° | 109.4° |
| C18 | C17 | H30 | 90.0° | 109.5° |
| C18 | C17 | H31 | 90.0° | 109.5° |
| C17 | C18 | N3 | 90.0° | 109.4° |
| C17 | C18 | H32 | 90.0° | 109.5° |
| C17 | C18 | H33 | 90.0° | 109.5° |
| H30 | C17 | H31 | 90.0° | 109.5° |
| N3 | C18 | H32 | 90.0° | 109.4° |
| N3 | C18 | H33 | 90.0° | 109.4° |
| C18 | N3 | H34 | 90.0° | 120.0° |
| C18 | N3 | C7 | 90.0° | 120.0° |
| H32 | C18 | H33 | 90.0° | 109.5° |
| H34 | N3 | C7 | 90.0° | 120.0° |
| O4 | C19 | C20 | 120.4° | 120.0° |
| O4 | C19 | N5 | 122.5° | 120.0° |
| C19 | C20 | C21 | 114.3° | 109.5° |
| C19 | C20 | H35 | 108.3° | 109.5° |
| C19 | C20 | H36 | 108.2° | 109.5° |
| C20 | C19 | N5 | 117.1° | 120.0° |
| C21 | C20 | H35 | 108.2° | 109.4° |
| C21 | C20 | H36 | 108.3° | 109.5° |
| C20 | C21 | C22 | 112.2° | 109.5° |
| C20 | C21 | H37 | 108.8° | 109.4° |
| C20 | C21 | H38 | 108.8° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| C22 | C21 | H37 | 108.8° | 109.5° |
| C22 | C21 | H38 | 108.8° | 109.5° |
| C21 | C22 | C23 | 111.4° | 109.4° |
| C21 | C22 | H39 | 109.0° | 109.4° |
| C21 | C22 | H40 | 109.0° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.4° |
| C23 | C22 | H39 | 109.0° | 109.5° |
| C23 | C22 | H40 | 109.0° | 109.5° |
| C22 | C23 | C24 | 112.2° | 109.4° |
| C22 | C23 | H41 | 108.8° | 109.5° |
| C22 | C23 | H42 | 108.8° | 109.5° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| C24 | C23 | H41 | 108.8° | 109.5° |
| C24 | C23 | H42 | 108.8° | 109.5° |
| C23 | C24 | N4 | 110.1° | 109.4° |
| C23 | C24 | H43 | 109.3° | 109.5° |
| C23 | C24 | H44 | 109.3° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| N4 | C24 | H43 | 109.3° | 109.5° |
| N4 | C24 | H44 | 109.3° | 109.5° |
| C24 | N4 | H45 | 125.6° | 120.1° |
| C24 | N4 | C13 | 108.8° | 120.0° |
| H43 | C24 | H44 | 109.5° | 109.5° |
| H45 | N4 | C13 | 125.6° | 119.9° |
| O5 | C25 | C26 | 118.2° | 120.0° |
| O5 | C25 | N6 | 123.4° | 120.0° |
| C25 | C26 | C27 | 109.6° | 109.4° |
| C25 | C26 | N5 | 109.6° | 109.4° |
| C25 | C26 | H46 | 108.0° | 109.5° |
| C26 | C25 | N6 | 118.4° | 120.0° |
| C27 | C26 | N5 | 113.3° | 109.5° |
| C27 | C26 | H46 | 107.5° | 109.5° |
| C26 | C27 | C28 | 114.2° | 109.4° |
| C26 | C27 | H48 | 108.3° | 109.5° |
| C26 | C27 | H49 | 108.3° | 109.4° |
| N5 | C26 | H46 | 108.7° | 109.5° |
| C26 | N5 | H47 | 119.6° | 120.0° |
| C26 | N5 | C19 | 120.7° | 120.0° |
| H47 | N5 | C19 | 119.6° | 120.0° |
| C28 | C27 | H48 | 108.3° | 109.4° |
| C28 | C27 | H49 | 108.3° | 109.5° |
| C27 | C28 | C33 | 122.8° | 120.0° |
| C27 | C28 | C29 | 118.3° | 119.9° |
| H48 | C27 | H49 | 109.5° | 109.6° |
| C33 | C28 | C29 | 118.9° | 120.1° |
| C28 | C33 | C32 | 120.5° | 120.1° |
| C28 | C33 | H53 | 119.7° | 120.0° |
| C28 | C29 | C30 | 120.7° | 120.1° |
| C28 | C29 | H50 | 119.6° | 120.0° |
| C30 | C29 | H50 | 119.6° | 120.0° |
| C29 | C30 | C31 | 120.0° | 119.9° |
| C29 | C30 | H51 | 120.0° | 120.1° |
| C31 | C30 | H51 | 120.0° | 120.0° |
| C30 | C31 | C32 | 119.7° | 119.9° |
| C30 | C31 | O6 | 120.1° | 120.1° |
| C32 | C31 | O6 | 120.2° | 120.0° |
| C31 | C32 | C33 | 120.2° | 119.9° |
| C31 | C32 | H52 | 120.0° | 120.0° |
| C31 | O6 | C34 | 114.9° | 117.0° |
| C33 | C32 | H52 | 119.9° | 120.0° |
| C32 | C33 | H53 | 119.8° | 119.9° |
| O6 | C34 | C35 | 108.4° | 109.5° |
| O6 | C34 | H54 | 109.8° | 109.4° |
| O6 | C34 | H55 | 109.7° | 109.5° |
| C35 | C34 | H54 | 109.8° | 109.5° |
| C35 | C34 | H55 | 109.8° | 109.5° |
| C34 | C35 | C36 | 121.0° | 120.0° |
| C34 | C35 | C40 | 119.6° | 120.0° |
| H54 | C34 | H55 | 109.4° | 109.4° |
| C36 | C35 | C40 | 119.4° | 120.0° |
| C35 | C36 | C37 | 120.3° | 120.1° |
| C35 | C36 | H56 | 119.9° | 120.0° |
| C35 | C40 | C39 | 120.4° | 120.0° |
| C35 | C40 | H60 | 119.8° | 120.0° |
| C37 | C36 | H56 | 119.9° | 120.0° |
| C36 | C37 | C38 | 120.0° | 119.9° |
| C36 | C37 | H57 | 120.0° | 120.1° |
| C38 | C37 | H57 | 120.0° | 120.0° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C37 | C38 | H58 | 120.0° | 120.0° |
| C39 | C38 | H58 | 120.0° | 120.0° |
| C38 | C39 | C40 | 119.9° | 120.0° |
| C38 | C39 | H59 | 120.0° | 120.0° |
| C40 | C39 | H59 | 120.0° | 120.0° |
| C39 | C40 | H60 | 119.8° | 120.0° |
| C41 | N6 | H61 | 118.7° | 120.0° |
| N6 | C41 | C42 | 110.1° | 109.5° |
| N6 | C41 | C43 | 110.1° | 109.5° |
| N6 | C41 | H62 | 109.2° | 109.5° |
| C41 | N6 | C25 | 122.5° | 120.0° |
| H61 | N6 | C25 | 118.8° | 120.0° |
| C42 | C41 | C43 | 110.6° | 109.5° |
| C42 | C41 | H62 | 108.6° | 109.5° |
| C41 | C42 | O7 | 118.3° | 120.0° |
| C41 | C42 | N7 | 117.9° | 120.0° |
| C43 | C41 | H62 | 108.2° | 109.4° |
| C41 | C43 | H63 | 109.5° | 109.5° |
| C41 | C43 | H64 | 109.5° | 109.5° |
| C41 | C43 | H65 | 109.5° | 109.4° |
| O7 | C42 | N7 | 123.8° | 120.0° |
| H63 | C43 | H64 | 109.5° | 109.5° |
| H63 | C43 | H65 | 109.5° | 109.5° |
| H64 | C43 | H65 | 109.5° | 109.5° |
| N7 | C44 | C54 | 108.0° | 109.5° |
| N7 | C44 | C45 | 111.4° | 109.4° |
| N7 | C44 | H66 | 108.8° | 109.5° |
| C44 | N7 | H75 | 118.4° | 120.0° |
| C44 | N7 | C42 | 123.2° | 120.0° |
| C54 | C44 | C45 | 112.7° | 109.5° |
| C54 | C44 | H66 | 108.2° | 109.5° |
| C44 | C54 | O10 | 119.8° | 120.0° |
| C44 | C54 | N9 | 117.3° | 120.0° |
| C45 | C44 | H66 | 107.7° | 109.5° |
| C44 | C45 | C46 | 118.4° | 109.5° |
| C44 | C45 | H67 | 107.2° | 109.5° |
| C44 | C45 | H68 | 107.2° | 109.5° |
| C46 | C45 | H67 | 107.2° | 109.5° |
| C46 | C45 | H68 | 107.2° | 109.4° |
| C45 | C46 | O8 | 113.5° | 110.4° |
| C45 | C46 | C53 | 113.9° | 110.6° |
| C45 | C46 | C47 | 109.2° | 110.5° |
| H67 | C45 | H68 | 109.4° | 109.5° |
| O8 | C46 | C53 | 108.7° | 110.5° |
| O8 | C46 | C47 | 109.9° | 110.6° |
| C46 | O8 | H69 | 109.5° | 114.0° |
| C53 | C46 | C47 | 100.8° | 104.0° |
| C46 | C53 | C48 | 107.1° | 106.4° |
| C46 | C53 | C52 | 132.8° | 132.8° |
| C46 | C47 | O9 | 123.7° | 126.4° |
| C46 | C47 | N8 | 110.4° | 107.1° |
| O9 | C47 | N8 | 125.8° | 126.5° |
| C47 | N8 | C48 | 109.7° | 112.3° |
| C47 | N8 | H70 | 125.1° | 123.9° |
| C48 | N8 | H70 | 125.1° | 123.8° |
| N8 | C48 | C53 | 111.9° | 110.2° |
| N8 | C48 | C49 | 125.2° | 130.9° |
| C53 | C48 | C49 | 122.9° | 119.0° |
| C48 | C53 | C52 | 120.1° | 120.8° |
| C48 | C49 | C50 | 117.0° | 120.1° |
| C48 | C49 | H71 | 121.5° | 119.9° |
| C50 | C49 | H71 | 121.5° | 119.9° |
| C49 | C50 | C51 | 120.7° | 120.4° |
| C49 | C50 | H72 | 119.7° | 119.8° |
| C51 | C50 | H72 | 119.7° | 119.8° |
| C50 | C51 | C52 | 121.2° | 119.8° |
| C50 | C51 | H73 | 119.4° | 120.1° |
| C52 | C51 | H73 | 119.4° | 120.0° |
| C51 | C52 | C53 | 118.0° | 119.9° |
| C51 | C52 | H74 | 121.0° | 120.0° |
| C53 | C52 | H74 | 121.0° | 120.1° |
| O10 | C54 | N9 | 122.9° | 120.1° |
| H75 | N7 | C42 | 118.4° | 120.0° |
| C55 | N9 | H76 | 119.5° | 120.0° |
| N9 | C55 | C56 | 110.1° | 109.5° |
| N9 | C55 | H77 | 109.3° | 109.5° |
| N9 | C55 | H78 | 109.3° | 109.5° |
| C55 | N9 | C54 | 121.1° | 120.0° |
| H76 | N9 | C54 | 119.4° | 120.1° |
| C56 | C55 | H77 | 109.3° | 109.5° |
| C56 | C55 | H78 | 109.3° | 109.5° |
| C55 | C56 | C57 | 120.2° | 120.0° |
| C55 | C56 | C61 | 120.3° | 120.0° |
| H77 | C55 | H78 | 109.5° | 109.4° |
| C57 | C56 | C61 | 119.5° | 120.0° |
| C56 | C57 | C58 | 120.2° | 120.0° |
| C56 | C57 | H79 | 119.9° | 120.1° |
| C56 | C61 | C60 | 120.3° | 120.0° |
| C56 | C61 | H83 | 119.8° | 120.1° |
| C58 | C57 | H79 | 119.9° | 120.0° |
| C57 | C58 | C59 | 120.2° | 120.0° |
| C57 | C58 | H80 | 119.9° | 120.0° |
| C59 | C58 | H80 | 119.9° | 120.0° |
| C58 | C59 | C60 | 119.7° | 120.0° |
| C58 | C59 | H81 | 120.1° | 120.0° |
| C60 | C59 | H81 | 120.1° | 120.0° |
| C59 | C60 | C61 | 120.1° | 120.0° |
| C59 | C60 | H82 | 120.0° | 120.0° |
| C61 | C60 | H82 | 119.9° | 120.0° |
| C60 | C61 | H83 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 90.0° | 179.7° |
| O1 | C1 | C2 | C3 | 90.0° | 0.0° |
| O1 | C1 | C2 | H1 | 90.0° | 119.9° |
| O1 | C1 | C2 | H2 | 90.0° | 120.0° |
| O1 | C1 | N2 | C12 | 90.0° | 0.0° |
| O1 | C1 | N2 | H23 | 90.0° | 179.9° |
| C1 | C2 | C3 | H1 | 90.0° | 120.0° |
| C1 | C2 | C3 | H2 | 90.0° | 120.0° |
| C1 | C2 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C3 | H3 | 90.0° | 60.0° |
| C1 | C2 | C3 | H4 | 90.0° | 60.0° |
| C2 | C1 | N2 | C12 | 90.0° | 179.7° |
| C2 | C1 | N2 | H23 | 90.0° | 0.2° |
| C3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | H3 | 90.0° | 120.0° |
| C2 | C3 | C4 | H4 | 90.0° | 120.0° |
| C2 | C3 | H3 | H4 | 90.0° | 120.0° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C2 | C3 | C4 | H5 | 90.0° | 60.0° |
| C2 | C3 | C4 | H6 | 90.0° | 60.0° |
| C3 | C2 | C1 | N2 | 90.0° | 179.7° |
| H1 | C2 | C3 | C4 | 90.0° | 60.0° |
| H1 | C2 | C3 | H3 | 90.0° | 180.0° |
| H1 | C2 | C3 | H4 | 90.0° | 60.0° |
| H1 | C2 | C1 | N2 | 90.0° | 59.8° |
| H2 | C2 | C3 | C4 | 90.0° | 60.0° |
| H2 | C2 | C3 | H3 | 90.0° | 60.0° |
| H2 | C2 | C3 | H4 | 90.0° | 180.0° |
| H2 | C2 | C1 | N2 | 90.0° | 60.3° |
| C4 | C3 | H3 | H4 | 90.0° | 120.0° |
| C3 | C4 | C5 | H5 | 90.0° | 120.0° |
| C3 | C4 | C5 | H6 | 90.0° | 120.0° |
| C3 | C4 | H5 | H6 | 90.0° | 120.0° |
| C3 | C4 | C5 | C6 | 90.0° | 180.0° |
| C3 | C4 | C5 | H7 | 90.0° | 60.0° |
| C3 | C4 | C5 | H8 | 90.0° | 60.0° |
| H3 | C3 | C4 | C5 | 90.0° | 60.0° |
| H3 | C3 | C4 | H5 | 90.0° | 180.0° |
| H3 | C3 | C4 | H6 | 90.0° | 59.9° |
| H4 | C3 | C4 | C5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H6 | 90.0° | 179.9° |
| C5 | C4 | H5 | H6 | 90.0° | 120.0° |
| C4 | C5 | C6 | H7 | 90.0° | 120.0° |
| C4 | C5 | C6 | H8 | 90.0° | 120.0° |
| C4 | C5 | H7 | H8 | 90.0° | 120.0° |
| C4 | C5 | C6 | N1 | 90.0° | 180.0° |
| C4 | C5 | C6 | H9 | 90.0° | 60.0° |
| C4 | C5 | C6 | H10 | 90.0° | 60.0° |
| H5 | C4 | C5 | C6 | 90.0° | 60.1° |
| H5 | C4 | C5 | H7 | 90.0° | 179.9° |
| H5 | C4 | C5 | H8 | 90.0° | 60.0° |
| H6 | C4 | C5 | C6 | 90.0° | 60.0° |
| H6 | C4 | C5 | H7 | 90.0° | 60.0° |
| H6 | C4 | C5 | H8 | 90.0° | 180.0° |
| C6 | C5 | H7 | H8 | 90.0° | 120.0° |
| C5 | C6 | N1 | H9 | 90.0° | 119.9° |
| C5 | C6 | N1 | H10 | 90.0° | 120.1° |
| C5 | C6 | H9 | H10 | 90.0° | 120.0° |
| C5 | C6 | N1 | H11 | 90.0° | 56.0° |
| C5 | C6 | N1 | H12 | 90.0° | 180.0° |
| H7 | C5 | C6 | N1 | 90.0° | 60.0° |
| H7 | C5 | C6 | H9 | 90.0° | 180.0° |
| H7 | C5 | C6 | H10 | 90.0° | 60.0° |
| H8 | C5 | C6 | N1 | 90.0° | 59.9° |
| H8 | C5 | C6 | H9 | 90.0° | 60.0° |
| H8 | C5 | C6 | H10 | 90.0° | 180.0° |
| N1 | C6 | H9 | H10 | 90.0° | 120.0° |
| C6 | N1 | H11 | H12 | 90.0° | 124.0° |
| H9 | C6 | N1 | H11 | 90.0° | 63.9° |
| H9 | C6 | N1 | H12 | 90.0° | 60.1° |
| H10 | C6 | N1 | H11 | 90.0° | 176.1° |
| H10 | C6 | N1 | H12 | 90.0° | 59.9° |
| O2 | C7 | C8 | N3 | 90.0° | 180.0° |
| O2 | C7 | C8 | C9 | 90.0° | 0.0° |
| O2 | C7 | C8 | H13 | 90.0° | 120.0° |
| O2 | C7 | C8 | H14 | 90.0° | 120.0° |
| O2 | C7 | N3 | C18 | 90.0° | 0.0° |
| O2 | C7 | N3 | H34 | 90.0° | 180.0° |
| C7 | C8 | C9 | H13 | 90.0° | 120.0° |
| C7 | C8 | C9 | H14 | 90.0° | 120.0° |
| C7 | C8 | H13 | H14 | 90.0° | 120.0° |
| C7 | C8 | C9 | C10 | 90.0° | 180.0° |
| C7 | C8 | C9 | H15 | 90.0° | 60.0° |
| C7 | C8 | C9 | H16 | 90.0° | 60.0° |
| C8 | C7 | N3 | C18 | 90.0° | 180.0° |
| C8 | C7 | N3 | H34 | 90.0° | 0.0° |
| C9 | C8 | H13 | H14 | 90.0° | 120.0° |
| C8 | C9 | C10 | H15 | 90.0° | 120.0° |
| C8 | C9 | C10 | H16 | 90.0° | 120.0° |
| C8 | C9 | H15 | H16 | 90.0° | 120.0° |
| C8 | C9 | C10 | C11 | 90.0° | 180.0° |
| C8 | C9 | C10 | H17 | 90.0° | 60.0° |
| C8 | C9 | C10 | H18 | 90.0° | 60.0° |
| C9 | C8 | C7 | N3 | 90.0° | 180.0° |
| H13 | C8 | C9 | C10 | 90.0° | 60.0° |
| H13 | C8 | C9 | H15 | 90.0° | 180.0° |
| H13 | C8 | C9 | H16 | 90.0° | 60.0° |
| H13 | C8 | C7 | N3 | 90.0° | 60.0° |
| H14 | C8 | C9 | C10 | 90.0° | 60.0° |
| H14 | C8 | C9 | H15 | 90.0° | 60.0° |
| H14 | C8 | C9 | H16 | 90.0° | 180.0° |
| H14 | C8 | C7 | N3 | 90.0° | 60.0° |
| C10 | C9 | H15 | H16 | 90.0° | 120.0° |
| C9 | C10 | C11 | H17 | 90.0° | 120.0° |
| C9 | C10 | C11 | H18 | 90.0° | 120.1° |
| C9 | C10 | H17 | H18 | 90.0° | 120.0° |
| C9 | C10 | C11 | C12 | 90.0° | 180.0° |
| C9 | C10 | C11 | H19 | 90.0° | 60.0° |
| C9 | C10 | C11 | H20 | 90.0° | 60.0° |
| H15 | C9 | C10 | C11 | 90.0° | 60.1° |
| H15 | C9 | C10 | H17 | 90.0° | NaN° |
| H15 | C9 | C10 | H18 | 90.0° | 60.0° |
| H16 | C9 | C10 | C11 | 90.0° | 60.0° |
| H16 | C9 | C10 | H17 | 90.0° | 60.0° |
| H16 | C9 | C10 | H18 | 90.0° | 180.0° |
| C11 | C10 | H17 | H18 | 90.0° | 120.0° |
| C10 | C11 | C12 | H19 | 90.0° | 119.9° |
| C10 | C11 | C12 | H20 | 90.0° | 120.0° |
| C10 | C11 | H19 | H20 | 90.0° | 120.0° |
| C10 | C11 | C12 | N2 | 90.0° | 180.0° |
| C10 | C11 | C12 | H21 | 90.0° | 60.1° |
| C10 | C11 | C12 | H22 | 90.0° | 60.0° |
| H17 | C10 | C11 | C12 | 90.0° | 60.0° |
| H17 | C10 | C11 | H19 | 90.0° | 180.0° |
| H17 | C10 | C11 | H20 | 90.0° | 60.0° |
| H18 | C10 | C11 | C12 | 90.0° | 59.9° |
| H18 | C10 | C11 | H19 | 90.0° | 60.1° |
| H18 | C10 | C11 | H20 | 90.0° | 180.0° |
| C12 | C11 | H19 | H20 | 90.0° | 120.0° |
| C11 | C12 | N2 | H21 | 90.0° | 120.0° |
| C11 | C12 | N2 | H22 | 90.0° | 120.0° |
| C11 | C12 | H21 | H22 | 90.0° | 120.0° |
| C11 | C12 | N2 | H23 | 90.0° | 0.1° |
| C11 | C12 | N2 | C1 | 90.0° | 180.0° |
| H19 | C11 | C12 | N2 | 90.0° | 60.1° |
| H19 | C11 | C12 | H21 | 90.0° | 180.0° |
| H19 | C11 | C12 | H22 | 90.0° | 60.0° |
| H20 | C11 | C12 | N2 | 90.0° | 60.0° |
| H20 | C11 | C12 | H21 | 90.0° | 60.0° |
| H20 | C11 | C12 | H22 | 90.0° | 180.0° |
| N2 | C12 | H21 | H22 | 90.0° | 120.0° |
| C12 | N2 | H23 | C1 | 90.0° | 179.9° |
| H21 | C12 | N2 | H23 | 90.0° | 120.1° |
| H21 | C12 | N2 | C1 | 90.0° | 60.0° |
| H22 | C12 | N2 | H23 | 90.0° | 119.9° |
| H22 | C12 | N2 | C1 | 90.0° | 60.0° |
| O3 | C13 | C14 | N4 | 90.0° | 179.9° |
| O3 | C13 | C14 | C15 | 90.0° | 0.1° |
| O3 | C13 | C14 | H24 | 90.0° | 120.0° |
| O3 | C13 | C14 | H25 | 90.0° | 120.0° |
| O3 | C13 | N4 | C24 | 90.0° | 0.0° |
| O3 | C13 | N4 | H45 | 90.0° | 180.0° |
| C13 | C14 | C15 | H24 | 90.0° | 119.9° |
| C13 | C14 | C15 | H25 | 90.0° | 120.0° |
| C13 | C14 | H24 | H25 | 90.0° | 120.0° |
| C13 | C14 | C15 | C16 | 90.0° | 180.0° |
| C13 | C14 | C15 | H26 | 90.0° | 60.0° |
| C13 | C14 | C15 | H27 | 90.0° | 60.0° |
| C14 | C13 | N4 | C24 | 90.0° | 180.0° |
| C14 | C13 | N4 | H45 | 90.0° | 0.1° |
| C15 | C14 | H24 | H25 | 90.0° | 120.1° |
| C14 | C15 | C16 | H26 | 90.0° | 120.0° |
| C14 | C15 | C16 | H27 | 90.0° | 120.0° |
| C14 | C15 | H26 | H27 | 90.0° | 120.0° |
| C14 | C15 | C16 | C17 | 90.0° | 180.0° |
| C14 | C15 | C16 | H28 | 90.0° | 60.0° |
| C14 | C15 | C16 | H29 | 90.0° | 59.9° |
| C15 | C14 | C13 | N4 | 90.0° | 180.0° |
| H24 | C14 | C15 | C16 | 90.0° | 60.1° |
| H24 | C14 | C15 | H26 | 90.0° | 179.9° |
| H24 | C14 | C15 | H27 | 90.0° | 59.9° |
| H24 | C14 | C13 | N4 | 90.0° | 60.1° |
| H25 | C14 | C15 | C16 | 90.0° | 60.0° |
| H25 | C14 | C15 | H26 | 90.0° | 60.0° |
| H25 | C14 | C15 | H27 | 90.0° | NaN° |
| H25 | C14 | C13 | N4 | 90.0° | 60.0° |
| C16 | C15 | H26 | H27 | 90.0° | 120.0° |
| C15 | C16 | C17 | H28 | 90.0° | 119.9° |
| C15 | C16 | C17 | H29 | 90.0° | 120.1° |
| C15 | C16 | H28 | H29 | 90.0° | 120.0° |
| C15 | C16 | C17 | C18 | 90.0° | 180.0° |
| C15 | C16 | C17 | H30 | 90.0° | 60.1° |
| C15 | C16 | C17 | H31 | 90.0° | 60.0° |
| H26 | C15 | C16 | C17 | 90.0° | 60.0° |
| H26 | C15 | C16 | H28 | 90.0° | NaN° |
| H26 | C15 | C16 | H29 | 90.0° | 60.1° |
| H27 | C15 | C16 | C17 | 90.0° | 60.0° |
| H27 | C15 | C16 | H28 | 90.0° | 60.0° |
| H27 | C15 | C16 | H29 | 90.0° | 180.0° |
| C17 | C16 | H28 | H29 | 90.0° | 120.0° |
| C16 | C17 | C18 | H30 | 90.0° | 120.0° |
| C16 | C17 | C18 | H31 | 90.0° | 120.0° |
| C16 | C17 | H30 | H31 | 90.0° | 120.0° |
| C16 | C17 | C18 | N3 | 90.0° | 180.0° |
| C16 | C17 | C18 | H32 | 90.0° | 60.1° |
| C16 | C17 | C18 | H33 | 90.0° | 60.0° |
| H28 | C16 | C17 | C18 | 90.0° | 60.0° |
| H28 | C16 | C17 | H30 | 90.0° | 180.0° |
| H28 | C16 | C17 | H31 | 90.0° | 60.0° |
| H29 | C16 | C17 | C18 | 90.0° | 60.0° |
| H29 | C16 | C17 | H30 | 90.0° | 60.0° |
| H29 | C16 | C17 | H31 | 90.0° | 180.0° |
| C18 | C17 | H30 | H31 | 90.0° | 120.0° |
| C17 | C18 | N3 | H32 | 90.0° | 120.0° |
| C17 | C18 | N3 | H33 | 90.0° | 120.0° |
| C17 | C18 | H32 | H33 | 90.0° | 120.1° |
| C17 | C18 | N3 | H34 | 90.0° | 0.0° |
| C17 | C18 | N3 | C7 | 90.0° | 180.0° |
| H30 | C17 | C18 | N3 | 90.0° | 60.0° |
| H30 | C17 | C18 | H32 | 90.0° | 180.0° |
| H30 | C17 | C18 | H33 | 90.0° | 60.0° |
| H31 | C17 | C18 | N3 | 90.0° | 60.0° |
| H31 | C17 | C18 | H32 | 90.0° | 60.0° |
| H31 | C17 | C18 | H33 | 90.0° | 180.0° |
| N3 | C18 | H32 | H33 | 90.0° | 119.9° |
| C18 | N3 | H34 | C7 | 90.0° | 180.0° |
| H32 | C18 | N3 | H34 | 90.0° | 120.0° |
| H32 | C18 | N3 | C7 | 90.0° | 60.0° |
| H33 | C18 | N3 | H34 | 90.0° | 120.0° |
| H33 | C18 | N3 | C7 | 90.0° | 60.0° |
| O4 | C19 | C20 | N5 | 180.0° | 180.0° |
| O4 | C19 | C20 | C21 | 20.5° | 0.1° |
| O4 | C19 | C20 | H35 | 141.2° | 120.0° |
| O4 | C19 | C20 | H36 | 100.2° | 120.0° |
| O4 | C19 | N5 | C26 | 48.4° | 0.0° |
| O4 | C19 | N5 | H47 | 131.6° | 180.0° |
| C19 | C20 | C21 | H35 | 120.7° | 120.0° |
| C19 | C20 | C21 | H36 | 120.7° | 120.1° |
| C19 | C20 | H35 | H36 | 117.8° | 120.0° |
| C19 | C20 | C21 | C22 | 137.7° | 180.0° |
| C19 | C20 | C21 | H37 | 17.3° | 60.0° |
| C19 | C20 | C21 | H38 | 101.9° | 59.9° |
| C20 | C19 | N5 | C26 | 131.6° | 180.0° |
| C20 | C19 | N5 | H47 | 48.4° | 0.0° |
| C21 | C20 | H35 | H36 | 117.8° | 120.0° |
| C20 | C21 | C22 | H37 | 120.4° | 119.9° |
| C20 | C21 | C22 | H38 | 120.4° | 120.1° |
| C20 | C21 | H37 | H38 | 118.8° | 120.0° |
| C20 | C21 | C22 | C23 | 97.4° | 180.0° |
| C20 | C21 | C22 | H39 | 142.4° | 60.0° |
| C20 | C21 | C22 | H40 | 22.9° | 59.9° |
| C21 | C20 | C19 | N5 | 159.5° | 180.0° |
| H35 | C20 | C21 | C22 | 101.6° | 60.0° |
| H35 | C20 | C21 | H37 | 138.0° | 180.0° |
| H35 | C20 | C21 | H38 | 18.8° | 60.1° |
| H35 | C20 | C19 | N5 | 38.8° | 60.0° |
| H36 | C20 | C21 | C22 | 17.0° | 59.9° |
| H36 | C20 | C21 | H37 | 103.4° | 60.0° |
| H36 | C20 | C21 | H38 | 137.4° | 180.0° |
| H36 | C20 | C19 | N5 | 79.8° | 60.0° |
| C22 | C21 | H37 | H38 | 118.8° | 120.0° |
| C21 | C22 | C23 | H39 | 120.3° | 119.9° |
| C21 | C22 | C23 | H40 | 120.3° | 120.0° |
| C21 | C22 | H39 | H40 | 119.1° | 120.0° |
| C21 | C22 | C23 | C24 | 106.3° | 180.0° |
| C21 | C22 | C23 | H41 | 133.3° | 60.0° |
| C21 | C22 | C23 | H42 | 14.1° | 60.0° |
| H37 | C21 | C22 | C23 | 23.0° | 60.0° |
| H37 | C21 | C22 | H39 | 97.2° | 180.0° |
| H37 | C21 | C22 | H40 | 143.3° | 60.0° |
| H38 | C21 | C22 | C23 | 142.2° | 60.0° |
| H38 | C21 | C22 | H39 | 21.9° | 60.0° |
| H38 | C21 | C22 | H40 | 97.5° | 180.0° |
| C23 | C22 | H39 | H40 | 119.1° | 120.1° |
| C22 | C23 | C24 | H41 | 120.4° | 120.0° |
| C22 | C23 | C24 | H42 | 120.4° | 120.0° |
| C22 | C23 | H41 | H42 | 118.8° | 120.0° |
| C22 | C23 | C24 | N4 | 162.6° | 180.0° |
| C22 | C23 | C24 | H43 | 42.5° | 60.0° |
| C22 | C23 | C24 | H44 | 77.3° | 60.0° |
| H39 | C22 | C23 | C24 | 14.0° | 60.0° |
| H39 | C22 | C23 | H41 | 106.4° | 180.0° |
| H39 | C22 | C23 | H42 | 134.4° | 60.0° |
| H40 | C22 | C23 | C24 | 133.4° | 60.0° |
| H40 | C22 | C23 | H41 | 13.0° | 60.0° |
| H40 | C22 | C23 | H42 | 106.2° | 180.0° |
| C24 | C23 | H41 | H42 | 118.8° | 120.0° |
| C23 | C24 | N4 | H43 | 120.1° | 120.0° |
| C23 | C24 | N4 | H44 | 120.1° | 120.0° |
| C23 | C24 | H43 | H44 | 119.7° | 120.0° |
| C23 | C24 | N4 | H45 | 150.3° | 0.0° |
| C23 | C24 | N4 | C13 | 29.7° | 180.0° |
| H41 | C23 | C24 | N4 | 77.0° | 60.0° |
| H41 | C23 | C24 | H43 | 162.9° | 180.0° |
| H41 | C23 | C24 | H44 | 43.1° | 60.0° |
| H42 | C23 | C24 | N4 | 42.2° | 60.0° |
| H42 | C23 | C24 | H43 | 77.9° | 60.0° |
| H42 | C23 | C24 | H44 | 162.3° | 180.0° |
| N4 | C24 | H43 | H44 | 119.7° | 120.0° |
| C24 | N4 | H45 | C13 | 180.0° | 179.9° |
| H43 | C24 | N4 | H45 | 30.2° | 120.0° |
| H43 | C24 | N4 | C13 | 149.8° | 60.0° |
| H44 | C24 | N4 | H45 | 89.6° | 119.9° |
| H44 | C24 | N4 | C13 | 90.4° | 60.0° |
| O5 | C25 | C26 | N6 | 179.9° | 179.9° |
| O5 | C25 | C26 | C27 | 112.7° | 120.0° |
| O5 | C25 | C26 | N5 | 12.2° | 0.1° |
| O5 | C25 | C26 | H46 | 130.4° | 119.9° |
| O5 | C25 | N6 | C41 | 17.3° | 0.0° |
| O5 | C25 | N6 | H61 | 162.7° | 180.0° |
| C25 | C26 | C27 | N5 | 122.7° | 119.9° |
| C25 | C26 | C27 | H46 | 117.2° | 120.0° |
| C25 | C26 | N5 | H46 | 117.9° | 120.0° |
| C25 | C26 | N5 | H47 | 77.0° | 25.0° |
| C25 | C26 | C27 | C28 | 166.3° | 175.0° |
| C25 | C26 | C27 | H48 | 45.6° | 65.0° |
| C25 | C26 | C27 | H49 | 73.0° | 55.1° |
| C26 | C25 | N6 | C41 | 162.8° | 180.0° |
| C26 | C25 | N6 | H61 | 17.2° | 0.0° |
| C25 | C26 | N5 | C19 | 103.1° | 155.0° |
| C27 | C26 | N5 | H46 | 119.5° | 120.0° |
| C27 | C26 | N5 | H47 | 45.7° | 95.0° |
| C26 | C27 | C28 | H48 | 120.7° | 120.0° |
| C26 | C27 | C28 | H49 | 120.7° | 119.9° |
| C26 | C27 | H48 | H49 | 117.9° | 120.0° |
| C26 | C27 | C28 | C33 | 43.7° | 90.0° |
| C26 | C27 | C28 | C29 | 137.1° | 89.7° |
| C27 | C26 | N5 | C19 | 134.2° | 85.0° |
| C27 | C26 | C25 | N6 | 67.4° | 60.0° |
| C26 | N5 | H47 | C19 | 180.0° | 180.0° |
| N5 | C26 | C27 | C28 | 43.6° | 65.0° |
| N5 | C26 | C27 | H48 | 77.1° | 54.9° |
| N5 | C26 | C27 | H49 | 164.3° | 175.0° |
| N5 | C26 | C25 | N6 | 167.7° | 180.0° |
| H46 | C26 | N5 | H47 | 165.2° | 145.0° |
| H46 | C26 | C27 | C28 | 76.5° | 55.0° |
| H46 | C26 | C27 | H48 | 162.8° | 174.9° |
| H46 | C26 | C27 | H49 | 44.2° | 65.0° |
| H46 | C26 | N5 | C19 | 14.8° | 35.0° |
| H46 | C26 | C25 | N6 | 49.5° | 60.0° |
| C28 | C27 | H48 | H49 | 117.9° | 120.0° |
| C27 | C28 | C33 | C29 | 179.2° | 179.7° |
| C27 | C28 | C29 | C30 | 179.7° | 179.9° |
| C27 | C28 | C29 | H50 | 0.3° | 0.0° |
| C27 | C28 | C33 | C32 | 179.9° | 179.7° |
| C27 | C28 | C33 | H53 | 0.1° | 0.1° |
| H48 | C27 | C28 | C33 | 164.4° | 30.0° |
| H48 | C27 | C28 | C29 | 16.4° | 150.3° |
| H49 | C27 | C28 | C33 | 77.0° | 150.0° |
| H49 | C27 | C28 | C29 | 102.2° | 30.2° |
| C33 | C28 | C29 | C30 | 0.4° | 0.3° |
| C33 | C28 | C29 | H50 | 179.6° | 179.8° |
| C28 | C33 | C32 | C31 | 0.4° | 0.5° |
| C28 | C33 | C32 | H53 | 180.0° | 179.8° |
| C28 | C33 | C32 | H52 | 179.7° | 179.7° |
| C28 | C29 | C30 | H50 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.1° | 0.1° |
| C28 | C29 | C30 | H51 | 180.0° | 180.0° |
| C29 | C28 | C33 | C32 | 0.6° | 0.5° |
| C29 | C28 | C33 | H53 | 179.4° | 179.7° |
| C29 | C30 | C31 | H51 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.4° | 0.1° |
| C29 | C30 | C31 | O6 | 179.8° | 180.0° |
| H50 | C29 | C30 | C31 | 179.9° | 180.0° |
| H50 | C29 | C30 | H51 | 0.0° | 0.1° |
| C30 | C31 | C32 | O6 | 179.5° | 179.9° |
| C30 | C31 | C32 | C33 | 0.2° | 0.3° |
| C30 | C31 | C32 | H52 | 179.8° | 180.0° |
| C30 | C31 | O6 | C34 | 83.5° | 180.0° |
| H51 | C30 | C31 | C32 | 179.7° | 180.0° |
| H51 | C30 | C31 | O6 | 0.2° | 0.1° |
| C31 | C32 | C33 | H52 | 180.0° | 179.8° |
| C31 | C32 | C33 | H53 | 179.6° | 179.7° |
| C32 | C31 | O6 | C34 | 97.0° | 0.0° |
| O6 | C31 | C32 | C33 | 179.6° | 179.8° |
| O6 | C31 | C32 | H52 | 0.4° | 0.0° |
| C31 | O6 | C34 | C35 | 172.9° | 180.0° |
| C31 | O6 | C34 | H54 | 53.0° | 60.0° |
| C31 | O6 | C34 | H55 | 67.3° | 60.0° |
| H52 | C32 | C33 | H53 | 0.3° | 0.1° |
| O6 | C34 | C35 | H54 | 119.9° | 120.0° |
| O6 | C34 | C35 | H55 | 119.8° | 120.0° |
| O6 | C34 | H54 | H55 | 120.5° | 120.0° |
| O6 | C34 | C35 | C36 | 123.4° | 89.7° |
| O6 | C34 | C35 | C40 | 56.6° | 90.0° |
| C35 | C34 | H54 | H55 | 120.5° | 120.0° |
| C34 | C35 | C36 | C40 | 180.0° | 179.7° |
| C34 | C35 | C36 | C37 | 180.0° | 180.0° |
| C34 | C35 | C36 | H56 | 0.0° | 0.0° |
| C34 | C35 | C40 | C39 | 179.9° | 179.8° |
| C34 | C35 | C40 | H60 | 0.1° | 0.0° |
| H54 | C34 | C35 | C36 | 3.5° | 150.3° |
| H54 | C34 | C35 | C40 | 176.5° | 30.0° |
| H55 | C34 | C35 | C36 | 116.8° | 30.3° |
| H55 | C34 | C35 | C40 | 63.2° | 150.0° |
| C35 | C36 | C37 | H56 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.0° | 0.0° |
| C35 | C36 | C37 | H57 | 180.0° | 180.0° |
| C36 | C35 | C40 | C39 | 0.1° | 0.5° |
| C36 | C35 | C40 | H60 | 179.9° | 179.7° |
| C40 | C35 | C36 | C37 | 0.0° | 0.3° |
| C40 | C35 | C36 | H56 | 180.0° | 179.7° |
| C35 | C40 | C39 | C38 | 0.1° | 0.5° |
| C35 | C40 | C39 | H60 | 180.0° | 179.8° |
| C35 | C40 | C39 | H59 | 179.9° | 179.7° |
| C36 | C37 | C38 | H57 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.0° |
| C36 | C37 | C38 | H58 | 180.0° | 179.9° |
| H56 | C36 | C37 | C38 | 180.0° | 180.0° |
| H56 | C36 | C37 | H57 | 0.0° | 0.0° |
| C37 | C38 | C39 | H58 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.2° |
| C37 | C38 | C39 | H59 | 180.0° | 180.0° |
| H57 | C37 | C38 | C39 | 180.0° | 180.0° |
| H57 | C37 | C38 | H58 | 0.0° | 0.1° |
| C38 | C39 | C40 | H59 | 180.0° | 179.8° |
| C38 | C39 | C40 | H60 | 179.9° | 179.7° |
| H58 | C38 | C39 | C40 | 180.0° | 179.8° |
| H58 | C38 | C39 | H59 | 0.0° | 0.1° |
| H59 | C39 | C40 | H60 | 0.1° | 0.1° |
| C41 | N6 | H61 | C25 | 180.0° | 180.0° |
| N6 | C41 | C42 | C43 | 122.0° | 120.1° |
| N6 | C41 | C42 | H62 | 119.5° | 120.0° |
| N6 | C41 | C43 | H62 | 119.3° | 120.0° |
| N6 | C41 | C42 | O7 | 52.2° | 0.0° |
| N6 | C41 | C43 | H63 | 180.0° | 180.0° |
| N6 | C41 | C43 | H64 | 60.0° | 60.0° |
| N6 | C41 | C43 | H65 | 60.0° | 60.0° |
| N6 | C41 | C42 | N7 | 127.1° | 180.0° |
| H61 | N6 | C41 | C42 | 108.7° | 25.0° |
| H61 | N6 | C41 | C43 | 13.5° | 95.0° |
| H61 | N6 | C41 | H62 | 132.2° | 145.0° |
| C42 | C41 | C43 | H62 | 118.8° | 120.0° |
| C41 | C42 | O7 | N7 | 179.3° | 180.0° |
| C42 | C41 | C43 | H63 | 58.1° | 60.0° |
| C42 | C41 | C43 | H64 | 178.1° | 180.0° |
| C42 | C41 | C43 | H65 | 61.9° | 60.1° |
| C41 | C42 | N7 | C44 | 153.7° | 180.0° |
| C41 | C42 | N7 | H75 | 26.3° | 0.1° |
| C42 | C41 | N6 | C25 | 71.3° | 155.0° |
| C43 | C41 | C42 | O7 | 69.8° | 120.0° |
| C41 | C43 | H63 | H64 | 120.0° | 120.0° |
| C41 | C43 | H63 | H65 | 120.0° | 120.0° |
| C41 | C43 | H64 | H65 | 120.0° | 119.9° |
| C43 | C41 | N6 | C25 | 166.5° | 85.0° |
| C43 | C41 | C42 | N7 | 110.9° | 59.9° |
| H62 | C41 | C42 | O7 | 171.7° | 120.0° |
| H62 | C41 | C43 | H63 | 60.7° | 60.0° |
| H62 | C41 | C43 | H64 | 59.3° | 60.0° |
| H62 | C41 | C43 | H65 | 179.3° | 179.9° |
| H62 | C41 | N6 | C25 | 47.8° | 35.0° |
| H62 | C41 | C42 | N7 | 7.7° | 60.0° |
| O7 | C42 | N7 | C44 | 27.0° | 0.0° |
| O7 | C42 | N7 | H75 | 152.9° | 180.0° |
| H63 | C43 | H64 | H65 | 120.0° | 120.1° |
| N7 | C44 | C54 | C45 | 123.4° | 120.0° |
| N7 | C44 | C54 | H66 | 117.6° | 120.0° |
| N7 | C44 | C45 | H66 | 119.2° | 120.0° |
| N7 | C44 | C45 | C46 | 56.5° | 65.0° |
| N7 | C44 | C45 | H67 | 64.8° | 55.0° |
| N7 | C44 | C45 | H68 | 177.8° | 175.0° |
| N7 | C44 | C54 | O10 | 32.3° | 0.0° |
| C44 | N7 | H75 | C42 | 180.0° | 180.0° |
| N7 | C44 | C54 | N9 | 147.8° | 180.0° |
| C54 | C44 | C45 | H66 | 119.3° | 120.0° |
| C54 | C44 | C45 | C46 | 178.0° | 175.0° |
| C54 | C44 | C45 | H67 | 56.7° | 65.0° |
| C54 | C44 | C45 | H68 | 60.7° | 55.0° |
| C44 | C54 | O10 | N9 | 179.9° | 180.0° |
| C54 | C44 | N7 | H75 | 99.2° | 25.0° |
| C44 | C54 | N9 | C55 | 167.6° | 180.0° |
| C44 | C54 | N9 | H76 | 12.4° | 0.0° |
| C54 | C44 | N7 | C42 | 80.8° | 155.0° |
| C44 | C45 | C46 | H67 | 121.3° | 120.1° |
| C44 | C45 | C46 | H68 | 121.3° | 120.0° |
| C44 | C45 | H67 | H68 | 116.0° | 120.0° |
| C44 | C45 | C46 | O8 | 161.3° | 62.4° |
| C44 | C45 | C46 | C53 | 36.2° | 175.0° |
| C44 | C45 | C46 | C47 | 75.6° | 60.3° |
| C45 | C44 | C54 | O10 | 91.1° | 120.0° |
| C45 | C44 | N7 | H75 | 25.0° | 95.0° |
| C45 | C44 | N7 | C42 | 155.0° | 85.0° |
| C45 | C44 | C54 | N9 | 88.8° | 60.0° |
| H66 | C44 | C45 | C46 | 62.8° | 55.0° |
| H66 | C44 | C45 | H67 | 175.9° | 175.0° |
| H66 | C44 | C45 | H68 | 58.5° | 65.0° |
| H66 | C44 | C54 | O10 | 149.9° | 120.0° |
| H66 | C44 | N7 | H75 | 143.6° | 145.0° |
| H66 | C44 | N7 | C42 | 36.4° | 35.0° |
| H66 | C44 | C54 | N9 | 30.2° | 60.0° |
| C46 | C45 | H67 | H68 | 116.0° | 119.9° |
| C45 | C46 | O8 | C53 | 127.9° | 122.7° |
| C45 | C46 | O8 | C47 | 122.6° | 122.7° |
| C45 | C46 | C53 | C47 | 116.8° | 118.7° |
| C45 | C46 | O8 | H69 | 180.0° | 180.0° |
| C45 | C46 | C47 | O9 | 59.9° | 61.3° |
| C45 | C46 | C47 | N8 | 120.2° | 118.7° |
| C45 | C46 | C53 | C48 | 116.8° | 118.6° |
| C45 | C46 | C53 | C52 | 63.4° | 61.3° |
| H67 | C45 | C46 | O8 | 77.4° | 57.7° |
| H67 | C45 | C46 | C53 | 157.5° | 65.0° |
| H67 | C45 | C46 | C47 | 45.7° | 179.6° |
| H68 | C45 | C46 | O8 | 40.0° | 177.6° |
| H68 | C45 | C46 | C53 | 85.1° | 55.0° |
| H68 | C45 | C46 | C47 | 163.1° | 59.7° |
| O8 | C46 | C53 | C47 | 115.5° | 118.7° |
| O8 | C46 | C47 | O9 | 65.3° | 61.3° |
| O8 | C46 | C47 | N8 | 114.6° | 118.7° |
| O8 | C46 | C53 | C48 | 115.5° | 118.8° |
| O8 | C46 | C53 | C52 | 64.3° | 61.3° |
| C53 | C46 | O8 | H69 | 52.1° | 57.3° |
| C53 | C46 | C47 | O9 | 179.9° | 180.0° |
| C53 | C46 | C47 | N8 | 0.0° | 0.0° |
| C46 | C53 | C48 | N8 | 0.0° | 0.1° |
| C46 | C53 | C48 | C52 | 179.8° | 180.0° |
| C46 | C53 | C48 | C49 | 180.0° | 180.0° |
| C46 | C53 | C52 | C51 | 180.0° | 180.0° |
| C46 | C53 | C52 | H74 | 0.0° | 0.0° |
| C47 | C46 | O8 | H69 | 57.4° | 57.3° |
| C46 | C47 | O9 | N8 | 179.9° | 180.0° |
| C46 | C47 | N8 | C48 | 0.0° | 0.0° |
| C46 | C47 | N8 | H70 | 180.0° | 179.9° |
| C47 | C46 | C53 | C48 | 0.0° | 0.1° |
| C47 | C46 | C53 | C52 | 179.8° | 180.0° |
| O9 | C47 | N8 | C48 | 179.9° | 180.0° |
| O9 | C47 | N8 | H70 | 0.1° | 0.0° |
| C47 | N8 | C48 | H70 | 180.0° | 179.9° |
| C47 | N8 | C48 | C53 | 0.0° | 0.0° |
| C47 | N8 | C48 | C49 | 180.0° | 180.0° |
| N8 | C48 | C53 | C49 | 179.9° | 179.9° |
| N8 | C48 | C49 | C50 | 180.0° | 180.0° |
| N8 | C48 | C49 | H71 | 0.0° | 0.1° |
| N8 | C48 | C53 | C52 | 179.9° | 180.0° |
| H70 | N8 | C48 | C53 | 180.0° | 180.0° |
| H70 | N8 | C48 | C49 | 0.0° | 0.1° |
| C53 | C48 | C49 | C50 | 0.1° | 0.0° |
| C53 | C48 | C49 | H71 | 179.9° | 180.0° |
| C48 | C53 | C52 | C51 | 0.2° | 0.0° |
| C48 | C53 | C52 | H74 | 179.8° | 180.0° |
| C48 | C49 | C50 | H71 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.0° | 0.1° |
| C48 | C49 | C50 | H72 | 180.0° | 180.0° |
| C49 | C48 | C53 | C52 | 0.2° | 0.0° |
| C49 | C50 | C51 | H72 | 180.0° | 179.9° |
| C49 | C50 | C51 | C52 | 0.0° | 0.0° |
| C49 | C50 | C51 | H73 | 180.0° | 180.0° |
| H71 | C49 | C50 | C51 | 180.0° | 180.0° |
| H71 | C49 | C50 | H72 | 0.0° | 0.1° |
| C50 | C51 | C52 | H73 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 0.1° | 0.0° |
| C50 | C51 | C52 | H74 | 179.9° | 180.0° |
| H72 | C50 | C51 | C52 | 180.0° | 180.0° |
| H72 | C50 | C51 | H73 | 0.0° | 0.1° |
| C51 | C52 | C53 | H74 | 180.0° | 180.0° |
| H73 | C51 | C52 | C53 | 179.9° | 180.0° |
| H73 | C51 | C52 | H74 | 0.1° | 0.0° |
| O10 | C54 | N9 | C55 | 12.3° | 0.0° |
| O10 | C54 | N9 | H76 | 167.7° | 180.0° |
| C55 | N9 | H76 | C54 | 180.0° | 180.0° |
| N9 | C55 | C56 | H77 | 120.1° | 120.0° |
| N9 | C55 | C56 | H78 | 120.1° | 120.1° |
| N9 | C55 | H77 | H78 | 119.7° | 120.0° |
| N9 | C55 | C56 | C57 | 93.2° | 90.0° |
| N9 | C55 | C56 | C61 | 86.8° | 90.3° |
| H76 | N9 | C55 | C56 | 70.9° | 0.0° |
| H76 | N9 | C55 | H77 | 49.2° | 120.0° |
| H76 | N9 | C55 | H78 | 169.0° | 120.0° |
| C56 | C55 | H77 | H78 | 119.7° | 120.0° |
| C55 | C56 | C57 | C61 | 180.0° | 179.7° |
| C55 | C56 | C57 | C58 | 179.9° | 180.0° |
| C55 | C56 | C57 | H79 | 0.1° | 0.1° |
| C55 | C56 | C61 | C60 | 179.8° | 179.8° |
| C55 | C56 | C61 | H83 | 0.2° | 0.0° |
| C56 | C55 | N9 | C54 | 109.1° | 180.0° |
| H77 | C55 | C56 | C57 | 26.9° | 30.0° |
| H77 | C55 | C56 | C61 | 153.1° | 149.7° |
| H77 | C55 | N9 | C54 | 130.8° | 60.0° |
| H78 | C55 | C56 | C57 | 146.7° | 149.9° |
| H78 | C55 | C56 | C61 | 33.3° | 29.7° |
| H78 | C55 | N9 | C54 | 11.0° | 60.0° |
| C56 | C57 | C58 | H79 | 180.0° | 179.9° |
| C56 | C57 | C58 | C59 | 0.0° | 0.1° |
| C56 | C57 | C58 | H80 | 180.0° | 179.9° |
| C57 | C56 | C61 | C60 | 0.2° | 0.5° |
| C57 | C56 | C61 | H83 | 179.8° | 179.7° |
| C61 | C56 | C57 | C58 | 0.1° | 0.3° |
| C61 | C56 | C57 | H79 | 179.9° | 179.8° |
| C56 | C61 | C60 | C59 | 0.3° | 0.4° |
| C56 | C61 | C60 | H83 | 180.0° | 179.8° |
| C56 | C61 | C60 | H82 | 179.7° | 179.7° |
| C57 | C58 | C59 | H80 | 180.0° | 180.0° |
| C57 | C58 | C59 | C60 | 0.1° | NaN° |
| C57 | C58 | C59 | H81 | 179.9° | 180.0° |
| H79 | C57 | C58 | C59 | 180.0° | 180.0° |
| H79 | C57 | C58 | H80 | 0.0° | 0.0° |
| C58 | C59 | C60 | H81 | 180.0° | 180.0° |
| C58 | C59 | C60 | C61 | 0.3° | 0.2° |
| C58 | C59 | C60 | H82 | 179.7° | 180.0° |
| H80 | C58 | C59 | C60 | 179.9° | 180.0° |
| H80 | C58 | C59 | H81 | 0.1° | 0.0° |
| C59 | C60 | C61 | H82 | 180.0° | 179.9° |
| C59 | C60 | C61 | H83 | 179.7° | 179.8° |
| H81 | C59 | C60 | C61 | 179.7° | 179.8° |
| H81 | C59 | C60 | H82 | 0.3° | 0.0° |
| H82 | C60 | C61 | H83 | 0.3° | 0.1° |
