PRD_001044
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 0.00Å | |
| C1 | O2 | sing | 1.35Å | 0.00Å | |
| O2 | C2 | sing | 1.45Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | C4 | sing | 1.53Å | 0.00Å | |
| C2 | C5 | sing | 1.53Å | 0.00Å | |
| C3 | H1 | sing | 1.09Å | 0.00Å | |
| C3 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | H3 | sing | 1.09Å | 0.00Å | |
| C4 | H4 | sing | 1.09Å | 0.00Å | |
| C4 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C5 | H9 | sing | 1.09Å | 0.00Å | |
| C6 | O3 | doub | 1.21Å | 0.00Å | |
| C6 | C7 | sing | 1.51Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C7 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| C8 | H13 | sing | 1.09Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C9 | H14 | sing | 1.09Å | 0.00Å | |
| C9 | H15 | sing | 1.09Å | 0.00Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C10 | H16 | sing | 1.09Å | 0.00Å | |
| C10 | H17 | sing | 1.09Å | 0.00Å | |
| C11 | N1 | sing | 1.47Å | 0.00Å | |
| C11 | H18 | sing | 1.09Å | 0.00Å | |
| C11 | H19 | sing | 1.09Å | 0.00Å | |
| N1 | H20 | sing | 0.97Å | 0.00Å | |
| C12 | O4 | doub | 1.21Å | 0.00Å | |
| C12 | C13 | sing | 1.51Å | 0.00Å | |
| C13 | C14 | sing | 1.53Å | 0.00Å | |
| C13 | H21 | sing | 1.09Å | 0.00Å | |
| C13 | H22 | sing | 1.09Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C14 | H23 | sing | 1.09Å | 0.00Å | |
| C14 | H24 | sing | 1.09Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C15 | H25 | sing | 1.09Å | 0.00Å | |
| C15 | H26 | sing | 1.09Å | 0.00Å | |
| C16 | C17 | sing | 1.53Å | 0.00Å | |
| C16 | H27 | sing | 1.09Å | 0.00Å | |
| C16 | H28 | sing | 1.09Å | 0.00Å | |
| C17 | N2 | sing | 1.47Å | 0.00Å | |
| C17 | H29 | sing | 1.09Å | 0.00Å | |
| C17 | H30 | sing | 1.09Å | 0.00Å | |
| N2 | H31 | sing | 0.97Å | 0.00Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | N3 | sing | 1.47Å | 1.48Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| N3 | H42 | sing | 0.97Å | 1.00Å | |
| O6 | C24 | doub | 1.21Å | 1.22Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| C25 | N4 | sing | 1.46Å | 1.47Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| N4 | H44 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | O7 | sing | 1.36Å | 1.41Å | |
| C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H49 | sing | 1.08Å | 1.08Å | |
| C32 | H50 | sing | 1.08Å | 1.08Å | |
| O7 | C33 | sing | 1.43Å | 1.44Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | H53 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | H54 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | H55 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | H56 | sing | 1.08Å | 1.08Å | |
| C39 | H57 | sing | 1.08Å | 1.08Å | |
| N5 | C40 | sing | 1.47Å | 1.47Å | |
| N5 | H58 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.52Å | |
| C40 | C42 | sing | 1.53Å | 1.55Å | |
| C40 | H59 | sing | 1.09Å | 1.10Å | |
| C41 | O8 | doub | 1.21Å | 1.22Å | |
| C42 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | H61 | sing | 1.09Å | 1.10Å | |
| C42 | H62 | sing | 1.09Å | 1.10Å | |
| C43 | N6 | sing | 1.47Å | 1.47Å | |
| C53 | C43 | sing | 1.51Å | 1.52Å | |
| C44 | C43 | sing | 1.53Å | 1.57Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.56Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| O9 | C45 | sing | 1.43Å | 1.43Å | |
| C45 | C52 | sing | 1.51Å | 1.54Å | |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| O9 | H66 | sing | 0.97Å | 0.95Å | |
| O10 | C46 | doub | 1.21Å | 1.22Å | |
| C46 | N7 | sing | 1.34Å | 1.35Å | |
| C47 | N7 | sing | 1.40Å | 1.40Å | |
| N7 | H67 | sing | 0.97Å | 1.00Å | |
| C52 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.39Å | 1.40Å | Aromatic |
| C49 | C48 | doub | 1.38Å | 1.41Å | Aromatic |
| C48 | H68 | sing | 1.08Å | 1.08Å | |
| C50 | C49 | sing | 1.38Å | 1.41Å | Aromatic |
| C49 | H69 | sing | 1.08Å | 1.08Å | |
| C51 | C50 | doub | 1.38Å | 1.41Å | Aromatic |
| C50 | H70 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H71 | sing | 1.08Å | 1.08Å | |
| O11 | C53 | doub | 1.21Å | 1.22Å | |
| N6 | H72 | sing | 0.97Å | 1.00Å | |
| N8 | C54 | sing | 1.47Å | 1.46Å | |
| N8 | H73 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.51Å | 1.53Å | |
| C54 | H74 | sing | 1.09Å | 1.10Å | |
| C54 | H75 | sing | 1.09Å | 1.10Å | |
| C55 | C56 | doub | 1.38Å | 1.40Å | Aromatic |
| C55 | C60 | sing | 1.38Å | 1.40Å | Aromatic |
| C56 | C57 | sing | 1.38Å | 1.40Å | Aromatic |
| C56 | H76 | sing | 1.08Å | 1.08Å | |
| C57 | C58 | doub | 1.38Å | 1.40Å | Aromatic |
| C57 | H77 | sing | 1.08Å | 1.08Å | |
| C58 | C59 | sing | 1.38Å | 1.40Å | Aromatic |
| C58 | H78 | sing | 1.08Å | 1.08Å | |
| C59 | C60 | doub | 1.38Å | 1.40Å | Aromatic |
| C59 | H79 | sing | 1.08Å | 1.08Å | |
| C60 | H80 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 0.00Å | |
| C6 | N2 | sing | 1.35Å | 0.00Å | |
| C12 | N3 | sing | 1.35Å | 142.08Å | |
| C18 | N4 | sing | 1.35Å | 1.36Å | |
| C24 | N5 | sing | 1.35Å | 1.36Å | |
| C41 | N6 | sing | 1.35Å | 1.36Å | |
| C53 | N8 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | O2 | C2 | 90.0° | 117.0° |
| O2 | C1 | N1 | 90.0° | 120.0° |
| O2 | C2 | C3 | 90.0° | 109.5° |
| O2 | C2 | C4 | 90.0° | 109.5° |
| O2 | C2 | C5 | 90.0° | 109.5° |
| C3 | C2 | C4 | 90.0° | 109.5° |
| C3 | C2 | C5 | 90.0° | 109.4° |
| C2 | C3 | H1 | 90.0° | 109.4° |
| C2 | C3 | H2 | 90.0° | 109.5° |
| C2 | C3 | H3 | 90.0° | 109.5° |
| C4 | C2 | C5 | 90.0° | 109.5° |
| C2 | C4 | H4 | 90.0° | 109.5° |
| C2 | C4 | H5 | 90.0° | 109.5° |
| C2 | C4 | H6 | 90.0° | 109.5° |
| C2 | C5 | H7 | 90.0° | 109.5° |
| C2 | C5 | H8 | 90.0° | 109.5° |
| C2 | C5 | H9 | 90.0° | 109.4° |
| H1 | C3 | H2 | 90.0° | 109.5° |
| H1 | C3 | H3 | 90.0° | 109.5° |
| H2 | C3 | H3 | 90.0° | 109.5° |
| H4 | C4 | H5 | 90.0° | 109.4° |
| H4 | C4 | H6 | 90.0° | 109.4° |
| H5 | C4 | H6 | 90.0° | 109.5° |
| H7 | C5 | H8 | 90.0° | 109.5° |
| H7 | C5 | H9 | 90.0° | 109.5° |
| H8 | C5 | H9 | 90.0° | 109.4° |
| O3 | C6 | C7 | 90.0° | 120.0° |
| O3 | C6 | N2 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 109.4° |
| C6 | C7 | H10 | 90.0° | 109.5° |
| C6 | C7 | H11 | 90.0° | 109.4° |
| C7 | C6 | N2 | 90.0° | 120.0° |
| C8 | C7 | H10 | 90.0° | 109.4° |
| C8 | C7 | H11 | 90.0° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| C7 | C8 | H12 | 90.0° | 109.4° |
| C7 | C8 | H13 | 90.0° | 109.5° |
| H10 | C7 | H11 | 90.0° | 109.5° |
| C9 | C8 | H12 | 90.0° | 109.5° |
| C9 | C8 | H13 | 90.0° | 109.5° |
| C8 | C9 | C10 | 90.0° | 109.5° |
| C8 | C9 | H14 | 90.0° | 109.5° |
| C8 | C9 | H15 | 90.0° | 109.5° |
| H12 | C8 | H13 | 90.0° | 109.5° |
| C10 | C9 | H14 | 90.0° | 109.5° |
| C10 | C9 | H15 | 90.0° | 109.4° |
| C9 | C10 | C11 | 90.0° | 109.5° |
| C9 | C10 | H16 | 90.0° | 109.4° |
| C9 | C10 | H17 | 90.0° | 109.4° |
| H14 | C9 | H15 | 90.0° | 109.5° |
| C11 | C10 | H16 | 90.0° | 109.5° |
| C11 | C10 | H17 | 90.0° | 109.5° |
| C10 | C11 | N1 | 90.0° | 109.5° |
| C10 | C11 | H18 | 90.0° | 109.5° |
| C10 | C11 | H19 | 90.0° | 109.5° |
| H16 | C10 | H17 | 90.0° | 109.5° |
| N1 | C11 | H18 | 90.0° | 109.5° |
| N1 | C11 | H19 | 90.0° | 109.5° |
| C11 | N1 | H20 | 90.0° | 120.0° |
| C11 | N1 | C1 | 90.0° | 120.0° |
| H18 | C11 | H19 | 90.0° | 109.5° |
| H20 | N1 | C1 | 90.0° | 120.0° |
| O4 | C12 | C13 | 90.0° | 120.0° |
| O4 | C12 | N3 | 90.0° | 120.0° |
| C12 | C13 | C14 | 90.0° | 109.5° |
| C12 | C13 | H21 | 90.0° | 109.5° |
| C12 | C13 | H22 | 90.0° | 109.5° |
| C13 | C12 | N3 | 90.0° | 120.1° |
| C14 | C13 | H21 | 90.0° | 109.5° |
| C14 | C13 | H22 | 90.0° | 109.5° |
| C13 | C14 | C15 | 90.0° | 109.5° |
| C13 | C14 | H23 | 90.0° | 109.4° |
| C13 | C14 | H24 | 90.0° | 109.4° |
| H21 | C13 | H22 | 90.0° | 109.4° |
| C15 | C14 | H23 | 90.0° | 109.5° |
| C15 | C14 | H24 | 90.0° | 109.5° |
| C14 | C15 | C16 | 90.0° | 109.5° |
| C14 | C15 | H25 | 90.0° | 109.5° |
| C14 | C15 | H26 | 90.0° | 109.5° |
| H23 | C14 | H24 | 90.0° | 109.5° |
| C16 | C15 | H25 | 90.0° | 109.4° |
| C16 | C15 | H26 | 90.0° | 109.4° |
| C15 | C16 | C17 | 90.0° | 109.5° |
| C15 | C16 | H27 | 90.0° | 109.4° |
| C15 | C16 | H28 | 90.0° | 109.5° |
| H25 | C15 | H26 | 90.0° | 109.5° |
| C17 | C16 | H27 | 90.0° | 109.5° |
| C17 | C16 | H28 | 90.0° | 109.5° |
| C16 | C17 | N2 | 90.0° | 109.4° |
| C16 | C17 | H29 | 90.0° | 109.5° |
| C16 | C17 | H30 | 90.0° | 109.5° |
| H27 | C16 | H28 | 90.0° | 109.5° |
| N2 | C17 | H29 | 90.0° | 109.4° |
| N2 | C17 | H30 | 90.0° | 109.4° |
| C17 | N2 | H31 | 90.0° | 120.0° |
| C17 | N2 | C6 | 90.0° | 120.0° |
| H29 | C17 | H30 | 90.0° | 109.5° |
| H31 | N2 | C6 | 90.0° | 120.0° |
| O5 | C18 | C19 | 118.4° | 120.0° |
| O5 | C18 | N4 | 124.2° | 120.0° |
| C18 | C19 | C20 | 108.0° | 109.5° |
| C18 | C19 | H32 | 109.8° | 109.5° |
| C18 | C19 | H33 | 109.8° | 109.5° |
| C19 | C18 | N4 | 117.4° | 120.0° |
| C20 | C19 | H32 | 109.8° | 109.4° |
| C20 | C19 | H33 | 109.8° | 109.4° |
| C19 | C20 | C21 | 114.5° | 109.5° |
| C19 | C20 | H34 | 108.2° | 109.5° |
| C19 | C20 | H35 | 108.2° | 109.4° |
| H32 | C19 | H33 | 109.5° | 109.5° |
| C21 | C20 | H34 | 108.2° | 109.5° |
| C21 | C20 | H35 | 108.2° | 109.5° |
| C20 | C21 | C22 | 112.9° | 109.5° |
| C20 | C21 | H36 | 108.6° | 109.5° |
| C20 | C21 | H37 | 108.6° | 109.5° |
| H34 | C20 | H35 | 109.5° | 109.4° |
| C22 | C21 | H36 | 108.6° | 109.4° |
| C22 | C21 | H37 | 108.6° | 109.4° |
| C21 | C22 | C23 | 111.9° | 109.5° |
| C21 | C22 | H38 | 108.8° | 109.4° |
| C21 | C22 | H39 | 108.9° | 109.5° |
| H36 | C21 | H37 | 109.5° | 109.5° |
| C23 | C22 | H38 | 108.9° | 109.5° |
| C23 | C22 | H39 | 108.8° | 109.4° |
| C22 | C23 | N3 | 110.4° | 109.5° |
| C22 | C23 | H40 | 109.2° | 109.5° |
| C22 | C23 | H41 | 109.2° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| N3 | C23 | H40 | 109.2° | 109.4° |
| N3 | C23 | H41 | 109.2° | 109.4° |
| C23 | N3 | H42 | 124.4° | 119.9° |
| C23 | N3 | C12 | 111.2° | 120.1° |
| H40 | C23 | H41 | 109.5° | 109.4° |
| H42 | N3 | C12 | 124.4° | 120.0° |
| O6 | C24 | C25 | 118.9° | 120.0° |
| O6 | C24 | N5 | 123.5° | 120.1° |
| C24 | C25 | C26 | 107.8° | 109.5° |
| C24 | C25 | N4 | 110.6° | 109.5° |
| C24 | C25 | H43 | 108.7° | 109.4° |
| C25 | C24 | N5 | 117.6° | 120.0° |
| C26 | C25 | N4 | 112.0° | 109.5° |
| C26 | C25 | H43 | 108.2° | 109.5° |
| C25 | C26 | C27 | 116.8° | 109.5° |
| C25 | C26 | H45 | 107.6° | 109.5° |
| C25 | C26 | H46 | 107.6° | 109.5° |
| N4 | C25 | H43 | 109.4° | 109.5° |
| C25 | N4 | H44 | 119.0° | 120.0° |
| C25 | N4 | C18 | 122.0° | 120.0° |
| H44 | N4 | C18 | 119.0° | 120.0° |
| C27 | C26 | H45 | 107.6° | 109.4° |
| C27 | C26 | H46 | 107.6° | 109.4° |
| C26 | C27 | C32 | 118.4° | 119.9° |
| C26 | C27 | C28 | 122.7° | 120.0° |
| H45 | C26 | H46 | 109.5° | 109.5° |
| C32 | C27 | C28 | 118.9° | 120.1° |
| C27 | C32 | C31 | 121.1° | 120.0° |
| C27 | C32 | H50 | 119.5° | 120.0° |
| C27 | C28 | C29 | 120.1° | 120.1° |
| C27 | C28 | H47 | 119.9° | 119.9° |
| C29 | C28 | H47 | 119.9° | 120.0° |
| C28 | C29 | C30 | 120.8° | 120.0° |
| C28 | C29 | H48 | 119.6° | 120.1° |
| C30 | C29 | H48 | 119.6° | 120.0° |
| C29 | C30 | C31 | 119.0° | 119.9° |
| C29 | C30 | O7 | 118.7° | 120.1° |
| C31 | C30 | O7 | 122.3° | 120.0° |
| C30 | C31 | C32 | 120.1° | 119.9° |
| C30 | C31 | H49 | 120.0° | 120.0° |
| C30 | O7 | C33 | 122.0° | 117.1° |
| C32 | C31 | H49 | 120.0° | 120.0° |
| C31 | C32 | H50 | 119.4° | 119.9° |
| O7 | C33 | C34 | 109.4° | 109.5° |
| O7 | C33 | H51 | 109.5° | 109.4° |
| O7 | C33 | H52 | 109.5° | 109.5° |
| C34 | C33 | H51 | 109.5° | 109.5° |
| C34 | C33 | H52 | 109.5° | 109.5° |
| C33 | C34 | C35 | 121.6° | 120.0° |
| C33 | C34 | C39 | 118.7° | 120.0° |
| H51 | C33 | H52 | 109.5° | 109.4° |
| C35 | C34 | C39 | 119.7° | 120.0° |
| C34 | C35 | C36 | 120.1° | 120.0° |
| C34 | C35 | H53 | 120.0° | 120.0° |
| C34 | C39 | C38 | 120.3° | 120.0° |
| C34 | C39 | H57 | 119.9° | 120.0° |
| C36 | C35 | H53 | 119.9° | 120.0° |
| C35 | C36 | C37 | 120.0° | 120.0° |
| C35 | C36 | H54 | 120.0° | 120.0° |
| C37 | C36 | H54 | 120.0° | 120.0° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C36 | C37 | H55 | 119.9° | 120.1° |
| C38 | C37 | H55 | 119.9° | 120.0° |
| C37 | C38 | C39 | 119.8° | 120.0° |
| C37 | C38 | H56 | 120.1° | 120.0° |
| C39 | C38 | H56 | 120.1° | 120.0° |
| C38 | C39 | H57 | 119.9° | 120.0° |
| C40 | N5 | H58 | 118.9° | 120.0° |
| N5 | C40 | C41 | 108.6° | 109.5° |
| N5 | C40 | C42 | 111.5° | 109.4° |
| N5 | C40 | H59 | 109.4° | 109.5° |
| C40 | N5 | C24 | 122.3° | 120.0° |
| H58 | N5 | C24 | 118.8° | 120.0° |
| C41 | C40 | C42 | 110.4° | 109.5° |
| C41 | C40 | H59 | 108.7° | 109.6° |
| C40 | C41 | O8 | 119.4° | 120.0° |
| C40 | C41 | N6 | 117.1° | 120.0° |
| C42 | C40 | H59 | 108.3° | 109.4° |
| C40 | C42 | H60 | 109.5° | 109.4° |
| C40 | C42 | H61 | 109.4° | 109.4° |
| C40 | C42 | H62 | 109.4° | 109.5° |
| O8 | C41 | N6 | 123.5° | 120.1° |
| H60 | C42 | H61 | 109.5° | 109.5° |
| H60 | C42 | H62 | 109.5° | 109.5° |
| H61 | C42 | H62 | 109.5° | 109.4° |
| N6 | C43 | C53 | 109.8° | 109.4° |
| N6 | C43 | C44 | 115.1° | 109.4° |
| N6 | C43 | H63 | 108.3° | 109.5° |
| C43 | N6 | H72 | 118.9° | 120.0° |
| C43 | N6 | C41 | 122.2° | 119.9° |
| C53 | C43 | C44 | 108.8° | 109.5° |
| C53 | C43 | H63 | 107.6° | 109.5° |
| C43 | C53 | O11 | 118.5° | 120.0° |
| C43 | C53 | N8 | 118.1° | 120.0° |
| C44 | C43 | H63 | 107.0° | 109.5° |
| C43 | C44 | C45 | 118.3° | 109.5° |
| C43 | C44 | H64 | 107.2° | 109.5° |
| C43 | C44 | H65 | 107.2° | 109.5° |
| C45 | C44 | H64 | 107.2° | 109.5° |
| C45 | C44 | H65 | 107.2° | 109.5° |
| C44 | C45 | O9 | 109.3° | 110.5° |
| C44 | C45 | C52 | 113.5° | 110.5° |
| C44 | C45 | C46 | 113.0° | 110.5° |
| H64 | C44 | H65 | 109.4° | 109.5° |
| O9 | C45 | C52 | 109.6° | 110.5° |
| O9 | C45 | C46 | 109.5° | 110.7° |
| C45 | O9 | H66 | 109.5° | 114.0° |
| C52 | C45 | C46 | 101.7° | 104.0° |
| C45 | C52 | C47 | 106.6° | 106.3° |
| C45 | C52 | C51 | 132.2° | 132.8° |
| C45 | C46 | O10 | 123.8° | 126.4° |
| C45 | C46 | N7 | 109.7° | 107.2° |
| O10 | C46 | N7 | 126.5° | 126.5° |
| C46 | N7 | C47 | 109.9° | 112.2° |
| C46 | N7 | H67 | 125.1° | 123.9° |
| C47 | N7 | H67 | 125.1° | 123.9° |
| N7 | C47 | C52 | 112.0° | 110.3° |
| N7 | C47 | C48 | 125.5° | 130.8° |
| C52 | C47 | C48 | 122.5° | 118.9° |
| C47 | C52 | C51 | 121.1° | 120.8° |
| C47 | C48 | C49 | 116.8° | 120.1° |
| C47 | C48 | H68 | 121.6° | 119.9° |
| C49 | C48 | H68 | 121.6° | 119.9° |
| C48 | C49 | C50 | 121.2° | 120.4° |
| C48 | C49 | H69 | 119.4° | 119.8° |
| C50 | C49 | H69 | 119.4° | 119.8° |
| C49 | C50 | C51 | 121.0° | 119.8° |
| C49 | C50 | H70 | 119.5° | 120.1° |
| C51 | C50 | H70 | 119.5° | 120.1° |
| C50 | C51 | C52 | 117.4° | 119.9° |
| C50 | C51 | H71 | 121.3° | 120.1° |
| C52 | C51 | H71 | 121.3° | 120.1° |
| O11 | C53 | N8 | 123.4° | 120.0° |
| H72 | N6 | C41 | 118.9° | 120.0° |
| C54 | N8 | H73 | 119.0° | 120.0° |
| N8 | C54 | C55 | 107.6° | 109.5° |
| N8 | C54 | H74 | 109.9° | 109.4° |
| N8 | C54 | H75 | 109.9° | 109.5° |
| C54 | N8 | C53 | 122.0° | 120.0° |
| H73 | N8 | C53 | 119.0° | 120.0° |
| C55 | C54 | H74 | 109.9° | 109.4° |
| C55 | C54 | H75 | 109.9° | 109.5° |
| C54 | C55 | C56 | 120.0° | 120.1° |
| C54 | C55 | C60 | 120.5° | 120.0° |
| H74 | C54 | H75 | 109.5° | 109.5° |
| C56 | C55 | C60 | 119.5° | 120.0° |
| C55 | C56 | C57 | 120.3° | 120.1° |
| C55 | C56 | H76 | 119.8° | 120.0° |
| C55 | C60 | C59 | 120.1° | 120.0° |
| C55 | C60 | H80 | 119.9° | 120.0° |
| C57 | C56 | H76 | 119.8° | 120.0° |
| C56 | C57 | C58 | 120.1° | 120.0° |
| C56 | C57 | H77 | 119.9° | 120.0° |
| C58 | C57 | H77 | 120.0° | 120.0° |
| C57 | C58 | C59 | 119.7° | 120.0° |
| C57 | C58 | H78 | 120.2° | 120.0° |
| C59 | C58 | H78 | 120.2° | 120.0° |
| C58 | C59 | C60 | 120.3° | 120.0° |
| C58 | C59 | H79 | 119.9° | 120.0° |
| C60 | C59 | H79 | 119.8° | 120.0° |
| C59 | C60 | H80 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 90.0° | 179.7° |
| O1 | C1 | O2 | C2 | 90.0° | 0.0° |
| O1 | C1 | N1 | C11 | 90.0° | 0.0° |
| O1 | C1 | N1 | H20 | 90.0° | 180.0° |
| C1 | O2 | C2 | C3 | 90.0° | 60.0° |
| C1 | O2 | C2 | C4 | 90.0° | 180.0° |
| C1 | O2 | C2 | C5 | 90.0° | 60.0° |
| O2 | C1 | N1 | C11 | 90.0° | 179.8° |
| O2 | C1 | N1 | H20 | 90.0° | 0.3° |
| O2 | C2 | C3 | C4 | 90.0° | 120.0° |
| O2 | C2 | C3 | C5 | 90.0° | 120.0° |
| O2 | C2 | C4 | C5 | 90.0° | 120.0° |
| O2 | C2 | C3 | H1 | 90.0° | 60.0° |
| O2 | C2 | C3 | H2 | 90.0° | 180.0° |
| O2 | C2 | C3 | H3 | 90.0° | 60.0° |
| O2 | C2 | C4 | H4 | 90.0° | 60.0° |
| O2 | C2 | C4 | H5 | 90.0° | 180.0° |
| O2 | C2 | C4 | H6 | 90.0° | 60.0° |
| O2 | C2 | C5 | H7 | 90.0° | 60.0° |
| O2 | C2 | C5 | H8 | 90.0° | 180.0° |
| O2 | C2 | C5 | H9 | 90.0° | 60.1° |
| C2 | O2 | C1 | N1 | 90.0° | 179.7° |
| C3 | C2 | C4 | C5 | 90.0° | 120.0° |
| C2 | C3 | H1 | H2 | 90.0° | 119.9° |
| C2 | C3 | H1 | H3 | 90.0° | 120.0° |
| C2 | C3 | H2 | H3 | 90.0° | 120.0° |
| C3 | C2 | C4 | H4 | 90.0° | 180.0° |
| C3 | C2 | C4 | H5 | 90.0° | 60.0° |
| C3 | C2 | C4 | H6 | 90.0° | 60.1° |
| C3 | C2 | C5 | H7 | 90.0° | 60.0° |
| C3 | C2 | C5 | H8 | 90.0° | 60.0° |
| C3 | C2 | C5 | H9 | 90.0° | 180.0° |
| C4 | C2 | C3 | H1 | 90.0° | 60.0° |
| C4 | C2 | C3 | H2 | 90.0° | 59.9° |
| C4 | C2 | C3 | H3 | 90.0° | 180.0° |
| C2 | C4 | H4 | H5 | 90.0° | 120.0° |
| C2 | C4 | H4 | H6 | 90.0° | 120.0° |
| C2 | C4 | H5 | H6 | 90.0° | 120.1° |
| C4 | C2 | C5 | H7 | 90.0° | 180.0° |
| C4 | C2 | C5 | H8 | 90.0° | 59.9° |
| C4 | C2 | C5 | H9 | 90.0° | 60.0° |
| C5 | C2 | C3 | H1 | 90.0° | 180.0° |
| C5 | C2 | C3 | H2 | 90.0° | 60.0° |
| C5 | C2 | C3 | H3 | 90.0° | 60.0° |
| C5 | C2 | C4 | H4 | 90.0° | 60.0° |
| C5 | C2 | C4 | H5 | 90.0° | 60.0° |
| C5 | C2 | C4 | H6 | 90.0° | 180.0° |
| C2 | C5 | H7 | H8 | 90.0° | 120.1° |
| C2 | C5 | H7 | H9 | 90.0° | 120.0° |
| C2 | C5 | H8 | H9 | 90.0° | 120.0° |
| H1 | C3 | H2 | H3 | 90.0° | 120.0° |
| H4 | C4 | H5 | H6 | 90.0° | 120.0° |
| H7 | C5 | H8 | H9 | 90.0° | 120.0° |
| O3 | C6 | C7 | N2 | 90.0° | 180.0° |
| O3 | C6 | C7 | C8 | 90.0° | 0.0° |
| O3 | C6 | C7 | H10 | 90.0° | 120.0° |
| O3 | C6 | C7 | H11 | 90.0° | 120.0° |
| O3 | C6 | N2 | C17 | 90.0° | 0.0° |
| O3 | C6 | N2 | H31 | 90.0° | 180.0° |
| C6 | C7 | C8 | H10 | 90.0° | 120.0° |
| C6 | C7 | C8 | H11 | 90.0° | 120.0° |
| C6 | C7 | H10 | H11 | 90.0° | 120.0° |
| C6 | C7 | C8 | C9 | 90.0° | 180.0° |
| C6 | C7 | C8 | H12 | 90.0° | 60.0° |
| C6 | C7 | C8 | H13 | 90.0° | 60.0° |
| C7 | C6 | N2 | C17 | 90.0° | 180.0° |
| C7 | C6 | N2 | H31 | 90.0° | 0.0° |
| C8 | C7 | H10 | H11 | 90.0° | 120.0° |
| C7 | C8 | C9 | H12 | 90.0° | 120.0° |
| C7 | C8 | C9 | H13 | 90.0° | 120.0° |
| C7 | C8 | H12 | H13 | 90.0° | 120.0° |
| C7 | C8 | C9 | C10 | 90.0° | 180.0° |
| C7 | C8 | C9 | H14 | 90.0° | 60.0° |
| C7 | C8 | C9 | H15 | 90.0° | 60.0° |
| C8 | C7 | C6 | N2 | 90.0° | 180.0° |
| H10 | C7 | C8 | C9 | 90.0° | 60.0° |
| H10 | C7 | C8 | H12 | 90.0° | 180.0° |
| H10 | C7 | C8 | H13 | 90.0° | 60.0° |
| H10 | C7 | C6 | N2 | 90.0° | 60.0° |
| H11 | C7 | C8 | C9 | 90.0° | 60.0° |
| H11 | C7 | C8 | H12 | 90.0° | 59.9° |
| H11 | C7 | C8 | H13 | 90.0° | 179.9° |
| H11 | C7 | C6 | N2 | 90.0° | 60.0° |
| C9 | C8 | H12 | H13 | 90.0° | 120.1° |
| C8 | C9 | C10 | H14 | 90.0° | 120.0° |
| C8 | C9 | C10 | H15 | 90.0° | 120.0° |
| C8 | C9 | H14 | H15 | 90.0° | 120.0° |
| C8 | C9 | C10 | C11 | 90.0° | 180.0° |
| C8 | C9 | C10 | H16 | 90.0° | 60.0° |
| C8 | C9 | C10 | H17 | 90.0° | 60.0° |
| H12 | C8 | C9 | C10 | 90.0° | 60.0° |
| H12 | C8 | C9 | H14 | 90.0° | 180.0° |
| H12 | C8 | C9 | H15 | 90.0° | 59.9° |
| H13 | C8 | C9 | C10 | 90.0° | 60.0° |
| H13 | C8 | C9 | H14 | 90.0° | 60.0° |
| H13 | C8 | C9 | H15 | 90.0° | 180.0° |
| C10 | C9 | H14 | H15 | 90.0° | 119.9° |
| C9 | C10 | C11 | H16 | 90.0° | 120.0° |
| C9 | C10 | C11 | H17 | 90.0° | 120.0° |
| C9 | C10 | H16 | H17 | 90.0° | 119.9° |
| C9 | C10 | C11 | N1 | 90.0° | 180.0° |
| C9 | C10 | C11 | H18 | 90.0° | 60.0° |
| C9 | C10 | C11 | H19 | 90.0° | 60.0° |
| H14 | C9 | C10 | C11 | 90.0° | 60.0° |
| H14 | C9 | C10 | H16 | 90.0° | 180.0° |
| H14 | C9 | C10 | H17 | 90.0° | 60.1° |
| H15 | C9 | C10 | C11 | 90.0° | 60.0° |
| H15 | C9 | C10 | H16 | 90.0° | 60.0° |
| H15 | C9 | C10 | H17 | 90.0° | 180.0° |
| C11 | C10 | H16 | H17 | 90.0° | 120.1° |
| C10 | C11 | N1 | H18 | 90.0° | 120.0° |
| C10 | C11 | N1 | H19 | 90.0° | 120.0° |
| C10 | C11 | H18 | H19 | 90.0° | 120.1° |
| C10 | C11 | N1 | H20 | 90.0° | 0.0° |
| C10 | C11 | N1 | C1 | 90.0° | 180.0° |
| H16 | C10 | C11 | N1 | 90.0° | 60.0° |
| H16 | C10 | C11 | H18 | 90.0° | 180.0° |
| H16 | C10 | C11 | H19 | 90.0° | 60.0° |
| H17 | C10 | C11 | N1 | 90.0° | 60.0° |
| H17 | C10 | C11 | H18 | 90.0° | 60.0° |
| H17 | C10 | C11 | H19 | 90.0° | 180.0° |
| N1 | C11 | H18 | H19 | 90.0° | 120.0° |
| C11 | N1 | H20 | C1 | 90.0° | 180.0° |
| H18 | C11 | N1 | H20 | 90.0° | 120.0° |
| H18 | C11 | N1 | C1 | 90.0° | 60.0° |
| H19 | C11 | N1 | H20 | 90.0° | 120.1° |
| H19 | C11 | N1 | C1 | 90.0° | 60.0° |
| O4 | C12 | C13 | N3 | 90.0° | 180.0° |
| O4 | C12 | C13 | C14 | 90.0° | 0.0° |
| O4 | C12 | C13 | H21 | 90.0° | 120.1° |
| O4 | C12 | C13 | H22 | 90.0° | 120.0° |
| O4 | C12 | N3 | C23 | 90.0° | 0.0° |
| O4 | C12 | N3 | H42 | 90.0° | 180.0° |
| C12 | C13 | C14 | H21 | 90.0° | 120.0° |
| C12 | C13 | C14 | H22 | 90.0° | 120.1° |
| C12 | C13 | H21 | H22 | 90.0° | 120.0° |
| C12 | C13 | C14 | C15 | 90.0° | 180.0° |
| C12 | C13 | C14 | H23 | 90.0° | 60.0° |
| C12 | C13 | C14 | H24 | 90.0° | 60.0° |
| C13 | C12 | N3 | C23 | 90.0° | 180.0° |
| C13 | C12 | N3 | H42 | 90.0° | 0.0° |
| C14 | C13 | H21 | H22 | 90.0° | 120.0° |
| C13 | C14 | C15 | H23 | 90.0° | 120.0° |
| C13 | C14 | C15 | H24 | 90.0° | 120.0° |
| C13 | C14 | H23 | H24 | 90.0° | 120.0° |
| C13 | C14 | C15 | C16 | 90.0° | NaN° |
| C13 | C14 | C15 | H25 | 90.0° | 60.0° |
| C13 | C14 | C15 | H26 | 90.0° | 60.0° |
| C14 | C13 | C12 | N3 | 90.0° | 180.0° |
| H21 | C13 | C14 | C15 | 90.0° | 60.0° |
| H21 | C13 | C14 | H23 | 90.0° | 180.0° |
| H21 | C13 | C14 | H24 | 90.0° | 60.0° |
| H21 | C13 | C12 | N3 | 90.0° | 60.0° |
| H22 | C13 | C14 | C15 | 90.0° | 60.0° |
| H22 | C13 | C14 | H23 | 90.0° | 60.0° |
| H22 | C13 | C14 | H24 | 90.0° | 180.0° |
| H22 | C13 | C12 | N3 | 90.0° | 60.0° |
| C15 | C14 | H23 | H24 | 90.0° | 120.1° |
| C14 | C15 | C16 | H25 | 90.0° | 120.1° |
| C14 | C15 | C16 | H26 | 90.0° | 120.0° |
| C14 | C15 | H25 | H26 | 90.0° | 120.0° |
| C14 | C15 | C16 | C17 | 90.0° | 180.0° |
| C14 | C15 | C16 | H27 | 90.0° | 60.0° |
| C14 | C15 | C16 | H28 | 90.0° | 60.0° |
| H23 | C14 | C15 | C16 | 90.0° | 60.0° |
| H23 | C14 | C15 | H25 | 90.0° | 180.0° |
| H23 | C14 | C15 | H26 | 90.0° | 59.9° |
| H24 | C14 | C15 | C16 | 90.0° | 60.0° |
| H24 | C14 | C15 | H25 | 90.0° | 60.0° |
| H24 | C14 | C15 | H26 | 90.0° | 180.0° |
| C16 | C15 | H25 | H26 | 90.0° | 119.9° |
| C15 | C16 | C17 | H27 | 90.0° | 119.9° |
| C15 | C16 | C17 | H28 | 90.0° | 120.0° |
| C15 | C16 | H27 | H28 | 90.0° | 120.0° |
| C15 | C16 | C17 | N2 | 90.0° | 180.0° |
| C15 | C16 | C17 | H29 | 90.0° | 60.1° |
| C15 | C16 | C17 | H30 | 90.0° | 60.0° |
| H25 | C15 | C16 | C17 | 90.0° | 60.0° |
| H25 | C15 | C16 | H27 | 90.0° | 180.0° |
| H25 | C15 | C16 | H28 | 90.0° | 60.1° |
| H26 | C15 | C16 | C17 | 90.0° | 60.0° |
| H26 | C15 | C16 | H27 | 90.0° | 60.0° |
| H26 | C15 | C16 | H28 | 90.0° | 180.0° |
| C17 | C16 | H27 | H28 | 90.0° | 120.1° |
| C16 | C17 | N2 | H29 | 90.0° | 120.0° |
| C16 | C17 | N2 | H30 | 90.0° | 120.0° |
| C16 | C17 | H29 | H30 | 90.0° | 120.1° |
| C16 | C17 | N2 | H31 | 90.0° | 0.0° |
| C16 | C17 | N2 | C6 | 90.0° | 180.0° |
| H27 | C16 | C17 | N2 | 90.0° | 60.1° |
| H27 | C16 | C17 | H29 | 90.0° | 180.0° |
| H27 | C16 | C17 | H30 | 90.0° | 59.9° |
| H28 | C16 | C17 | N2 | 90.0° | 60.0° |
| H28 | C16 | C17 | H29 | 90.0° | 59.9° |
| H28 | C16 | C17 | H30 | 90.0° | 180.0° |
| N2 | C17 | H29 | H30 | 90.0° | 120.0° |
| C17 | N2 | H31 | C6 | 90.0° | 180.0° |
| H29 | C17 | N2 | H31 | 90.0° | 120.0° |
| H29 | C17 | N2 | C6 | 90.0° | 60.0° |
| H30 | C17 | N2 | H31 | 90.0° | 120.0° |
| H30 | C17 | N2 | C6 | 90.0° | 60.0° |
| O5 | C18 | C19 | N4 | 179.8° | 180.0° |
| O5 | C18 | C19 | C20 | 92.8° | 0.0° |
| O5 | C18 | C19 | H32 | 27.0° | 120.0° |
| O5 | C18 | C19 | H33 | 147.5° | 120.0° |
| O5 | C18 | N4 | C25 | 12.8° | 0.0° |
| O5 | C18 | N4 | H44 | 167.2° | 180.0° |
| C18 | C19 | C20 | H32 | 119.8° | 120.0° |
| C18 | C19 | C20 | H33 | 119.8° | 120.0° |
| C18 | C19 | H32 | H33 | 120.7° | 120.1° |
| C18 | C19 | C20 | C21 | 144.6° | 180.0° |
| C18 | C19 | C20 | H34 | 23.9° | 59.9° |
| C18 | C19 | C20 | H35 | 94.7° | 60.0° |
| C19 | C18 | N4 | C25 | 167.5° | 180.0° |
| C19 | C18 | N4 | H44 | 12.5° | 0.0° |
| C20 | C19 | H32 | H33 | 120.6° | 119.9° |
| C19 | C20 | C21 | H34 | 120.7° | 120.0° |
| C19 | C20 | C21 | H35 | 120.8° | 120.0° |
| C19 | C20 | H34 | H35 | 117.7° | 119.9° |
| C19 | C20 | C21 | C22 | 90.5° | 180.0° |
| C19 | C20 | C21 | H36 | 149.0° | 60.0° |
| C19 | C20 | C21 | H37 | 30.0° | 60.1° |
| C20 | C19 | C18 | N4 | 87.4° | 180.0° |
| H32 | C19 | C20 | C21 | 95.6° | 60.0° |
| H32 | C19 | C20 | H34 | 143.7° | 180.0° |
| H32 | C19 | C20 | H35 | 25.1° | 60.0° |
| H32 | C19 | C18 | N4 | 152.8° | 60.0° |
| H33 | C19 | C20 | C21 | 24.8° | 60.0° |
| H33 | C19 | C20 | H34 | 95.9° | 60.0° |
| H33 | C19 | C20 | H35 | 145.6° | 180.0° |
| H33 | C19 | C18 | N4 | 32.3° | 60.1° |
| C21 | C20 | H34 | H35 | 117.7° | 120.0° |
| C20 | C21 | C22 | H36 | 120.5° | 120.0° |
| C20 | C21 | C22 | H37 | 120.5° | 120.0° |
| C20 | C21 | H36 | H37 | 118.4° | 120.1° |
| C20 | C21 | C22 | C23 | 172.5° | NaN° |
| C20 | C21 | C22 | H38 | 52.1° | 60.0° |
| C20 | C21 | C22 | H39 | 67.2° | 60.0° |
| H34 | C20 | C21 | C22 | 30.2° | 60.0° |
| H34 | C20 | C21 | H36 | 90.3° | 179.9° |
| H34 | C20 | C21 | H37 | 150.8° | 60.0° |
| H35 | C20 | C21 | C22 | 148.8° | 60.0° |
| H35 | C20 | C21 | H36 | 28.3° | 60.0° |
| H35 | C20 | C21 | H37 | 90.7° | 179.9° |
| C22 | C21 | H36 | H37 | 118.5° | 120.0° |
| C21 | C22 | C23 | H38 | 120.3° | 120.0° |
| C21 | C22 | C23 | H39 | 120.4° | 120.0° |
| C21 | C22 | H38 | H39 | 118.9° | 120.0° |
| C21 | C22 | C23 | N3 | 162.1° | 180.0° |
| C21 | C22 | C23 | H40 | 77.7° | 60.0° |
| C21 | C22 | C23 | H41 | 42.0° | 60.0° |
| H36 | C21 | C22 | C23 | 67.0° | 60.0° |
| H36 | C21 | C22 | H38 | 172.6° | 180.0° |
| H36 | C21 | C22 | H39 | 53.3° | 59.9° |
| H37 | C21 | C22 | C23 | 52.0° | 60.0° |
| H37 | C21 | C22 | H38 | 68.4° | 60.0° |
| H37 | C21 | C22 | H39 | 172.3° | 180.0° |
| C23 | C22 | H38 | H39 | 118.9° | 120.0° |
| C22 | C23 | N3 | H40 | 120.1° | 120.1° |
| C22 | C23 | N3 | H41 | 120.1° | 120.1° |
| C22 | C23 | H40 | H41 | 119.5° | 120.0° |
| C22 | C23 | N3 | H42 | 130.4° | 0.0° |
| C22 | C23 | N3 | C12 | 49.6° | 180.0° |
| H38 | C22 | C23 | N3 | 41.8° | 60.0° |
| H38 | C22 | C23 | H40 | 161.9° | 179.9° |
| H38 | C22 | C23 | H41 | 78.4° | 60.0° |
| H39 | C22 | C23 | N3 | 77.5° | 60.0° |
| H39 | C22 | C23 | H40 | 42.7° | 60.0° |
| H39 | C22 | C23 | H41 | 162.4° | 180.0° |
| N3 | C23 | H40 | H41 | 119.6° | 119.9° |
| C23 | N3 | H42 | C12 | 180.0° | 180.0° |
| H40 | C23 | N3 | H42 | 109.4° | 120.0° |
| H40 | C23 | N3 | C12 | 70.5° | 59.9° |
| H41 | C23 | N3 | H42 | 10.3° | 120.1° |
| H41 | C23 | N3 | C12 | 169.7° | 59.9° |
| O6 | C24 | C25 | N5 | 180.0° | 180.0° |
| O6 | C24 | C25 | C26 | 109.3° | 120.0° |
| O6 | C24 | C25 | N4 | 13.5° | 0.1° |
| O6 | C24 | C25 | H43 | 133.6° | 120.0° |
| O6 | C24 | N5 | C40 | 12.1° | 0.0° |
| O6 | C24 | N5 | H58 | 167.9° | 179.9° |
| C24 | C25 | C26 | N4 | 121.9° | 120.0° |
| C24 | C25 | C26 | H43 | 117.4° | 119.9° |
| C24 | C25 | N4 | H43 | 119.8° | 119.9° |
| C24 | C25 | N4 | H44 | 86.6° | 25.1° |
| C24 | C25 | C26 | C27 | 162.9° | 175.0° |
| C24 | C25 | C26 | H45 | 41.8° | 65.1° |
| C24 | C25 | C26 | H46 | 76.1° | 55.0° |
| C25 | C24 | N5 | C40 | 167.9° | 179.9° |
| C25 | C24 | N5 | H58 | 12.1° | 0.1° |
| C24 | C25 | N4 | C18 | 93.4° | 155.0° |
| C26 | C25 | N4 | H43 | 120.0° | 120.1° |
| C26 | C25 | N4 | H44 | 33.6° | 94.9° |
| C25 | C26 | C27 | H45 | 121.0° | 120.0° |
| C25 | C26 | C27 | H46 | 121.1° | 120.0° |
| C25 | C26 | H45 | H46 | 116.7° | 120.1° |
| C25 | C26 | C27 | C32 | 137.1° | 90.0° |
| C25 | C26 | C27 | C28 | 43.7° | 89.7° |
| C26 | C25 | N4 | C18 | 146.4° | 85.0° |
| C26 | C25 | C24 | N5 | 70.7° | 60.0° |
| C25 | N4 | H44 | C18 | 180.0° | 179.9° |
| N4 | C25 | C26 | C27 | 41.0° | 65.0° |
| N4 | C25 | C26 | H45 | 80.1° | 54.9° |
| N4 | C25 | C26 | H46 | 162.0° | 175.0° |
| N4 | C25 | C24 | N5 | 166.5° | 180.0° |
| H43 | C25 | N4 | H44 | 153.6° | 145.0° |
| H43 | C25 | C26 | C27 | 79.7° | 55.0° |
| H43 | C25 | C26 | H45 | 159.2° | 175.0° |
| H43 | C25 | C26 | H46 | 41.3° | 64.9° |
| H43 | C25 | N4 | C18 | 26.4° | 35.1° |
| H43 | C25 | C24 | N5 | 46.3° | 60.0° |
| C27 | C26 | H45 | H46 | 116.7° | 120.0° |
| C26 | C27 | C32 | C28 | 179.3° | 179.7° |
| C26 | C27 | C28 | C29 | 179.8° | 180.0° |
| C26 | C27 | C28 | H47 | 0.2° | 0.0° |
| C26 | C27 | C32 | C31 | 179.7° | 179.8° |
| C26 | C27 | C32 | H50 | 0.3° | 0.0° |
| H45 | C26 | C27 | C32 | 16.0° | 30.0° |
| H45 | C26 | C27 | C28 | 164.7° | 150.3° |
| H46 | C26 | C27 | C32 | 101.9° | 150.0° |
| H46 | C26 | C27 | C28 | 77.4° | 30.3° |
| C32 | C27 | C28 | C29 | 0.6° | 0.3° |
| C32 | C27 | C28 | H47 | 179.4° | 179.8° |
| C27 | C32 | C31 | C30 | 0.0° | 0.5° |
| C27 | C32 | C31 | H50 | 180.0° | 179.8° |
| C27 | C32 | C31 | H49 | 180.0° | 179.7° |
| C27 | C28 | C29 | H47 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.3° | 0.0° |
| C27 | C28 | C29 | H48 | 179.7° | 179.9° |
| C28 | C27 | C32 | C31 | 0.4° | 0.5° |
| C28 | C27 | C32 | H50 | 179.6° | 179.7° |
| C28 | C29 | C30 | H48 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | O7 | 179.8° | 180.0° |
| H47 | C28 | C29 | C30 | 179.7° | 180.0° |
| H47 | C28 | C29 | H48 | 0.3° | 0.0° |
| C29 | C30 | C31 | O7 | 179.6° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.2° |
| C29 | C30 | C31 | H49 | 179.7° | 180.0° |
| C29 | C30 | O7 | C33 | 132.4° | 180.0° |
| H48 | C29 | C30 | C31 | 179.9° | 180.0° |
| H48 | C29 | C30 | O7 | 0.2° | 0.0° |
| C30 | C31 | C32 | H49 | 180.0° | 179.8° |
| C30 | C31 | C32 | H50 | 180.0° | 179.7° |
| C31 | C30 | O7 | C33 | 48.0° | 0.0° |
| O7 | C30 | C31 | C32 | 179.9° | 179.8° |
| O7 | C30 | C31 | H49 | 0.2° | 0.0° |
| C30 | O7 | C33 | C34 | 163.3° | 180.0° |
| C30 | O7 | C33 | H51 | 43.3° | 60.0° |
| C30 | O7 | C33 | H52 | 76.7° | 59.9° |
| H49 | C31 | C32 | H50 | 0.0° | 0.1° |
| O7 | C33 | C34 | H51 | 120.0° | 120.0° |
| O7 | C33 | C34 | H52 | 120.0° | 120.0° |
| O7 | C33 | H51 | H52 | 120.0° | 120.0° |
| O7 | C33 | C34 | C35 | 103.3° | 89.8° |
| O7 | C33 | C34 | C39 | 76.7° | 90.0° |
| C34 | C33 | H51 | H52 | 120.0° | 120.1° |
| C33 | C34 | C35 | C39 | 180.0° | 179.8° |
| C33 | C34 | C35 | C36 | 180.0° | 180.0° |
| C33 | C34 | C35 | H53 | 0.0° | 0.1° |
| C33 | C34 | C39 | C38 | 179.9° | 179.8° |
| C33 | C34 | C39 | H57 | 0.1° | 0.1° |
| H51 | C33 | C34 | C35 | 136.7° | 150.2° |
| H51 | C33 | C34 | C39 | 43.3° | 30.0° |
| H52 | C33 | C34 | C35 | 16.7° | 30.2° |
| H52 | C33 | C34 | C39 | 163.3° | 150.0° |
| C34 | C35 | C36 | H53 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.0° | 0.0° |
| C34 | C35 | C36 | H54 | 179.9° | 180.0° |
| C35 | C34 | C39 | C38 | 0.0° | 0.5° |
| C35 | C34 | C39 | H57 | 179.9° | 179.7° |
| C39 | C34 | C35 | C36 | 0.0° | 0.2° |
| C39 | C34 | C35 | H53 | 180.0° | 179.7° |
| C34 | C39 | C38 | C37 | 0.1° | 0.5° |
| C34 | C39 | C38 | H57 | 180.0° | 179.8° |
| C34 | C39 | C38 | H56 | 180.0° | 179.8° |
| C35 | C36 | C37 | H54 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C35 | C36 | C37 | H55 | 179.9° | 179.9° |
| H53 | C35 | C36 | C37 | 180.0° | 180.0° |
| H53 | C35 | C36 | H54 | 0.0° | 0.1° |
| C36 | C37 | C38 | H55 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.1° | 0.2° |
| C36 | C37 | C38 | H56 | 179.9° | 180.0° |
| H54 | C36 | C37 | C38 | 179.9° | 180.0° |
| H54 | C36 | C37 | H55 | 0.1° | 0.0° |
| C37 | C38 | C39 | H56 | 180.0° | 179.8° |
| C37 | C38 | C39 | H57 | 179.9° | 179.7° |
| H55 | C37 | C38 | C39 | 179.9° | 179.9° |
| H55 | C37 | C38 | H56 | 0.1° | 0.1° |
| H56 | C38 | C39 | H57 | 0.1° | 0.1° |
| C40 | N5 | H58 | C24 | 180.0° | 179.9° |
| N5 | C40 | C41 | C42 | 122.5° | 119.9° |
| N5 | C40 | C41 | H59 | 118.9° | 120.0° |
| N5 | C40 | C42 | H59 | 120.4° | 119.9° |
| N5 | C40 | C41 | O8 | 46.9° | 0.0° |
| N5 | C40 | C42 | H60 | 180.0° | 60.0° |
| N5 | C40 | C42 | H61 | 60.0° | 180.0° |
| N5 | C40 | C42 | H62 | 60.0° | 60.1° |
| N5 | C40 | C41 | N6 | 132.9° | 180.0° |
| H58 | N5 | C40 | C41 | 106.9° | 24.9° |
| H58 | N5 | C40 | C42 | 15.0° | 95.1° |
| H58 | N5 | C40 | H59 | 134.7° | 145.0° |
| C41 | C40 | C42 | H59 | 118.9° | 120.1° |
| C40 | C41 | O8 | N6 | 179.8° | 180.0° |
| C41 | C40 | C42 | H60 | 59.2° | 60.0° |
| C41 | C40 | C42 | H61 | 179.2° | 60.0° |
| C41 | C40 | C42 | H62 | 60.8° | 180.0° |
| C40 | C41 | N6 | C43 | 156.4° | 180.0° |
| C40 | C41 | N6 | H72 | 23.6° | 0.0° |
| C41 | C40 | N5 | C24 | 73.2° | 155.0° |
| C42 | C40 | C41 | O8 | 75.6° | 120.0° |
| C40 | C42 | H60 | H61 | 120.0° | 119.9° |
| C40 | C42 | H60 | H62 | 120.0° | 120.0° |
| C40 | C42 | H61 | H62 | 120.0° | 120.0° |
| C42 | C40 | N5 | C24 | 165.0° | 85.0° |
| C42 | C40 | C41 | N6 | 104.6° | 60.1° |
| H59 | C40 | C41 | O8 | 165.8° | 120.0° |
| H59 | C40 | C42 | H60 | 59.6° | 179.9° |
| H59 | C40 | C42 | H61 | 60.3° | 60.1° |
| H59 | C40 | C42 | H62 | 179.7° | 59.9° |
| H59 | C40 | N5 | C24 | 45.3° | 34.9° |
| H59 | C40 | C41 | N6 | 14.0° | 60.0° |
| O8 | C41 | N6 | C43 | 23.8° | 0.0° |
| O8 | C41 | N6 | H72 | 156.2° | 180.0° |
| H60 | C42 | H61 | H62 | 120.0° | 120.1° |
| N6 | C43 | C53 | C44 | 126.8° | 119.9° |
| N6 | C43 | C53 | H63 | 117.6° | 120.0° |
| N6 | C43 | C44 | H63 | 120.3° | 120.0° |
| N6 | C43 | C44 | C45 | 48.9° | 65.0° |
| N6 | C43 | C44 | H64 | 72.4° | 55.0° |
| N6 | C43 | C44 | H65 | 170.1° | 174.9° |
| N6 | C43 | C53 | O11 | 26.3° | 0.0° |
| C43 | N6 | H72 | C41 | 180.0° | 180.0° |
| N6 | C43 | C53 | N8 | 153.9° | 180.0° |
| C53 | C43 | C44 | H63 | 116.0° | 120.1° |
| C53 | C43 | C44 | C45 | 172.6° | 175.0° |
| C53 | C43 | C44 | H64 | 51.3° | 65.0° |
| C53 | C43 | C44 | H65 | 66.1° | 55.0° |
| C43 | C53 | O11 | N8 | 179.8° | 180.0° |
| C53 | C43 | N6 | H72 | 91.1° | 24.9° |
| C43 | C53 | N8 | C54 | 170.0° | 180.0° |
| C43 | C53 | N8 | H73 | 10.0° | 0.1° |
| C53 | C43 | N6 | C41 | 88.9° | 155.0° |
| C43 | C44 | C45 | H64 | 121.3° | 120.0° |
| C43 | C44 | C45 | H65 | 121.3° | 120.0° |
| C43 | C44 | H64 | H65 | 116.0° | 120.0° |
| C43 | C44 | C45 | O9 | 161.4° | 62.4° |
| C43 | C44 | C45 | C52 | 38.8° | 175.0° |
| C43 | C44 | C45 | C46 | 76.4° | 60.4° |
| C44 | C43 | C53 | O11 | 100.5° | 120.0° |
| C44 | C43 | N6 | H72 | 32.0° | 95.0° |
| C44 | C43 | N6 | C41 | 148.0° | 85.0° |
| C44 | C43 | C53 | N8 | 79.3° | 60.1° |
| H63 | C43 | C44 | C45 | 71.5° | 55.0° |
| H63 | C43 | C44 | H64 | 167.3° | 175.0° |
| H63 | C43 | C44 | H65 | 49.8° | 65.0° |
| H63 | C43 | C53 | O11 | 143.9° | 120.0° |
| H63 | C43 | N6 | H72 | 151.6° | 145.0° |
| H63 | C43 | N6 | C41 | 28.4° | 35.0° |
| H63 | C43 | C53 | N8 | 36.2° | 60.0° |
| C45 | C44 | H64 | H65 | 116.0° | 120.0° |
| C44 | C45 | O9 | C52 | 124.9° | 122.6° |
| C44 | C45 | O9 | C46 | 124.2° | 122.7° |
| C44 | C45 | C52 | C46 | 121.7° | 118.6° |
| C44 | C45 | O9 | H66 | 102.0° | 180.0° |
| C44 | C45 | C46 | O10 | 57.9° | 61.4° |
| C44 | C45 | C46 | N7 | 121.9° | 118.6° |
| C44 | C45 | C52 | C47 | 121.7° | 118.6° |
| C44 | C45 | C52 | C51 | 58.7° | 61.4° |
| H64 | C44 | C45 | O9 | 77.3° | 57.5° |
| H64 | C44 | C45 | C52 | 160.0° | 65.0° |
| H64 | C44 | C45 | C46 | 44.9° | 179.6° |
| H65 | C44 | C45 | O9 | 40.2° | 177.6° |
| H65 | C44 | C45 | C52 | 82.5° | 55.0° |
| H65 | C44 | C45 | C46 | 162.3° | 59.6° |
| O9 | C45 | C52 | C46 | 115.9° | 118.8° |
| O9 | C45 | C46 | O10 | 64.2° | 61.3° |
| O9 | C45 | C46 | N7 | 116.0° | 118.7° |
| O9 | C45 | C52 | C47 | 115.8° | 118.8° |
| O9 | C45 | C52 | C51 | 63.7° | 61.2° |
| C52 | C45 | O9 | H66 | 133.1° | 57.4° |
| C52 | C45 | C46 | O10 | 179.9° | 180.0° |
| C52 | C45 | C46 | N7 | 0.1° | 0.0° |
| C45 | C52 | C47 | N7 | 0.2° | 0.0° |
| C45 | C52 | C47 | C51 | 179.6° | 180.0° |
| C45 | C52 | C47 | C48 | 179.9° | 180.0° |
| C45 | C52 | C51 | C50 | 179.9° | 180.0° |
| C45 | C52 | C51 | H71 | 0.1° | 0.0° |
| C46 | C45 | O9 | H66 | 22.2° | 57.3° |
| C45 | C46 | O10 | N7 | 179.7° | 180.0° |
| C45 | C46 | N7 | C47 | 0.2° | 0.0° |
| C45 | C46 | N7 | H67 | 179.8° | 180.0° |
| C46 | C45 | C52 | C47 | 0.1° | 0.0° |
| C46 | C45 | C52 | C51 | 179.6° | 180.0° |
| O10 | C46 | N7 | C47 | 180.0° | 180.0° |
| O10 | C46 | N7 | H67 | 0.0° | 0.0° |
| C46 | N7 | C47 | H67 | 180.0° | 180.0° |
| C46 | N7 | C47 | C52 | 0.2° | 0.0° |
| C46 | N7 | C47 | C48 | 179.9° | 180.0° |
| N7 | C47 | C52 | C48 | 179.9° | 180.0° |
| N7 | C47 | C48 | C49 | 180.0° | 180.0° |
| N7 | C47 | C48 | H68 | 0.0° | 0.0° |
| N7 | C47 | C52 | C51 | 179.8° | 180.0° |
| H67 | N7 | C47 | C52 | 179.8° | 180.0° |
| H67 | N7 | C47 | C48 | 0.1° | 0.0° |
| C52 | C47 | C48 | C49 | 0.1° | 0.0° |
| C52 | C47 | C48 | H68 | 179.9° | 180.0° |
| C47 | C52 | C51 | C50 | 0.4° | 0.0° |
| C47 | C52 | C51 | H71 | 179.6° | 180.0° |
| C47 | C48 | C49 | H68 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.0° | 0.0° |
| C47 | C48 | C49 | H69 | 180.0° | 180.0° |
| C48 | C47 | C52 | C51 | 0.3° | 0.0° |
| C48 | C49 | C50 | H69 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.0° | 0.0° |
| C48 | C49 | C50 | H70 | 180.0° | 180.0° |
| H68 | C48 | C49 | C50 | 180.0° | 180.0° |
| H68 | C48 | C49 | H69 | 0.0° | 0.0° |
| C49 | C50 | C51 | H70 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.2° | 0.0° |
| C49 | C50 | C51 | H71 | 179.8° | 180.0° |
| H69 | C49 | C50 | C51 | 179.9° | 180.0° |
| H69 | C49 | C50 | H70 | 0.0° | 0.0° |
| C50 | C51 | C52 | H71 | 180.0° | 180.0° |
| H70 | C50 | C51 | C52 | 179.8° | 180.0° |
| H70 | C50 | C51 | H71 | 0.2° | 0.0° |
| O11 | C53 | N8 | C54 | 9.8° | 0.0° |
| O11 | C53 | N8 | H73 | 170.2° | 180.0° |
| C54 | N8 | H73 | C53 | 180.0° | 180.0° |
| N8 | C54 | C55 | H74 | 119.7° | 120.0° |
| N8 | C54 | C55 | H75 | 119.7° | 120.0° |
| N8 | C54 | H74 | H75 | 120.9° | 120.0° |
| N8 | C54 | C55 | C56 | 91.4° | 89.9° |
| N8 | C54 | C55 | C60 | 88.5° | 90.3° |
| H73 | N8 | C54 | C55 | 75.0° | 0.0° |
| H73 | N8 | C54 | H74 | 44.7° | 120.0° |
| H73 | N8 | C54 | H75 | 165.3° | 120.0° |
| C55 | C54 | H74 | H75 | 120.8° | 120.0° |
| C54 | C55 | C56 | C60 | 179.9° | 179.8° |
| C54 | C55 | C56 | C57 | 179.8° | 180.0° |
| C54 | C55 | C56 | H76 | 0.2° | 0.0° |
| C54 | C55 | C60 | C59 | 179.7° | 179.8° |
| C54 | C55 | C60 | H80 | 0.3° | 0.0° |
| C55 | C54 | N8 | C53 | 105.0° | 180.0° |
| H74 | C54 | C55 | C56 | 28.4° | 30.0° |
| H74 | C54 | C55 | C60 | 151.8° | 149.8° |
| H74 | C54 | N8 | C53 | 135.3° | 60.0° |
| H75 | C54 | C55 | C56 | 148.9° | 150.0° |
| H75 | C54 | C55 | C60 | 31.2° | 29.8° |
| H75 | C54 | N8 | C53 | 14.7° | 60.0° |
| C55 | C56 | C57 | H76 | 180.0° | 180.0° |
| C55 | C56 | C57 | C58 | 0.1° | 0.0° |
| C55 | C56 | C57 | H77 | 179.9° | 180.0° |
| C56 | C55 | C60 | C59 | 0.2° | 0.4° |
| C56 | C55 | C60 | H80 | 179.8° | 179.8° |
| C60 | C55 | C56 | C57 | 0.1° | 0.2° |
| C60 | C55 | C56 | H76 | 179.9° | 179.7° |
| C55 | C60 | C59 | C58 | 0.4° | 0.4° |
| C55 | C60 | C59 | H80 | 180.0° | 179.8° |
| C55 | C60 | C59 | H79 | 179.6° | 179.7° |
| C56 | C57 | C58 | H77 | 180.0° | 180.0° |
| C56 | C57 | C58 | C59 | 0.2° | 0.0° |
| C56 | C57 | C58 | H78 | 179.8° | 179.9° |
| H76 | C56 | C57 | C58 | 179.9° | 180.0° |
| H76 | C56 | C57 | H77 | 0.1° | 0.0° |
| C57 | C58 | C59 | H78 | 180.0° | 179.9° |
| C57 | C58 | C59 | C60 | 0.3° | 0.2° |
| C57 | C58 | C59 | H79 | 179.6° | 179.9° |
| H77 | C57 | C58 | C59 | 179.8° | 180.0° |
| H77 | C57 | C58 | H78 | 0.2° | 0.1° |
| C58 | C59 | C60 | H79 | 180.0° | 179.8° |
| C58 | C59 | C60 | H80 | 179.7° | 179.8° |
| H78 | C58 | C59 | C60 | 179.7° | 179.8° |
| H78 | C58 | C59 | H79 | 0.3° | 0.0° |
| H79 | C59 | C60 | H80 | 0.4° | 0.1° |
