PRD_001049
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 | 1.22Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 167.91Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O4 | C19 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| N4 | H36 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | O5 | sing | 1.36Å | 1.40Å | |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å | |
| O5 | C28 | sing | 1.43Å | 1.44Å | |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | H47 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | H48 | sing | 1.08Å | 1.08Å | |
| C34 | H49 | sing | 1.08Å | 1.08Å | |
| N5 | C35 | sing | 1.46Å | 1.47Å | |
| N5 | H50 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C37 | sing | 1.53Å | 1.55Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | O6 | doub | 1.21Å | 1.22Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | H54 | sing | 1.09Å | 1.10Å | |
| C38 | N6 | sing | 1.47Å | 1.47Å | |
| C48 | C38 | sing | 1.51Å | 1.52Å | |
| C39 | C38 | sing | 1.53Å | 1.56Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.56Å | |
| C39 | H56 | sing | 1.09Å | 1.10Å | |
| C39 | H57 | sing | 1.09Å | 1.10Å | |
| O7 | C40 | sing | 1.43Å | 1.44Å | |
| C40 | C47 | sing | 1.51Å | 1.54Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| O7 | H58 | sing | 0.97Å | 0.95Å | |
| O8 | C41 | doub | 1.21Å | 1.22Å | |
| C41 | N7 | sing | 1.34Å | 1.35Å | |
| C42 | N7 | sing | 1.40Å | 1.40Å | |
| N7 | H59 | sing | 0.97Å | 1.00Å | |
| C47 | C42 | doub | 1.39Å | 1.39Å | Aromatic |
| C42 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C43 | H60 | sing | 1.08Å | 1.08Å | |
| C45 | C44 | sing | 1.38Å | 1.42Å | Aromatic |
| C44 | H61 | sing | 1.08Å | 1.08Å | |
| C46 | C45 | doub | 1.38Å | 1.41Å | Aromatic |
| C45 | H62 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | H63 | sing | 1.08Å | 1.08Å | |
| O9 | C48 | doub | 1.21Å | 1.22Å | |
| N6 | H64 | sing | 0.97Å | 1.00Å | |
| N8 | C49 | sing | 1.47Å | 1.46Å | |
| N8 | H65 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.53Å | |
| C49 | H66 | sing | 1.09Å | 1.10Å | |
| C49 | H67 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | doub | 1.38Å | 1.41Å | Aromatic |
| C50 | C55 | sing | 1.38Å | 1.41Å | Aromatic |
| C51 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H68 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | H69 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | sing | 1.38Å | 1.40Å | Aromatic |
| C53 | H70 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | doub | 1.38Å | 1.41Å | Aromatic |
| C54 | H71 | sing | 1.08Å | 1.08Å | |
| C55 | H72 | sing | 1.08Å | 1.08Å | |
| C1 | N2 | sing | 1.35Å | 0.00Å | |
| C7 | N3 | sing | 1.35Å | 0.00Å | |
| C13 | N4 | sing | 1.35Å | 1.36Å | |
| C19 | N5 | sing | 1.35Å | 1.36Å | |
| C36 | N6 | sing | 1.35Å | 1.36Å | |
| C48 | N8 | 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° | 109.5° |
| 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° | 109.4° |
| C3 | C4 | H5 | 90.0° | 109.4° |
| 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° | 109.5° |
| C4 | C5 | C6 | 90.0° | 109.4° |
| 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° | 109.4° |
| C5 | C6 | H9 | 90.0° | 109.5° |
| C5 | C6 | H10 | 90.0° | 109.4° |
| H7 | C5 | H8 | 90.0° | 109.5° |
| N1 | C6 | H9 | 90.0° | 109.5° |
| N1 | C6 | H10 | 90.0° | 109.5° |
| C6 | N1 | H11 | 90.0° | 111.0° |
| C6 | N1 | H12 | 90.0° | 110.9° |
| H9 | C6 | H10 | 90.0° | 109.5° |
| H11 | N1 | H12 | 90.0° | 111.1° |
| O2 | C7 | C8 | 90.0° | 120.0° |
| O2 | C7 | N3 | 90.0° | 120.1° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| 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° | 109.4° |
| C8 | C9 | C10 | 90.0° | 109.5° |
| C8 | C9 | H15 | 90.0° | 109.5° |
| C8 | C9 | H16 | 90.0° | 109.4° |
| H13 | C8 | H14 | 90.0° | 109.5° |
| C10 | C9 | H15 | 90.0° | 109.5° |
| C10 | C9 | H16 | 90.0° | 109.4° |
| C9 | C10 | C11 | 90.0° | 109.5° |
| C9 | C10 | H17 | 90.0° | 109.5° |
| C9 | C10 | H18 | 90.0° | 109.4° |
| H15 | C9 | H16 | 90.0° | 109.4° |
| C11 | C10 | H17 | 90.0° | 109.5° |
| C11 | C10 | H18 | 90.0° | 109.4° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C10 | C11 | H19 | 90.0° | 109.5° |
| C10 | C11 | H20 | 90.0° | 109.4° |
| H17 | C10 | H18 | 90.0° | 109.5° |
| 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° | 109.4° |
| N2 | C12 | H21 | 90.0° | 109.5° |
| 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° | 109.4° |
| H23 | N2 | C1 | 90.0° | 120.0° |
| O3 | C13 | C14 | 118.8° | 120.0° |
| O3 | C13 | N4 | 123.9° | 120.1° |
| C13 | C14 | C15 | 111.1° | 109.4° |
| C13 | C14 | H24 | 109.1° | 109.5° |
| C13 | C14 | H25 | 109.1° | 109.5° |
| C14 | C13 | N4 | 117.3° | 120.0° |
| C15 | C14 | H24 | 109.1° | 109.5° |
| C15 | C14 | H25 | 109.1° | 109.5° |
| C14 | C15 | C16 | 140.8° | 109.5° |
| C14 | C15 | H26 | 101.2° | 109.5° |
| C14 | C15 | H27 | 101.1° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| C16 | C15 | H26 | 101.1° | 109.5° |
| C16 | C15 | H27 | 101.2° | 109.4° |
| C15 | C16 | C17 | 90.0° | 109.5° |
| C15 | C16 | H28 | 90.0° | 109.5° |
| C15 | C16 | H29 | 90.0° | 109.4° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| C17 | C16 | H28 | 90.0° | 109.5° |
| C17 | C16 | H29 | 90.0° | 109.5° |
| C16 | C17 | C18 | 90.0° | 109.5° |
| 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° | 109.4° |
| C18 | C17 | H31 | 90.0° | 109.4° |
| C17 | C18 | N3 | 90.0° | 109.5° |
| 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° | 109.5° |
| N3 | C18 | H33 | 90.0° | 109.5° |
| C18 | N3 | H34 | 90.0° | 120.0° |
| C18 | N3 | C7 | 90.0° | 120.0° |
| H32 | C18 | H33 | 90.0° | 109.4° |
| H34 | N3 | C7 | 90.0° | 120.0° |
| O4 | C19 | C20 | 117.3° | 120.0° |
| O4 | C19 | N5 | 123.3° | 120.0° |
| C19 | C20 | C21 | 108.6° | 109.5° |
| C19 | C20 | N4 | 107.8° | 109.5° |
| C19 | C20 | H35 | 109.4° | 109.5° |
| C20 | C19 | N5 | 119.4° | 120.0° |
| C21 | C20 | N4 | 111.9° | 109.5° |
| C21 | C20 | H35 | 108.9° | 109.4° |
| C20 | C21 | C22 | 113.2° | 109.5° |
| C20 | C21 | H37 | 108.5° | 109.5° |
| C20 | C21 | H38 | 108.6° | 109.4° |
| N4 | C20 | H35 | 110.1° | 109.4° |
| C20 | N4 | H36 | 118.6° | 120.0° |
| C20 | N4 | C13 | 122.8° | 120.0° |
| H36 | N4 | C13 | 118.6° | 120.0° |
| C22 | C21 | H37 | 108.5° | 109.5° |
| C22 | C21 | H38 | 108.5° | 109.5° |
| C21 | C22 | C27 | 120.3° | 119.9° |
| C21 | C22 | C23 | 120.6° | 119.9° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| C27 | C22 | C23 | 119.1° | 120.2° |
| C22 | C27 | C26 | 120.2° | 120.0° |
| C22 | C27 | H42 | 119.9° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H39 | 120.1° | 119.9° |
| C24 | C23 | H39 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.3° | 120.0° |
| C23 | C24 | H40 | 120.3° | 120.0° |
| C25 | C24 | H40 | 120.3° | 120.0° |
| C24 | C25 | C26 | 119.3° | 119.9° |
| C24 | C25 | O5 | 119.4° | 120.1° |
| C26 | C25 | O5 | 121.2° | 120.1° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C25 | C26 | H41 | 120.3° | 119.9° |
| C25 | O5 | C28 | 116.4° | 117.0° |
| C27 | C26 | H41 | 120.3° | 120.1° |
| C26 | C27 | H42 | 119.9° | 119.9° |
| O5 | C28 | C29 | 109.2° | 109.5° |
| O5 | C28 | H43 | 109.5° | 109.4° |
| O5 | C28 | H44 | 109.5° | 109.4° |
| C29 | C28 | H43 | 109.5° | 109.5° |
| C29 | C28 | H44 | 109.5° | 109.5° |
| C28 | C29 | C30 | 121.1° | 120.0° |
| C28 | C29 | C34 | 119.8° | 120.1° |
| H43 | C28 | H44 | 109.4° | 109.5° |
| C30 | C29 | C34 | 119.0° | 120.0° |
| C29 | C30 | C31 | 119.4° | 120.0° |
| C29 | C30 | H45 | 120.3° | 120.0° |
| C29 | C34 | C33 | 119.9° | 120.0° |
| C29 | C34 | H49 | 120.1° | 119.9° |
| C31 | C30 | H45 | 120.3° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C30 | C31 | H46 | 119.9° | 120.0° |
| C32 | C31 | H46 | 119.9° | 120.0° |
| C31 | C32 | C33 | 118.9° | 120.0° |
| C31 | C32 | H47 | 120.5° | 120.0° |
| C33 | C32 | H47 | 120.6° | 120.0° |
| C32 | C33 | C34 | 119.9° | 120.0° |
| C32 | C33 | H48 | 120.0° | 120.0° |
| C34 | C33 | H48 | 120.1° | 120.0° |
| C33 | C34 | H49 | 120.1° | 120.0° |
| C35 | N5 | H50 | 119.2° | 120.0° |
| N5 | C35 | C36 | 111.4° | 109.5° |
| N5 | C35 | C37 | 111.0° | 109.5° |
| N5 | C35 | H51 | 109.2° | 109.5° |
| C35 | N5 | C19 | 121.6° | 120.0° |
| H50 | N5 | C19 | 119.2° | 120.0° |
| C36 | C35 | C37 | 108.3° | 109.5° |
| C36 | C35 | H51 | 108.6° | 109.5° |
| C35 | C36 | O6 | 118.9° | 120.0° |
| C35 | C36 | N6 | 116.9° | 120.0° |
| C37 | C35 | H51 | 108.1° | 109.4° |
| C35 | C37 | H52 | 109.5° | 109.5° |
| C35 | C37 | H53 | 109.5° | 109.5° |
| C35 | C37 | H54 | 109.5° | 109.4° |
| O6 | C36 | N6 | 124.2° | 120.0° |
| H52 | C37 | H53 | 109.5° | 109.5° |
| H52 | C37 | H54 | 109.5° | 109.5° |
| H53 | C37 | H54 | 109.5° | 109.5° |
| N6 | C38 | C48 | 107.3° | 109.5° |
| N6 | C38 | C39 | 112.7° | 109.4° |
| N6 | C38 | H55 | 109.8° | 109.5° |
| C38 | N6 | H64 | 118.5° | 120.0° |
| C38 | N6 | C36 | 123.0° | 120.0° |
| C48 | C38 | C39 | 109.3° | 109.5° |
| C48 | C38 | H55 | 109.1° | 109.5° |
| C38 | C48 | O9 | 118.0° | 120.0° |
| C38 | C48 | N8 | 119.1° | 120.0° |
| C39 | C38 | H55 | 108.6° | 109.5° |
| C38 | C39 | C40 | 119.7° | 109.5° |
| C38 | C39 | H56 | 106.9° | 109.4° |
| C38 | C39 | H57 | 106.8° | 109.5° |
| C40 | C39 | H56 | 106.9° | 109.4° |
| C40 | C39 | H57 | 106.9° | 109.5° |
| C39 | C40 | O7 | 107.6° | 110.5° |
| C39 | C40 | C47 | 117.4° | 110.5° |
| C39 | C40 | C41 | 113.5° | 110.5° |
| H56 | C39 | H57 | 109.5° | 109.5° |
| O7 | C40 | C47 | 107.3° | 110.5° |
| O7 | C40 | C41 | 109.3° | 110.7° |
| C40 | O7 | H58 | 109.5° | 113.9° |
| C47 | C40 | C41 | 101.4° | 104.0° |
| C40 | C47 | C42 | 106.4° | 106.3° |
| C40 | C47 | C46 | 132.9° | 132.8° |
| C40 | C41 | O8 | 124.1° | 126.4° |
| C40 | C41 | N7 | 109.5° | 107.1° |
| O8 | C41 | N7 | 126.4° | 126.5° |
| C41 | N7 | C42 | 109.1° | 112.2° |
| C41 | N7 | H59 | 125.4° | 123.9° |
| C42 | N7 | H59 | 125.5° | 123.9° |
| N7 | C42 | C47 | 111.6° | 110.3° |
| N7 | C42 | C43 | 125.9° | 130.8° |
| C47 | C42 | C43 | 122.5° | 118.9° |
| C42 | C47 | C46 | 120.5° | 120.8° |
| C42 | C43 | C44 | 117.3° | 120.1° |
| C42 | C43 | H60 | 121.3° | 119.9° |
| C44 | C43 | H60 | 121.3° | 119.9° |
| C43 | C44 | C45 | 119.7° | 120.4° |
| C43 | C44 | H61 | 120.1° | 119.8° |
| C45 | C44 | H61 | 120.1° | 119.8° |
| C44 | C45 | C46 | 120.7° | 119.8° |
| C44 | C45 | H62 | 119.7° | 120.2° |
| C46 | C45 | H62 | 119.6° | 120.1° |
| C45 | C46 | C47 | 117.6° | 119.9° |
| C45 | C46 | H63 | 121.2° | 120.0° |
| C47 | C46 | H63 | 121.2° | 120.0° |
| O9 | C48 | N8 | 122.8° | 120.0° |
| H64 | N6 | C36 | 118.5° | 120.1° |
| C49 | N8 | H65 | 119.3° | 120.0° |
| N8 | C49 | C50 | 108.7° | 109.5° |
| N8 | C49 | H66 | 109.7° | 109.5° |
| N8 | C49 | H67 | 109.7° | 109.5° |
| C49 | N8 | C48 | 121.5° | 120.0° |
| H65 | N8 | C48 | 119.3° | 120.0° |
| C50 | C49 | H66 | 109.6° | 109.5° |
| C50 | C49 | H67 | 109.7° | 109.5° |
| C49 | C50 | C51 | 119.7° | 120.0° |
| C49 | C50 | C55 | 121.3° | 120.0° |
| H66 | C49 | H67 | 109.5° | 109.5° |
| C51 | C50 | C55 | 119.0° | 120.0° |
| C50 | C51 | C52 | 119.5° | 120.0° |
| C50 | C51 | H68 | 120.3° | 120.0° |
| C50 | C55 | C54 | 119.7° | 120.0° |
| C50 | C55 | H72 | 120.1° | 120.0° |
| C52 | C51 | H68 | 120.3° | 120.0° |
| C51 | C52 | C53 | 119.7° | 120.0° |
| C51 | C52 | H69 | 120.1° | 120.0° |
| C53 | C52 | H69 | 120.1° | 120.0° |
| C52 | C53 | C54 | 119.0° | 120.0° |
| C52 | C53 | H70 | 120.5° | 120.0° |
| C54 | C53 | H70 | 120.5° | 120.0° |
| C53 | C54 | C55 | 119.8° | 120.0° |
| C53 | C54 | H71 | 120.1° | 120.0° |
| C55 | C54 | H71 | 120.1° | 120.0° |
| C54 | C55 | H72 | 120.2° | 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° | 120.0° |
| 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° | 59.7° |
| 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° | 60.0° |
| H4 | C3 | C4 | C5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H5 | 90.0° | 60.0° |
| H4 | C3 | C4 | H6 | 90.0° | 180.0° |
| C5 | C4 | H5 | H6 | 90.0° | 120.1° |
| 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° | 60.0° |
| H5 | C4 | C5 | H7 | 90.0° | 180.0° |
| 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° | 120.0° |
| C5 | C6 | N1 | H10 | 90.0° | 119.9° |
| 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° | 60.0° |
| 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° | 123.9° |
| H9 | C6 | N1 | H11 | 90.0° | 64.0° |
| H9 | C6 | N1 | H12 | 90.0° | 60.0° |
| H10 | C6 | N1 | H11 | 90.0° | 176.0° |
| H10 | C6 | N1 | H12 | 90.0° | 60.0° |
| 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° | 0.1° |
| 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° | 120.1° |
| 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° | 60.1° |
| 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° | 120.0° |
| C9 | C10 | H17 | H18 | 90.0° | 120.0° |
| C9 | C10 | C11 | C12 | 90.0° | 180.0° |
| C9 | C10 | C11 | H19 | 90.0° | 59.9° |
| C9 | C10 | C11 | H20 | 90.0° | 60.0° |
| H15 | C9 | C10 | C11 | 90.0° | 59.9° |
| H15 | C9 | C10 | H17 | 90.0° | 180.0° |
| 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° | 120.0° |
| C10 | C11 | C12 | H20 | 90.0° | 120.0° |
| C10 | C11 | H19 | H20 | 90.0° | 119.9° |
| C10 | C11 | C12 | N2 | 90.0° | 180.0° |
| C10 | C11 | C12 | H21 | 90.0° | 60.0° |
| C10 | C11 | C12 | H22 | 90.0° | 60.0° |
| H17 | C10 | C11 | C12 | 90.0° | 60.0° |
| H17 | C10 | C11 | H19 | 90.0° | 179.9° |
| H17 | C10 | C11 | H20 | 90.0° | 60.1° |
| H18 | C10 | C11 | C12 | 90.0° | 60.0° |
| H18 | C10 | C11 | H19 | 90.0° | 60.1° |
| H18 | C10 | C11 | H20 | 90.0° | 179.9° |
| C12 | C11 | H19 | H20 | 90.0° | 120.1° |
| 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° | 0.0° |
| C11 | C12 | N2 | C1 | 90.0° | 180.0° |
| H19 | C11 | C12 | N2 | 90.0° | 60.0° |
| 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° | 120.0° |
| H22 | C12 | N2 | C1 | 90.0° | 59.9° |
| O3 | C13 | C14 | N4 | 178.5° | 180.0° |
| O3 | C13 | C14 | C15 | 89.0° | 0.0° |
| O3 | C13 | C14 | H24 | 150.8° | 120.0° |
| O3 | C13 | C14 | H25 | 31.3° | 120.0° |
| O3 | C13 | N4 | C20 | 47.6° | 0.0° |
| O3 | C13 | N4 | H36 | 132.5° | 179.9° |
| C13 | C14 | C15 | H24 | 120.3° | 120.0° |
| C13 | C14 | C15 | H25 | 120.2° | 120.0° |
| C13 | C14 | H24 | H25 | 119.2° | 120.0° |
| C13 | C14 | C15 | C16 | 80.8° | 180.0° |
| C13 | C14 | C15 | H26 | 155.6° | 60.0° |
| C13 | C14 | C15 | H27 | 42.9° | 60.0° |
| C14 | C13 | N4 | C20 | 134.0° | 180.0° |
| C14 | C13 | N4 | H36 | 45.9° | 0.1° |
| C15 | C14 | H24 | H25 | 119.2° | 120.0° |
| C14 | C15 | C16 | H26 | 123.7° | 120.0° |
| C14 | C15 | C16 | H27 | 123.7° | 120.0° |
| C14 | C15 | H26 | H27 | 106.2° | 120.0° |
| C14 | C15 | C16 | C17 | 90.0° | 180.0° |
| C14 | C15 | C16 | H28 | 90.0° | 60.0° |
| C14 | C15 | C16 | H29 | 90.0° | 60.0° |
| C15 | C14 | C13 | N4 | 89.5° | 180.0° |
| H24 | C14 | C15 | C16 | 39.5° | 60.0° |
| H24 | C14 | C15 | H26 | 84.1° | 180.0° |
| H24 | C14 | C15 | H27 | 163.2° | 59.9° |
| H24 | C14 | C13 | N4 | 30.7° | 60.0° |
| H25 | C14 | C15 | C16 | 159.0° | 60.0° |
| H25 | C14 | C15 | H26 | 35.3° | 59.9° |
| H25 | C14 | C15 | H27 | 77.3° | 180.0° |
| H25 | C14 | C13 | N4 | 150.2° | 60.0° |
| C16 | C15 | H26 | H27 | 106.2° | 120.0° |
| C15 | C16 | C17 | H28 | 90.0° | 120.0° |
| C15 | C16 | C17 | H29 | 90.0° | 120.0° |
| C15 | C16 | H28 | H29 | 90.0° | 120.0° |
| C15 | C16 | C17 | C18 | 90.0° | 180.0° |
| C15 | C16 | C17 | H30 | 90.0° | 60.0° |
| C15 | C16 | C17 | H31 | 90.0° | 60.0° |
| H26 | C15 | C16 | C17 | 90.0° | 60.0° |
| H26 | C15 | C16 | H28 | 90.0° | 180.0° |
| H26 | C15 | C16 | H29 | 90.0° | 60.0° |
| 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° | 120.1° |
| C16 | C17 | H30 | H31 | 90.0° | 120.1° |
| C16 | C17 | C18 | N3 | 90.0° | 180.0° |
| C16 | C17 | C18 | H32 | 90.0° | 60.0° |
| C16 | C17 | C18 | H33 | 90.0° | 59.9° |
| 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° | 119.9° |
| C17 | C18 | N3 | H32 | 90.0° | 120.0° |
| C17 | C18 | N3 | H33 | 90.0° | 120.1° |
| C17 | C18 | H32 | H33 | 90.0° | 120.0° |
| C17 | C18 | N3 | H34 | 90.0° | 0.1° |
| 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° | 59.9° |
| H31 | C17 | C18 | H32 | 90.0° | 60.1° |
| H31 | C17 | C18 | H33 | 90.0° | 180.0° |
| N3 | C18 | H32 | H33 | 90.0° | 120.0° |
| C18 | N3 | H34 | C7 | 90.0° | 179.9° |
| H32 | C18 | N3 | H34 | 90.0° | 120.1° |
| H32 | C18 | N3 | C7 | 90.0° | 60.0° |
| H33 | C18 | N3 | H34 | 90.0° | 120.0° |
| H33 | C18 | N3 | C7 | 90.0° | 59.9° |
| O4 | C19 | C20 | N5 | 179.0° | 179.9° |
| O4 | C19 | C20 | C21 | 80.2° | 120.0° |
| O4 | C19 | C20 | N4 | 41.3° | 0.0° |
| O4 | C19 | C20 | H35 | 161.0° | 120.0° |
| O4 | C19 | N5 | C35 | 10.1° | 0.0° |
| O4 | C19 | N5 | H50 | 169.9° | 180.0° |
| C19 | C20 | C21 | N4 | 118.9° | 120.0° |
| C19 | C20 | C21 | H35 | 119.1° | 120.0° |
| C19 | C20 | N4 | H35 | 119.3° | 120.0° |
| C19 | C20 | N4 | H36 | 64.4° | 25.0° |
| C19 | C20 | C21 | C22 | 170.3° | 175.0° |
| C19 | C20 | C21 | H37 | 69.2° | 65.0° |
| C19 | C20 | C21 | H38 | 49.7° | 55.0° |
| C20 | C19 | N5 | C35 | 170.9° | 180.0° |
| C20 | C19 | N5 | H50 | 9.0° | 0.0° |
| C19 | C20 | N4 | C13 | 115.6° | 155.0° |
| C21 | C20 | N4 | H35 | 121.3° | 119.9° |
| C21 | C20 | N4 | H36 | 54.9° | 95.1° |
| C20 | C21 | C22 | H37 | 120.5° | 120.0° |
| C20 | C21 | C22 | H38 | 120.6° | 120.0° |
| C20 | C21 | H37 | H38 | 118.3° | 120.0° |
| C20 | C21 | C22 | C27 | 88.6° | 90.0° |
| C20 | C21 | C22 | C23 | 94.2° | 89.7° |
| C21 | C20 | N4 | C13 | 125.1° | 85.0° |
| C21 | C20 | C19 | N5 | 98.9° | 60.0° |
| C20 | N4 | H36 | C13 | 180.0° | 179.9° |
| N4 | C20 | C21 | C22 | 70.8° | 65.0° |
| N4 | C20 | C21 | H37 | 49.7° | 55.0° |
| N4 | C20 | C21 | H38 | 168.6° | 175.0° |
| N4 | C20 | C19 | N5 | 139.7° | 180.0° |
| H35 | C20 | N4 | H36 | 176.2° | 145.0° |
| H35 | C20 | C21 | C22 | 51.2° | 54.9° |
| H35 | C20 | C21 | H37 | 171.7° | 175.0° |
| H35 | C20 | C21 | H38 | 69.4° | 65.1° |
| H35 | C20 | N4 | C13 | 3.8° | 34.9° |
| H35 | C20 | C19 | N5 | 19.9° | 60.0° |
| C22 | C21 | H37 | H38 | 118.3° | 120.0° |
| C21 | C22 | C27 | C23 | 177.3° | 179.7° |
| C21 | C22 | C23 | C24 | 167.7° | 180.0° |
| C21 | C22 | C23 | H39 | 12.2° | 0.0° |
| C21 | C22 | C27 | C26 | 164.9° | 179.7° |
| C21 | C22 | C27 | H42 | 15.1° | 0.0° |
| H37 | C21 | C22 | C27 | 31.9° | 30.0° |
| H37 | C21 | C22 | C23 | 145.3° | 150.2° |
| H38 | C21 | C22 | C27 | 150.8° | 150.0° |
| H38 | C21 | C22 | C23 | 26.4° | 30.2° |
| C27 | C22 | C23 | C24 | 9.5° | 0.3° |
| C27 | C22 | C23 | H39 | 170.5° | 179.7° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H42 | 180.0° | 179.8° |
| C22 | C27 | C26 | H41 | 179.8° | 179.8° |
| C22 | C23 | C24 | H39 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 5.4° | 0.0° |
| C22 | C23 | C24 | H40 | 174.6° | 180.0° |
| C23 | C22 | C27 | C26 | 12.3° | 0.5° |
| C23 | C22 | C27 | H42 | 167.7° | 179.7° |
| C23 | C24 | C25 | H40 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 17.6° | 0.1° |
| C23 | C24 | C25 | O5 | 158.7° | 179.9° |
| H39 | C23 | C24 | C25 | 174.6° | 180.0° |
| H39 | C23 | C24 | H40 | 5.4° | 0.0° |
| C24 | C25 | C26 | O5 | 176.2° | 179.9° |
| C24 | C25 | C26 | C27 | 14.9° | 0.3° |
| C24 | C25 | C26 | H41 | 165.2° | 180.0° |
| C24 | C25 | O5 | C28 | 128.2° | 180.0° |
| H40 | C24 | C25 | C26 | 162.4° | 179.9° |
| H40 | C24 | C25 | O5 | 21.3° | 0.0° |
| C25 | C26 | C27 | H41 | 180.0° | 179.7° |
| C25 | C26 | C27 | H42 | 179.8° | 179.7° |
| C26 | C25 | O5 | C28 | 55.6° | 0.1° |
| O5 | C25 | C26 | C27 | 161.4° | 179.8° |
| O5 | C25 | C26 | H41 | 18.6° | 0.1° |
| C25 | O5 | C28 | C29 | 125.5° | 180.0° |
| C25 | O5 | C28 | H43 | 114.5° | 59.9° |
| C25 | O5 | C28 | H44 | 5.5° | 60.0° |
| H41 | C26 | C27 | H42 | 0.2° | 0.0° |
| O5 | C28 | C29 | H43 | 120.0° | 120.0° |
| O5 | C28 | C29 | H44 | 120.0° | 120.0° |
| O5 | C28 | H43 | H44 | 120.1° | 119.9° |
| O5 | C28 | C29 | C30 | 105.6° | 89.8° |
| O5 | C28 | C29 | C34 | 72.7° | 90.0° |
| C29 | C28 | H43 | H44 | 120.1° | 120.1° |
| C28 | C29 | C30 | C34 | 178.3° | 179.8° |
| C28 | C29 | C30 | C31 | 160.3° | 179.9° |
| C28 | C29 | C30 | H45 | 19.7° | 0.0° |
| C28 | C29 | C34 | C33 | 159.7° | 179.7° |
| C28 | C29 | C34 | H49 | 20.4° | 0.0° |
| H43 | C28 | C29 | C30 | 134.4° | 150.3° |
| H43 | C28 | C29 | C34 | 47.3° | 30.0° |
| H44 | C28 | C29 | C30 | 14.4° | 30.2° |
| H44 | C28 | C29 | C34 | 167.3° | 150.0° |
| C29 | C30 | C31 | H45 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 11.1° | 0.0° |
| C29 | C30 | C31 | H46 | 168.9° | 180.0° |
| C30 | C29 | C34 | C33 | 18.7° | 0.5° |
| C30 | C29 | C34 | H49 | 161.3° | 179.7° |
| C34 | C29 | C30 | C31 | 18.0° | 0.3° |
| C34 | C29 | C30 | H45 | 162.0° | 179.8° |
| C29 | C34 | C33 | C32 | 12.4° | 0.4° |
| C29 | C34 | C33 | H49 | 180.0° | 179.7° |
| C29 | C34 | C33 | H48 | 167.6° | 179.6° |
| C30 | C31 | C32 | H46 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 4.7° | 0.1° |
| C30 | C31 | C32 | H47 | 175.3° | 180.0° |
| H45 | C30 | C31 | C32 | 168.9° | 179.9° |
| H45 | C30 | C31 | H46 | 11.1° | 0.0° |
| C31 | C32 | C33 | H47 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 5.3° | 0.1° |
| C31 | C32 | C33 | H48 | 174.7° | 179.9° |
| H46 | C31 | C32 | C33 | 175.3° | 180.0° |
| H46 | C31 | C32 | H47 | 4.7° | 0.0° |
| C32 | C33 | C34 | H48 | 180.0° | 179.9° |
| C32 | C33 | C34 | H49 | 167.6° | 179.8° |
| H47 | C32 | C33 | C34 | 174.7° | 179.8° |
| H47 | C32 | C33 | H48 | 5.3° | 0.1° |
| H48 | C33 | C34 | H49 | 12.4° | 0.1° |
| C35 | N5 | H50 | C19 | 180.0° | 180.0° |
| N5 | C35 | C36 | C37 | 122.4° | 120.0° |
| N5 | C35 | C36 | H51 | 120.4° | 120.0° |
| N5 | C35 | C37 | H51 | 119.8° | 120.0° |
| N5 | C35 | C36 | O6 | 40.2° | 0.0° |
| N5 | C35 | C37 | H52 | 180.0° | 180.0° |
| N5 | C35 | C37 | H53 | 60.0° | 59.9° |
| N5 | C35 | C37 | H54 | 60.0° | 60.0° |
| N5 | C35 | C36 | N6 | 139.5° | 180.0° |
| H50 | N5 | C35 | C36 | 87.3° | 25.0° |
| H50 | N5 | C35 | C37 | 33.5° | 95.0° |
| H50 | N5 | C35 | H51 | 152.7° | 145.0° |
| C36 | C35 | C37 | H51 | 117.5° | 120.0° |
| C35 | C36 | O6 | N6 | 179.7° | 180.0° |
| C36 | C35 | C37 | H52 | 57.3° | 60.0° |
| C36 | C35 | C37 | H53 | 177.4° | 180.0° |
| C36 | C35 | C37 | H54 | 62.7° | 60.0° |
| C35 | C36 | N6 | C38 | 174.4° | 180.0° |
| C35 | C36 | N6 | H64 | 5.6° | 0.0° |
| C36 | C35 | N5 | C19 | 92.7° | 155.0° |
| C37 | C35 | C36 | O6 | 82.2° | 120.0° |
| C35 | C37 | H52 | H53 | 120.0° | 120.1° |
| C35 | C37 | H52 | H54 | 120.0° | 120.0° |
| C35 | C37 | H53 | H54 | 120.0° | 120.0° |
| C37 | C35 | N5 | C19 | 146.4° | 85.0° |
| C37 | C35 | C36 | N6 | 98.1° | 60.0° |
| H51 | C35 | C36 | O6 | 160.6° | 120.0° |
| H51 | C35 | C37 | H52 | 60.2° | 60.0° |
| H51 | C35 | C37 | H53 | 59.8° | 60.0° |
| H51 | C35 | C37 | H54 | 179.8° | 180.0° |
| H51 | C35 | N5 | C19 | 27.3° | 35.0° |
| H51 | C35 | C36 | N6 | 19.2° | 60.0° |
| O6 | C36 | N6 | C38 | 5.9° | 0.0° |
| O6 | C36 | N6 | H64 | 174.1° | 180.0° |
| H52 | C37 | H53 | H54 | 120.0° | 120.0° |
| N6 | C38 | C48 | C39 | 122.5° | 120.0° |
| N6 | C38 | C48 | H55 | 119.0° | 120.0° |
| N6 | C38 | C39 | H55 | 121.9° | 120.0° |
| N6 | C38 | C39 | C40 | 65.8° | 65.0° |
| N6 | C38 | C39 | H56 | 55.6° | 55.0° |
| N6 | C38 | C39 | H57 | 172.7° | 175.0° |
| N6 | C38 | C48 | O9 | 46.1° | 0.1° |
| C38 | N6 | H64 | C36 | 180.0° | 180.0° |
| N6 | C38 | C48 | N8 | 133.2° | 180.0° |
| C48 | C38 | C39 | H55 | 118.9° | 120.1° |
| C48 | C38 | C39 | C40 | 175.0° | 175.1° |
| C48 | C38 | C39 | H56 | 63.6° | 65.0° |
| C48 | C38 | C39 | H57 | 53.6° | 55.0° |
| C38 | C48 | O9 | N8 | 179.3° | 179.9° |
| C48 | C38 | N6 | H64 | 70.6° | 24.9° |
| C38 | C48 | N8 | C49 | 171.5° | 180.0° |
| C38 | C48 | N8 | H65 | 8.5° | 0.1° |
| C48 | C38 | N6 | C36 | 109.4° | 155.0° |
| C38 | C39 | C40 | H56 | 121.4° | 119.9° |
| C38 | C39 | C40 | H57 | 121.4° | 120.0° |
| C38 | C39 | H56 | H57 | 115.4° | 120.0° |
| C38 | C39 | C40 | O7 | 153.0° | 62.4° |
| C38 | C39 | C40 | C47 | 32.0° | 175.0° |
| C38 | C39 | C40 | C41 | 85.9° | 60.4° |
| C39 | C38 | C48 | O9 | 76.3° | 120.0° |
| C39 | C38 | N6 | H64 | 49.7° | 95.0° |
| C39 | C38 | N6 | C36 | 130.3° | 85.0° |
| C39 | C38 | C48 | N8 | 104.3° | 60.1° |
| H55 | C38 | C39 | C40 | 56.1° | 55.0° |
| H55 | C38 | C39 | H56 | 177.5° | 174.9° |
| H55 | C38 | C39 | H57 | 65.3° | 65.1° |
| H55 | C38 | C48 | O9 | 165.1° | 119.9° |
| H55 | C38 | N6 | H64 | 170.9° | 145.0° |
| H55 | C38 | N6 | C36 | 9.1° | 35.0° |
| H55 | C38 | C48 | N8 | 14.3° | 60.0° |
| C40 | C39 | H56 | H57 | 115.4° | 120.1° |
| C39 | C40 | O7 | C47 | 127.1° | 122.6° |
| C39 | C40 | O7 | C41 | 123.7° | 122.7° |
| C39 | C40 | C47 | C41 | 124.3° | 118.6° |
| C39 | C40 | O7 | H58 | 102.9° | 180.0° |
| C39 | C40 | C41 | O8 | 61.9° | 61.4° |
| C39 | C40 | C41 | N7 | 117.6° | 118.6° |
| C39 | C40 | C47 | C42 | 123.5° | 118.6° |
| C39 | C40 | C47 | C46 | 61.4° | 61.4° |
| H56 | C39 | C40 | O7 | 85.6° | 57.5° |
| H56 | C39 | C40 | C47 | 153.4° | 65.1° |
| H56 | C39 | C40 | C41 | 35.5° | 179.7° |
| H57 | C39 | C40 | O7 | 31.6° | 177.6° |
| H57 | C39 | C40 | C47 | 89.4° | 55.0° |
| H57 | C39 | C40 | C41 | 152.7° | 59.6° |
| O7 | C40 | C47 | C41 | 114.6° | 118.8° |
| O7 | C40 | C41 | O8 | 58.2° | 61.2° |
| O7 | C40 | C41 | N7 | 122.3° | 118.7° |
| O7 | C40 | C47 | C42 | 115.4° | 118.8° |
| O7 | C40 | C47 | C46 | 59.7° | 61.2° |
| C47 | C40 | O7 | H58 | 130.0° | 57.4° |
| C47 | C40 | C41 | O8 | 171.3° | 180.0° |
| C47 | C40 | C41 | N7 | 9.2° | 0.0° |
| C40 | C47 | C42 | N7 | 7.6° | 0.0° |
| C40 | C47 | C42 | C46 | 175.8° | 180.0° |
| C40 | C47 | C42 | C43 | 171.2° | 180.0° |
| C40 | C47 | C46 | C45 | 163.8° | 180.0° |
| C40 | C47 | C46 | H63 | 16.2° | 0.1° |
| C41 | C40 | O7 | H58 | 20.8° | 57.3° |
| C40 | C41 | O8 | N7 | 179.4° | 180.0° |
| C40 | C41 | N7 | C42 | 14.3° | 0.0° |
| C40 | C41 | N7 | H59 | 165.7° | 179.9° |
| C41 | C40 | C47 | C42 | 0.8° | 0.0° |
| C41 | C40 | C47 | C46 | 174.3° | 180.0° |
| O8 | C41 | N7 | C42 | 166.2° | 180.0° |
| O8 | C41 | N7 | H59 | 13.8° | 0.0° |
| C41 | N7 | C42 | H59 | 180.0° | 179.9° |
| C41 | N7 | C42 | C47 | 14.1° | 0.0° |
| C41 | N7 | C42 | C43 | 164.6° | 180.0° |
| N7 | C42 | C47 | C43 | 178.8° | 180.0° |
| N7 | C42 | C43 | C44 | 179.2° | 180.0° |
| N7 | C42 | C43 | H60 | 0.8° | 0.0° |
| N7 | C42 | C47 | C46 | 176.6° | 180.0° |
| H59 | N7 | C42 | C47 | 165.9° | 180.0° |
| H59 | N7 | C42 | C43 | 15.4° | 0.1° |
| C47 | C42 | C43 | C44 | 2.2° | 0.0° |
| C47 | C42 | C43 | H60 | 177.8° | 180.0° |
| C42 | C47 | C46 | C45 | 10.7° | 0.0° |
| C42 | C47 | C46 | H63 | 169.3° | 180.0° |
| C42 | C43 | C44 | H60 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 6.2° | 0.0° |
| C42 | C43 | C44 | H61 | 173.8° | 180.0° |
| C43 | C42 | C47 | C46 | 4.6° | 0.0° |
| C43 | C44 | C45 | H61 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 12.9° | 0.0° |
| C43 | C44 | C45 | H62 | 167.1° | 180.0° |
| H60 | C43 | C44 | C45 | 173.8° | 180.0° |
| H60 | C43 | C44 | H61 | 6.2° | 0.0° |
| C44 | C45 | C46 | H62 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 14.9° | 0.0° |
| C44 | C45 | C46 | H63 | 165.1° | 179.9° |
| H61 | C44 | C45 | C46 | 167.1° | 180.0° |
| H61 | C44 | C45 | H62 | 12.9° | 0.0° |
| C45 | C46 | C47 | H63 | 180.0° | 179.9° |
| H62 | C45 | C46 | C47 | 165.1° | 179.9° |
| H62 | C45 | C46 | H63 | 14.9° | 0.0° |
| O9 | C48 | N8 | C49 | 9.2° | 0.1° |
| O9 | C48 | N8 | H65 | 170.8° | 180.0° |
| C49 | N8 | H65 | C48 | 180.0° | 179.9° |
| N8 | C49 | C50 | H66 | 119.9° | 120.0° |
| N8 | C49 | C50 | H67 | 119.9° | 120.0° |
| N8 | C49 | H66 | H67 | 120.4° | 120.0° |
| N8 | C49 | C50 | C51 | 89.0° | 90.0° |
| N8 | C49 | C50 | C55 | 89.8° | 90.3° |
| H65 | N8 | C49 | C50 | 58.9° | 0.1° |
| H65 | N8 | C49 | H66 | 61.0° | 119.9° |
| H65 | N8 | C49 | H67 | 178.8° | 120.0° |
| C50 | C49 | H66 | H67 | 120.3° | 120.0° |
| C49 | C50 | C51 | C55 | 178.8° | 179.7° |
| C49 | C50 | C51 | C52 | 163.3° | 179.9° |
| C49 | C50 | C51 | H68 | 16.7° | 0.0° |
| C49 | C50 | C55 | C54 | 165.2° | 179.8° |
| C49 | C50 | C55 | H72 | 14.8° | 0.0° |
| C50 | C49 | N8 | C48 | 121.1° | 180.0° |
| H66 | C49 | C50 | C51 | 30.9° | 30.0° |
| H66 | C49 | C50 | C55 | 150.3° | 149.7° |
| H66 | C49 | N8 | C48 | 119.0° | 60.0° |
| H67 | C49 | C50 | C51 | 151.1° | 150.0° |
| H67 | C49 | C50 | C55 | 30.1° | 29.7° |
| H67 | C49 | N8 | C48 | 1.2° | 60.0° |
| C50 | C51 | C52 | H68 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 16.6° | 0.1° |
| C50 | C51 | C52 | H69 | 163.4° | 179.9° |
| C51 | C50 | C55 | C54 | 13.6° | 0.5° |
| C51 | C50 | C55 | H72 | 166.4° | 179.7° |
| C55 | C50 | C51 | C52 | 15.5° | 0.2° |
| C55 | C50 | C51 | H68 | 164.5° | 179.8° |
| C50 | C55 | C54 | C53 | 12.8° | 0.4° |
| C50 | C55 | C54 | H72 | 180.0° | 179.8° |
| C50 | C55 | C54 | H71 | 167.2° | 179.7° |
| C51 | C52 | C53 | H69 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 15.6° | 0.1° |
| C51 | C52 | C53 | H70 | 164.3° | 179.9° |
| H68 | C51 | C52 | C53 | 163.4° | 179.9° |
| H68 | C51 | C52 | H69 | 16.6° | 0.1° |
| C52 | C53 | C54 | H70 | 180.0° | 179.9° |
| C52 | C53 | C54 | C55 | 13.7° | 0.1° |
| C52 | C53 | C54 | H71 | 166.3° | 180.0° |
| H69 | C52 | C53 | C54 | 164.3° | 180.0° |
| H69 | C52 | C53 | H70 | 15.7° | 0.1° |
| C53 | C54 | C55 | H71 | 180.0° | 179.9° |
| C53 | C54 | C55 | H72 | 167.2° | 179.8° |
| H70 | C53 | C54 | C55 | 166.3° | 179.8° |
| H70 | C53 | C54 | H71 | 13.8° | 0.1° |
| H71 | C54 | C55 | H72 | 12.8° | 0.1° |
