PRD_000898
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.43Å | 1.38Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O3 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | N3 | sing | 1.46Å | 1.45Å | |
| N2 | C12 | sing | 1.35Å | 1.43Å | |
| O4 | C12 | doub | 1.21Å | 1.22Å | |
| O5 | C13 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C14 | N3 | sing | 1.46Å | 1.48Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C23 | sing | 1.53Å | 1.54Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.50Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.49Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.50Å | Aromatic |
| C18 | H29 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | doub | 1.38Å | 1.50Å | Aromatic |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | doub | 1.38Å | 1.51Å | Aromatic |
| C20 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.50Å | Aromatic |
| C21 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | O6 | sing | 1.43Å | 1.39Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| O6 | H35 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.21Å | |
| N5 | C26 | sing | 1.46Å | 1.48Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.22Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| N6 | C32 | sing | 1.47Å | 1.47Å | |
| N6 | H49 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.50Å | |
| C32 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | O9 | doub | 1.21Å | 1.22Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| N7 | C35 | sing | 1.46Å | 1.47Å | |
| N7 | C44 | sing | 1.46Å | 1.46Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | O10 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.51Å | 1.54Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C37 | H56 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | doub | 1.38Å | 1.49Å | Aromatic |
| C38 | C40 | sing | 1.38Å | 1.50Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.50Å | Aromatic |
| C39 | H57 | sing | 1.08Å | 1.08Å | |
| C40 | C42 | doub | 1.38Å | 1.50Å | Aromatic |
| C40 | H58 | sing | 1.08Å | 1.08Å | |
| C41 | C43 | doub | 1.38Å | 1.49Å | Aromatic |
| C41 | H59 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | sing | 1.38Å | 1.50Å | Aromatic |
| C42 | H60 | sing | 1.08Å | 1.08Å | |
| C43 | H61 | sing | 1.08Å | 1.08Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C45 | O12 | sing | 1.45Å | 1.40Å | |
| O11 | C49 | doub | 1.21Å | 1.23Å | |
| C46 | C47 | sing | 1.55Å | 1.49Å | |
| C46 | C48 | sing | 1.55Å | 1.53Å | |
| C47 | C50 | sing | 1.54Å | 1.51Å | |
| C48 | N8 | sing | 1.47Å | 1.47Å | |
| O12 | C49 | sing | 1.34Å | 1.38Å | |
| C49 | C50 | sing | 1.51Å | 1.51Å | |
| C50 | N8 | sing | 1.47Å | 1.45Å | |
| C45 | H65 | sing | 1.09Å | 1.10Å | |
| C45 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C46 | H68 | sing | 1.09Å | 1.10Å | |
| C46 | H69 | sing | 1.09Å | 1.10Å | |
| C47 | H70 | sing | 1.09Å | 1.10Å | |
| C47 | H71 | sing | 1.09Å | 1.10Å | |
| C48 | H72 | sing | 1.09Å | 1.10Å | |
| C48 | H73 | sing | 1.09Å | 1.10Å | |
| C50 | H74 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| C5 | N3 | sing | 1.35Å | 1.47Å | |
| C13 | N4 | sing | 1.35Å | 1.48Å | |
| C25 | N5 | sing | 1.35Å | 1.47Å | |
| C27 | N6 | sing | 1.35Å | 1.46Å | |
| C33 | N7 | sing | 1.35Å | 1.50Å | |
| C36 | N8 | sing | 1.35Å | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C3 | 120.2° | 120.0° |
| O1 | C1 | N1 | 118.5° | 120.0° |
| C1 | C3 | C2 | 108.3° | 109.5° |
| C1 | C3 | O2 | 110.6° | 109.5° |
| C1 | C3 | H5 | 108.8° | 109.5° |
| C3 | C1 | N1 | 121.3° | 120.0° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | O2 | 109.8° | 109.5° |
| C2 | C3 | H5 | 108.7° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | O2 | H4 | 109.5° | 114.0° |
| O2 | C3 | H5 | 110.6° | 109.5° |
| C4 | N1 | H6 | 121.6° | 120.0° |
| N1 | C4 | C5 | 109.8° | 109.4° |
| N1 | C4 | C6 | 113.6° | 109.5° |
| N1 | C4 | H7 | 107.9° | 109.5° |
| C4 | N1 | C1 | 116.8° | 120.0° |
| H6 | N1 | C1 | 121.6° | 120.1° |
| C5 | C4 | C6 | 111.6° | 109.5° |
| C5 | C4 | H7 | 106.9° | 109.5° |
| C4 | C5 | O3 | 120.5° | 120.0° |
| C4 | C5 | N3 | 118.3° | 120.0° |
| C6 | C4 | H7 | 106.8° | 109.5° |
| C4 | C6 | C7 | 108.9° | 109.5° |
| C4 | C6 | C8 | 111.5° | 109.4° |
| C4 | C6 | H8 | 108.9° | 109.4° |
| O3 | C5 | N3 | 121.2° | 120.0° |
| C7 | C6 | C8 | 109.2° | 109.5° |
| C7 | C6 | H8 | 109.0° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.4° |
| C8 | C6 | H8 | 109.3° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| C9 | N3 | C14 | 120.0° | 120.0° |
| N3 | C9 | H15 | 109.5° | 109.5° |
| N3 | C9 | H16 | 109.5° | 109.5° |
| N3 | C9 | H17 | 109.5° | 109.5° |
| C9 | N3 | C5 | 120.3° | 120.0° |
| N2 | C12 | O4 | 119.5° | 120.0° |
| N2 | C12 | C10 | 120.6° | 120.0° |
| C12 | N2 | H18 | 120.0° | 120.0° |
| C12 | N2 | H19 | 120.0° | 119.9° |
| O4 | C12 | C10 | 119.9° | 120.0° |
| O5 | C13 | C14 | 121.2° | 120.0° |
| O5 | C13 | N4 | 120.6° | 120.0° |
| C11 | C10 | C12 | 109.4° | 109.5° |
| C10 | C11 | C14 | 109.4° | 109.5° |
| C11 | C10 | H20 | 109.5° | 109.5° |
| C11 | C10 | H21 | 109.5° | 109.4° |
| C10 | C11 | H22 | 109.5° | 109.5° |
| C10 | C11 | H23 | 109.5° | 109.5° |
| C12 | C10 | H20 | 109.5° | 109.5° |
| C12 | C10 | H21 | 109.5° | 109.5° |
| C11 | C14 | C13 | 115.6° | 109.5° |
| C11 | C14 | N3 | 109.6° | 109.5° |
| C14 | C11 | H22 | 109.5° | 109.5° |
| C14 | C11 | H23 | 109.5° | 109.5° |
| C11 | C14 | H24 | 107.1° | 109.5° |
| C13 | C14 | N3 | 109.4° | 109.4° |
| C13 | C14 | H24 | 107.0° | 109.5° |
| C14 | C13 | N4 | 118.2° | 120.0° |
| N3 | C14 | H24 | 107.8° | 109.5° |
| C14 | N3 | C5 | 119.7° | 120.0° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | N2 | H19 | 120.0° | 120.1° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.4° |
| C15 | N4 | H25 | 119.8° | 120.0° |
| N4 | C15 | C16 | 107.3° | 109.4° |
| N4 | C15 | C23 | 110.5° | 109.5° |
| N4 | C15 | H26 | 110.1° | 109.4° |
| C15 | N4 | C13 | 120.4° | 120.0° |
| H25 | N4 | C13 | 119.8° | 120.0° |
| C16 | C15 | C23 | 110.4° | 109.5° |
| C16 | C15 | H26 | 109.5° | 109.4° |
| C15 | C16 | C17 | 113.5° | 109.5° |
| C15 | C16 | H27 | 108.5° | 109.5° |
| C15 | C16 | H28 | 108.4° | 109.4° |
| C23 | C15 | H26 | 109.1° | 109.5° |
| C15 | C23 | O6 | 115.4° | 109.5° |
| C15 | C23 | C24 | 119.6° | 109.5° |
| C15 | C23 | H34 | 99.0° | 109.5° |
| C17 | C16 | H27 | 108.4° | 109.5° |
| C17 | C16 | H28 | 108.5° | 109.5° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | C19 | 120.9° | 120.0° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| C18 | C17 | C19 | 119.1° | 120.0° |
| C17 | C18 | C20 | 121.1° | 120.0° |
| C17 | C18 | H29 | 119.4° | 120.0° |
| C17 | C19 | C21 | 120.9° | 120.0° |
| C17 | C19 | H30 | 119.5° | 119.9° |
| C20 | C18 | H29 | 119.5° | 120.0° |
| C18 | C20 | C22 | 119.3° | 120.0° |
| C18 | C20 | H31 | 120.3° | 120.0° |
| C21 | C19 | H30 | 119.6° | 120.0° |
| C19 | C21 | C22 | 119.7° | 120.0° |
| C19 | C21 | H32 | 120.1° | 120.0° |
| C22 | C20 | H31 | 120.3° | 119.9° |
| C20 | C22 | C21 | 119.9° | 120.0° |
| C20 | C22 | H33 | 120.1° | 120.0° |
| C22 | C21 | H32 | 120.2° | 120.0° |
| C21 | C22 | H33 | 120.1° | 120.0° |
| O6 | C23 | C24 | 117.2° | 109.5° |
| O6 | C23 | H34 | 100.0° | 109.5° |
| C23 | O6 | H35 | 109.5° | 114.0° |
| C24 | C23 | H34 | 99.1° | 109.5° |
| C23 | C24 | C25 | 107.7° | 109.5° |
| C23 | C24 | H36 | 109.9° | 109.5° |
| C23 | C24 | H37 | 109.9° | 109.5° |
| C25 | C24 | H36 | 109.9° | 109.5° |
| C25 | C24 | H37 | 109.9° | 109.4° |
| C24 | C25 | O7 | 120.6° | 120.0° |
| C24 | C25 | N5 | 118.5° | 120.0° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| O7 | C25 | N5 | 120.8° | 120.0° |
| C26 | N5 | H38 | 120.0° | 120.0° |
| N5 | C26 | C27 | 108.8° | 109.5° |
| N5 | C26 | C28 | 110.6° | 109.5° |
| N5 | C26 | H39 | 108.2° | 109.5° |
| C26 | N5 | C25 | 120.1° | 120.0° |
| H38 | N5 | C25 | 119.9° | 120.0° |
| C27 | C26 | C28 | 113.8° | 109.5° |
| C27 | C26 | H39 | 107.6° | 109.5° |
| C26 | C27 | O8 | 121.6° | 120.0° |
| C26 | C27 | N6 | 117.3° | 120.0° |
| C28 | C26 | H39 | 107.7° | 109.5° |
| C26 | C28 | C29 | 112.2° | 109.4° |
| C26 | C28 | H40 | 108.8° | 109.5° |
| C26 | C28 | H41 | 108.8° | 109.4° |
| O8 | C27 | N6 | 121.2° | 120.0° |
| C29 | C28 | H40 | 108.8° | 109.5° |
| C29 | C28 | H41 | 108.8° | 109.5° |
| C28 | C29 | C30 | 109.2° | 109.4° |
| C28 | C29 | C31 | 107.4° | 109.5° |
| C28 | C29 | H42 | 110.3° | 109.5° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| C30 | C29 | C31 | 108.7° | 109.5° |
| C30 | C29 | H42 | 110.7° | 109.5° |
| C29 | C30 | H43 | 109.5° | 109.5° |
| C29 | C30 | H44 | 109.5° | 109.5° |
| C29 | C30 | H45 | 109.5° | 109.5° |
| C31 | C29 | H42 | 110.5° | 109.5° |
| C29 | C31 | H46 | 109.5° | 109.4° |
| C29 | C31 | H47 | 109.5° | 109.4° |
| C29 | C31 | H48 | 109.5° | 109.4° |
| H43 | C30 | H44 | 109.4° | 109.5° |
| H43 | C30 | H45 | 109.5° | 109.4° |
| H44 | C30 | H45 | 109.5° | 109.5° |
| H46 | C31 | H47 | 109.5° | 109.5° |
| H46 | C31 | H48 | 109.4° | 109.5° |
| H47 | C31 | H48 | 109.5° | 109.5° |
| C32 | N6 | H49 | 120.4° | 120.0° |
| N6 | C32 | C33 | 110.3° | 109.5° |
| N6 | C32 | C34 | 107.8° | 109.4° |
| N6 | C32 | H50 | 109.9° | 109.5° |
| C32 | N6 | C27 | 119.2° | 120.0° |
| H49 | N6 | C27 | 120.4° | 120.0° |
| C33 | C32 | C34 | 110.4° | 109.5° |
| C33 | C32 | H50 | 109.1° | 109.5° |
| C32 | C33 | O9 | 117.3° | 120.0° |
| C32 | C33 | N7 | 121.9° | 120.0° |
| C34 | C32 | H50 | 109.4° | 109.5° |
| C32 | C34 | H51 | 109.5° | 109.5° |
| C32 | C34 | H52 | 109.5° | 109.5° |
| C32 | C34 | H53 | 109.5° | 109.5° |
| O9 | C33 | N7 | 120.7° | 120.0° |
| H51 | C34 | H52 | 109.5° | 109.5° |
| H51 | C34 | H53 | 109.5° | 109.4° |
| H52 | C34 | H53 | 109.5° | 109.5° |
| C35 | N7 | C44 | 119.1° | 120.0° |
| N7 | C35 | C36 | 115.3° | 109.5° |
| N7 | C35 | C37 | 113.9° | 109.4° |
| N7 | C35 | H54 | 107.6° | 109.5° |
| C35 | N7 | C33 | 120.1° | 120.0° |
| N7 | C44 | H62 | 109.5° | 109.5° |
| N7 | C44 | H63 | 109.5° | 109.5° |
| N7 | C44 | H64 | 109.5° | 109.5° |
| C44 | N7 | C33 | 120.8° | 120.0° |
| C36 | C35 | C37 | 105.8° | 109.5° |
| C36 | C35 | H54 | 106.8° | 109.5° |
| C35 | C36 | O10 | 117.9° | 120.0° |
| C35 | C36 | N8 | 124.2° | 120.0° |
| C37 | C35 | H54 | 106.9° | 109.5° |
| C35 | C37 | C38 | 111.0° | 109.5° |
| C35 | C37 | H55 | 109.1° | 109.5° |
| C35 | C37 | H56 | 109.1° | 109.5° |
| O10 | C36 | N8 | 117.9° | 120.0° |
| C38 | C37 | H55 | 109.1° | 109.5° |
| C38 | C37 | H56 | 109.1° | 109.5° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C37 | C38 | C40 | 119.5° | 120.0° |
| H55 | C37 | H56 | 109.5° | 109.4° |
| C39 | C38 | C40 | 120.5° | 120.0° |
| C38 | C39 | C41 | 120.1° | 120.0° |
| C38 | C39 | H57 | 119.9° | 120.0° |
| C38 | C40 | C42 | 120.0° | 120.0° |
| C38 | C40 | H58 | 120.0° | 120.0° |
| C41 | C39 | H57 | 119.9° | 120.0° |
| C39 | C41 | C43 | 119.2° | 120.0° |
| C39 | C41 | H59 | 120.4° | 120.0° |
| C42 | C40 | H58 | 120.0° | 120.0° |
| C40 | C42 | C43 | 119.0° | 120.0° |
| C40 | C42 | H60 | 120.5° | 120.0° |
| C43 | C41 | H59 | 120.4° | 120.0° |
| C41 | C43 | C42 | 121.1° | 120.0° |
| C41 | C43 | H61 | 119.4° | 120.0° |
| C43 | C42 | H60 | 120.5° | 120.0° |
| C42 | C43 | H61 | 119.4° | 120.0° |
| H62 | C44 | H63 | 109.5° | 109.5° |
| H62 | C44 | H64 | 109.5° | 109.4° |
| H63 | C44 | H64 | 109.5° | 109.5° |
| C45 | O12 | C49 | 121.0° | 117.0° |
| O12 | C45 | H65 | 109.5° | 109.5° |
| O12 | C45 | H66 | 109.5° | 109.5° |
| O12 | C45 | H67 | 109.5° | 109.5° |
| O11 | C49 | O12 | 119.2° | 120.0° |
| O11 | C49 | C50 | 118.9° | 120.0° |
| C47 | C46 | C48 | 105.1° | 101.6° |
| C46 | C47 | C50 | 103.8° | 103.0° |
| C47 | C46 | H68 | 110.5° | 111.0° |
| C47 | C46 | H69 | 110.5° | 111.0° |
| C46 | C47 | H70 | 110.9° | 110.7° |
| C46 | C47 | H71 | 110.8° | 110.7° |
| C46 | C48 | N8 | 107.9° | 104.8° |
| C48 | C46 | H68 | 110.6° | 111.0° |
| C48 | C46 | H69 | 110.5° | 111.0° |
| C46 | C48 | H72 | 109.9° | 110.4° |
| C46 | C48 | H73 | 109.9° | 110.4° |
| C47 | C50 | C49 | 109.9° | 109.9° |
| C47 | C50 | N8 | 106.4° | 107.3° |
| C50 | C47 | H70 | 110.9° | 110.7° |
| C50 | C47 | H71 | 110.9° | 110.7° |
| C47 | C50 | H74 | 108.8° | 109.9° |
| C48 | N8 | C50 | 104.4° | 108.7° |
| N8 | C48 | H72 | 109.9° | 110.4° |
| N8 | C48 | H73 | 109.9° | 110.4° |
| C48 | N8 | C36 | 128.8° | 125.7° |
| O12 | C49 | C50 | 121.3° | 120.0° |
| C49 | C50 | N8 | 113.3° | 109.9° |
| C49 | C50 | H74 | 108.8° | 109.9° |
| N8 | C50 | H74 | 109.6° | 110.0° |
| C50 | N8 | C36 | 126.8° | 125.7° |
| H65 | C45 | H66 | 109.4° | 109.5° |
| H65 | C45 | H67 | 109.5° | 109.4° |
| H66 | C45 | H67 | 109.5° | 109.4° |
| H68 | C46 | H69 | 109.5° | 110.9° |
| H70 | C47 | H71 | 109.5° | 110.7° |
| H72 | C48 | H73 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C3 | N1 | 179.5° | 179.8° |
| O1 | C1 | C3 | C2 | 58.4° | 115.0° |
| O1 | C1 | C3 | O2 | 178.7° | 5.0° |
| O1 | C1 | C3 | H5 | 59.6° | 125.0° |
| O1 | C1 | N1 | C4 | 0.2° | 0.0° |
| O1 | C1 | N1 | H6 | 179.9° | 180.0° |
| C1 | C3 | C2 | O2 | 120.8° | 120.0° |
| C1 | C3 | C2 | H5 | 118.1° | 120.0° |
| C1 | C3 | C2 | H1 | 180.0° | 60.0° |
| C1 | C3 | C2 | H2 | 60.0° | 180.0° |
| C1 | C3 | C2 | H3 | 60.0° | 60.0° |
| C1 | C3 | O2 | H5 | 120.7° | 120.0° |
| C1 | C3 | O2 | H4 | 180.0° | 180.0° |
| C3 | C1 | N1 | C4 | 179.3° | 179.8° |
| C3 | C1 | N1 | H6 | 0.7° | 0.3° |
| C3 | C2 | H1 | H2 | 120.0° | 120.0° |
| C3 | C2 | H1 | H3 | 120.0° | 120.0° |
| C3 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | O2 | H5 | 119.9° | 120.0° |
| C2 | C3 | O2 | H4 | 60.6° | 60.0° |
| C2 | C3 | C1 | N1 | 121.1° | 64.7° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C3 | O2 | 59.2° | 180.0° |
| H1 | C2 | C3 | H5 | 61.9° | 60.0° |
| H2 | C2 | C3 | O2 | 60.8° | 60.0° |
| H2 | C2 | C3 | H5 | 178.1° | 60.0° |
| H3 | C2 | C3 | O2 | 179.2° | 60.0° |
| H3 | C2 | C3 | H5 | 58.1° | 180.0° |
| O2 | C3 | C1 | N1 | 0.8° | 175.3° |
| H4 | O2 | C3 | H5 | 59.3° | 60.0° |
| H5 | C3 | C1 | N1 | 120.9° | 55.3° |
| C4 | N1 | H6 | C1 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 126.8° | 120.0° |
| N1 | C4 | C5 | H7 | 116.7° | 120.0° |
| N1 | C4 | C6 | H7 | 118.8° | 120.0° |
| N1 | C4 | C5 | O3 | 32.5° | 36.2° |
| N1 | C4 | C6 | C7 | 80.5° | 56.7° |
| N1 | C4 | C6 | C8 | 40.0° | 176.6° |
| N1 | C4 | C6 | H8 | 160.7° | 63.4° |
| N1 | C4 | C5 | N3 | 147.8° | 143.7° |
| H6 | N1 | C4 | C5 | 93.0° | 25.0° |
| H6 | N1 | C4 | C6 | 32.7° | 95.0° |
| H6 | N1 | C4 | H7 | 150.8° | 145.0° |
| C5 | C4 | C6 | H7 | 116.5° | 120.0° |
| C4 | C5 | O3 | N3 | 179.7° | 180.0° |
| C5 | C4 | C6 | C7 | 154.7° | 63.3° |
| C5 | C4 | C6 | C8 | 84.7° | 56.7° |
| C5 | C4 | C6 | H8 | 36.0° | 176.6° |
| C4 | C5 | N3 | C9 | 1.0° | 6.8° |
| C4 | C5 | N3 | C14 | 179.9° | 173.2° |
| C5 | C4 | N1 | C1 | 87.0° | 155.0° |
| C6 | C4 | C5 | O3 | 94.4° | 83.8° |
| C4 | C6 | C7 | C8 | 121.9° | 120.0° |
| C4 | C6 | C7 | H8 | 118.7° | 120.0° |
| C4 | C6 | C8 | H8 | 120.4° | 119.9° |
| C4 | C6 | C7 | H9 | 180.0° | 59.9° |
| C4 | C6 | C7 | H10 | 60.0° | 180.0° |
| C4 | C6 | C7 | H11 | 60.0° | 60.0° |
| C4 | C6 | C8 | H12 | 180.0° | 56.2° |
| C4 | C6 | C8 | H13 | 60.0° | 176.2° |
| C4 | C6 | C8 | H14 | 60.0° | 63.9° |
| C6 | C4 | N1 | C1 | 147.3° | 85.0° |
| C6 | C4 | C5 | N3 | 85.4° | 96.3° |
| H7 | C4 | C5 | O3 | 149.2° | 156.2° |
| H7 | C4 | C6 | C7 | 38.2° | 176.7° |
| H7 | C4 | C6 | C8 | 158.8° | 63.4° |
| H7 | C4 | C6 | H8 | 80.5° | 56.6° |
| H7 | C4 | N1 | C1 | 29.2° | 35.0° |
| H7 | C4 | C5 | N3 | 31.1° | 23.7° |
| O3 | C5 | N3 | C9 | 179.3° | 173.3° |
| O3 | C5 | N3 | C14 | 0.2° | 6.7° |
| C7 | C6 | C8 | H8 | 119.2° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.1° |
| C6 | C7 | H9 | H11 | 120.0° | 119.9° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C8 | H12 | 59.6° | 176.2° |
| C7 | C6 | C8 | H13 | 60.4° | 63.8° |
| C7 | C6 | C8 | H14 | 179.6° | 56.1° |
| C8 | C6 | C7 | H9 | 58.1° | 60.1° |
| C8 | C6 | C7 | H10 | 178.1° | 60.0° |
| C8 | C6 | C7 | H11 | 61.9° | 180.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 120.1° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 61.3° | 179.9° |
| H8 | C6 | C7 | H10 | 58.7° | 60.0° |
| H8 | C6 | C7 | H11 | 178.6° | 60.0° |
| H8 | C6 | C8 | H12 | 59.6° | 63.8° |
| H8 | C6 | C8 | H13 | 179.6° | 56.2° |
| H8 | C6 | C8 | H14 | 60.4° | 176.2° |
| H9 | C7 | H10 | H11 | 120.0° | 119.9° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| C9 | N3 | C14 | C11 | 79.4° | 60.0° |
| C9 | N3 | C14 | C13 | 48.3° | 60.0° |
| C9 | N3 | C14 | C5 | 179.1° | 180.0° |
| N3 | C9 | H15 | H16 | 120.0° | 120.0° |
| N3 | C9 | H15 | H17 | 120.0° | 120.0° |
| N3 | C9 | H16 | H17 | 120.0° | 120.0° |
| C9 | N3 | C14 | H24 | 164.3° | 180.0° |
| N2 | C12 | O4 | C10 | 179.6° | 179.9° |
| N2 | C12 | C10 | C11 | 61.6° | 180.0° |
| C12 | N2 | H18 | H19 | 180.0° | 180.0° |
| N2 | C12 | C10 | H20 | 178.5° | 60.0° |
| N2 | C12 | C10 | H21 | 58.5° | 60.1° |
| O4 | C12 | C10 | C11 | 118.1° | 0.1° |
| O4 | C12 | N2 | H18 | 0.0° | 0.0° |
| O4 | C12 | N2 | H19 | 180.0° | 180.0° |
| O4 | C12 | C10 | H20 | 1.9° | 120.0° |
| O4 | C12 | C10 | H21 | 121.9° | 120.0° |
| O5 | C13 | C14 | C11 | 13.0° | 120.0° |
| O5 | C13 | C14 | N4 | 179.0° | 179.9° |
| O5 | C13 | C14 | N3 | 111.3° | 0.0° |
| O5 | C13 | C14 | H24 | 132.2° | 120.0° |
| O5 | C13 | N4 | C15 | 0.7° | 0.1° |
| O5 | C13 | N4 | H25 | 179.4° | 180.0° |
| C11 | C10 | C12 | H20 | 120.0° | 120.1° |
| C11 | C10 | C12 | H21 | 120.0° | 119.9° |
| C10 | C11 | C14 | H22 | 120.0° | 120.0° |
| C10 | C11 | C14 | H23 | 120.0° | 120.0° |
| C10 | C11 | C14 | C13 | 141.5° | 175.0° |
| C10 | C11 | C14 | N3 | 94.3° | 65.1° |
| C11 | C10 | H20 | H21 | 120.0° | 119.9° |
| C10 | C11 | H22 | H23 | 120.0° | 120.0° |
| C10 | C11 | C14 | H24 | 22.4° | 55.0° |
| C12 | C10 | C11 | C14 | 157.3° | 180.0° |
| C10 | C12 | N2 | H18 | 179.6° | 180.0° |
| C10 | C12 | N2 | H19 | 0.4° | 0.0° |
| C12 | C10 | H20 | H21 | 120.0° | 120.0° |
| C12 | C10 | C11 | H22 | 37.4° | 60.0° |
| C12 | C10 | C11 | H23 | 82.7° | 60.0° |
| C11 | C14 | C13 | N3 | 124.3° | 120.0° |
| C11 | C14 | C13 | H24 | 119.2° | 120.0° |
| C11 | C14 | N3 | H24 | 116.3° | 120.0° |
| C14 | C11 | C10 | H20 | 37.3° | 60.0° |
| C14 | C11 | C10 | H21 | 82.7° | 60.0° |
| C14 | C11 | H22 | H23 | 120.0° | 120.0° |
| C11 | C14 | N3 | C5 | 99.7° | 120.0° |
| C11 | C14 | C13 | N4 | 168.0° | 60.1° |
| C13 | C14 | N3 | H24 | 116.0° | 120.0° |
| C13 | C14 | C11 | H22 | 21.5° | 55.0° |
| C13 | C14 | C11 | H23 | 98.5° | 65.0° |
| C14 | C13 | N4 | C15 | 179.7° | 180.0° |
| C14 | C13 | N4 | H25 | 0.3° | 0.1° |
| C13 | C14 | N3 | C5 | 132.5° | 120.0° |
| C14 | N3 | C9 | H15 | 180.0° | 95.3° |
| C14 | N3 | C9 | H16 | 60.0° | 24.7° |
| C14 | N3 | C9 | H17 | 60.0° | 144.7° |
| N3 | C14 | C11 | H22 | 145.7° | 174.9° |
| N3 | C14 | C11 | H23 | 25.7° | 55.0° |
| N3 | C14 | C13 | N4 | 67.8° | 180.0° |
| H15 | C9 | H16 | H17 | 119.9° | 120.0° |
| H15 | C9 | N3 | C5 | 0.9° | 84.7° |
| H16 | C9 | N3 | C5 | 120.9° | 155.3° |
| H17 | C9 | N3 | C5 | 119.1° | 35.2° |
| H20 | C10 | C11 | H22 | 82.7° | 60.0° |
| H20 | C10 | C11 | H23 | 157.3° | 180.0° |
| H21 | C10 | C11 | H22 | 157.3° | 180.0° |
| H21 | C10 | C11 | H23 | 37.3° | 60.0° |
| H22 | C11 | C14 | H24 | 97.6° | 65.0° |
| H23 | C11 | C14 | H24 | 142.4° | 175.0° |
| H24 | C14 | N3 | C5 | 16.5° | 0.0° |
| H24 | C14 | C13 | N4 | 48.8° | 59.9° |
| C15 | N4 | H25 | C13 | 180.0° | 179.9° |
| N4 | C15 | C16 | C23 | 120.5° | 120.0° |
| N4 | C15 | C16 | H26 | 119.4° | 119.9° |
| N4 | C15 | C23 | H26 | 121.1° | 120.0° |
| N4 | C15 | C16 | C17 | 55.6° | 65.0° |
| N4 | C15 | C16 | H27 | 65.0° | 55.0° |
| N4 | C15 | C16 | H28 | 176.2° | 175.0° |
| N4 | C15 | C23 | O6 | 74.7° | 60.0° |
| N4 | C15 | C23 | C24 | 73.8° | 60.0° |
| N4 | C15 | C23 | H34 | 179.7° | 180.0° |
| H25 | N4 | C15 | C16 | 49.4° | 95.1° |
| H25 | N4 | C15 | C23 | 71.0° | 24.9° |
| H25 | N4 | C15 | H26 | 168.5° | 145.0° |
| C16 | C15 | C23 | H26 | 120.4° | 120.0° |
| C15 | C16 | C17 | H27 | 120.6° | 120.0° |
| C15 | C16 | C17 | H28 | 120.6° | 120.0° |
| C15 | C16 | H27 | H28 | 118.1° | 120.0° |
| C15 | C16 | C17 | C18 | 134.4° | 90.0° |
| C15 | C16 | C17 | C19 | 45.8° | 90.3° |
| C16 | C15 | C23 | O6 | 43.8° | 60.0° |
| C16 | C15 | C23 | C24 | 167.7° | 180.0° |
| C16 | C15 | C23 | H34 | 61.8° | 60.0° |
| C16 | C15 | N4 | C13 | 130.6° | 85.0° |
| C23 | C15 | C16 | C17 | 176.1° | 175.0° |
| C23 | C15 | C16 | H27 | 55.5° | 65.0° |
| C23 | C15 | C16 | H28 | 63.3° | 55.0° |
| C15 | C23 | O6 | C24 | 149.3° | 120.0° |
| C15 | C23 | O6 | H34 | 105.0° | 120.0° |
| C15 | C23 | C24 | H34 | 105.8° | 120.0° |
| C15 | C23 | O6 | H35 | 180.0° | 60.0° |
| C15 | C23 | C24 | C25 | 73.2° | 175.0° |
| C15 | C23 | C24 | H36 | 167.1° | 65.0° |
| C15 | C23 | C24 | H37 | 46.5° | 55.0° |
| C23 | C15 | N4 | C13 | 109.0° | 155.0° |
| H26 | C15 | C16 | C17 | 63.8° | 55.0° |
| H26 | C15 | C16 | H27 | 175.6° | 174.9° |
| H26 | C15 | C16 | H28 | 56.8° | 65.0° |
| H26 | C15 | C23 | O6 | 164.2° | 180.0° |
| H26 | C15 | C23 | C24 | 47.3° | 60.0° |
| H26 | C15 | C23 | H34 | 58.6° | 60.0° |
| H26 | C15 | N4 | C13 | 11.5° | 34.9° |
| C17 | C16 | H27 | H28 | 118.2° | 120.0° |
| C16 | C17 | C18 | C19 | 179.8° | 179.7° |
| C16 | C17 | C18 | C20 | 179.3° | 180.0° |
| C16 | C17 | C18 | H29 | 0.7° | 0.0° |
| C16 | C17 | C19 | C21 | 179.4° | 180.0° |
| C16 | C17 | C19 | H30 | 0.6° | 0.0° |
| H27 | C16 | C17 | C18 | 13.8° | 30.0° |
| H27 | C16 | C17 | C19 | 166.4° | 149.7° |
| H28 | C16 | C17 | C18 | 105.0° | 150.0° |
| H28 | C16 | C17 | C19 | 74.7° | 29.7° |
| C17 | C18 | C20 | H29 | 180.0° | 180.0° |
| C18 | C17 | C19 | C21 | 0.4° | 0.3° |
| C18 | C17 | C19 | H30 | 179.6° | 179.7° |
| C17 | C18 | C20 | C22 | 0.6° | 0.0° |
| C17 | C18 | C20 | H31 | 179.3° | 179.9° |
| C19 | C17 | C18 | C20 | 0.5° | 0.3° |
| C19 | C17 | C18 | H29 | 179.5° | 179.7° |
| C17 | C19 | C21 | H30 | 180.0° | 180.0° |
| C17 | C19 | C21 | C22 | 0.5° | 0.0° |
| C17 | C19 | C21 | H32 | 179.5° | 180.0° |
| C18 | C20 | C22 | H31 | 180.0° | 179.9° |
| C18 | C20 | C22 | C21 | 0.7° | 0.3° |
| C18 | C20 | C22 | H33 | 179.3° | 180.0° |
| H29 | C18 | C20 | C22 | 179.4° | 180.0° |
| H29 | C18 | C20 | H31 | 0.7° | 0.1° |
| C19 | C21 | C22 | C20 | 0.6° | 0.3° |
| C19 | C21 | C22 | H32 | 180.0° | 180.0° |
| C19 | C21 | C22 | H33 | 179.4° | 180.0° |
| H30 | C19 | C21 | C22 | 179.5° | 180.0° |
| H30 | C19 | C21 | H32 | 0.5° | 0.0° |
| C20 | C22 | C21 | H33 | 180.0° | 179.7° |
| C20 | C22 | C21 | H32 | 179.4° | 179.7° |
| H31 | C20 | C22 | C21 | 179.3° | 179.8° |
| H31 | C20 | C22 | H33 | 0.7° | 0.1° |
| H32 | C21 | C22 | H33 | 0.6° | 0.0° |
| O6 | C23 | C24 | H34 | 106.2° | 120.0° |
| O6 | C23 | C24 | C25 | 138.8° | 65.0° |
| O6 | C23 | C24 | H36 | 19.1° | 55.0° |
| O6 | C23 | C24 | H37 | 101.5° | 175.0° |
| C24 | C23 | O6 | H35 | 30.7° | 60.0° |
| C23 | C24 | C25 | H36 | 119.7° | 120.0° |
| C23 | C24 | C25 | H37 | 119.7° | 120.0° |
| C23 | C24 | H36 | H37 | 120.8° | 120.0° |
| C23 | C24 | C25 | O7 | 90.3° | 0.1° |
| C23 | C24 | C25 | N5 | 88.5° | 180.0° |
| H34 | C23 | O6 | H35 | 75.0° | 180.0° |
| H34 | C23 | C24 | C25 | 32.6° | 55.0° |
| H34 | C23 | C24 | H36 | 87.1° | 175.0° |
| H34 | C23 | C24 | H37 | 152.3° | 65.0° |
| C25 | C24 | H36 | H37 | 120.8° | 120.0° |
| C24 | C25 | O7 | N5 | 178.8° | 179.9° |
| C24 | C25 | N5 | C26 | 179.3° | 180.0° |
| C24 | C25 | N5 | H38 | 0.8° | 0.0° |
| H36 | C24 | C25 | O7 | 150.0° | 120.0° |
| H36 | C24 | C25 | N5 | 31.2° | 60.0° |
| H37 | C24 | C25 | O7 | 29.4° | 120.0° |
| H37 | C24 | C25 | N5 | 151.8° | 60.0° |
| O7 | C25 | N5 | C26 | 0.5° | 0.1° |
| O7 | C25 | N5 | H38 | 179.6° | 179.9° |
| C26 | N5 | H38 | C25 | 180.0° | 180.0° |
| N5 | C26 | C27 | C28 | 123.7° | 120.0° |
| N5 | C26 | C27 | H39 | 117.0° | 120.0° |
| N5 | C26 | C28 | H39 | 118.1° | 120.0° |
| N5 | C26 | C27 | O8 | 42.8° | 0.1° |
| N5 | C26 | C28 | C29 | 172.3° | 65.0° |
| N5 | C26 | C28 | H40 | 67.3° | 55.0° |
| N5 | C26 | C28 | H41 | 51.9° | 175.0° |
| N5 | C26 | C27 | N6 | 137.4° | 180.0° |
| H38 | N5 | C26 | C27 | 112.8° | 25.0° |
| H38 | N5 | C26 | C28 | 12.9° | 95.0° |
| H38 | N5 | C26 | H39 | 130.6° | 145.0° |
| C27 | C26 | C28 | H39 | 119.2° | 120.0° |
| C26 | C27 | O8 | N6 | 179.8° | 179.9° |
| C27 | C26 | C28 | C29 | 49.6° | 175.0° |
| C27 | C26 | C28 | H40 | 170.0° | 65.0° |
| C27 | C26 | C28 | H41 | 70.9° | 55.0° |
| C26 | C27 | N6 | C32 | 179.5° | 180.0° |
| C26 | C27 | N6 | H49 | 0.5° | 0.1° |
| C27 | C26 | N5 | C25 | 67.2° | 155.0° |
| C28 | C26 | C27 | O8 | 81.0° | 120.0° |
| C26 | C28 | C29 | H40 | 120.4° | 120.0° |
| C26 | C28 | C29 | H41 | 120.4° | 120.0° |
| C26 | C28 | H40 | H41 | 118.7° | 120.0° |
| C26 | C28 | C29 | C30 | 84.0° | 175.0° |
| C26 | C28 | C29 | C31 | 158.3° | 65.0° |
| C26 | C28 | C29 | H42 | 37.8° | 55.0° |
| C28 | C26 | N5 | C25 | 167.1° | 85.0° |
| C28 | C26 | C27 | N6 | 98.8° | 60.1° |
| H39 | C26 | C27 | O8 | 159.8° | 120.0° |
| H39 | C26 | C28 | C29 | 69.6° | 55.0° |
| H39 | C26 | C28 | H40 | 50.8° | 175.0° |
| H39 | C26 | C28 | H41 | 170.0° | 65.0° |
| H39 | C26 | N5 | C25 | 49.4° | 35.0° |
| H39 | C26 | C27 | N6 | 20.4° | 59.9° |
| O8 | C27 | N6 | C32 | 0.3° | 0.1° |
| O8 | C27 | N6 | H49 | 179.7° | 180.0° |
| C29 | C28 | H40 | H41 | 118.8° | 120.0° |
| C28 | C29 | C30 | C31 | 116.9° | 120.0° |
| C28 | C29 | C30 | H42 | 121.6° | 120.0° |
| C28 | C29 | C31 | H42 | 120.3° | 120.0° |
| C28 | C29 | C30 | H43 | 180.0° | 60.0° |
| C28 | C29 | C30 | H44 | 60.0° | 180.0° |
| C28 | C29 | C30 | H45 | 60.0° | 60.0° |
| C28 | C29 | C31 | H46 | 180.0° | 60.0° |
| C28 | C29 | C31 | H47 | 60.0° | 60.1° |
| C28 | C29 | C31 | H48 | 60.0° | 180.0° |
| H40 | C28 | C29 | C30 | 36.4° | 55.0° |
| H40 | C28 | C29 | C31 | 81.3° | 175.0° |
| H40 | C28 | C29 | H42 | 158.2° | 65.0° |
| H41 | C28 | C29 | C30 | 155.6° | 65.0° |
| H41 | C28 | C29 | C31 | 37.9° | 55.0° |
| H41 | C28 | C29 | H42 | 82.6° | 175.0° |
| C30 | C29 | C31 | H42 | 121.7° | 120.0° |
| C29 | C30 | H43 | H44 | 120.0° | 120.0° |
| C29 | C30 | H43 | H45 | 120.0° | 120.0° |
| C29 | C30 | H44 | H45 | 120.0° | 120.0° |
| C30 | C29 | C31 | H46 | 62.0° | 60.0° |
| C30 | C29 | C31 | H47 | 58.0° | 180.0° |
| C30 | C29 | C31 | H48 | 178.0° | 60.0° |
| C31 | C29 | C30 | H43 | 63.2° | 60.0° |
| C31 | C29 | C30 | H44 | 176.8° | 60.0° |
| C31 | C29 | C30 | H45 | 56.8° | 180.0° |
| C29 | C31 | H46 | H47 | 120.0° | 120.0° |
| C29 | C31 | H46 | H48 | 120.0° | 120.0° |
| C29 | C31 | H47 | H48 | 120.0° | 119.9° |
| H42 | C29 | C30 | H43 | 58.4° | 179.9° |
| H42 | C29 | C30 | H44 | 61.6° | 60.0° |
| H42 | C29 | C30 | H45 | 178.4° | 60.0° |
| H42 | C29 | C31 | H46 | 59.7° | 180.0° |
| H42 | C29 | C31 | H47 | 179.7° | 60.0° |
| H42 | C29 | C31 | H48 | 60.3° | 60.0° |
| H43 | C30 | H44 | H45 | 120.0° | 120.0° |
| H46 | C31 | H47 | H48 | 120.0° | 120.1° |
| C32 | N6 | H49 | C27 | 180.0° | 180.0° |
| N6 | C32 | C33 | C34 | 119.0° | 120.0° |
| N6 | C32 | C33 | H50 | 120.8° | 120.0° |
| N6 | C32 | C34 | H50 | 119.4° | 120.0° |
| N6 | C32 | C33 | O9 | 25.2° | 0.0° |
| N6 | C32 | C34 | H51 | 180.0° | 180.0° |
| N6 | C32 | C34 | H52 | 60.0° | 60.0° |
| N6 | C32 | C34 | H53 | 60.0° | 60.1° |
| N6 | C32 | C33 | N7 | 156.4° | 180.0° |
| H49 | N6 | C32 | C33 | 78.6° | 25.0° |
| H49 | N6 | C32 | C34 | 42.0° | 95.0° |
| H49 | N6 | C32 | H50 | 161.1° | 145.0° |
| C33 | C32 | C34 | H50 | 120.1° | 120.0° |
| C32 | C33 | O9 | N7 | 178.5° | 180.0° |
| C33 | C32 | C34 | H51 | 59.5° | 60.0° |
| C33 | C32 | C34 | H52 | 179.5° | 180.0° |
| C33 | C32 | C34 | H53 | 60.5° | 59.9° |
| C32 | C33 | N7 | C35 | 178.6° | 180.0° |
| C32 | C33 | N7 | C44 | 1.2° | 0.0° |
| C33 | C32 | N6 | C27 | 101.4° | 155.0° |
| C34 | C32 | C33 | O9 | 93.8° | 120.0° |
| C32 | C34 | H51 | H52 | 120.0° | 120.0° |
| C32 | C34 | H51 | H53 | 120.0° | 120.0° |
| C32 | C34 | H52 | H53 | 120.0° | 120.0° |
| C34 | C32 | N6 | C27 | 138.0° | 85.0° |
| C34 | C32 | C33 | N7 | 84.7° | 60.0° |
| H50 | C32 | C33 | O9 | 146.0° | 120.0° |
| H50 | C32 | C34 | H51 | 60.6° | 60.0° |
| H50 | C32 | C34 | H52 | 59.4° | 60.0° |
| H50 | C32 | C34 | H53 | 179.4° | 179.9° |
| H50 | C32 | N6 | C27 | 18.9° | 35.0° |
| H50 | C32 | C33 | N7 | 35.6° | 60.0° |
| O9 | C33 | N7 | C35 | 0.2° | 0.1° |
| O9 | C33 | N7 | C44 | 179.6° | 180.0° |
| H51 | C34 | H52 | H53 | 120.0° | 120.0° |
| C35 | N7 | C44 | C33 | 179.8° | 179.9° |
| N7 | C35 | C36 | C37 | 126.8° | 120.0° |
| N7 | C35 | C36 | H54 | 119.5° | 120.0° |
| N7 | C35 | C37 | H54 | 118.7° | 120.0° |
| N7 | C35 | C36 | O10 | 149.8° | 23.2° |
| N7 | C35 | C37 | C38 | 83.6° | 65.7° |
| N7 | C35 | C37 | H55 | 156.1° | 174.3° |
| N7 | C35 | C37 | H56 | 36.6° | 54.4° |
| C35 | N7 | C44 | H62 | 180.0° | 90.1° |
| C35 | N7 | C44 | H63 | 60.0° | 30.0° |
| C35 | N7 | C44 | H64 | 60.0° | 150.0° |
| N7 | C35 | C36 | N8 | 31.0° | 156.9° |
| C44 | N7 | C35 | C36 | 90.5° | 60.0° |
| C44 | N7 | C35 | C37 | 146.8° | 60.1° |
| C44 | N7 | C35 | H54 | 28.5° | 180.0° |
| N7 | C44 | H62 | H63 | 120.0° | 120.1° |
| N7 | C44 | H62 | H64 | 120.0° | 120.0° |
| N7 | C44 | H63 | H64 | 120.0° | 120.0° |
| C36 | C35 | C37 | H54 | 113.6° | 120.0° |
| C35 | C36 | O10 | N8 | 179.2° | 179.9° |
| C36 | C35 | C37 | C38 | 148.6° | 174.3° |
| C36 | C35 | C37 | H55 | 28.4° | 54.3° |
| C36 | C35 | C37 | H56 | 91.1° | 65.7° |
| C35 | C36 | N8 | C48 | 0.8° | 4.9° |
| C35 | C36 | N8 | C50 | 179.7° | 175.2° |
| C36 | C35 | N7 | C33 | 89.3° | 120.0° |
| C37 | C35 | C36 | O10 | 83.3° | 96.8° |
| C35 | C37 | C38 | H55 | 120.2° | 120.0° |
| C35 | C37 | C38 | H56 | 120.2° | 120.0° |
| C35 | C37 | H55 | H56 | 119.3° | 120.0° |
| C35 | C37 | C38 | C39 | 21.3° | 90.0° |
| C35 | C37 | C38 | C40 | 158.7° | 90.3° |
| C37 | C35 | N7 | C33 | 33.3° | 120.0° |
| C37 | C35 | C36 | N8 | 95.8° | 83.2° |
| H54 | C35 | C36 | O10 | 30.4° | 143.2° |
| H54 | C35 | C37 | C38 | 35.0° | 54.3° |
| H54 | C35 | C37 | H55 | 85.2° | 65.7° |
| H54 | C35 | C37 | H56 | 155.3° | 174.3° |
| H54 | C35 | N7 | C33 | 151.6° | 0.0° |
| H54 | C35 | C36 | N8 | 150.5° | 36.9° |
| O10 | C36 | N8 | C48 | 180.0° | 175.1° |
| O10 | C36 | N8 | C50 | 0.5° | 4.8° |
| C38 | C37 | H55 | H56 | 119.3° | 120.0° |
| C37 | C38 | C39 | C40 | 179.9° | 179.7° |
| C37 | C38 | C39 | C41 | 179.8° | 180.0° |
| C37 | C38 | C39 | H57 | 0.3° | 0.0° |
| C37 | C38 | C40 | C42 | 179.7° | 180.0° |
| C37 | C38 | C40 | H58 | 0.3° | 0.0° |
| H55 | C37 | C38 | C39 | 98.9° | 30.0° |
| H55 | C37 | C38 | C40 | 81.0° | 149.7° |
| H56 | C37 | C38 | C39 | 141.5° | 150.0° |
| H56 | C37 | C38 | C40 | 38.5° | 29.7° |
| C38 | C39 | C41 | H57 | 180.0° | 180.0° |
| C39 | C38 | C40 | C42 | 0.3° | 0.3° |
| C39 | C38 | C40 | H58 | 179.7° | 179.7° |
| C38 | C39 | C41 | C43 | 0.1° | 0.0° |
| C38 | C39 | C41 | H59 | 179.9° | 179.9° |
| C40 | C38 | C39 | C41 | 0.2° | 0.3° |
| C40 | C38 | C39 | H57 | 179.8° | 179.7° |
| C38 | C40 | C42 | H58 | 180.0° | 180.0° |
| C38 | C40 | C42 | C43 | 0.1° | 0.1° |
| C38 | C40 | C42 | H60 | 179.9° | 180.0° |
| C39 | C41 | C43 | H59 | 180.0° | 179.9° |
| C39 | C41 | C43 | C42 | 0.3° | 0.3° |
| C39 | C41 | C43 | H61 | 179.6° | 180.0° |
| H57 | C39 | C41 | C43 | 179.9° | 180.0° |
| H57 | C39 | C41 | H59 | 0.1° | 0.1° |
| C40 | C42 | C43 | C41 | 0.2° | 0.2° |
| C40 | C42 | C43 | H60 | 180.0° | 179.9° |
| C40 | C42 | C43 | H61 | 179.7° | 179.9° |
| H58 | C40 | C42 | C43 | 179.9° | 180.0° |
| H58 | C40 | C42 | H60 | 0.1° | 0.0° |
| C41 | C43 | C42 | H61 | 180.0° | 179.7° |
| C41 | C43 | C42 | H60 | 179.8° | 179.7° |
| H59 | C41 | C43 | C42 | 179.7° | 179.8° |
| H59 | C41 | C43 | H61 | 0.3° | 0.1° |
| H60 | C42 | C43 | H61 | 0.3° | 0.0° |
| H62 | C44 | H63 | H64 | 120.0° | 119.9° |
| H62 | C44 | N7 | C33 | 0.2° | 90.0° |
| H63 | C44 | N7 | C33 | 119.8° | 149.9° |
| H64 | C44 | N7 | C33 | 120.2° | 29.9° |
| C45 | O12 | C49 | O11 | 93.9° | 0.0° |
| C45 | O12 | C49 | C50 | 94.7° | 180.0° |
| O12 | C45 | H65 | H66 | 120.0° | 120.1° |
| O12 | C45 | H65 | H67 | 120.0° | 120.0° |
| O12 | C45 | H66 | H67 | 120.0° | 120.0° |
| O11 | C49 | C50 | C47 | 157.7° | 118.6° |
| O11 | C49 | O12 | C50 | 171.4° | 180.0° |
| O11 | C49 | C50 | N8 | 38.9° | 0.7° |
| O11 | C49 | C50 | H74 | 83.3° | 120.4° |
| C47 | C46 | C48 | H68 | 119.3° | 118.1° |
| C47 | C46 | C48 | H69 | 119.3° | 118.0° |
| C46 | C47 | C50 | H70 | 119.1° | 118.4° |
| C46 | C47 | C50 | H71 | 119.1° | 118.4° |
| C47 | C46 | C48 | N8 | 0.5° | 37.0° |
| C46 | C47 | C50 | C49 | 88.4° | 141.6° |
| C46 | C47 | C50 | N8 | 34.6° | 22.2° |
| C47 | C46 | H68 | H69 | 122.0° | 123.9° |
| C46 | C47 | H70 | H71 | 122.6° | 123.2° |
| C47 | C46 | C48 | H72 | 120.3° | 81.8° |
| C47 | C46 | C48 | H73 | 119.3° | 155.9° |
| C46 | C47 | C50 | H74 | 152.6° | 97.4° |
| C48 | C46 | C47 | C50 | 20.6° | 35.5° |
| C46 | C48 | N8 | H72 | 119.8° | 118.8° |
| C46 | C48 | N8 | H73 | 119.7° | 118.8° |
| C46 | C48 | N8 | C50 | 20.8° | 24.2° |
| C48 | C46 | H68 | H69 | 122.0° | 123.9° |
| C48 | C46 | C47 | H70 | 98.5° | 153.9° |
| C48 | C46 | C47 | H71 | 139.7° | 82.9° |
| C46 | C48 | H72 | H73 | 120.7° | 122.3° |
| C46 | C48 | N8 | C36 | 158.8° | 155.9° |
| C47 | C50 | N8 | C48 | 34.2° | 1.1° |
| C47 | C50 | C49 | O12 | 30.9° | 61.5° |
| C47 | C50 | C49 | N8 | 118.9° | 117.8° |
| C47 | C50 | C49 | H74 | 118.9° | 121.0° |
| C47 | C50 | N8 | H74 | 117.4° | 119.4° |
| C50 | C47 | C46 | H68 | 98.7° | 153.5° |
| C50 | C47 | C46 | H69 | 139.9° | 82.6° |
| C50 | C47 | H70 | H71 | 122.7° | 123.2° |
| C47 | C50 | N8 | C36 | 145.4° | 179.0° |
| C48 | N8 | C50 | C49 | 86.6° | 118.3° |
| C48 | N8 | C50 | C36 | 179.6° | 179.9° |
| N8 | C48 | C46 | H68 | 118.8° | 155.1° |
| N8 | C48 | C46 | H69 | 119.8° | 81.0° |
| N8 | C48 | H72 | H73 | 120.7° | 122.3° |
| C48 | N8 | C50 | H74 | 151.6° | 120.5° |
| O12 | C49 | C50 | N8 | 149.7° | 179.3° |
| C49 | O12 | C45 | H65 | 180.0° | 60.0° |
| C49 | O12 | C45 | H66 | 60.0° | 60.0° |
| C49 | O12 | C45 | H67 | 60.0° | 180.0° |
| O12 | C49 | C50 | H74 | 88.1° | 59.5° |
| C49 | C50 | N8 | H74 | 121.7° | 121.1° |
| C49 | C50 | C47 | H70 | 152.5° | 100.0° |
| C49 | C50 | C47 | H71 | 30.6° | 23.2° |
| C49 | C50 | N8 | C36 | 93.8° | 61.6° |
| N8 | C50 | C47 | H70 | 84.5° | 140.6° |
| N8 | C50 | C47 | H71 | 153.7° | 96.2° |
| C50 | N8 | C48 | H72 | 99.0° | 94.7° |
| C50 | N8 | C48 | H73 | 140.5° | 143.0° |
| H65 | C45 | H66 | H67 | 120.0° | 119.9° |
| H68 | C46 | C47 | H70 | 142.1° | 88.1° |
| H68 | C46 | C47 | H71 | 20.3° | 35.2° |
| H68 | C46 | C48 | H72 | 1.0° | 36.3° |
| H68 | C46 | C48 | H73 | 121.4° | 86.0° |
| H69 | C46 | C47 | H70 | 20.8° | 35.8° |
| H69 | C46 | C47 | H71 | 101.0° | 159.1° |
| H69 | C46 | C48 | H72 | 120.4° | 160.1° |
| H69 | C46 | C48 | H73 | 0.0° | 37.8° |
| H70 | C47 | C50 | H74 | 33.5° | 21.0° |
| H71 | C47 | C50 | H74 | 88.3° | 144.2° |
| H72 | C48 | N8 | C36 | 81.4° | 85.2° |
| H73 | C48 | N8 | C36 | 39.1° | 37.1° |
| H74 | C50 | N8 | C36 | 27.9° | 59.5° |
