PRD_002435
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.43Å | |
| C13 | C7 | sing | 1.53Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.45Å | |
| C11 | C9 | sing | 1.53Å | 1.44Å | |
| C3 | C15 | sing | 1.53Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.44Å | |
| C9 | C12 | sing | 1.53Å | 1.44Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | 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 | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| N2 | C16 | sing | 1.47Å | 1.41Å | |
| N2 | H32 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | O2 | doub | 1.21Å | 1.19Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| O4 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C24 | sing | 1.51Å | 1.55Å | |
| C24 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | O3 | sing | 1.43Å | 1.42Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C30 | O3 | sing | 1.43Å | 1.45Å | |
| C28 | C22 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | N3 | sing | 1.46Å | 1.47Å | |
| C22 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| N3 | C29 | sing | 1.47Å | 1.43Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C28 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H55 | sing | 1.09Å | 1.10Å | |
| C29 | H56 | sing | 1.09Å | 1.10Å | |
| C30 | H57 | sing | 1.09Å | 1.10Å | |
| C30 | H58 | sing | 1.09Å | 1.10Å | |
| C30 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | O6 | doub | 1.21Å | 1.24Å | |
| C35 | C33 | sing | 1.51Å | 1.53Å | |
| C37 | C31 | sing | 1.55Å | 1.55Å | |
| C37 | C36 | sing | 1.54Å | 1.49Å | |
| C33 | C32 | sing | 1.53Å | 1.50Å | |
| C33 | C39 | sing | 1.53Å | 1.53Å | |
| C31 | C38 | sing | 1.55Å | 1.55Å | |
| C34 | O5 | sing | 1.43Å | 1.46Å | |
| C36 | C39 | sing | 1.53Å | 1.51Å | |
| C36 | N4 | sing | 1.47Å | 1.45Å | |
| C39 | O5 | sing | 1.43Å | 1.41Å | |
| C38 | N4 | sing | 1.47Å | 1.42Å | |
| C31 | H60 | sing | 1.09Å | 1.10Å | |
| C31 | H61 | sing | 1.09Å | 1.10Å | |
| C32 | H62 | sing | 1.09Å | 1.10Å | |
| C32 | H63 | sing | 1.09Å | 1.10Å | |
| C32 | H64 | sing | 1.09Å | 1.10Å | |
| C33 | H65 | sing | 1.09Å | 1.10Å | |
| C34 | H66 | sing | 1.09Å | 1.10Å | |
| C34 | H67 | sing | 1.09Å | 1.10Å | |
| C34 | H68 | sing | 1.09Å | 1.10Å | |
| C36 | H69 | sing | 1.09Å | 1.10Å | |
| C37 | H70 | sing | 1.09Å | 1.10Å | |
| C37 | H71 | sing | 1.09Å | 1.10Å | |
| C38 | H72 | sing | 1.09Å | 1.10Å | |
| C38 | H73 | sing | 1.09Å | 1.10Å | |
| C39 | H74 | sing | 1.09Å | 1.10Å | |
| N5 | C40 | sing | 1.46Å | 1.43Å | |
| N5 | H75 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C40 | C48 | sing | 1.53Å | 1.53Å | |
| C40 | H76 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.57Å | |
| C41 | H77 | sing | 1.09Å | 1.10Å | |
| C41 | H78 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C47 | sing | 1.38Å | 1.53Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.53Å | Aromatic |
| C43 | H79 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | doub | 1.38Å | 1.36Å | Aromatic |
| C44 | H80 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | sing | 1.38Å | 1.53Å | Aromatic |
| C45 | H81 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | doub | 1.38Å | 1.37Å | Aromatic |
| C46 | H82 | sing | 1.08Å | 1.08Å | |
| C47 | H83 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.51Å | 1.36Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| C48 | H85 | sing | 1.09Å | 1.10Å | |
| C49 | O7 | doub | 1.21Å | 1.35Å | |
| C49 | O8 | sing | 1.34Å | 1.21Å | |
| O8 | H86 | sing | 0.97Å | 0.95Å | |
| C1 | N2 | sing | 1.35Å | 1.44Å | |
| C17 | N3 | sing | 1.35Å | 1.49Å | |
| C25 | N4 | sing | 1.35Å | 1.48Å | |
| C35 | N5 | sing | 1.35Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N1 | C2 | 110.1° | 109.5° |
| C14 | N1 | C5 | 109.4° | 109.5° |
| C14 | N1 | H6 | 109.9° | 109.5° |
| N1 | C14 | H26 | 109.5° | 109.4° |
| N1 | C14 | H27 | 109.5° | 109.5° |
| N1 | C14 | H28 | 109.5° | 109.5° |
| O1 | C1 | C2 | 124.0° | 120.0° |
| O1 | C1 | N2 | 121.8° | 120.0° |
| C1 | C2 | N1 | 110.6° | 109.5° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | H1 | 105.9° | 109.5° |
| C2 | C1 | N2 | 114.2° | 120.0° |
| C2 | N1 | C5 | 106.9° | 109.5° |
| N1 | C2 | C3 | 115.4° | 109.5° |
| N1 | C2 | H1 | 106.8° | 109.5° |
| C2 | N1 | H6 | 110.2° | 109.5° |
| N1 | C5 | C6 | 113.5° | 109.5° |
| C5 | N1 | H6 | 110.3° | 109.5° |
| N1 | C5 | H7 | 108.5° | 109.5° |
| N1 | C5 | H8 | 108.5° | 109.5° |
| C2 | C3 | C15 | 109.6° | 109.5° |
| C2 | C3 | C4 | 114.2° | 109.5° |
| C3 | C2 | H1 | 106.1° | 109.4° |
| C2 | C3 | H2 | 108.2° | 109.5° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.4° |
| C6 | C5 | H8 | 108.5° | 109.4° |
| C5 | C6 | H9 | 108.9° | 109.4° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C13 | C7 | C6 | 113.9° | 109.5° |
| C13 | C7 | C8 | 113.9° | 109.5° |
| C13 | C7 | H11 | 105.6° | 109.5° |
| C7 | C13 | H23 | 109.5° | 109.5° |
| C7 | C13 | H24 | 109.5° | 109.5° |
| C7 | C13 | H25 | 109.5° | 109.5° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C7 | C6 | H9 | 108.9° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C6 | C7 | H11 | 105.5° | 109.4° |
| C11 | C9 | C8 | 116.4° | 109.5° |
| C11 | C9 | C10 | 109.8° | 109.5° |
| C11 | C9 | C12 | 105.7° | 109.4° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| C15 | C3 | C4 | 107.6° | 109.5° |
| C15 | C3 | H2 | 109.3° | 109.5° |
| C3 | C15 | H29 | 109.5° | 109.5° |
| C3 | C15 | H30 | 109.5° | 109.5° |
| C3 | C15 | H31 | 109.5° | 109.5° |
| C4 | C3 | H2 | 107.7° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C7 | C8 | C9 | 124.8° | 109.5° |
| C8 | C7 | H11 | 105.4° | 109.5° |
| C7 | C8 | H12 | 105.5° | 109.5° |
| C7 | C8 | H13 | 105.5° | 109.5° |
| C8 | C9 | C10 | 113.9° | 109.5° |
| C8 | C9 | C12 | 104.3° | 109.5° |
| C9 | C8 | H12 | 105.5° | 109.4° |
| C9 | C8 | H13 | 105.5° | 109.5° |
| C10 | C9 | C12 | 105.6° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.4° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C12 | H20 | 109.5° | 109.5° |
| C9 | C12 | H21 | 109.5° | 109.5° |
| C9 | C12 | H22 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.4° |
| H20 | C12 | H22 | 109.4° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.4° | 109.5° |
| H23 | C13 | H25 | 109.5° | 109.4° |
| H24 | C13 | H25 | 109.5° | 109.4° |
| H26 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H28 | 109.5° | 109.5° |
| H27 | C14 | H28 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.4° | 109.5° |
| H29 | C15 | H31 | 109.5° | 109.5° |
| H30 | C15 | H31 | 109.4° | 109.5° |
| C16 | N2 | H32 | 119.8° | 120.0° |
| N2 | C16 | C17 | 102.7° | 109.5° |
| N2 | C16 | C18 | 112.6° | 109.4° |
| N2 | C16 | H33 | 112.1° | 109.4° |
| C16 | N2 | C1 | 120.5° | 120.0° |
| H32 | N2 | C1 | 119.8° | 120.0° |
| C17 | C16 | C18 | 108.7° | 109.5° |
| C17 | C16 | H33 | 109.9° | 109.5° |
| C16 | C17 | O2 | 118.1° | 120.0° |
| C16 | C17 | N3 | 122.4° | 120.0° |
| C18 | C16 | H33 | 110.5° | 109.5° |
| C16 | C18 | C19 | 110.7° | 109.4° |
| C16 | C18 | C20 | 109.0° | 109.5° |
| C16 | C18 | H34 | 109.7° | 109.5° |
| O2 | C17 | N3 | 119.5° | 120.0° |
| C19 | C18 | C20 | 108.6° | 109.5° |
| C19 | C18 | H34 | 109.4° | 109.5° |
| C18 | C19 | H35 | 109.5° | 109.5° |
| C18 | C19 | H36 | 109.4° | 109.5° |
| C18 | C19 | H37 | 109.5° | 109.5° |
| C20 | C18 | H34 | 109.5° | 109.5° |
| C18 | C20 | H38 | 109.5° | 109.5° |
| C18 | C20 | H39 | 109.5° | 109.5° |
| C18 | C20 | H40 | 109.5° | 109.4° |
| H35 | C19 | H36 | 109.5° | 109.4° |
| H35 | C19 | H37 | 109.4° | 109.5° |
| H36 | C19 | H37 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.4° | 109.5° |
| H38 | C20 | H40 | 109.4° | 109.5° |
| H39 | C20 | H40 | 109.5° | 109.4° |
| O4 | C25 | C24 | 121.4° | 120.0° |
| O4 | C25 | N4 | 119.6° | 120.0° |
| C25 | C24 | C21 | 111.6° | 109.5° |
| C25 | C24 | H44 | 108.9° | 109.4° |
| C25 | C24 | H45 | 108.9° | 109.5° |
| C24 | C25 | N4 | 119.0° | 120.0° |
| C24 | C21 | O3 | 107.9° | 109.5° |
| C24 | C21 | C23 | 113.6° | 109.5° |
| C24 | C21 | H41 | 108.4° | 109.5° |
| C21 | C24 | H44 | 108.9° | 109.4° |
| C21 | C24 | H45 | 108.9° | 109.5° |
| O3 | C21 | C23 | 108.3° | 109.5° |
| C21 | O3 | C30 | 115.9° | 114.0° |
| O3 | C21 | H41 | 110.0° | 109.4° |
| C21 | C23 | C22 | 117.4° | 109.5° |
| C21 | C23 | N3 | 107.5° | 109.5° |
| C23 | C21 | H41 | 108.6° | 109.5° |
| C21 | C23 | H43 | 106.1° | 109.4° |
| O3 | C30 | H57 | 109.5° | 109.4° |
| O3 | C30 | H58 | 109.4° | 109.5° |
| O3 | C30 | H59 | 109.4° | 109.5° |
| C28 | C22 | C23 | 111.7° | 109.5° |
| C28 | C22 | C26 | 112.2° | 109.5° |
| C28 | C22 | H42 | 108.2° | 109.5° |
| C22 | C28 | H51 | 109.5° | 109.5° |
| C22 | C28 | H52 | 109.4° | 109.5° |
| C22 | C28 | H53 | 109.5° | 109.4° |
| C22 | C23 | N3 | 112.4° | 109.5° |
| C23 | C22 | C26 | 108.9° | 109.5° |
| C23 | C22 | H42 | 107.9° | 109.5° |
| C22 | C23 | H43 | 106.1° | 109.5° |
| C23 | N3 | C29 | 124.3° | 120.0° |
| N3 | C23 | H43 | 106.7° | 109.5° |
| C23 | N3 | C17 | 117.4° | 120.1° |
| C22 | C26 | C27 | 116.3° | 109.5° |
| C26 | C22 | H42 | 107.8° | 109.4° |
| C22 | C26 | H46 | 107.7° | 109.4° |
| C22 | C26 | H47 | 107.8° | 109.5° |
| C27 | C26 | H46 | 107.7° | 109.5° |
| C27 | C26 | H47 | 107.7° | 109.5° |
| C26 | C27 | H48 | 109.5° | 109.5° |
| C26 | C27 | H49 | 109.5° | 109.5° |
| C26 | C27 | H50 | 109.5° | 109.5° |
| N3 | C29 | H54 | 109.5° | 109.5° |
| N3 | C29 | H55 | 109.5° | 109.5° |
| N3 | C29 | H56 | 109.5° | 109.5° |
| C29 | N3 | C17 | 118.3° | 119.9° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| H46 | C26 | H47 | 109.5° | 109.5° |
| H48 | C27 | H49 | 109.4° | 109.4° |
| H48 | C27 | H50 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.5° | 109.4° |
| H51 | C28 | H52 | 109.5° | 109.5° |
| H51 | C28 | H53 | 109.4° | 109.5° |
| H52 | C28 | H53 | 109.5° | 109.5° |
| H54 | C29 | H55 | 109.5° | 109.5° |
| H54 | C29 | H56 | 109.5° | 109.4° |
| H55 | C29 | H56 | 109.5° | 109.5° |
| H57 | C30 | H58 | 109.5° | 109.4° |
| H57 | C30 | H59 | 109.5° | 109.5° |
| H58 | C30 | H59 | 109.5° | 109.5° |
| O6 | C35 | C33 | 120.6° | 120.1° |
| O6 | C35 | N5 | 123.0° | 120.0° |
| C35 | C33 | C32 | 107.7° | 109.5° |
| C35 | C33 | C39 | 113.1° | 109.5° |
| C35 | C33 | H65 | 109.2° | 109.5° |
| C33 | C35 | N5 | 116.4° | 120.0° |
| C31 | C37 | C36 | 102.9° | 103.0° |
| C37 | C31 | C38 | 101.1° | 101.6° |
| C37 | C31 | H60 | 111.5° | 111.0° |
| C37 | C31 | H61 | 111.5° | 111.0° |
| C31 | C37 | H70 | 111.1° | 110.7° |
| C31 | C37 | H71 | 111.1° | 110.7° |
| C37 | C36 | C39 | 113.3° | 109.9° |
| C37 | C36 | N4 | 108.0° | 107.3° |
| C37 | C36 | H69 | 108.0° | 110.0° |
| C36 | C37 | H70 | 111.1° | 110.8° |
| C36 | C37 | H71 | 111.1° | 110.7° |
| C32 | C33 | C39 | 107.9° | 109.5° |
| C33 | C32 | H62 | 109.5° | 109.5° |
| C33 | C32 | H63 | 109.5° | 109.5° |
| C33 | C32 | H64 | 109.5° | 109.5° |
| C32 | C33 | H65 | 109.6° | 109.5° |
| C33 | C39 | C36 | 111.9° | 109.5° |
| C33 | C39 | O5 | 108.8° | 109.5° |
| C39 | C33 | H65 | 109.2° | 109.4° |
| C33 | C39 | H74 | 108.3° | 109.4° |
| C31 | C38 | N4 | 104.3° | 104.8° |
| C38 | C31 | H60 | 111.5° | 111.0° |
| C38 | C31 | H61 | 111.6° | 111.0° |
| C31 | C38 | H72 | 110.8° | 110.4° |
| C31 | C38 | H73 | 110.7° | 110.4° |
| C34 | O5 | C39 | 116.8° | 114.0° |
| O5 | C34 | H66 | 109.5° | 109.4° |
| O5 | C34 | H67 | 109.5° | 109.5° |
| O5 | C34 | H68 | 109.4° | 109.5° |
| C39 | C36 | N4 | 111.0° | 109.8° |
| C36 | C39 | O5 | 109.5° | 109.5° |
| C39 | C36 | H69 | 107.8° | 109.9° |
| C36 | C39 | H74 | 108.4° | 109.5° |
| C36 | N4 | C38 | 109.9° | 108.7° |
| N4 | C36 | H69 | 108.6° | 109.9° |
| C36 | N4 | C25 | 125.4° | 125.7° |
| O5 | C39 | H74 | 109.9° | 109.5° |
| N4 | C38 | H72 | 110.7° | 110.4° |
| N4 | C38 | H73 | 110.8° | 110.4° |
| C38 | N4 | C25 | 124.7° | 125.6° |
| H60 | C31 | H61 | 109.4° | 110.9° |
| H62 | C32 | H63 | 109.5° | 109.5° |
| H62 | C32 | H64 | 109.5° | 109.5° |
| H63 | C32 | H64 | 109.5° | 109.4° |
| H66 | C34 | H67 | 109.5° | 109.5° |
| H66 | C34 | H68 | 109.5° | 109.4° |
| H67 | C34 | H68 | 109.4° | 109.5° |
| H70 | C37 | H71 | 109.4° | 110.7° |
| H72 | C38 | H73 | 109.4° | 110.4° |
| C40 | N5 | H75 | 117.6° | 120.0° |
| N5 | C40 | C41 | 109.5° | 109.4° |
| N5 | C40 | C48 | 106.4° | 109.5° |
| N5 | C40 | H76 | 111.7° | 109.5° |
| C40 | N5 | C35 | 124.9° | 120.0° |
| H75 | N5 | C35 | 117.6° | 120.0° |
| C41 | C40 | C48 | 108.3° | 109.5° |
| C41 | C40 | H76 | 110.5° | 109.5° |
| C40 | C41 | C42 | 113.4° | 109.5° |
| C40 | C41 | H77 | 108.5° | 109.5° |
| C40 | C41 | H78 | 108.5° | 109.4° |
| C48 | C40 | H76 | 110.3° | 109.5° |
| C40 | C48 | C49 | 120.6° | 109.5° |
| C40 | C48 | H84 | 106.6° | 109.5° |
| C40 | C48 | H85 | 106.6° | 109.5° |
| C42 | C41 | H77 | 108.5° | 109.5° |
| C42 | C41 | H78 | 108.5° | 109.5° |
| C41 | C42 | C43 | 121.3° | 120.0° |
| C41 | C42 | C47 | 119.8° | 120.0° |
| H77 | C41 | H78 | 109.5° | 109.5° |
| C43 | C42 | C47 | 118.9° | 120.0° |
| C42 | C43 | C44 | 120.4° | 120.0° |
| C42 | C43 | H79 | 119.8° | 120.0° |
| C42 | C47 | C46 | 120.4° | 120.0° |
| C42 | C47 | H83 | 119.8° | 120.0° |
| C44 | C43 | H79 | 119.8° | 120.0° |
| C43 | C44 | C45 | 120.6° | 120.0° |
| C43 | C44 | H80 | 119.7° | 120.0° |
| C45 | C44 | H80 | 119.7° | 120.0° |
| C44 | C45 | C46 | 119.1° | 120.0° |
| C44 | C45 | H81 | 120.5° | 120.0° |
| C46 | C45 | H81 | 120.4° | 120.0° |
| C45 | C46 | C47 | 120.6° | 120.0° |
| C45 | C46 | H82 | 119.7° | 120.1° |
| C47 | C46 | H82 | 119.7° | 120.0° |
| C46 | C47 | H83 | 119.8° | 120.0° |
| C49 | C48 | H84 | 106.6° | 109.5° |
| C49 | C48 | H85 | 106.6° | 109.4° |
| C48 | C49 | O7 | 111.6° | 120.0° |
| C48 | C49 | O8 | 125.6° | 120.0° |
| H84 | C48 | H85 | 109.4° | 109.5° |
| O7 | C49 | O8 | 122.8° | 120.0° |
| C49 | O8 | H86 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N1 | C2 | C1 | 38.7° | 64.0° |
| C14 | N1 | C2 | C5 | 118.7° | 120.0° |
| C14 | N1 | C2 | H6 | 121.4° | 120.0° |
| C14 | N1 | C5 | H6 | 121.0° | 120.0° |
| C14 | N1 | C2 | C3 | 166.4° | 176.0° |
| C14 | N1 | C5 | C6 | 126.0° | 63.6° |
| C14 | N1 | C2 | H1 | 76.0° | 56.1° |
| C14 | N1 | C5 | H7 | 113.4° | 176.4° |
| C14 | N1 | C5 | H8 | 5.4° | 56.4° |
| N1 | C14 | H26 | H27 | 120.0° | 120.0° |
| N1 | C14 | H26 | H28 | 120.0° | 120.0° |
| N1 | C14 | H27 | H28 | 120.0° | 120.0° |
| O1 | C1 | C2 | N2 | 179.1° | 179.6° |
| O1 | C1 | C2 | N1 | 61.3° | 20.9° |
| O1 | C1 | C2 | C3 | 68.4° | 99.1° |
| O1 | C1 | C2 | H1 | 176.7° | 140.9° |
| O1 | C1 | N2 | C16 | 1.1° | 3.7° |
| O1 | C1 | N2 | H32 | 178.9° | 176.2° |
| C1 | C2 | N1 | C3 | 127.6° | 120.0° |
| C1 | C2 | N1 | H1 | 114.8° | 120.1° |
| C1 | C2 | N1 | C5 | 157.4° | 176.0° |
| C1 | C2 | C3 | H1 | 114.8° | 120.0° |
| C1 | C2 | C3 | C15 | 64.9° | 59.9° |
| C1 | C2 | C3 | C4 | 55.9° | 60.1° |
| C1 | C2 | C3 | H2 | 175.9° | 179.9° |
| C1 | C2 | N1 | H6 | 82.7° | 56.0° |
| C2 | C1 | N2 | C16 | 179.8° | 176.0° |
| C2 | C1 | N2 | H32 | 0.2° | 4.2° |
| C2 | N1 | C5 | H6 | 119.8° | 120.0° |
| N1 | C2 | C3 | H1 | 118.0° | 120.0° |
| C2 | N1 | C5 | C6 | 114.8° | 176.5° |
| N1 | C2 | C3 | C15 | 167.9° | 179.9° |
| N1 | C2 | C3 | C4 | 71.3° | 59.9° |
| N1 | C2 | C3 | H2 | 48.7° | 60.1° |
| C2 | N1 | C5 | H7 | 5.8° | 56.5° |
| C2 | N1 | C5 | H8 | 124.6° | 63.6° |
| C2 | N1 | C14 | H26 | 180.0° | 64.6° |
| C2 | N1 | C14 | H27 | 60.0° | 175.4° |
| C2 | N1 | C14 | H28 | 60.0° | 55.3° |
| N1 | C2 | C1 | N2 | 117.7° | 158.8° |
| C5 | N1 | C2 | C3 | 74.9° | 56.1° |
| N1 | C5 | C6 | H7 | 120.6° | 120.0° |
| N1 | C5 | C6 | H8 | 120.6° | 120.0° |
| N1 | C5 | C6 | C7 | 172.7° | 180.0° |
| C5 | N1 | C2 | H1 | 42.7° | 63.9° |
| N1 | C5 | H7 | H8 | 118.2° | 120.0° |
| N1 | C5 | C6 | H9 | 67.0° | 60.0° |
| N1 | C5 | C6 | H10 | 52.4° | 59.9° |
| C5 | N1 | C14 | H26 | 62.8° | 175.4° |
| C5 | N1 | C14 | H27 | 57.2° | 55.4° |
| C5 | N1 | C14 | H28 | 177.2° | 64.6° |
| C2 | C3 | C15 | C4 | 124.8° | 120.0° |
| C2 | C3 | C15 | H2 | 118.5° | 120.0° |
| C2 | C3 | C4 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 60.0° | 179.9° |
| C2 | C3 | C4 | H5 | 60.0° | 60.0° |
| C3 | C2 | N1 | H6 | 45.0° | 64.0° |
| C2 | C3 | C15 | H29 | 180.0° | 59.3° |
| C2 | C3 | C15 | H30 | 60.0° | 179.2° |
| C2 | C3 | C15 | H31 | 60.0° | 60.8° |
| C3 | C2 | C1 | N2 | 112.5° | 81.2° |
| C5 | C6 | C7 | C13 | 59.6° | 64.9° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | C8 | 71.1° | 175.0° |
| C6 | C5 | N1 | H6 | 5.1° | 56.4° |
| C6 | C5 | H7 | H8 | 118.2° | 119.9° |
| C5 | C6 | H9 | H10 | 119.0° | 119.9° |
| C5 | C6 | C7 | H11 | 175.0° | 55.0° |
| C13 | C7 | C6 | C8 | 130.7° | 120.1° |
| C13 | C7 | C6 | H11 | 115.4° | 120.0° |
| C13 | C7 | C8 | H11 | 115.3° | 120.0° |
| C13 | C7 | C8 | C9 | 10.5° | 85.0° |
| C13 | C7 | C6 | H9 | 60.7° | 175.0° |
| C13 | C7 | C6 | H10 | 179.9° | 55.1° |
| C13 | C7 | C8 | H12 | 111.6° | 155.1° |
| C13 | C7 | C8 | H13 | 132.5° | 35.0° |
| C7 | C13 | H23 | H24 | 120.0° | 120.1° |
| C7 | C13 | H23 | H25 | 120.0° | 120.0° |
| C7 | C13 | H24 | H25 | 120.0° | 120.0° |
| C6 | C7 | C8 | H11 | 114.0° | 120.0° |
| C6 | C7 | C8 | C9 | 120.2° | 155.0° |
| C7 | C6 | C5 | H7 | 52.1° | 59.9° |
| C7 | C6 | C5 | H8 | 66.7° | 60.0° |
| C7 | C6 | H9 | H10 | 119.0° | 120.0° |
| C6 | C7 | C8 | H12 | 117.7° | 35.0° |
| C6 | C7 | C8 | H13 | 1.8° | 85.0° |
| C6 | C7 | C13 | H23 | 180.0° | 54.3° |
| C6 | C7 | C13 | H24 | 60.0° | 65.8° |
| C6 | C7 | C13 | H25 | 60.0° | 174.3° |
| C11 | C9 | C8 | C7 | 63.2° | 175.9° |
| C11 | C9 | C8 | C10 | 129.3° | 120.0° |
| C11 | C9 | C8 | C12 | 116.1° | 120.0° |
| C11 | C9 | C10 | C12 | 113.6° | 120.0° |
| C11 | C9 | C8 | H12 | 174.8° | 64.1° |
| C11 | C9 | C8 | H13 | 58.9° | 55.9° |
| C11 | C9 | C10 | H14 | 180.0° | 60.0° |
| C11 | C9 | C10 | H15 | 60.0° | 60.0° |
| C11 | C9 | C10 | H16 | 60.0° | 180.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.1° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C9 | C12 | H20 | 180.0° | 170.5° |
| C11 | C9 | C12 | H21 | 60.0° | 50.6° |
| C11 | C9 | C12 | H22 | 60.0° | 69.4° |
| C15 | C3 | C4 | H2 | 117.8° | 120.0° |
| C15 | C3 | C2 | H1 | 49.8° | 60.1° |
| C15 | C3 | C4 | H3 | 58.0° | 60.0° |
| C15 | C3 | C4 | H4 | 178.0° | 60.1° |
| C15 | C3 | C4 | H5 | 62.0° | 180.0° |
| C3 | C15 | H29 | H30 | 120.0° | 120.0° |
| C3 | C15 | H29 | H31 | 120.0° | 120.0° |
| C3 | C15 | H30 | H31 | 120.0° | 120.0° |
| C4 | C3 | C2 | H1 | 170.6° | 179.9° |
| C3 | C4 | H3 | H4 | 120.0° | 120.1° |
| C3 | C4 | H3 | H5 | 120.0° | 120.1° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | C15 | H29 | 55.2° | 179.3° |
| C4 | C3 | C15 | H30 | 64.8° | 60.8° |
| C4 | C3 | C15 | H31 | 175.3° | 59.2° |
| C7 | C8 | C9 | H12 | 122.1° | 120.0° |
| C7 | C8 | C9 | H13 | 122.1° | 120.0° |
| C7 | C8 | C9 | C10 | 66.2° | 64.1° |
| C7 | C8 | C9 | C12 | 179.2° | 55.9° |
| C8 | C7 | C6 | H9 | 168.6° | 55.0° |
| C8 | C7 | C6 | H10 | 49.2° | 65.0° |
| C7 | C8 | H12 | H13 | 113.1° | 120.0° |
| C8 | C7 | C13 | H23 | 50.5° | 65.7° |
| C8 | C7 | C13 | H24 | 69.5° | 174.2° |
| C8 | C7 | C13 | H25 | 170.5° | 54.2° |
| C8 | C9 | C10 | C12 | 113.9° | 120.0° |
| C9 | C8 | C7 | H11 | 125.8° | 35.1° |
| C9 | C8 | H12 | H13 | 113.1° | 120.0° |
| C8 | C9 | C10 | H14 | 47.4° | 60.0° |
| C8 | C9 | C10 | H15 | 167.4° | 180.0° |
| C8 | C9 | C10 | H16 | 72.6° | 60.0° |
| C8 | C9 | C11 | H17 | 180.0° | 60.0° |
| C8 | C9 | C11 | H18 | 60.0° | 180.0° |
| C8 | C9 | C11 | H19 | 60.0° | 60.0° |
| C8 | C9 | C12 | H20 | 56.7° | 69.5° |
| C8 | C9 | C12 | H21 | 63.3° | 170.5° |
| C8 | C9 | C12 | H22 | 176.7° | 50.5° |
| C10 | C9 | C8 | H12 | 55.9° | 55.9° |
| C10 | C9 | C8 | H13 | 171.8° | 175.9° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H16 | 120.0° | 120.0° |
| C9 | C10 | H15 | H16 | 120.0° | 120.1° |
| C10 | C9 | C11 | H17 | 48.8° | 180.0° |
| C10 | C9 | C11 | H18 | 168.7° | 60.0° |
| C10 | C9 | C11 | H19 | 71.3° | 60.0° |
| C10 | C9 | C12 | H20 | 63.7° | 50.5° |
| C10 | C9 | C12 | H21 | 176.4° | 69.5° |
| C10 | C9 | C12 | H22 | 56.3° | 170.5° |
| C12 | C9 | C8 | H12 | 58.7° | 175.9° |
| C12 | C9 | C8 | H13 | 57.2° | 64.1° |
| C12 | C9 | C10 | H14 | 66.4° | 180.0° |
| C12 | C9 | C10 | H15 | 53.6° | 60.0° |
| C12 | C9 | C10 | H16 | 173.6° | 60.0° |
| C12 | C9 | C11 | H17 | 64.7° | 60.0° |
| C12 | C9 | C11 | H18 | 55.3° | 60.0° |
| C12 | C9 | C11 | H19 | 175.3° | 180.0° |
| C9 | C12 | H20 | H21 | 120.0° | 120.0° |
| C9 | C12 | H20 | H22 | 120.0° | 120.0° |
| C9 | C12 | H21 | H22 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 69.4° | 59.9° |
| H1 | C2 | N1 | H6 | 162.6° | 176.1° |
| H1 | C2 | C1 | N2 | 2.4° | 38.8° |
| H2 | C3 | C4 | H3 | 59.7° | 180.0° |
| H2 | C3 | C4 | H4 | 60.3° | 60.0° |
| H2 | C3 | C4 | H5 | 179.8° | 60.0° |
| H2 | C3 | C15 | H29 | 61.5° | 60.7° |
| H2 | C3 | C15 | H30 | 178.5° | 59.2° |
| H2 | C3 | C15 | H31 | 58.5° | 179.2° |
| H3 | C4 | H4 | H5 | 120.0° | 119.9° |
| H6 | N1 | C5 | H7 | 125.6° | 63.6° |
| H6 | N1 | C5 | H8 | 115.6° | 176.4° |
| H6 | N1 | C14 | H26 | 58.4° | 55.4° |
| H6 | N1 | C14 | H27 | 178.4° | 64.6° |
| H6 | N1 | C14 | H28 | 61.6° | 175.4° |
| H7 | C5 | C6 | H9 | 172.4° | 180.0° |
| H7 | C5 | C6 | H10 | 68.2° | 60.1° |
| H8 | C5 | C6 | H9 | 53.6° | 60.0° |
| H8 | C5 | C6 | H10 | 173.0° | 179.9° |
| H9 | C6 | C7 | H11 | 54.7° | 65.0° |
| H10 | C6 | C7 | H11 | 64.8° | 175.0° |
| H11 | C7 | C8 | H12 | 3.8° | 84.9° |
| H11 | C7 | C8 | H13 | 112.1° | 155.0° |
| H11 | C7 | C13 | H23 | 64.7° | 174.2° |
| H11 | C7 | C13 | H24 | 175.3° | 54.2° |
| H11 | C7 | C13 | H25 | 55.3° | 65.8° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | H18 | H19 | 120.0° | 119.9° |
| H20 | C12 | H21 | H22 | 120.0° | 120.0° |
| H23 | C13 | H24 | H25 | 120.0° | 120.0° |
| H26 | C14 | H27 | H28 | 120.0° | 120.0° |
| H29 | C15 | H30 | H31 | 120.0° | 120.0° |
| C16 | N2 | H32 | C1 | 180.0° | 179.9° |
| N2 | C16 | C17 | C18 | 119.5° | 120.0° |
| N2 | C16 | C17 | H33 | 119.4° | 120.0° |
| N2 | C16 | C18 | H33 | 126.2° | 119.9° |
| N2 | C16 | C17 | O2 | 49.4° | 53.1° |
| N2 | C16 | C18 | C19 | 174.2° | 176.4° |
| N2 | C16 | C18 | C20 | 54.9° | 56.4° |
| N2 | C16 | C18 | H34 | 65.0° | 63.6° |
| N2 | C16 | C17 | N3 | 130.2° | 127.0° |
| H32 | N2 | C16 | C17 | 89.0° | 24.9° |
| H32 | N2 | C16 | C18 | 27.7° | 95.1° |
| H32 | N2 | C16 | H33 | 153.1° | 145.0° |
| C17 | C16 | C18 | H33 | 120.7° | 120.1° |
| C16 | C17 | O2 | N3 | 179.6° | 180.0° |
| C17 | C16 | C18 | C19 | 72.6° | 63.6° |
| C17 | C16 | C18 | C20 | 168.1° | 176.4° |
| C17 | C16 | C18 | H34 | 48.2° | 56.4° |
| C16 | C17 | N3 | C23 | 179.7° | 174.7° |
| C16 | C17 | N3 | C29 | 0.3° | 5.3° |
| C17 | C16 | N2 | C1 | 91.0° | 154.9° |
| C18 | C16 | C17 | O2 | 70.2° | 66.9° |
| C16 | C18 | C19 | C20 | 119.6° | 120.0° |
| C16 | C18 | C19 | H34 | 121.0° | 120.0° |
| C16 | C18 | C20 | H34 | 120.0° | 120.0° |
| C16 | C18 | C19 | H35 | 180.0° | 55.0° |
| C16 | C18 | C19 | H36 | 60.0° | 174.9° |
| C16 | C18 | C19 | H37 | 60.0° | 65.1° |
| C16 | C18 | C20 | H38 | 180.0° | 60.0° |
| C16 | C18 | C20 | H39 | 60.0° | 179.9° |
| C16 | C18 | C20 | H40 | 60.0° | 60.0° |
| C18 | C16 | N2 | C1 | 152.3° | 85.0° |
| C18 | C16 | C17 | N3 | 110.3° | 113.1° |
| H33 | C16 | C17 | O2 | 168.8° | 173.0° |
| H33 | C16 | C18 | C19 | 48.1° | 56.5° |
| H33 | C16 | C18 | C20 | 71.2° | 63.5° |
| H33 | C16 | C18 | H34 | 168.9° | 176.4° |
| H33 | C16 | N2 | C1 | 27.0° | 34.9° |
| H33 | C16 | C17 | N3 | 10.8° | 7.0° |
| O2 | C17 | N3 | C23 | 0.1° | 5.3° |
| O2 | C17 | N3 | C29 | 179.8° | 174.7° |
| C19 | C18 | C20 | H34 | 119.4° | 120.0° |
| C18 | C19 | H35 | H36 | 120.0° | 120.0° |
| C18 | C19 | H35 | H37 | 120.0° | 120.0° |
| C18 | C19 | H36 | H37 | 120.0° | 120.0° |
| C19 | C18 | C20 | H38 | 59.4° | 180.0° |
| C19 | C18 | C20 | H39 | 60.6° | 59.9° |
| C19 | C18 | C20 | H40 | 179.4° | 60.0° |
| C20 | C18 | C19 | H35 | 60.4° | 65.1° |
| C20 | C18 | C19 | H36 | 179.5° | 54.9° |
| C20 | C18 | C19 | H37 | 59.5° | 174.9° |
| C18 | C20 | H38 | H39 | 120.0° | 120.1° |
| C18 | C20 | H38 | H40 | 120.0° | 119.9° |
| C18 | C20 | H39 | H40 | 120.0° | 119.9° |
| H34 | C18 | C19 | H35 | 59.0° | 174.9° |
| H34 | C18 | C19 | H36 | 61.0° | 65.1° |
| H34 | C18 | C19 | H37 | 179.0° | 54.9° |
| H34 | C18 | C20 | H38 | 60.0° | 60.1° |
| H34 | C18 | C20 | H39 | 180.0° | 60.0° |
| H34 | C18 | C20 | H40 | 60.0° | 180.0° |
| H35 | C19 | H36 | H37 | 120.0° | 120.0° |
| H38 | C20 | H39 | H40 | 119.9° | 120.0° |
| O4 | C25 | C24 | N4 | 179.1° | 180.0° |
| O4 | C25 | C24 | C21 | 32.0° | 1.7° |
| O4 | C25 | C24 | H44 | 152.3° | 118.3° |
| O4 | C25 | C24 | H45 | 88.4° | 121.7° |
| O4 | C25 | N4 | C36 | 0.2° | 0.0° |
| O4 | C25 | N4 | C38 | 179.6° | 179.9° |
| C25 | C24 | C21 | H44 | 120.3° | 120.0° |
| C25 | C24 | C21 | H45 | 120.3° | 120.0° |
| C25 | C24 | C21 | O3 | 92.6° | 174.0° |
| C25 | C24 | C21 | C23 | 147.2° | 66.0° |
| C25 | C24 | C21 | H41 | 26.4° | 54.0° |
| C25 | C24 | H44 | H45 | 119.0° | 120.0° |
| C24 | C25 | N4 | C36 | 179.4° | 180.0° |
| C24 | C25 | N4 | C38 | 0.4° | 0.1° |
| C24 | C21 | O3 | C23 | 123.3° | 120.1° |
| C24 | C21 | O3 | H41 | 118.1° | 120.0° |
| C24 | C21 | C23 | H41 | 120.7° | 120.0° |
| C24 | C21 | O3 | C30 | 155.6° | 85.1° |
| C24 | C21 | C23 | C22 | 55.5° | 58.1° |
| C24 | C21 | C23 | N3 | 72.4° | 178.1° |
| C24 | C21 | C23 | H43 | 173.8° | 61.9° |
| C21 | C24 | H44 | H45 | 119.0° | 120.0° |
| C21 | C24 | C25 | N4 | 148.9° | 178.3° |
| O3 | C21 | C23 | H41 | 119.5° | 119.9° |
| O3 | C21 | C23 | C22 | 175.4° | 62.0° |
| O3 | C21 | C23 | N3 | 47.5° | 58.0° |
| O3 | C21 | C23 | H43 | 66.4° | 178.0° |
| O3 | C21 | C24 | H44 | 27.7° | 66.1° |
| O3 | C21 | C24 | H45 | 147.0° | 53.9° |
| C21 | O3 | C30 | H57 | 180.0° | 65.0° |
| C21 | O3 | C30 | H58 | 60.0° | 55.0° |
| C21 | O3 | C30 | H59 | 60.0° | 175.0° |
| C23 | C21 | O3 | C30 | 81.0° | 154.8° |
| C21 | C23 | C22 | C28 | 39.5° | 174.0° |
| C21 | C23 | C22 | N3 | 125.4° | 120.0° |
| C21 | C23 | C22 | H43 | 118.3° | 119.9° |
| C21 | C23 | N3 | H43 | 113.5° | 120.0° |
| C21 | C23 | C22 | C26 | 164.0° | 66.0° |
| C21 | C23 | N3 | C29 | 74.1° | 44.4° |
| C21 | C23 | C22 | H42 | 79.2° | 54.0° |
| C23 | C21 | C24 | H44 | 92.5° | 54.0° |
| C23 | C21 | C24 | H45 | 26.9° | 174.0° |
| C21 | C23 | N3 | C17 | 105.9° | 135.6° |
| C30 | O3 | C21 | H41 | 37.6° | 34.9° |
| O3 | C30 | H57 | H58 | 120.0° | 120.0° |
| O3 | C30 | H57 | H59 | 120.0° | 120.0° |
| O3 | C30 | H58 | H59 | 120.0° | 120.0° |
| C28 | C22 | C23 | C26 | 124.5° | 120.0° |
| C28 | C22 | C23 | H42 | 118.7° | 120.0° |
| C28 | C22 | C23 | N3 | 165.0° | 66.0° |
| C28 | C22 | C26 | H42 | 119.0° | 120.0° |
| C28 | C22 | C26 | C27 | 56.0° | 63.5° |
| C28 | C22 | C23 | H43 | 78.8° | 54.1° |
| C28 | C22 | C26 | H46 | 177.0° | 56.5° |
| C28 | C22 | C26 | H47 | 65.0° | 176.5° |
| C22 | C28 | H51 | H52 | 120.0° | 120.1° |
| C22 | C28 | H51 | H53 | 120.0° | 119.9° |
| C22 | C28 | H52 | H53 | 120.0° | 119.9° |
| C22 | C23 | N3 | H43 | 115.9° | 120.0° |
| C23 | C22 | C26 | H42 | 116.8° | 120.0° |
| C23 | C22 | C26 | C27 | 68.1° | 176.5° |
| C22 | C23 | N3 | C29 | 56.5° | 75.6° |
| C22 | C23 | C21 | H41 | 65.2° | 178.1° |
| C23 | C22 | C26 | H46 | 52.9° | 63.5° |
| C23 | C22 | C26 | H47 | 170.9° | 56.5° |
| C23 | C22 | C28 | H51 | 180.0° | 180.0° |
| C23 | C22 | C28 | H52 | 60.0° | 60.0° |
| C23 | C22 | C28 | H53 | 60.0° | 60.0° |
| C22 | C23 | N3 | C17 | 123.4° | 104.4° |
| N3 | C23 | C22 | C26 | 70.5° | 54.1° |
| C23 | N3 | C29 | C17 | 179.9° | 180.0° |
| N3 | C23 | C21 | H41 | 167.0° | 61.9° |
| N3 | C23 | C22 | H42 | 46.2° | 174.0° |
| C23 | N3 | C29 | H54 | 180.0° | 95.8° |
| C23 | N3 | C29 | H55 | 60.0° | 24.1° |
| C23 | N3 | C29 | H56 | 60.0° | 144.1° |
| C22 | C26 | C27 | H46 | 121.0° | 119.9° |
| C22 | C26 | C27 | H47 | 121.0° | 120.0° |
| C26 | C22 | C23 | H43 | 45.7° | 174.1° |
| C22 | C26 | H46 | H47 | 116.9° | 120.0° |
| C22 | C26 | C27 | H48 | 180.0° | 60.0° |
| C22 | C26 | C27 | H49 | 60.0° | 60.0° |
| C22 | C26 | C27 | H50 | 60.0° | 180.0° |
| C26 | C22 | C28 | H51 | 57.4° | 59.9° |
| C26 | C22 | C28 | H52 | 177.5° | 180.0° |
| C26 | C22 | C28 | H53 | 62.6° | 60.0° |
| C27 | C26 | C22 | H42 | 175.0° | 56.5° |
| C27 | C26 | H46 | H47 | 116.9° | 120.0° |
| C26 | C27 | H48 | H49 | 120.0° | 120.0° |
| C26 | C27 | H48 | H50 | 120.0° | 120.0° |
| C26 | C27 | H49 | H50 | 120.0° | 120.0° |
| C29 | N3 | C23 | H43 | 172.4° | 164.3° |
| N3 | C29 | H54 | H55 | 120.0° | 120.0° |
| N3 | C29 | H54 | H56 | 120.0° | 120.1° |
| N3 | C29 | H55 | H56 | 120.0° | 120.1° |
| H41 | C21 | C23 | H43 | 53.1° | 58.1° |
| H41 | C21 | C24 | H44 | 146.8° | 174.0° |
| H41 | C21 | C24 | H45 | 93.9° | 66.0° |
| H42 | C22 | C23 | H43 | 162.5° | 65.9° |
| H42 | C22 | C26 | H46 | 64.0° | 176.4° |
| H42 | C22 | C26 | H47 | 54.1° | 63.5° |
| H42 | C22 | C28 | H51 | 61.4° | 60.0° |
| H42 | C22 | C28 | H52 | 58.6° | 60.1° |
| H42 | C22 | C28 | H53 | 178.6° | 180.0° |
| H43 | C23 | N3 | C17 | 7.5° | 15.6° |
| H44 | C24 | C25 | N4 | 28.6° | 61.7° |
| H45 | C24 | C25 | N4 | 90.8° | 58.3° |
| H46 | C26 | C27 | H48 | 59.0° | 179.9° |
| H46 | C26 | C27 | H49 | 179.0° | 60.0° |
| H46 | C26 | C27 | H50 | 61.0° | 60.0° |
| H47 | C26 | C27 | H48 | 59.0° | 60.0° |
| H47 | C26 | C27 | H49 | 61.0° | 180.0° |
| H47 | C26 | C27 | H50 | 179.0° | 60.1° |
| H48 | C27 | H49 | H50 | 120.0° | 120.0° |
| H51 | C28 | H52 | H53 | 120.0° | 120.0° |
| H54 | C29 | H55 | H56 | 120.0° | 119.9° |
| H54 | C29 | N3 | C17 | 0.1° | 84.1° |
| H55 | C29 | N3 | C17 | 120.1° | 155.9° |
| H56 | C29 | N3 | C17 | 119.9° | 35.9° |
| H57 | C30 | H58 | H59 | 120.0° | 120.0° |
| O6 | C35 | C33 | N5 | 179.7° | 180.0° |
| O6 | C35 | C33 | C32 | 72.9° | 109.6° |
| O6 | C35 | C33 | C39 | 46.3° | 10.4° |
| O6 | C35 | C33 | H65 | 168.1° | 130.4° |
| O6 | C35 | N5 | C40 | 0.8° | 5.9° |
| O6 | C35 | N5 | H75 | 179.2° | 174.1° |
| C35 | C33 | C32 | C39 | 122.4° | 120.0° |
| C35 | C33 | C32 | H65 | 118.7° | 120.0° |
| C35 | C33 | C39 | H65 | 121.8° | 120.0° |
| C35 | C33 | C39 | C36 | 64.6° | 64.0° |
| C35 | C33 | C39 | O5 | 174.3° | 176.0° |
| C35 | C33 | C32 | H62 | 180.0° | 67.6° |
| C35 | C33 | C32 | H63 | 60.0° | 52.4° |
| C35 | C33 | C32 | H64 | 60.0° | 172.4° |
| C35 | C33 | C39 | H74 | 54.8° | 56.0° |
| C33 | C35 | N5 | C40 | 178.9° | 174.1° |
| C33 | C35 | N5 | H75 | 1.1° | 5.9° |
| C31 | C37 | C36 | H70 | 119.0° | 118.4° |
| C31 | C37 | C36 | H71 | 118.9° | 118.4° |
| C37 | C31 | C38 | H60 | 118.6° | 118.1° |
| C37 | C31 | C38 | H61 | 118.6° | 118.1° |
| C31 | C37 | C36 | C39 | 144.3° | 141.6° |
| C31 | C37 | C36 | N4 | 20.9° | 22.2° |
| C37 | C31 | C38 | N4 | 36.0° | 37.0° |
| C37 | C31 | H60 | H61 | 123.9° | 123.9° |
| C31 | C37 | C36 | H69 | 96.3° | 97.3° |
| C31 | C37 | H70 | H71 | 123.0° | 123.2° |
| C37 | C31 | C38 | H72 | 83.1° | 81.8° |
| C37 | C31 | C38 | H73 | 155.2° | 155.8° |
| C37 | C36 | C39 | C33 | 60.4° | 64.1° |
| C36 | C37 | C31 | C38 | 34.0° | 35.5° |
| C37 | C36 | C39 | N4 | 121.7° | 117.8° |
| C37 | C36 | C39 | H69 | 119.4° | 121.2° |
| C37 | C36 | N4 | H69 | 116.8° | 119.6° |
| C37 | C36 | C39 | O5 | 60.3° | 55.9° |
| C37 | C36 | N4 | C38 | 2.2° | 1.0° |
| C36 | C37 | C31 | H60 | 152.6° | 153.6° |
| C36 | C37 | C31 | H61 | 84.7° | 82.6° |
| C36 | C37 | H70 | H71 | 123.1° | 123.3° |
| C37 | C36 | C39 | H74 | 179.8° | 176.0° |
| C37 | C36 | N4 | C25 | 177.6° | 178.9° |
| C32 | C33 | C39 | H65 | 119.1° | 120.0° |
| C32 | C33 | C39 | C36 | 176.3° | 176.0° |
| C32 | C33 | C39 | O5 | 55.2° | 55.9° |
| C33 | C32 | H62 | H63 | 120.0° | 120.1° |
| C33 | C32 | H62 | H64 | 120.0° | 120.0° |
| C33 | C32 | H63 | H64 | 120.0° | 120.0° |
| C32 | C33 | C39 | H74 | 64.2° | 64.0° |
| C32 | C33 | C35 | N5 | 106.8° | 70.4° |
| C33 | C39 | O5 | C34 | 134.6° | 98.0° |
| C33 | C39 | C36 | O5 | 120.7° | 120.0° |
| C33 | C39 | C36 | H74 | 119.4° | 119.9° |
| C33 | C39 | C36 | N4 | 177.9° | 178.1° |
| C33 | C39 | O5 | H74 | 118.4° | 119.9° |
| C39 | C33 | C32 | H62 | 57.6° | 52.4° |
| C39 | C33 | C32 | H63 | 62.4° | 172.4° |
| C39 | C33 | C32 | H64 | 177.6° | 67.6° |
| C33 | C39 | C36 | H69 | 59.0° | 57.1° |
| C39 | C33 | C35 | N5 | 134.0° | 169.6° |
| C31 | C38 | N4 | C36 | 24.5° | 24.1° |
| C31 | C38 | N4 | H72 | 119.2° | 118.9° |
| C31 | C38 | N4 | H73 | 119.2° | 118.9° |
| C38 | C31 | H60 | H61 | 123.9° | 123.8° |
| C38 | C31 | C37 | H70 | 152.9° | 153.9° |
| C38 | C31 | C37 | H71 | 85.0° | 82.9° |
| C31 | C38 | H72 | H73 | 122.4° | 122.3° |
| C31 | C38 | N4 | C25 | 155.3° | 155.8° |
| C34 | O5 | C39 | C36 | 102.8° | 141.9° |
| O5 | C34 | H66 | H67 | 120.0° | 120.0° |
| O5 | C34 | H66 | H68 | 120.0° | 120.0° |
| O5 | C34 | H67 | H68 | 120.0° | 120.1° |
| C34 | O5 | C39 | H74 | 16.2° | 21.9° |
| C39 | C36 | N4 | H69 | 118.4° | 121.0° |
| C36 | C39 | O5 | H74 | 119.0° | 120.0° |
| C39 | C36 | N4 | C38 | 122.6° | 118.3° |
| C36 | C39 | C33 | H65 | 57.2° | 56.0° |
| C39 | C36 | C37 | H70 | 96.7° | 100.0° |
| C39 | C36 | C37 | H71 | 25.4° | 23.2° |
| C39 | C36 | N4 | C25 | 57.6° | 61.7° |
| N4 | C36 | C39 | O5 | 61.4° | 61.8° |
| C36 | N4 | C38 | C25 | 179.8° | 179.9° |
| N4 | C36 | C37 | H70 | 139.9° | 140.6° |
| N4 | C36 | C37 | H71 | 98.0° | 96.1° |
| C36 | N4 | C38 | H72 | 94.7° | 94.8° |
| C36 | N4 | C38 | H73 | 143.7° | 142.9° |
| N4 | C36 | C39 | H74 | 58.5° | 58.2° |
| O5 | C39 | C33 | H65 | 63.9° | 64.1° |
| C39 | O5 | C34 | H66 | 180.0° | 65.8° |
| C39 | O5 | C34 | H67 | 60.0° | 54.2° |
| C39 | O5 | C34 | H68 | 60.0° | 174.3° |
| O5 | C39 | C36 | H69 | 179.7° | 177.2° |
| N4 | C38 | C31 | H60 | 154.7° | 155.1° |
| N4 | C38 | C31 | H61 | 82.6° | 81.1° |
| C38 | N4 | C36 | H69 | 119.1° | 120.6° |
| N4 | C38 | H72 | H73 | 122.4° | 122.3° |
| H60 | C31 | C37 | H70 | 88.4° | 88.0° |
| H60 | C31 | C37 | H71 | 33.7° | 35.2° |
| H60 | C31 | C38 | H72 | 35.5° | 36.3° |
| H60 | C31 | C38 | H73 | 86.1° | 86.1° |
| H61 | C31 | C37 | H70 | 34.3° | 35.9° |
| H61 | C31 | C37 | H71 | 156.4° | 159.1° |
| H61 | C31 | C38 | H72 | 158.2° | 160.1° |
| H61 | C31 | C38 | H73 | 36.6° | 37.7° |
| H62 | C32 | H63 | H64 | 120.0° | 119.9° |
| H62 | C32 | C33 | H65 | 61.2° | 172.4° |
| H63 | C32 | C33 | H65 | 178.7° | 67.6° |
| H64 | C32 | C33 | H65 | 58.7° | 52.4° |
| H65 | C33 | C39 | H74 | 176.6° | 176.0° |
| H65 | C33 | C35 | N5 | 12.2° | 49.6° |
| H66 | C34 | H67 | H68 | 120.0° | 120.0° |
| H69 | C36 | C37 | H70 | 22.6° | 21.1° |
| H69 | C36 | C37 | H71 | 144.7° | 144.3° |
| H69 | C36 | C39 | H74 | 60.4° | 62.8° |
| H69 | C36 | N4 | C25 | 60.7° | 59.3° |
| H72 | C38 | N4 | C25 | 85.5° | 85.3° |
| H73 | C38 | N4 | C25 | 36.1° | 37.0° |
| C40 | N5 | H75 | C35 | 180.0° | 180.0° |
| N5 | C40 | C41 | C48 | 115.6° | 120.0° |
| N5 | C40 | C41 | H76 | 123.5° | 120.0° |
| N5 | C40 | C48 | H76 | 121.3° | 120.0° |
| N5 | C40 | C41 | C42 | 58.0° | 65.0° |
| N5 | C40 | C41 | H77 | 62.6° | 55.0° |
| N5 | C40 | C41 | H78 | 178.5° | 175.0° |
| N5 | C40 | C48 | C49 | 95.9° | 62.4° |
| N5 | C40 | C48 | H84 | 142.5° | 177.6° |
| N5 | C40 | C48 | H85 | 25.6° | 57.6° |
| H75 | N5 | C40 | C41 | 47.5° | 54.0° |
| H75 | N5 | C40 | C48 | 69.3° | 66.0° |
| H75 | N5 | C40 | H76 | 170.3° | 174.0° |
| C41 | C40 | C48 | H76 | 121.0° | 120.0° |
| C40 | C41 | C42 | H77 | 120.6° | 120.0° |
| C40 | C41 | C42 | H78 | 120.6° | 120.0° |
| C40 | C41 | H77 | H78 | 118.2° | 120.0° |
| C40 | C41 | C42 | C43 | 77.3° | 90.0° |
| C40 | C41 | C42 | C47 | 104.2° | 90.3° |
| C41 | C40 | C48 | C49 | 146.4° | 177.6° |
| C41 | C40 | C48 | H84 | 24.9° | 57.6° |
| C41 | C40 | C48 | H85 | 92.0° | 62.4° |
| C41 | C40 | N5 | C35 | 132.5° | 126.0° |
| C48 | C40 | C41 | C42 | 173.6° | 175.0° |
| C48 | C40 | C41 | H77 | 53.0° | 65.0° |
| C48 | C40 | C41 | H78 | 65.8° | 55.0° |
| C40 | C48 | C49 | H84 | 121.6° | 120.0° |
| C40 | C48 | C49 | H85 | 121.6° | 120.0° |
| C40 | C48 | H84 | H85 | 115.0° | 120.0° |
| C40 | C48 | C49 | O7 | 177.5° | 5.7° |
| C40 | C48 | C49 | O8 | 2.4° | 174.3° |
| C48 | C40 | N5 | C35 | 110.7° | 114.0° |
| H76 | C40 | C41 | C42 | 65.6° | 55.0° |
| H76 | C40 | C41 | H77 | 173.9° | 175.0° |
| H76 | C40 | C41 | H78 | 55.0° | 65.0° |
| H76 | C40 | C48 | C49 | 25.4° | 57.7° |
| H76 | C40 | C48 | H84 | 96.1° | 62.4° |
| H76 | C40 | C48 | H85 | 147.0° | 177.6° |
| H76 | C40 | N5 | C35 | 9.7° | 6.0° |
| C42 | C41 | H77 | H78 | 118.2° | 120.0° |
| C41 | C42 | C43 | C47 | 178.5° | 179.8° |
| C41 | C42 | C43 | C44 | 179.3° | 180.0° |
| C41 | C42 | C43 | H79 | 0.7° | 0.0° |
| C41 | C42 | C47 | C46 | 179.4° | 179.8° |
| C41 | C42 | C47 | H83 | 0.6° | 0.0° |
| H77 | C41 | C42 | C43 | 162.1° | 30.0° |
| H77 | C41 | C42 | C47 | 16.4° | 149.8° |
| H78 | C41 | C42 | C43 | 43.3° | 150.0° |
| H78 | C41 | C42 | C47 | 135.2° | 29.7° |
| C42 | C43 | C44 | H79 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.4° | 0.0° |
| C42 | C43 | C44 | H80 | 179.6° | 180.0° |
| C43 | C42 | C47 | C46 | 0.8° | 0.4° |
| C43 | C42 | C47 | H83 | 179.2° | 179.7° |
| C47 | C42 | C43 | C44 | 0.8° | 0.3° |
| C47 | C42 | C43 | H79 | 179.2° | 179.7° |
| C42 | C47 | C46 | C45 | 0.4° | 0.4° |
| C42 | C47 | C46 | H83 | 180.0° | 179.8° |
| C42 | C47 | C46 | H82 | 179.6° | 179.7° |
| C43 | C44 | C45 | H80 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 0.1° | 0.0° |
| C43 | C44 | C45 | H81 | 180.0° | 180.0° |
| H79 | C43 | C44 | C45 | 179.6° | 180.0° |
| H79 | C43 | C44 | H80 | 0.4° | 0.0° |
| C44 | C45 | C46 | H81 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.0° | 0.2° |
| C44 | C45 | C46 | H82 | 179.9° | 180.0° |
| H80 | C44 | C45 | C46 | 180.0° | 180.0° |
| H80 | C44 | C45 | H81 | 0.0° | 0.0° |
| C45 | C46 | C47 | H82 | 180.0° | 179.8° |
| C45 | C46 | C47 | H83 | 179.6° | 179.7° |
| H81 | C45 | C46 | C47 | 180.0° | 179.8° |
| H81 | C45 | C46 | H82 | 0.0° | 0.0° |
| H82 | C46 | C47 | H83 | 0.4° | 0.1° |
| C49 | C48 | H84 | H85 | 115.0° | 120.0° |
| C48 | C49 | O7 | O8 | 179.9° | 180.0° |
| C48 | C49 | O8 | H86 | 179.9° | 180.0° |
| H84 | C48 | C49 | O7 | 60.9° | 114.3° |
| H84 | C48 | C49 | O8 | 119.2° | 65.7° |
| H85 | C48 | C49 | O7 | 55.9° | 125.7° |
| H85 | C48 | C49 | O8 | 124.0° | 54.4° |
| O7 | C49 | O8 | H86 | 0.0° | 0.0° |
