PRD_001124
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C6 | sing | 1.53Å | 1.52Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.46Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | N2 | sing | 1.48Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| O4 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| O5 | C23 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C23 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | N3 | sing | 1.46Å | 1.51Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| O4 | H30 | sing | 0.97Å | 0.95Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| N4 | C24 | sing | 1.48Å | 1.46Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | O6 | doub | 1.21Å | 1.24Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | C33 | doub | 1.38Å | 1.36Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | C27 | sing | 1.48Å | 1.45Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.43Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C36 | C31 | sing | 1.38Å | 1.36Å | Aromatic |
| C31 | C29 | sing | 1.51Å | 1.49Å | |
| C28 | O8 | doub | 1.21Å | 1.22Å | |
| C29 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C30 | sing | 1.43Å | 1.43Å | |
| N5 | H39 | sing | 0.97Å | 1.00Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.08Å | 1.08Å | |
| C33 | H46 | sing | 1.08Å | 1.08Å | |
| C34 | H47 | sing | 1.08Å | 1.08Å | |
| C35 | H48 | sing | 1.08Å | 1.08Å | |
| C36 | H49 | sing | 1.08Å | 1.08Å | |
| N6 | C37 | sing | 1.48Å | 1.45Å | |
| N6 | H50 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C37 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.22Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | C41 | sing | 1.53Å | 1.52Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C40 | H53 | sing | 1.09Å | 1.10Å | |
| C40 | H54 | sing | 1.09Å | 1.10Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C41 | H56 | sing | 1.09Å | 1.10Å | |
| C41 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | H58 | sing | 1.09Å | 1.10Å | |
| N7 | C42 | sing | 1.46Å | 1.47Å | |
| N7 | C43 | sing | 1.48Å | 1.49Å | |
| C42 | H59 | sing | 1.09Å | 1.10Å | |
| C42 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | H61 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C48 | sing | 1.51Å | 1.52Å | |
| C43 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C44 | H64 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H65 | sing | 1.09Å | 1.10Å | |
| C46 | H66 | sing | 1.09Å | 1.10Å | |
| C46 | H67 | sing | 1.09Å | 1.10Å | |
| C46 | H68 | sing | 1.09Å | 1.10Å | |
| C47 | H69 | sing | 1.09Å | 1.10Å | |
| C47 | H70 | sing | 1.09Å | 1.10Å | |
| C47 | H71 | sing | 1.09Å | 1.10Å | |
| C48 | O10 | doub | 1.21Å | 1.23Å | |
| O11 | C49 | doub | 1.21Å | 1.23Å | |
| C56 | C54 | sing | 1.51Å | 1.50Å | |
| C49 | C50 | sing | 1.51Å | 1.50Å | |
| C55 | C54 | sing | 1.51Å | 1.52Å | |
| C54 | C53 | doub | 1.31Å | 1.33Å | |
| C53 | C51 | sing | 1.51Å | 1.49Å | |
| C50 | C51 | sing | 1.53Å | 1.52Å | |
| C50 | N8 | sing | 1.49Å | 1.45Å | |
| C51 | C52 | sing | 1.53Å | 1.52Å | |
| C50 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C52 | H74 | sing | 1.09Å | 1.10Å | |
| C52 | H75 | sing | 1.09Å | 1.10Å | |
| C52 | H76 | sing | 1.09Å | 1.10Å | |
| C53 | H77 | sing | 1.08Å | 1.08Å | |
| C55 | H78 | sing | 1.09Å | 1.10Å | |
| C55 | H79 | sing | 1.09Å | 1.10Å | |
| C55 | H80 | sing | 1.09Å | 1.10Å | |
| C56 | H81 | sing | 1.09Å | 1.10Å | |
| C56 | H82 | sing | 1.09Å | 1.10Å | |
| C56 | H83 | sing | 1.09Å | 1.10Å | |
| N8 | H84 | sing | 0.97Å | 1.00Å | |
| C1 | N3 | sing | 1.35Å | 1.36Å | |
| N2 | C49 | sing | 1.37Å | 1.34Å | |
| C23 | N4 | sing | 1.36Å | 1.32Å | |
| C25 | N5 | sing | 1.37Å | 1.36Å | |
| C28 | N6 | sing | 1.36Å | 1.34Å | |
| C38 | N7 | sing | 1.37Å | 1.36Å | |
| C48 | N8 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C6 | C8 | 110.6° | 109.4° |
| C10 | C6 | C7 | 107.1° | 109.5° |
| C10 | C6 | N1 | 111.0° | 109.5° |
| C6 | C10 | H12 | 109.5° | 109.5° |
| C6 | C10 | H13 | 109.5° | 109.4° |
| C6 | C10 | H14 | 109.5° | 109.4° |
| O2 | C8 | C6 | 110.2° | 109.5° |
| O2 | C8 | C9 | 106.4° | 109.5° |
| O2 | C8 | H7 | 109.8° | 109.4° |
| C8 | O2 | H11 | 109.5° | 114.0° |
| C8 | C6 | C7 | 110.1° | 109.5° |
| C8 | C6 | N1 | 108.4° | 109.5° |
| C6 | C8 | C9 | 113.8° | 109.5° |
| C6 | C8 | H7 | 108.2° | 109.5° |
| C7 | C6 | N1 | 109.7° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | N1 | C11 | 125.6° | 125.1° |
| C6 | N1 | C5 | 124.1° | 125.1° |
| C9 | C8 | H7 | 108.3° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C13 | C12 | C11 | 118.7° | 119.8° |
| C12 | C13 | C14 | 121.4° | 120.7° |
| C13 | C12 | H15 | 120.7° | 120.1° |
| C12 | C13 | H16 | 119.3° | 119.6° |
| C12 | C11 | N1 | 132.9° | 133.5° |
| C12 | C11 | C16 | 120.0° | 119.3° |
| C11 | C12 | H15 | 120.7° | 120.1° |
| C13 | C14 | C15 | 121.7° | 120.5° |
| C14 | C13 | H16 | 119.3° | 119.7° |
| C13 | C14 | H17 | 119.1° | 119.8° |
| C11 | N1 | C5 | 110.3° | 109.9° |
| N1 | C11 | C16 | 107.0° | 107.2° |
| N1 | C5 | C4 | 109.4° | 110.0° |
| N1 | C5 | H3 | 125.3° | 125.0° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | C4 | 104.8° | 106.0° |
| C14 | C15 | C16 | 118.1° | 119.8° |
| C15 | C14 | H17 | 119.1° | 119.7° |
| C14 | C15 | H18 | 121.0° | 120.1° |
| C5 | C4 | C16 | 108.5° | 107.0° |
| C5 | C4 | C3 | 127.4° | 126.5° |
| C4 | C5 | H3 | 125.3° | 125.1° |
| C15 | C16 | C4 | 135.1° | 134.0° |
| C16 | C15 | H18 | 121.0° | 120.1° |
| C16 | C4 | C3 | 124.1° | 126.5° |
| C4 | C3 | C2 | 111.0° | 109.5° |
| C4 | C3 | O3 | 110.9° | 109.5° |
| C4 | C3 | H2 | 108.0° | 109.4° |
| O1 | C1 | C2 | 117.8° | 120.0° |
| O1 | C1 | N3 | 118.4° | 120.0° |
| C1 | C2 | C3 | 108.2° | 109.6° |
| C1 | C2 | N2 | 109.1° | 108.6° |
| C1 | C2 | H1 | 109.7° | 109.6° |
| C2 | C1 | N3 | 123.9° | 120.0° |
| C3 | C2 | N2 | 110.0° | 109.7° |
| C2 | C3 | O3 | 110.0° | 109.5° |
| C3 | C2 | H1 | 109.2° | 109.6° |
| C2 | C3 | H2 | 107.5° | 109.5° |
| N2 | C2 | H1 | 110.6° | 109.8° |
| C2 | N2 | H20 | 118.7° | 122.4° |
| C2 | N2 | C49 | 122.5° | 115.2° |
| O3 | C3 | H2 | 109.2° | 109.4° |
| C3 | O3 | H19 | 109.5° | 114.0° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H20 | N2 | C49 | 118.7° | 122.4° |
| O4 | C21 | C20 | 106.8° | 109.5° |
| O4 | C21 | H28 | 110.1° | 109.4° |
| O4 | C21 | H29 | 110.1° | 109.5° |
| C21 | O4 | H30 | 109.5° | 114.0° |
| C21 | C20 | C19 | 109.8° | 109.5° |
| C21 | C20 | C22 | 111.0° | 109.5° |
| C21 | C20 | H27 | 107.6° | 109.5° |
| C20 | C21 | H28 | 110.2° | 109.5° |
| C20 | C21 | H29 | 110.1° | 109.4° |
| C19 | C20 | C22 | 112.9° | 109.5° |
| C20 | C19 | C18 | 113.6° | 109.5° |
| C20 | C19 | H25 | 108.4° | 109.5° |
| C20 | C19 | H26 | 108.4° | 109.4° |
| C19 | C20 | H27 | 107.7° | 109.4° |
| C22 | C20 | H27 | 107.5° | 109.5° |
| C20 | C22 | H31 | 109.5° | 109.4° |
| C20 | C22 | H32 | 109.5° | 109.5° |
| C20 | C22 | H33 | 109.5° | 109.5° |
| O5 | C23 | C18 | 122.1° | 120.5° |
| O5 | C23 | N4 | 122.8° | 120.5° |
| C19 | C18 | C23 | 112.3° | 109.5° |
| C19 | C18 | N3 | 107.4° | 109.5° |
| C19 | C18 | H24 | 109.4° | 109.4° |
| C18 | C19 | H25 | 108.4° | 109.5° |
| C18 | C19 | H26 | 108.4° | 109.5° |
| C23 | C18 | N3 | 108.9° | 109.5° |
| C23 | C18 | H24 | 109.3° | 109.5° |
| C18 | C23 | N4 | 115.0° | 119.0° |
| C18 | N3 | C17 | 117.8° | 120.0° |
| N3 | C18 | H24 | 109.6° | 109.4° |
| C18 | N3 | C1 | 123.5° | 120.0° |
| N3 | C17 | H21 | 109.5° | 109.5° |
| N3 | C17 | H22 | 109.5° | 109.4° |
| N3 | C17 | H23 | 109.5° | 109.5° |
| C17 | N3 | C1 | 118.5° | 120.0° |
| H21 | C17 | H22 | 109.4° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.4° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H33 | 109.4° | 109.5° |
| H32 | C22 | H33 | 109.5° | 109.5° |
| C24 | N4 | H34 | 120.3° | 121.8° |
| N4 | C24 | C25 | 113.9° | 108.8° |
| N4 | C24 | C26 | 113.1° | 109.6° |
| N4 | C24 | H35 | 106.8° | 109.6° |
| C24 | N4 | C23 | 119.5° | 116.5° |
| H34 | N4 | C23 | 120.2° | 121.7° |
| C25 | C24 | C26 | 109.9° | 109.6° |
| C25 | C24 | H35 | 106.4° | 109.6° |
| C24 | C25 | O6 | 117.7° | 120.6° |
| C24 | C25 | N5 | 118.1° | 118.7° |
| C26 | C24 | H35 | 106.2° | 109.6° |
| C24 | C26 | H36 | 109.5° | 109.4° |
| C24 | C26 | H37 | 109.5° | 109.4° |
| C24 | C26 | H38 | 109.5° | 109.5° |
| O6 | C25 | N5 | 124.1° | 120.7° |
| H36 | C26 | H37 | 109.5° | 109.4° |
| H36 | C26 | H38 | 109.5° | 109.5° |
| H37 | C26 | H38 | 109.5° | 109.6° |
| C33 | C34 | C35 | 121.8° | 120.0° |
| C34 | C33 | C32 | 118.8° | 120.0° |
| C34 | C33 | H46 | 120.6° | 120.0° |
| C33 | C34 | H47 | 119.1° | 120.0° |
| C34 | C35 | C36 | 119.3° | 120.0° |
| C35 | C34 | H47 | 119.1° | 120.0° |
| C34 | C35 | H48 | 120.4° | 120.0° |
| N5 | C27 | C28 | 107.4° | 108.5° |
| N5 | C27 | C29 | 112.7° | 109.6° |
| C27 | N5 | H39 | 118.9° | 122.4° |
| N5 | C27 | H40 | 109.7° | 109.6° |
| C27 | N5 | C25 | 122.2° | 115.2° |
| C33 | C32 | C31 | 121.2° | 120.0° |
| C33 | C32 | H45 | 119.4° | 120.0° |
| C32 | C33 | H46 | 120.6° | 120.0° |
| C35 | C36 | C31 | 120.1° | 119.9° |
| C36 | C35 | H48 | 120.4° | 120.0° |
| C35 | C36 | H49 | 119.9° | 120.0° |
| C32 | C31 | C36 | 118.6° | 120.0° |
| C32 | C31 | C29 | 119.8° | 120.0° |
| C31 | C32 | H45 | 119.4° | 120.0° |
| C28 | C27 | C29 | 109.7° | 109.6° |
| C27 | C28 | O8 | 121.8° | 120.5° |
| C28 | C27 | H40 | 108.7° | 109.7° |
| C27 | C28 | N6 | 115.4° | 119.0° |
| C27 | C29 | C31 | 112.4° | 109.4° |
| C27 | C29 | O7 | 105.4° | 109.5° |
| C29 | C27 | H40 | 108.5° | 109.8° |
| C27 | C29 | H41 | 107.2° | 109.4° |
| C36 | C31 | C29 | 121.5° | 120.0° |
| C31 | C36 | H49 | 119.9° | 120.0° |
| C31 | C29 | O7 | 115.3° | 109.5° |
| C31 | C29 | H41 | 107.7° | 109.5° |
| O8 | C28 | N6 | 122.6° | 120.5° |
| C29 | O7 | C30 | 112.4° | 114.0° |
| O7 | C29 | H41 | 108.5° | 109.5° |
| O7 | C30 | H42 | 109.5° | 109.5° |
| O7 | C30 | H43 | 109.5° | 109.5° |
| O7 | C30 | H44 | 109.4° | 109.5° |
| H39 | N5 | C25 | 118.9° | 122.5° |
| H42 | C30 | H43 | 109.4° | 109.4° |
| H42 | C30 | H44 | 109.5° | 109.5° |
| H43 | C30 | H44 | 109.5° | 109.4° |
| C37 | N6 | H50 | 118.7° | 121.8° |
| N6 | C37 | C38 | 107.9° | 108.9° |
| N6 | C37 | C39 | 108.2° | 109.6° |
| N6 | C37 | H51 | 110.4° | 109.5° |
| C37 | N6 | C28 | 122.6° | 116.4° |
| H50 | N6 | C28 | 118.7° | 121.8° |
| C38 | C37 | C39 | 111.6° | 109.6° |
| C38 | C37 | H51 | 109.3° | 109.6° |
| C37 | C38 | O9 | 117.4° | 120.7° |
| C37 | C38 | N7 | 124.3° | 118.7° |
| C39 | C37 | H51 | 109.4° | 109.7° |
| C37 | C39 | C40 | 113.5° | 109.5° |
| C37 | C39 | C41 | 110.2° | 109.5° |
| C37 | C39 | H52 | 106.9° | 109.5° |
| O9 | C38 | N7 | 118.2° | 120.6° |
| C40 | C39 | C41 | 111.9° | 109.4° |
| C40 | C39 | H52 | 107.0° | 109.5° |
| C39 | C40 | H53 | 109.5° | 109.4° |
| C39 | C40 | H54 | 109.5° | 109.5° |
| C39 | C40 | H55 | 109.5° | 109.5° |
| C41 | C39 | H52 | 107.0° | 109.5° |
| C39 | C41 | H56 | 109.5° | 109.5° |
| C39 | C41 | H57 | 109.5° | 109.5° |
| C39 | C41 | H58 | 109.5° | 109.5° |
| H53 | C40 | H54 | 109.5° | 109.5° |
| H53 | C40 | H55 | 109.5° | 109.4° |
| H54 | C40 | H55 | 109.4° | 109.5° |
| H56 | C41 | H57 | 109.5° | 109.4° |
| H56 | C41 | H58 | 109.5° | 109.5° |
| H57 | C41 | H58 | 109.4° | 109.4° |
| C42 | N7 | C43 | 116.7° | 122.4° |
| N7 | C42 | H59 | 109.5° | 109.5° |
| N7 | C42 | H60 | 109.5° | 109.4° |
| N7 | C42 | H61 | 109.5° | 109.4° |
| C42 | N7 | C38 | 117.7° | 122.4° |
| N7 | C43 | C44 | 113.7° | 109.6° |
| N7 | C43 | C48 | 108.0° | 108.6° |
| N7 | C43 | H62 | 109.2° | 109.6° |
| C43 | N7 | C38 | 125.6° | 115.1° |
| H59 | C42 | H60 | 109.5° | 109.5° |
| H59 | C42 | H61 | 109.4° | 109.5° |
| H60 | C42 | H61 | 109.5° | 109.4° |
| C44 | C43 | C48 | 108.3° | 109.6° |
| C44 | C43 | H62 | 108.7° | 109.6° |
| C43 | C44 | C45 | 115.4° | 109.5° |
| C43 | C44 | H63 | 108.0° | 109.5° |
| C43 | C44 | H64 | 108.0° | 109.5° |
| C48 | C43 | H62 | 108.8° | 109.8° |
| C43 | C48 | O10 | 122.9° | 120.5° |
| C43 | C48 | N8 | 116.1° | 119.0° |
| C45 | C44 | H63 | 108.0° | 109.5° |
| C45 | C44 | H64 | 108.0° | 109.4° |
| C44 | C45 | C46 | 106.9° | 109.5° |
| C44 | C45 | C47 | 111.9° | 109.5° |
| C44 | C45 | H65 | 109.4° | 109.4° |
| H63 | C44 | H64 | 109.5° | 109.4° |
| C46 | C45 | C47 | 110.1° | 109.5° |
| C46 | C45 | H65 | 109.1° | 109.4° |
| C45 | C46 | H66 | 109.5° | 109.4° |
| C45 | C46 | H67 | 109.4° | 109.5° |
| C45 | C46 | H68 | 109.4° | 109.5° |
| C47 | C45 | H65 | 109.3° | 109.5° |
| C45 | C47 | H69 | 109.5° | 109.5° |
| C45 | C47 | H70 | 109.5° | 109.5° |
| C45 | C47 | H71 | 109.4° | 109.5° |
| H66 | C46 | H67 | 109.5° | 109.5° |
| H66 | C46 | H68 | 109.5° | 109.4° |
| H67 | C46 | H68 | 109.5° | 109.5° |
| H69 | C47 | H70 | 109.4° | 109.5° |
| H69 | C47 | H71 | 109.5° | 109.5° |
| H70 | C47 | H71 | 109.5° | 109.5° |
| O10 | C48 | N8 | 121.0° | 120.5° |
| O11 | C49 | C50 | 123.3° | 120.7° |
| O11 | C49 | N2 | 121.0° | 120.6° |
| C56 | C54 | C55 | 114.7° | 120.0° |
| C56 | C54 | C53 | 124.9° | 120.0° |
| C54 | C56 | H81 | 109.5° | 109.5° |
| C54 | C56 | H82 | 109.5° | 109.4° |
| C54 | C56 | H83 | 109.4° | 109.5° |
| C49 | C50 | C51 | 110.9° | 109.6° |
| C49 | C50 | N8 | 106.1° | 108.5° |
| C49 | C50 | H72 | 108.4° | 109.6° |
| C50 | C49 | N2 | 115.7° | 118.7° |
| C55 | C54 | C53 | 120.4° | 120.0° |
| C54 | C55 | H78 | 109.5° | 109.5° |
| C54 | C55 | H79 | 109.5° | 109.5° |
| C54 | C55 | H80 | 109.5° | 109.5° |
| C54 | C53 | C51 | 127.9° | 120.0° |
| C54 | C53 | H77 | 116.0° | 120.0° |
| C53 | C51 | C50 | 108.7° | 109.5° |
| C53 | C51 | C52 | 109.2° | 109.5° |
| C53 | C51 | H73 | 109.0° | 109.4° |
| C51 | C53 | H77 | 116.0° | 120.0° |
| C51 | C50 | N8 | 114.0° | 109.1° |
| C50 | C51 | C52 | 112.5° | 109.5° |
| C51 | C50 | H72 | 108.2° | 109.6° |
| C50 | C51 | H73 | 108.6° | 109.5° |
| N8 | C50 | H72 | 109.1° | 110.5° |
| C50 | N8 | H84 | 118.2° | 121.2° |
| C50 | N8 | C48 | 123.6° | 117.1° |
| C52 | C51 | H73 | 108.7° | 109.5° |
| C51 | C52 | H74 | 109.5° | 109.5° |
| C51 | C52 | H75 | 109.5° | 109.5° |
| C51 | C52 | H76 | 109.4° | 109.5° |
| H74 | C52 | H75 | 109.5° | 109.5° |
| H74 | C52 | H76 | 109.5° | 109.5° |
| H75 | C52 | H76 | 109.5° | 109.5° |
| H78 | C55 | H79 | 109.5° | 109.5° |
| H78 | C55 | H80 | 109.5° | 109.4° |
| H79 | C55 | H80 | 109.4° | 109.4° |
| H81 | C56 | H82 | 109.5° | 109.5° |
| H81 | C56 | H83 | 109.5° | 109.5° |
| H82 | C56 | H83 | 109.5° | 109.5° |
| H84 | N8 | C48 | 118.2° | 121.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C6 | C8 | O2 | 52.6° | 180.0° |
| C10 | C6 | C8 | C7 | 118.2° | 120.0° |
| C10 | C6 | C8 | N1 | 121.9° | 120.0° |
| C10 | C6 | C7 | N1 | 120.5° | 120.0° |
| C10 | C6 | C8 | C9 | 172.1° | 60.0° |
| C10 | C6 | N1 | C11 | 57.1° | 60.0° |
| C10 | C6 | N1 | C5 | 125.6° | 120.3° |
| C10 | C6 | C7 | H4 | 180.0° | 60.0° |
| C10 | C6 | C7 | H5 | 60.0° | 60.0° |
| C10 | C6 | C7 | H6 | 60.0° | 180.0° |
| C10 | C6 | C8 | H7 | 67.5° | 60.0° |
| C6 | C10 | H12 | H13 | 120.0° | 120.0° |
| C6 | C10 | H12 | H14 | 120.0° | 120.0° |
| C6 | C10 | H13 | H14 | 120.0° | 119.9° |
| O2 | C8 | C6 | C9 | 119.5° | 120.0° |
| O2 | C8 | C6 | H7 | 120.1° | 120.0° |
| O2 | C8 | C6 | C7 | 65.6° | 60.0° |
| O2 | C8 | C6 | N1 | 174.4° | 60.0° |
| O2 | C8 | C9 | H7 | 118.0° | 120.0° |
| O2 | C8 | C9 | H8 | 180.0° | 60.0° |
| O2 | C8 | C9 | H9 | 60.0° | 60.0° |
| O2 | C8 | C9 | H10 | 60.0° | 180.0° |
| C8 | C6 | C7 | N1 | 119.2° | 120.0° |
| C6 | C8 | C9 | H7 | 120.4° | 120.0° |
| C8 | C6 | N1 | C11 | 64.5° | 180.0° |
| C8 | C6 | N1 | C5 | 112.7° | 0.3° |
| C8 | C6 | C7 | H4 | 59.7° | 60.0° |
| C8 | C6 | C7 | H5 | 179.7° | 180.0° |
| C8 | C6 | C7 | H6 | 60.3° | 60.0° |
| C6 | C8 | C9 | H8 | 58.4° | 60.0° |
| C6 | C8 | C9 | H9 | 61.6° | 180.0° |
| C6 | C8 | C9 | H10 | 178.5° | 60.0° |
| C6 | C8 | O2 | H11 | 180.0° | 60.0° |
| C8 | C6 | C10 | H12 | 180.0° | 60.0° |
| C8 | C6 | C10 | H13 | 60.0° | 180.0° |
| C8 | C6 | C10 | H14 | 60.0° | 60.0° |
| C7 | C6 | C8 | C9 | 53.9° | 60.0° |
| C7 | C6 | N1 | C11 | 175.3° | 60.0° |
| C7 | C6 | N1 | C5 | 7.5° | 119.7° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C8 | H7 | 174.4° | 180.0° |
| C7 | C6 | C10 | H12 | 60.1° | 180.0° |
| C7 | C6 | C10 | H13 | 179.9° | 60.0° |
| C7 | C6 | C10 | H14 | 59.9° | 60.0° |
| N1 | C6 | C8 | C9 | 66.1° | 180.0° |
| C6 | N1 | C11 | C12 | 1.3° | 0.2° |
| C6 | N1 | C11 | C5 | 177.6° | 179.7° |
| C6 | N1 | C11 | C16 | 176.9° | 180.0° |
| C6 | N1 | C5 | C4 | 177.5° | 179.8° |
| C6 | N1 | C5 | H3 | 2.5° | 0.3° |
| N1 | C6 | C7 | H4 | 59.5° | 180.0° |
| N1 | C6 | C7 | H5 | 60.5° | 60.0° |
| N1 | C6 | C7 | H6 | 179.5° | 60.0° |
| N1 | C6 | C8 | H7 | 54.4° | 60.0° |
| N1 | C6 | C10 | H12 | 59.6° | 60.0° |
| N1 | C6 | C10 | H13 | 60.3° | 60.0° |
| N1 | C6 | C10 | H14 | 179.7° | 180.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C8 | C9 | H8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 119.9° | 120.0° |
| C9 | C8 | O2 | H11 | 56.1° | 60.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | N1 | 178.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.8° | 0.3° |
| C12 | C13 | C14 | C15 | 2.7° | 0.0° |
| C12 | C13 | C14 | H17 | 177.3° | 180.0° |
| C11 | C12 | C13 | C14 | 1.5° | 0.0° |
| C12 | C11 | N1 | C16 | 178.2° | 179.7° |
| C12 | C11 | N1 | C5 | 178.9° | 180.0° |
| C12 | C11 | C16 | C15 | 1.2° | 0.5° |
| C12 | C11 | C16 | C4 | 179.5° | 179.9° |
| C11 | C12 | C13 | H16 | 178.5° | 179.9° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.0° | 0.3° |
| C14 | C13 | C12 | H15 | 178.5° | 180.0° |
| C13 | C14 | C15 | H18 | 177.0° | 179.9° |
| C11 | N1 | C5 | C4 | 0.1° | 0.1° |
| N1 | C11 | C16 | C15 | 179.7° | 179.7° |
| N1 | C11 | C16 | C4 | 1.0° | 0.4° |
| C11 | N1 | C5 | H3 | 179.9° | 180.0° |
| N1 | C11 | C12 | H15 | 1.2° | 0.0° |
| C5 | N1 | C11 | C16 | 0.7° | 0.3° |
| N1 | C5 | C4 | H3 | 180.0° | 180.0° |
| N1 | C5 | C4 | C16 | 0.5° | 0.2° |
| N1 | C5 | C4 | C3 | 178.4° | 180.0° |
| C11 | C16 | C15 | C14 | 2.2° | 0.6° |
| C11 | C16 | C4 | C5 | 0.9° | 0.3° |
| C11 | C16 | C15 | C4 | 179.1° | 179.1° |
| C11 | C16 | C4 | C3 | 178.9° | 179.9° |
| C16 | C11 | C12 | H15 | 179.2° | 179.8° |
| C11 | C16 | C15 | H18 | 177.8° | 179.7° |
| C14 | C15 | C16 | H18 | 180.0° | 179.8° |
| C14 | C15 | C16 | C4 | 178.7° | 179.6° |
| C15 | C14 | C13 | H16 | 177.3° | 180.0° |
| C5 | C4 | C16 | C15 | 179.9° | 179.5° |
| C5 | C4 | C16 | C3 | 178.0° | 179.8° |
| C5 | C4 | C3 | C2 | 96.5° | 95.0° |
| C5 | C4 | C3 | O3 | 140.8° | 25.1° |
| C5 | C4 | C3 | H2 | 21.1° | 145.0° |
| C15 | C16 | C4 | C3 | 1.9° | 0.7° |
| C16 | C15 | C14 | H17 | 177.0° | 179.7° |
| C16 | C4 | C3 | C2 | 86.0° | 85.3° |
| C16 | C4 | C3 | O3 | 36.7° | 154.7° |
| C16 | C4 | C3 | H2 | 156.4° | 34.7° |
| C16 | C4 | C5 | H3 | 179.5° | 179.8° |
| C4 | C16 | C15 | H18 | 1.3° | 0.6° |
| C4 | C3 | C2 | C1 | 67.7° | 172.9° |
| C4 | C3 | C2 | O3 | 123.2° | 120.0° |
| C4 | C3 | C2 | H2 | 117.9° | 120.0° |
| C4 | C3 | C2 | N2 | 173.2° | 53.8° |
| C4 | C3 | O3 | H2 | 119.0° | 119.9° |
| C4 | C3 | C2 | H1 | 51.6° | 66.8° |
| C3 | C4 | C5 | H3 | 1.6° | 0.0° |
| C4 | C3 | O3 | H19 | 180.0° | 60.1° |
| O1 | C1 | C2 | N3 | 179.2° | 179.7° |
| O1 | C1 | C2 | C3 | 58.1° | 99.8° |
| O1 | C1 | C2 | N2 | 61.6° | 19.9° |
| O1 | C1 | C2 | H1 | 177.1° | 139.8° |
| O1 | C1 | N3 | C18 | 178.4° | 134.2° |
| O1 | C1 | N3 | C17 | 2.8° | 45.7° |
| C1 | C2 | C3 | N2 | 119.1° | 119.1° |
| C1 | C2 | C3 | H1 | 119.3° | 120.3° |
| C1 | C2 | N2 | H1 | 120.7° | 119.7° |
| C1 | C2 | C3 | O3 | 169.0° | 52.9° |
| C1 | C2 | C3 | H2 | 50.2° | 67.1° |
| C1 | C2 | N2 | H20 | 110.8° | 51.3° |
| C2 | C1 | N3 | C18 | 0.7° | 46.1° |
| C2 | C1 | N3 | C17 | 176.3° | 134.0° |
| C1 | C2 | N2 | C49 | 69.2° | 128.7° |
| C3 | C2 | N2 | H1 | 120.8° | 120.5° |
| C2 | C3 | O3 | H2 | 117.8° | 120.0° |
| C2 | C3 | O3 | H19 | 56.7° | 59.9° |
| C3 | C2 | N2 | H20 | 7.7° | 68.4° |
| C3 | C2 | C1 | N3 | 121.1° | 79.8° |
| C3 | C2 | N2 | C49 | 172.3° | 111.5° |
| N2 | C2 | C3 | O3 | 50.0° | 66.2° |
| N2 | C2 | C3 | H2 | 68.9° | 173.8° |
| C2 | N2 | H20 | C49 | 180.0° | 179.9° |
| C2 | N2 | C49 | O11 | 0.5° | 0.1° |
| C2 | N2 | C49 | C50 | 178.8° | 179.8° |
| N2 | C2 | C1 | N3 | 119.3° | 160.4° |
| O3 | C3 | C2 | H1 | 71.6° | 173.2° |
| H1 | C2 | C3 | H2 | 169.5° | 53.2° |
| H1 | C2 | N2 | H20 | 128.5° | 171.1° |
| H1 | C2 | C1 | N3 | 2.0° | 40.5° |
| H1 | C2 | N2 | C49 | 51.5° | 9.0° |
| H2 | C3 | O3 | H19 | 61.1° | 180.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | C9 | H8 | 62.0° | 180.0° |
| H7 | C8 | C9 | H9 | 178.0° | 59.9° |
| H7 | C8 | C9 | H10 | 58.0° | 60.0° |
| H7 | C8 | O2 | H11 | 60.9° | 180.0° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | C13 | H16 | 1.5° | 0.1° |
| H16 | C13 | C14 | H17 | 2.7° | 0.1° |
| H17 | C14 | C15 | H18 | 3.0° | 0.0° |
| H20 | N2 | C49 | O11 | 179.5° | 179.8° |
| H20 | N2 | C49 | C50 | 1.2° | 0.3° |
| O4 | C21 | C20 | H28 | 119.6° | 120.0° |
| O4 | C21 | C20 | H29 | 119.6° | 120.0° |
| O4 | C21 | C20 | C19 | 61.1° | 175.0° |
| O4 | C21 | C20 | C22 | 173.4° | 65.0° |
| O4 | C21 | C20 | H27 | 55.9° | 55.0° |
| O4 | C21 | H28 | H29 | 121.2° | 120.0° |
| C21 | C20 | C19 | C22 | 124.5° | 120.0° |
| C21 | C20 | C19 | H27 | 117.0° | 120.0° |
| C21 | C20 | C22 | H27 | 117.5° | 120.0° |
| C21 | C20 | C19 | C18 | 175.5° | 163.8° |
| C21 | C20 | C19 | H25 | 55.0° | 76.1° |
| C21 | C20 | C19 | H26 | 63.9° | 43.8° |
| C20 | C21 | H28 | H29 | 121.2° | 120.0° |
| C20 | C21 | O4 | H30 | 180.0° | 180.0° |
| C21 | C20 | C22 | H31 | 180.0° | 70.4° |
| C21 | C20 | C22 | H32 | 60.0° | 169.6° |
| C21 | C20 | C22 | H33 | 60.0° | 49.6° |
| C19 | C20 | C22 | H27 | 118.7° | 120.0° |
| C20 | C19 | C18 | H25 | 120.6° | 120.1° |
| C20 | C19 | C18 | H26 | 120.6° | 120.0° |
| C20 | C19 | C18 | C23 | 63.6° | 172.1° |
| C20 | C19 | C18 | N3 | 176.8° | 67.8° |
| C20 | C19 | C18 | H24 | 57.9° | 52.1° |
| C20 | C19 | H25 | H26 | 118.1° | 119.9° |
| C19 | C20 | C21 | H28 | 58.5° | 65.0° |
| C19 | C20 | C21 | H29 | 179.3° | 55.0° |
| C19 | C20 | C22 | H31 | 56.2° | 169.6° |
| C19 | C20 | C22 | H32 | 63.8° | 49.6° |
| C19 | C20 | C22 | H33 | 176.2° | 70.5° |
| C22 | C20 | C19 | C18 | 60.0° | 76.2° |
| C22 | C20 | C19 | H25 | 179.4° | 43.8° |
| C22 | C20 | C19 | H26 | 60.6° | 163.8° |
| C22 | C20 | C21 | H28 | 67.1° | 55.0° |
| C22 | C20 | C21 | H29 | 53.8° | 175.0° |
| C20 | C22 | H31 | H32 | 120.0° | 120.0° |
| C20 | C22 | H31 | H33 | 120.0° | 120.0° |
| C20 | C22 | H32 | H33 | 120.0° | 120.0° |
| O5 | C23 | C18 | C19 | 10.8° | 144.5° |
| O5 | C23 | C18 | N4 | 178.8° | 179.9° |
| O5 | C23 | C18 | N3 | 107.9° | 24.4° |
| O5 | C23 | C18 | H24 | 132.4° | 95.6° |
| O5 | C23 | N4 | C24 | 1.6° | 0.1° |
| O5 | C23 | N4 | H34 | 178.4° | 179.9° |
| C19 | C18 | C23 | N3 | 118.8° | 120.0° |
| C19 | C18 | C23 | H24 | 121.6° | 120.0° |
| C19 | C18 | N3 | H24 | 118.7° | 119.9° |
| C19 | C18 | N3 | C17 | 70.8° | 42.2° |
| C18 | C19 | H25 | H26 | 118.1° | 120.0° |
| C18 | C19 | C20 | H27 | 58.6° | 43.8° |
| C19 | C18 | N3 | C1 | 104.9° | 137.8° |
| C19 | C18 | C23 | N4 | 168.0° | 35.6° |
| C23 | C18 | N3 | H24 | 119.5° | 120.0° |
| C23 | C18 | N3 | C17 | 51.0° | 77.9° |
| C23 | C18 | C19 | H25 | 57.0° | 67.8° |
| C23 | C18 | C19 | H26 | 175.8° | 52.1° |
| C18 | C23 | N4 | C24 | 179.6° | 179.9° |
| C18 | C23 | N4 | H34 | 0.4° | 0.1° |
| C23 | C18 | N3 | C1 | 133.3° | 102.1° |
| C18 | N3 | C17 | C1 | 175.9° | 180.0° |
| C18 | N3 | C17 | H21 | 180.0° | 179.4° |
| C18 | N3 | C17 | H22 | 60.0° | 59.4° |
| C18 | N3 | C17 | H23 | 60.0° | 60.6° |
| N3 | C18 | C19 | H25 | 62.6° | 52.2° |
| N3 | C18 | C19 | H26 | 56.1° | 172.2° |
| N3 | C18 | C23 | N4 | 73.2° | 155.7° |
| N3 | C17 | H21 | H22 | 120.0° | 119.9° |
| N3 | C17 | H21 | H23 | 120.0° | 120.0° |
| N3 | C17 | H22 | H23 | 120.0° | 120.0° |
| C17 | N3 | C18 | H24 | 170.5° | 162.1° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
| H21 | C17 | N3 | C1 | 4.1° | 0.6° |
| H22 | C17 | N3 | C1 | 124.1° | 120.5° |
| H23 | C17 | N3 | C1 | 115.9° | 119.5° |
| H24 | C18 | C19 | H25 | 178.5° | 172.1° |
| H24 | C18 | C19 | H26 | 62.7° | 67.9° |
| H24 | C18 | N3 | C1 | 13.8° | 17.9° |
| H24 | C18 | C23 | N4 | 46.4° | 84.4° |
| H25 | C19 | C20 | H27 | 62.0° | 163.9° |
| H26 | C19 | C20 | H27 | 179.2° | 76.2° |
| H27 | C20 | C21 | H28 | 175.5° | 175.0° |
| H27 | C20 | C21 | H29 | 63.7° | 64.9° |
| H27 | C20 | C22 | H31 | 62.5° | 49.6° |
| H27 | C20 | C22 | H32 | 177.5° | 70.4° |
| H27 | C20 | C22 | H33 | 57.5° | 169.6° |
| H28 | C21 | O4 | H30 | 60.4° | 60.0° |
| H29 | C21 | O4 | H30 | 60.4° | 60.0° |
| H31 | C22 | H32 | H33 | 120.0° | 120.0° |
| C24 | N4 | H34 | C23 | 180.0° | 180.0° |
| N4 | C24 | C25 | C26 | 128.1° | 119.8° |
| N4 | C24 | C25 | H35 | 117.4° | 119.8° |
| N4 | C24 | C26 | H35 | 116.8° | 120.3° |
| N4 | C24 | C25 | O6 | 147.6° | 48.9° |
| N4 | C24 | C26 | H36 | 180.0° | 78.7° |
| N4 | C24 | C26 | H37 | 60.0° | 161.5° |
| N4 | C24 | C26 | H38 | 60.0° | 41.4° |
| N4 | C24 | C25 | N5 | 35.1° | 131.1° |
| H34 | N4 | C24 | C25 | 43.1° | 77.5° |
| H34 | N4 | C24 | C26 | 83.4° | 162.7° |
| H34 | N4 | C24 | H35 | 160.2° | 42.3° |
| C25 | C24 | C26 | H35 | 114.7° | 120.4° |
| C24 | C25 | O6 | N5 | 177.1° | 179.9° |
| C25 | C24 | C26 | H36 | 51.5° | 40.7° |
| C25 | C24 | C26 | H37 | 171.5° | 79.2° |
| C25 | C24 | C26 | H38 | 68.6° | 160.7° |
| C24 | C25 | N5 | C27 | 174.6° | 179.6° |
| C24 | C25 | N5 | H39 | 5.4° | 0.4° |
| C25 | C24 | N4 | C23 | 136.9° | 102.5° |
| C26 | C24 | C25 | O6 | 84.3° | 168.7° |
| C24 | C26 | H36 | H37 | 120.0° | 119.9° |
| C24 | C26 | H36 | H38 | 120.0° | 120.0° |
| C24 | C26 | H37 | H38 | 120.0° | 120.0° |
| C26 | C24 | N4 | C23 | 96.6° | 17.3° |
| C26 | C24 | C25 | N5 | 93.0° | 11.3° |
| H35 | C24 | C25 | O6 | 30.3° | 70.9° |
| H35 | C24 | C26 | H36 | 63.2° | 161.0° |
| H35 | C24 | C26 | H37 | 56.8° | 41.2° |
| H35 | C24 | C26 | H38 | 176.8° | 78.9° |
| H35 | C24 | N4 | C23 | 19.8° | 137.7° |
| H35 | C24 | C25 | N5 | 152.5° | 109.1° |
| O6 | C25 | N5 | C27 | 2.5° | 0.4° |
| O6 | C25 | N5 | H39 | 177.5° | 179.5° |
| H36 | C26 | H37 | H38 | 120.0° | 120.1° |
| C33 | C34 | C35 | H47 | 180.0° | 180.0° |
| C34 | C33 | C32 | H46 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.6° | 0.2° |
| C34 | C33 | C32 | C31 | 2.0° | 0.0° |
| C34 | C33 | C32 | H45 | 177.9° | 180.0° |
| C33 | C34 | C35 | H48 | 179.3° | 180.0° |
| C35 | C34 | C33 | C32 | 2.0° | 0.1° |
| C34 | C35 | C36 | H48 | 180.0° | 179.8° |
| C34 | C35 | C36 | C31 | 3.4° | 0.6° |
| C35 | C34 | C33 | H46 | 178.0° | 180.0° |
| C34 | C35 | C36 | H49 | 176.6° | 179.9° |
| N5 | C27 | C28 | C29 | 122.8° | 119.7° |
| N5 | C27 | C28 | H40 | 118.7° | 119.7° |
| N5 | C27 | C29 | H40 | 121.8° | 120.5° |
| N5 | C27 | C29 | C31 | 57.4° | 55.0° |
| N5 | C27 | C28 | O8 | 10.8° | 39.7° |
| N5 | C27 | C29 | O7 | 69.0° | 65.0° |
| C27 | N5 | H39 | C25 | 180.0° | 180.0° |
| N5 | C27 | C29 | H41 | 175.5° | 175.0° |
| N5 | C27 | C28 | N6 | 175.2° | 140.3° |
| C33 | C32 | C31 | H45 | 180.0° | 180.0° |
| C33 | C32 | C31 | C36 | 0.7° | 0.3° |
| C33 | C32 | C31 | C29 | 177.2° | 180.0° |
| C32 | C33 | C34 | H47 | 178.0° | 180.0° |
| C35 | C36 | C31 | C32 | 3.4° | 0.6° |
| C35 | C36 | C31 | H49 | 180.0° | 179.4° |
| C35 | C36 | C31 | C29 | 179.9° | 179.7° |
| C36 | C35 | C34 | H47 | 179.3° | 179.7° |
| C32 | C31 | C29 | C27 | 85.3° | 95.0° |
| C32 | C31 | C36 | C29 | 176.5° | 179.7° |
| C32 | C31 | C29 | O7 | 153.8° | 145.0° |
| C32 | C31 | C29 | H41 | 32.5° | 25.0° |
| C31 | C32 | C33 | H46 | 177.9° | 180.0° |
| C32 | C31 | C36 | H49 | 176.6° | 180.0° |
| C28 | C27 | C29 | H40 | 118.6° | 120.5° |
| C28 | C27 | C29 | C31 | 177.1° | 174.0° |
| C27 | C28 | O8 | N6 | 173.6° | 180.0° |
| C28 | C27 | C29 | O7 | 50.7° | 54.0° |
| C28 | C27 | N5 | H39 | 39.0° | 55.4° |
| C28 | C27 | C29 | H41 | 64.8° | 66.0° |
| C27 | C28 | N6 | C37 | 171.2° | 179.8° |
| C27 | C28 | N6 | H50 | 8.8° | 0.1° |
| C28 | C27 | N5 | C25 | 141.0° | 124.6° |
| C27 | C29 | C31 | C36 | 98.3° | 84.7° |
| C27 | C29 | C31 | O7 | 120.9° | 120.0° |
| C27 | C29 | C31 | H41 | 117.8° | 120.0° |
| C29 | C27 | C28 | O8 | 112.1° | 79.9° |
| C27 | C29 | O7 | H41 | 114.6° | 120.0° |
| C27 | C29 | O7 | C30 | 155.5° | 150.0° |
| C29 | C27 | N5 | H39 | 82.0° | 64.3° |
| C29 | C27 | N5 | C25 | 98.0° | 115.7° |
| C29 | C27 | C28 | N6 | 62.0° | 100.0° |
| C36 | C31 | C29 | O7 | 22.6° | 35.3° |
| C36 | C31 | C29 | H41 | 143.9° | 155.3° |
| C36 | C31 | C32 | H45 | 179.3° | 179.7° |
| C31 | C36 | C35 | H48 | 176.5° | 179.6° |
| C31 | C29 | O7 | H41 | 120.9° | 120.0° |
| C31 | C29 | O7 | C30 | 79.9° | 90.0° |
| C31 | C29 | C27 | H40 | 64.4° | 65.5° |
| C29 | C31 | C32 | H45 | 2.8° | 0.0° |
| C29 | C31 | C36 | H49 | 0.2° | 0.3° |
| O8 | C28 | C27 | H40 | 129.4° | 159.4° |
| O8 | C28 | N6 | C37 | 2.8° | 0.2° |
| O8 | C28 | N6 | H50 | 177.2° | 179.9° |
| O7 | C29 | C27 | H40 | 169.3° | 174.5° |
| C29 | O7 | C30 | H42 | 180.0° | 180.0° |
| C29 | O7 | C30 | H43 | 60.0° | 60.0° |
| C29 | O7 | C30 | H44 | 60.0° | 60.0° |
| C30 | O7 | C29 | H41 | 40.9° | 30.0° |
| O7 | C30 | H42 | H43 | 120.0° | 120.0° |
| O7 | C30 | H42 | H44 | 120.0° | 120.0° |
| O7 | C30 | H43 | H44 | 120.0° | 120.0° |
| H39 | N5 | C27 | H40 | 156.9° | 175.1° |
| H40 | C27 | C29 | H41 | 53.7° | 54.5° |
| H40 | C27 | N5 | C25 | 23.1° | 4.9° |
| H40 | C27 | C28 | N6 | 56.5° | 20.6° |
| H42 | C30 | H43 | H44 | 120.0° | 120.0° |
| H45 | C32 | C33 | H46 | 2.1° | 0.0° |
| H46 | C33 | C34 | H47 | 2.0° | 0.0° |
| H47 | C34 | C35 | H48 | 0.7° | 0.1° |
| H48 | C35 | C36 | H49 | 3.4° | 0.3° |
| C37 | N6 | H50 | C28 | 180.0° | 179.9° |
| N6 | C37 | C38 | C39 | 118.8° | 119.8° |
| N6 | C37 | C38 | H51 | 120.1° | 119.8° |
| N6 | C37 | C39 | H51 | 120.3° | 120.3° |
| N6 | C37 | C38 | O9 | 65.9° | 22.1° |
| N6 | C37 | C39 | C40 | 171.4° | 54.0° |
| N6 | C37 | C39 | C41 | 62.2° | 66.0° |
| N6 | C37 | C39 | H52 | 53.7° | 174.0° |
| N6 | C37 | C38 | N7 | 114.2° | 158.0° |
| H50 | N6 | C37 | C38 | 94.4° | 65.0° |
| H50 | N6 | C37 | C39 | 26.5° | 175.1° |
| H50 | N6 | C37 | H51 | 146.2° | 54.8° |
| C38 | C37 | C39 | H51 | 121.1° | 120.3° |
| C37 | C38 | O9 | N7 | 179.9° | 179.9° |
| C38 | C37 | C39 | C40 | 52.8° | 173.4° |
| C38 | C37 | C39 | C41 | 179.2° | 53.4° |
| C38 | C37 | C39 | H52 | 64.9° | 66.6° |
| C37 | C38 | N7 | C42 | 176.9° | 1.9° |
| C37 | C38 | N7 | C43 | 4.3° | 178.2° |
| C38 | C37 | N6 | C28 | 85.7° | 114.9° |
| C39 | C37 | C38 | O9 | 52.9° | 142.0° |
| C37 | C39 | C40 | C41 | 125.5° | 120.0° |
| C37 | C39 | C40 | H52 | 117.7° | 120.0° |
| C37 | C39 | C41 | H52 | 115.9° | 120.0° |
| C37 | C39 | C40 | H53 | 180.0° | 25.5° |
| C37 | C39 | C40 | H54 | 60.0° | 145.5° |
| C37 | C39 | C40 | H55 | 60.0° | 94.5° |
| C37 | C39 | C41 | H56 | 180.0° | 91.8° |
| C37 | C39 | C41 | H57 | 60.0° | 148.2° |
| C37 | C39 | C41 | H58 | 60.0° | 28.2° |
| C39 | C37 | N6 | C28 | 153.4° | 4.9° |
| C39 | C37 | C38 | N7 | 127.1° | 38.1° |
| H51 | C37 | C38 | O9 | 174.0° | 97.7° |
| H51 | C37 | C39 | C40 | 68.3° | 66.3° |
| H51 | C37 | C39 | C41 | 58.0° | 173.8° |
| H51 | C37 | C39 | H52 | 174.0° | 53.8° |
| H51 | C37 | N6 | C28 | 33.8° | 125.3° |
| H51 | C37 | C38 | N7 | 5.9° | 82.3° |
| O9 | C38 | N7 | C42 | 3.1° | 178.2° |
| O9 | C38 | N7 | C43 | 175.8° | 1.7° |
| C40 | C39 | C41 | H52 | 116.9° | 120.0° |
| C39 | C40 | H53 | H54 | 120.0° | 120.0° |
| C39 | C40 | H53 | H55 | 120.0° | 120.0° |
| C39 | C40 | H54 | H55 | 120.0° | 120.1° |
| C40 | C39 | C41 | H56 | 52.8° | 148.2° |
| C40 | C39 | C41 | H57 | 67.3° | 28.2° |
| C40 | C39 | C41 | H58 | 172.8° | 91.8° |
| C41 | C39 | C40 | H53 | 54.5° | 94.5° |
| C41 | C39 | C40 | H54 | 174.6° | 25.5° |
| C41 | C39 | C40 | H55 | 65.5° | 145.6° |
| C39 | C41 | H56 | H57 | 120.0° | 120.0° |
| C39 | C41 | H56 | H58 | 120.0° | 120.1° |
| C39 | C41 | H57 | H58 | 120.0° | 120.0° |
| H52 | C39 | C40 | H53 | 62.4° | 145.5° |
| H52 | C39 | C40 | H54 | 57.7° | 94.5° |
| H52 | C39 | C40 | H55 | 177.6° | 25.6° |
| H52 | C39 | C41 | H56 | 64.1° | 28.2° |
| H52 | C39 | C41 | H57 | 175.9° | 91.8° |
| H52 | C39 | C41 | H58 | 55.9° | 148.2° |
| H53 | C40 | H54 | H55 | 120.0° | 120.0° |
| H56 | C41 | H57 | H58 | 120.0° | 120.0° |
| C42 | N7 | C43 | C38 | 178.8° | 179.9° |
| N7 | C42 | H59 | H60 | 120.0° | 120.0° |
| N7 | C42 | H59 | H61 | 120.0° | 120.0° |
| N7 | C42 | H60 | H61 | 120.0° | 119.9° |
| C42 | N7 | C43 | C44 | 65.6° | 41.7° |
| C42 | N7 | C43 | C48 | 54.7° | 78.1° |
| C42 | N7 | C43 | H62 | 172.9° | 162.0° |
| C43 | N7 | C42 | H59 | 180.0° | 113.5° |
| C43 | N7 | C42 | H60 | 60.0° | 6.6° |
| C43 | N7 | C42 | H61 | 60.0° | 126.5° |
| N7 | C43 | C44 | C48 | 120.1° | 119.1° |
| N7 | C43 | C44 | H62 | 121.8° | 120.3° |
| N7 | C43 | C48 | H62 | 118.4° | 119.9° |
| N7 | C43 | C44 | C45 | 73.8° | 65.0° |
| N7 | C43 | C44 | H63 | 47.1° | 55.0° |
| N7 | C43 | C44 | H64 | 165.4° | 175.0° |
| N7 | C43 | C48 | O10 | 111.3° | 15.7° |
| N7 | C43 | C48 | N8 | 69.6° | 164.3° |
| H59 | C42 | H60 | H61 | 120.0° | 120.1° |
| H59 | C42 | N7 | C38 | 1.1° | 66.4° |
| H60 | C42 | N7 | C38 | 118.9° | 173.6° |
| H61 | C42 | N7 | C38 | 121.1° | 53.7° |
| C44 | C43 | C48 | H62 | 118.0° | 120.4° |
| C43 | C44 | C45 | H63 | 120.9° | 120.0° |
| C43 | C44 | C45 | H64 | 120.9° | 120.0° |
| C43 | C44 | H63 | H64 | 117.3° | 120.0° |
| C43 | C44 | C45 | C46 | 171.7° | 175.0° |
| C43 | C44 | C45 | C47 | 67.7° | 65.0° |
| C43 | C44 | C45 | H65 | 53.7° | 55.0° |
| C44 | C43 | C48 | O10 | 12.4° | 104.0° |
| C44 | C43 | N7 | C38 | 115.6° | 138.4° |
| C44 | C43 | C48 | N8 | 166.8° | 76.0° |
| C48 | C43 | C44 | C45 | 166.1° | 175.8° |
| C48 | C43 | C44 | H63 | 73.0° | 64.1° |
| C48 | C43 | C44 | H64 | 45.3° | 55.8° |
| C43 | C48 | O10 | N8 | 179.2° | 180.0° |
| C43 | C48 | N8 | C50 | 174.6° | 179.6° |
| C43 | C48 | N8 | H84 | 5.4° | 0.2° |
| C48 | C43 | N7 | C38 | 124.2° | 101.8° |
| H62 | C43 | C44 | C45 | 48.0° | 55.3° |
| H62 | C43 | C44 | H63 | 168.9° | 175.4° |
| H62 | C43 | C44 | H64 | 72.8° | 64.7° |
| H62 | C43 | C48 | O10 | 130.3° | 135.6° |
| H62 | C43 | N7 | C38 | 6.0° | 18.1° |
| H62 | C43 | C48 | N8 | 48.9° | 44.5° |
| C45 | C44 | H63 | H64 | 117.3° | 119.9° |
| C44 | C45 | C46 | C47 | 121.8° | 120.1° |
| C44 | C45 | C46 | H65 | 118.2° | 119.9° |
| C44 | C45 | C47 | H65 | 121.4° | 120.0° |
| C44 | C45 | C46 | H66 | 180.0° | 60.0° |
| C44 | C45 | C46 | H67 | 60.0° | 180.0° |
| C44 | C45 | C46 | H68 | 60.0° | 59.9° |
| C44 | C45 | C47 | H69 | 180.0° | 60.0° |
| C44 | C45 | C47 | H70 | 60.0° | 179.9° |
| C44 | C45 | C47 | H71 | 60.0° | 60.0° |
| H63 | C44 | C45 | C46 | 50.8° | 54.9° |
| H63 | C44 | C45 | C47 | 171.5° | 175.0° |
| H63 | C44 | C45 | H65 | 67.2° | 65.0° |
| H64 | C44 | C45 | C46 | 67.4° | 65.0° |
| H64 | C44 | C45 | C47 | 53.2° | 55.0° |
| H64 | C44 | C45 | H65 | 174.5° | 175.1° |
| C46 | C45 | C47 | H65 | 119.9° | 120.0° |
| C45 | C46 | H66 | H67 | 120.0° | 120.0° |
| C45 | C46 | H66 | H68 | 120.0° | 119.9° |
| C45 | C46 | H67 | H68 | 120.0° | 120.0° |
| C46 | C45 | C47 | H69 | 61.3° | 180.0° |
| C46 | C45 | C47 | H70 | 58.7° | 60.0° |
| C46 | C45 | C47 | H71 | 178.7° | 60.1° |
| C47 | C45 | C46 | H66 | 58.2° | 60.1° |
| C47 | C45 | C46 | H67 | 178.3° | 60.0° |
| C47 | C45 | C46 | H68 | 61.8° | 180.0° |
| C45 | C47 | H69 | H70 | 120.0° | 120.0° |
| C45 | C47 | H69 | H71 | 120.0° | 120.0° |
| C45 | C47 | H70 | H71 | 120.0° | 120.0° |
| H65 | C45 | C46 | H66 | 61.8° | 179.9° |
| H65 | C45 | C46 | H67 | 58.3° | 60.0° |
| H65 | C45 | C46 | H68 | 178.2° | 60.0° |
| H65 | C45 | C47 | H69 | 58.6° | 60.0° |
| H65 | C45 | C47 | H70 | 178.6° | 60.0° |
| H65 | C45 | C47 | H71 | 61.4° | 180.0° |
| H66 | C46 | H67 | H68 | 120.0° | 120.0° |
| H69 | C47 | H70 | H71 | 120.0° | 120.0° |
| O10 | C48 | N8 | C50 | 4.6° | 0.4° |
| O10 | C48 | N8 | H84 | 175.4° | 179.8° |
| O11 | C49 | C50 | N2 | 178.3° | 180.0° |
| O11 | C49 | C50 | C51 | 59.7° | 137.7° |
| O11 | C49 | C50 | N8 | 64.6° | 18.7° |
| O11 | C49 | C50 | H72 | 178.3° | 102.0° |
| C56 | C54 | C55 | C53 | 179.7° | 179.9° |
| C56 | C54 | C53 | C51 | 1.6° | 179.3° |
| C56 | C54 | C53 | H77 | 178.4° | 0.7° |
| C56 | C54 | C55 | H78 | 180.0° | 95.3° |
| C56 | C54 | C55 | H79 | 60.0° | 24.7° |
| C56 | C54 | C55 | H80 | 60.0° | 144.7° |
| C54 | C56 | H81 | H82 | 120.0° | 120.0° |
| C54 | C56 | H81 | H83 | 120.0° | 120.0° |
| C54 | C56 | H82 | H83 | 120.0° | 120.0° |
| C49 | C50 | C51 | C53 | 58.7° | 68.6° |
| C49 | C50 | C51 | N8 | 119.7° | 118.6° |
| C49 | C50 | C51 | H72 | 118.8° | 120.3° |
| C49 | C50 | N8 | H72 | 116.6° | 120.2° |
| C49 | C50 | C51 | C52 | 179.8° | 171.5° |
| C49 | C50 | C51 | H73 | 59.8° | 51.4° |
| C49 | C50 | N8 | H84 | 67.9° | 88.8° |
| C49 | C50 | N8 | C48 | 112.1° | 91.4° |
| C55 | C54 | C53 | C51 | 178.1° | 0.6° |
| C55 | C54 | C53 | H77 | 1.9° | 179.3° |
| C54 | C55 | H78 | H79 | 120.0° | 120.1° |
| C54 | C55 | H78 | H80 | 120.0° | 120.0° |
| C54 | C55 | H79 | H80 | 120.0° | 120.0° |
| C55 | C54 | C56 | H81 | 180.0° | 180.0° |
| C55 | C54 | C56 | H82 | 60.0° | 60.0° |
| C55 | C54 | C56 | H83 | 60.0° | 60.0° |
| C54 | C53 | C51 | H77 | 180.0° | 179.9° |
| C54 | C53 | C51 | C50 | 108.5° | 130.8° |
| C54 | C53 | C51 | C52 | 128.4° | 109.2° |
| C54 | C53 | C51 | H73 | 9.7° | 10.8° |
| C53 | C54 | C55 | H78 | 0.3° | 84.6° |
| C53 | C54 | C55 | H79 | 120.3° | 155.4° |
| C53 | C54 | C55 | H80 | 119.8° | 35.4° |
| C53 | C54 | C56 | H81 | 0.3° | 0.1° |
| C53 | C54 | C56 | H82 | 119.8° | 120.1° |
| C53 | C54 | C56 | H83 | 120.3° | 119.9° |
| C53 | C51 | C50 | C52 | 121.1° | 120.0° |
| C53 | C51 | C50 | H73 | 118.5° | 120.0° |
| C53 | C51 | C50 | N8 | 178.4° | 172.8° |
| C53 | C51 | C52 | H73 | 118.9° | 119.9° |
| C53 | C51 | C50 | H72 | 60.1° | 51.7° |
| C53 | C51 | C52 | H74 | 180.0° | 180.0° |
| C53 | C51 | C52 | H75 | 60.0° | 60.0° |
| C53 | C51 | C52 | H76 | 60.0° | 60.0° |
| C51 | C50 | N8 | H72 | 121.0° | 120.5° |
| C50 | C51 | C52 | H73 | 120.3° | 120.1° |
| C50 | C51 | C52 | H74 | 59.2° | 60.0° |
| C50 | C51 | C52 | H75 | 179.2° | 180.0° |
| C50 | C51 | C52 | H76 | 60.8° | 60.0° |
| C50 | C51 | C53 | H77 | 71.5° | 49.3° |
| C51 | C50 | N8 | H84 | 54.5° | 151.9° |
| C51 | C50 | C49 | N2 | 122.0° | 42.3° |
| C51 | C50 | N8 | C48 | 125.5° | 27.9° |
| N8 | C50 | C51 | C52 | 60.5° | 52.8° |
| N8 | C50 | C51 | H73 | 59.9° | 67.2° |
| C50 | N8 | H84 | C48 | 180.0° | 179.8° |
| N8 | C50 | C49 | N2 | 113.6° | 161.3° |
| C52 | C51 | C50 | H72 | 61.1° | 68.3° |
| C51 | C52 | H74 | H75 | 120.0° | 120.0° |
| C51 | C52 | H74 | H76 | 120.0° | 120.0° |
| C51 | C52 | H75 | H76 | 120.0° | 120.0° |
| C52 | C51 | C53 | H77 | 51.6° | 70.7° |
| H72 | C50 | C51 | H73 | 178.6° | 171.7° |
| H72 | C50 | N8 | H84 | 175.5° | 31.4° |
| H72 | C50 | C49 | N2 | 3.4° | 78.0° |
| H72 | C50 | N8 | C48 | 4.5° | 148.4° |
| H73 | C51 | C52 | H74 | 61.1° | 60.0° |
| H73 | C51 | C52 | H75 | 58.9° | 59.9° |
| H73 | C51 | C52 | H76 | 178.9° | 179.9° |
| H73 | C51 | C53 | H77 | 170.2° | 169.3° |
| H74 | C52 | H75 | H76 | 120.0° | 120.0° |
| H78 | C55 | H79 | H80 | 120.0° | 119.9° |
| H81 | C56 | H82 | H83 | 120.0° | 120.0° |
