PRD_002306
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.59Å | |
| O2 | C5 | sing | 1.43Å | 1.41Å | |
| C6 | C15 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C15 | C5 | sing | 1.53Å | 1.52Å | |
| C15 | N2 | sing | 1.46Å | 1.50Å | |
| O1 | C3 | doub | 1.21Å | 1.28Å | |
| N2 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.44Å | |
| C7 | C1 | sing | 1.51Å | 1.59Å | |
| C7 | C9 | sing | 1.46Å | 1.49Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | N1 | sing | 1.48Å | 1.41Å | |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| N3 | C17 | sing | 1.46Å | 1.53Å | |
| N3 | C18 | sing | 1.48Å | 1.50Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C23 | sing | 1.51Å | 1.55Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.47Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.59Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | O3 | doub | 1.21Å | 1.24Å | |
| N4 | C24 | sing | 1.48Å | 1.34Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.47Å | |
| C24 | C26 | sing | 1.53Å | 1.38Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | O4 | doub | 1.21Å | 1.25Å | |
| C26 | C27 | sing | 1.51Å | 1.57Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | H39 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.39Å | 1.46Å | Aromatic |
| C30 | N5 | sing | 1.48Å | 1.43Å | |
| C31 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | H40 | sing | 1.08Å | 1.08Å | |
| C32 | O5 | sing | 1.36Å | 1.38Å | |
| O5 | H41 | sing | 0.97Å | 0.95Å | |
| N5 | O6 | sing | 1.22Å | 1.31Å | |
| N5 | O7 | doub | 1.22Å | 1.38Å | |
| N6 | C33 | sing | 1.48Å | 1.48Å | |
| N6 | H42 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.49Å | |
| C33 | C35 | sing | 1.53Å | 1.56Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | O8 | doub | 1.21Å | 1.28Å | |
| C35 | H44 | sing | 1.09Å | 1.10Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| N7 | C36 | sing | 1.47Å | 1.47Å | |
| N7 | C37 | sing | 1.48Å | 1.40Å | |
| O9 | C38 | doub | 1.21Å | 1.22Å | |
| O10 | C41 | sing | 1.43Å | 1.43Å | |
| C38 | C37 | sing | 1.50Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.56Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C41 | C40 | sing | 1.53Å | 1.50Å | |
| C40 | C42 | sing | 1.53Å | 1.50Å | |
| C36 | H47 | sing | 1.09Å | 1.10Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C39 | H51 | sing | 1.09Å | 1.10Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C40 | H53 | sing | 1.09Å | 1.10Å | |
| C41 | H54 | sing | 1.09Å | 1.10Å | |
| O10 | H55 | sing | 0.97Å | 0.95Å | |
| C42 | H56 | sing | 1.09Å | 1.10Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C42 | H58 | sing | 1.09Å | 1.10Å | |
| N8 | C43 | sing | 1.46Å | 1.50Å | |
| C43 | C44 | sing | 1.51Å | 1.50Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H59 | sing | 1.09Å | 1.10Å | |
| C44 | O11 | doub | 1.21Å | 1.27Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C45 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C46 | C48 | sing | 1.53Å | 1.56Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| C47 | H63 | sing | 1.09Å | 1.10Å | |
| C47 | H64 | sing | 1.09Å | 1.10Å | |
| C47 | H65 | sing | 1.09Å | 1.10Å | |
| C48 | H66 | sing | 1.09Å | 1.10Å | |
| C48 | H67 | sing | 1.09Å | 1.10Å | |
| C48 | H68 | sing | 1.09Å | 1.10Å | |
| O12 | C50 | doub | 1.21Å | 1.22Å | |
| C50 | C49 | sing | 1.51Å | 1.52Å | |
| C51 | C49 | sing | 1.53Å | 1.58Å | |
| C51 | C52 | sing | 1.51Å | 1.52Å | |
| C49 | N9 | sing | 1.48Å | 1.45Å | |
| C52 | C53 | doub | 1.31Å | 1.34Å | |
| C53 | C54 | sing | 1.51Å | 1.58Å | |
| N9 | H69 | sing | 0.97Å | 1.00Å | |
| C49 | H70 | sing | 1.09Å | 1.10Å | |
| C51 | H71 | sing | 1.09Å | 1.10Å | |
| C51 | H72 | sing | 1.09Å | 1.10Å | |
| C52 | H73 | sing | 1.08Å | 1.08Å | |
| C53 | H74 | sing | 1.08Å | 1.08Å | |
| C54 | H75 | sing | 1.09Å | 1.10Å | |
| C54 | H76 | sing | 1.09Å | 1.10Å | |
| C54 | H77 | sing | 1.09Å | 1.10Å | |
| C3 | N3 | sing | 1.36Å | 1.26Å | |
| N1 | C50 | sing | 1.36Å | 1.31Å | |
| C23 | N4 | sing | 1.37Å | 1.38Å | |
| C25 | N6 | sing | 1.36Å | 1.32Å | |
| C34 | N7 | sing | 1.37Å | 1.37Å | |
| C38 | N8 | sing | 1.33Å | 1.31Å | |
| C41 | N8 | sing | 1.46Å | 1.54Å | |
| C44 | N9 | sing | 1.37Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C6 | 101.6° | 109.5° |
| C16 | C15 | C5 | 111.5° | 109.5° |
| C16 | C15 | N2 | 111.4° | 109.4° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C16 | H18 | 109.4° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.4° |
| O2 | C5 | C4 | 101.0° | 109.5° |
| O2 | C5 | C15 | 107.4° | 109.5° |
| O2 | C5 | H8 | 111.1° | 109.4° |
| C5 | O2 | H20 | 109.5° | 113.9° |
| C6 | C15 | C5 | 111.5° | 109.5° |
| C6 | C15 | N2 | 115.8° | 109.5° |
| C15 | C6 | H9 | 109.5° | 109.5° |
| C15 | C6 | H10 | 109.5° | 109.5° |
| C15 | C6 | H11 | 109.5° | 109.5° |
| C4 | C5 | C15 | 118.1° | 109.5° |
| C5 | C4 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 109.5° | 109.5° |
| C5 | C4 | H7 | 109.5° | 109.4° |
| C4 | C5 | H8 | 109.3° | 109.5° |
| C5 | C15 | N2 | 105.2° | 109.5° |
| C15 | C5 | H8 | 109.6° | 109.5° |
| C15 | N2 | C8 | 126.7° | 125.1° |
| C15 | N2 | C10 | 123.6° | 125.1° |
| O1 | C3 | C2 | 113.2° | 120.5° |
| O1 | C3 | N3 | 118.7° | 120.6° |
| C8 | N2 | C10 | 109.5° | 109.9° |
| N2 | C8 | C7 | 112.0° | 110.0° |
| N2 | C8 | H12 | 124.0° | 125.0° |
| N2 | C10 | C12 | 135.5° | 133.5° |
| N2 | C10 | C9 | 106.6° | 107.1° |
| C8 | C7 | C1 | 128.3° | 126.5° |
| C8 | C7 | C9 | 106.0° | 107.0° |
| C7 | C8 | H12 | 124.0° | 125.1° |
| C3 | C2 | C1 | 109.2° | 109.5° |
| C3 | C2 | N1 | 118.8° | 109.2° |
| C3 | C2 | H3 | 107.5° | 109.5° |
| C2 | C3 | N3 | 128.1° | 118.9° |
| C1 | C7 | C9 | 125.7° | 126.5° |
| C7 | C1 | C2 | 113.3° | 109.5° |
| C7 | C1 | H1 | 108.5° | 109.5° |
| C7 | C1 | H2 | 108.5° | 109.5° |
| C7 | C9 | C10 | 105.7° | 106.1° |
| C7 | C9 | C11 | 130.9° | 134.0° |
| C12 | C10 | C9 | 117.8° | 119.4° |
| C10 | C12 | C14 | 119.0° | 119.8° |
| C10 | C12 | H14 | 120.5° | 120.1° |
| C10 | C9 | C11 | 123.4° | 119.9° |
| C1 | C2 | N1 | 106.4° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.4° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C1 | C2 | H3 | 106.2° | 109.5° |
| N1 | C2 | H3 | 108.0° | 109.5° |
| C2 | N1 | H4 | 120.7° | 121.7° |
| C2 | N1 | C50 | 118.6° | 116.6° |
| C12 | C14 | C13 | 122.3° | 120.7° |
| C14 | C12 | H14 | 120.5° | 120.1° |
| C12 | C14 | H16 | 118.8° | 119.7° |
| C9 | C11 | C13 | 116.1° | 119.8° |
| C9 | C11 | H13 | 122.0° | 120.1° |
| C14 | C13 | C11 | 121.2° | 120.5° |
| C14 | C13 | H15 | 119.4° | 119.7° |
| C13 | C14 | H16 | 118.9° | 119.7° |
| C13 | C11 | H13 | 121.9° | 120.1° |
| C11 | C13 | H15 | 119.4° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | N1 | C50 | 120.7° | 121.7° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| C17 | N3 | C18 | 112.9° | 122.0° |
| N3 | C17 | H21 | 109.5° | 109.5° |
| N3 | C17 | H22 | 109.5° | 109.5° |
| N3 | C17 | H23 | 109.5° | 109.5° |
| C17 | N3 | C3 | 121.6° | 121.9° |
| N3 | C18 | C19 | 107.7° | 109.6° |
| N3 | C18 | C23 | 109.7° | 109.1° |
| N3 | C18 | H24 | 106.0° | 109.5° |
| C18 | N3 | C3 | 125.5° | 116.1° |
| H21 | C17 | H22 | 109.4° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| C19 | C18 | C23 | 121.5° | 109.5° |
| C19 | C18 | H24 | 105.4° | 109.5° |
| C18 | C19 | C20 | 113.6° | 109.5° |
| C18 | C19 | H25 | 108.4° | 109.5° |
| C18 | C19 | H26 | 108.4° | 109.5° |
| C23 | C18 | H24 | 105.4° | 109.6° |
| C18 | C23 | O3 | 113.3° | 120.8° |
| C18 | C23 | N4 | 122.9° | 118.4° |
| C20 | C19 | H25 | 108.5° | 109.4° |
| C20 | C19 | H26 | 108.4° | 109.5° |
| C19 | C20 | C21 | 115.6° | 109.5° |
| C19 | C20 | C22 | 104.8° | 109.5° |
| C19 | C20 | H27 | 108.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| C21 | C20 | C22 | 112.5° | 109.5° |
| C21 | C20 | H27 | 108.0° | 109.4° |
| C20 | C21 | H28 | 109.5° | 109.4° |
| C20 | C21 | H29 | 109.5° | 109.5° |
| C20 | C21 | H30 | 109.5° | 109.5° |
| C22 | C20 | H27 | 107.1° | 109.5° |
| C20 | C22 | H31 | 109.5° | 109.5° |
| C20 | C22 | H32 | 109.5° | 109.5° |
| C20 | C22 | H33 | 109.5° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H28 | C21 | H30 | 109.5° | 109.5° |
| H29 | C21 | H30 | 109.4° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H33 | 109.5° | 109.4° |
| H32 | C22 | H33 | 109.5° | 109.4° |
| O3 | C23 | N4 | 123.3° | 120.8° |
| C24 | N4 | H34 | 117.8° | 122.3° |
| N4 | C24 | C25 | 117.7° | 108.5° |
| N4 | C24 | C26 | 83.6° | 109.6° |
| N4 | C24 | H35 | 114.2° | 109.7° |
| C24 | N4 | C23 | 124.4° | 115.3° |
| H34 | N4 | C23 | 117.8° | 122.4° |
| C25 | C24 | C26 | 113.1° | 109.6° |
| C25 | C24 | H35 | 112.0° | 109.7° |
| C24 | C25 | O4 | 117.6° | 120.4° |
| C24 | C25 | N6 | 118.5° | 119.3° |
| C26 | C24 | H35 | 113.5° | 109.8° |
| C24 | C26 | C27 | 129.9° | 109.5° |
| C24 | C26 | H36 | 104.2° | 109.5° |
| C24 | C26 | H37 | 104.1° | 109.5° |
| O4 | C25 | N6 | 123.9° | 120.3° |
| C27 | C26 | H36 | 104.1° | 109.4° |
| C27 | C26 | H37 | 104.1° | 109.5° |
| C26 | C27 | C28 | 109.1° | 120.0° |
| C26 | C27 | C29 | 126.8° | 119.9° |
| H36 | C26 | H37 | 109.5° | 109.4° |
| C28 | C27 | C29 | 122.0° | 120.1° |
| C27 | C28 | C30 | 119.9° | 120.1° |
| C27 | C28 | H38 | 120.0° | 120.0° |
| C27 | C29 | C31 | 119.7° | 120.0° |
| C27 | C29 | H39 | 120.1° | 120.0° |
| C30 | C28 | H38 | 120.1° | 119.9° |
| C28 | C30 | C32 | 119.1° | 119.9° |
| C28 | C30 | N5 | 116.1° | 120.0° |
| C31 | C29 | H39 | 120.1° | 120.0° |
| C29 | C31 | C32 | 119.4° | 120.0° |
| C29 | C31 | H40 | 120.3° | 120.0° |
| C32 | C30 | N5 | 124.6° | 120.1° |
| C30 | C32 | C31 | 119.8° | 119.9° |
| C30 | C32 | O5 | 120.4° | 120.0° |
| C30 | N5 | O6 | 123.0° | 120.0° |
| C30 | N5 | O7 | 121.4° | 120.0° |
| C32 | C31 | H40 | 120.3° | 120.0° |
| C31 | C32 | O5 | 119.7° | 120.1° |
| C32 | O5 | H41 | 109.5° | 114.0° |
| O6 | N5 | O7 | 115.4° | 120.0° |
| C33 | N6 | H42 | 119.4° | 121.8° |
| N6 | C33 | C34 | 108.9° | 108.5° |
| N6 | C33 | C35 | 107.6° | 109.6° |
| N6 | C33 | H43 | 111.2° | 109.6° |
| C33 | N6 | C25 | 121.1° | 116.5° |
| H42 | N6 | C25 | 119.4° | 121.7° |
| C34 | C33 | C35 | 107.8° | 109.6° |
| C34 | C33 | H43 | 111.0° | 109.6° |
| C33 | C34 | O8 | 115.4° | 120.4° |
| C33 | C34 | N7 | 123.0° | 119.1° |
| C35 | C33 | H43 | 110.0° | 109.9° |
| C33 | C35 | H44 | 109.5° | 109.5° |
| C33 | C35 | H45 | 109.4° | 109.5° |
| C33 | C35 | H46 | 109.5° | 109.4° |
| O8 | C34 | N7 | 121.6° | 120.5° |
| H44 | C35 | H45 | 109.5° | 109.5° |
| H44 | C35 | H46 | 109.4° | 109.5° |
| H45 | C35 | H46 | 109.5° | 109.5° |
| C36 | N7 | C37 | 121.2° | 122.5° |
| N7 | C36 | H47 | 109.5° | 109.4° |
| N7 | C36 | H48 | 109.5° | 109.5° |
| N7 | C36 | H49 | 109.5° | 109.5° |
| C36 | N7 | C34 | 121.6° | 122.6° |
| N7 | C37 | C38 | 115.8° | 108.8° |
| N7 | C37 | C39 | 112.4° | 108.9° |
| N7 | C37 | H50 | 103.9° | 108.7° |
| C37 | N7 | C34 | 116.8° | 114.9° |
| O9 | C38 | C37 | 119.1° | 118.0° |
| O9 | C38 | N8 | 120.4° | 118.1° |
| O10 | C41 | C40 | 98.1° | 109.2° |
| O10 | C41 | H54 | 115.4° | 109.3° |
| C41 | O10 | H55 | 109.5° | 114.0° |
| O10 | C41 | N8 | 103.9° | 109.2° |
| C38 | C37 | C39 | 116.8° | 110.8° |
| C38 | C37 | H50 | 102.9° | 109.9° |
| C37 | C38 | N8 | 119.6° | 123.8° |
| C37 | C39 | C40 | 103.0° | 109.0° |
| C39 | C37 | H50 | 102.5° | 109.8° |
| C37 | C39 | H51 | 111.1° | 109.6° |
| C37 | C39 | H52 | 111.1° | 109.6° |
| C39 | C40 | C41 | 115.8° | 109.2° |
| C39 | C40 | C42 | 121.3° | 109.5° |
| C40 | C39 | H51 | 111.0° | 109.5° |
| C40 | C39 | H52 | 111.1° | 109.5° |
| C39 | C40 | H53 | 100.3° | 109.5° |
| C41 | C40 | C42 | 113.4° | 109.5° |
| C41 | C40 | H53 | 100.4° | 109.5° |
| C40 | C41 | H54 | 114.2° | 109.2° |
| C40 | C41 | N8 | 110.4° | 110.8° |
| C42 | C40 | H53 | 100.4° | 109.5° |
| C40 | C42 | H56 | 109.5° | 109.5° |
| C40 | C42 | H57 | 109.4° | 109.5° |
| C40 | C42 | H58 | 109.5° | 109.5° |
| H47 | C36 | H48 | 109.5° | 109.5° |
| H47 | C36 | H49 | 109.4° | 109.5° |
| H48 | C36 | H49 | 109.5° | 109.5° |
| H51 | C39 | H52 | 109.5° | 109.6° |
| H54 | C41 | N8 | 113.4° | 109.2° |
| H56 | C42 | H57 | 109.5° | 109.5° |
| H56 | C42 | H58 | 109.5° | 109.5° |
| H57 | C42 | H58 | 109.5° | 109.5° |
| N8 | C43 | C44 | 105.2° | 109.8° |
| N8 | C43 | C45 | 112.1° | 109.4° |
| N8 | C43 | H59 | 107.4° | 109.5° |
| C43 | N8 | C38 | 118.9° | 118.3° |
| C43 | N8 | C41 | 116.4° | 118.0° |
| C44 | C43 | C45 | 117.2° | 109.4° |
| C44 | C43 | H59 | 107.3° | 109.4° |
| C43 | C44 | O11 | 116.3° | 120.5° |
| C43 | C44 | N9 | 121.7° | 118.9° |
| C45 | C43 | H59 | 107.2° | 109.4° |
| C43 | C45 | C46 | 115.0° | 109.5° |
| C43 | C45 | H60 | 108.1° | 109.5° |
| C43 | C45 | H61 | 108.1° | 109.5° |
| O11 | C44 | N9 | 120.9° | 120.5° |
| C46 | C45 | H60 | 108.1° | 109.4° |
| C46 | C45 | H61 | 108.0° | 109.5° |
| C45 | C46 | C47 | 108.2° | 109.5° |
| C45 | C46 | C48 | 109.4° | 109.5° |
| C45 | C46 | H62 | 109.6° | 109.5° |
| H60 | C45 | H61 | 109.5° | 109.4° |
| C47 | C46 | C48 | 110.6° | 109.5° |
| C47 | C46 | H62 | 109.7° | 109.4° |
| C46 | C47 | H63 | 109.5° | 109.5° |
| C46 | C47 | H64 | 109.5° | 109.5° |
| C46 | C47 | H65 | 109.5° | 109.5° |
| C48 | C46 | H62 | 109.3° | 109.4° |
| C46 | C48 | H66 | 109.5° | 109.4° |
| C46 | C48 | H67 | 109.5° | 109.5° |
| C46 | C48 | H68 | 109.5° | 109.4° |
| H63 | C47 | H64 | 109.4° | 109.4° |
| H63 | C47 | H65 | 109.5° | 109.4° |
| H64 | C47 | H65 | 109.5° | 109.5° |
| H66 | C48 | H67 | 109.5° | 109.5° |
| H66 | C48 | H68 | 109.5° | 109.5° |
| H67 | C48 | H68 | 109.5° | 109.5° |
| O12 | C50 | C49 | 119.6° | 120.6° |
| O12 | C50 | N1 | 125.1° | 120.6° |
| C50 | C49 | C51 | 108.7° | 109.7° |
| C50 | C49 | N9 | 109.6° | 108.8° |
| C50 | C49 | H70 | 110.2° | 109.6° |
| C49 | C50 | N1 | 115.2° | 118.8° |
| C49 | C51 | C52 | 112.1° | 109.5° |
| C51 | C49 | N9 | 107.4° | 109.6° |
| C51 | C49 | H70 | 109.5° | 109.6° |
| C49 | C51 | H71 | 108.8° | 109.5° |
| C49 | C51 | H72 | 108.8° | 109.4° |
| C51 | C52 | C53 | 131.5° | 120.0° |
| C52 | C51 | H71 | 108.8° | 109.5° |
| C52 | C51 | H72 | 108.8° | 109.5° |
| C51 | C52 | H73 | 114.3° | 120.1° |
| C49 | N9 | H69 | 118.6° | 122.5° |
| N9 | C49 | H70 | 111.3° | 109.6° |
| C49 | N9 | C44 | 122.8° | 115.1° |
| C52 | C53 | C54 | 117.2° | 120.0° |
| C53 | C52 | H73 | 114.3° | 120.0° |
| C52 | C53 | H74 | 121.4° | 120.0° |
| C54 | C53 | H74 | 121.4° | 120.0° |
| C53 | C54 | H75 | 109.5° | 109.4° |
| C53 | C54 | H76 | 109.5° | 109.5° |
| C53 | C54 | H77 | 109.5° | 109.5° |
| H69 | N9 | C44 | 118.6° | 122.5° |
| H71 | C51 | H72 | 109.5° | 109.5° |
| H75 | C54 | H76 | 109.4° | 109.4° |
| H75 | C54 | H77 | 109.5° | 109.5° |
| H76 | C54 | H77 | 109.5° | 109.5° |
| C38 | N8 | C41 | 123.0° | 123.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C5 | O2 | 55.0° | 60.0° |
| C16 | C15 | C6 | C5 | 118.9° | 120.0° |
| C16 | C15 | C6 | N2 | 120.8° | 120.0° |
| C16 | C15 | C5 | C4 | 58.2° | 60.0° |
| C16 | C15 | C5 | N2 | 120.9° | 120.0° |
| C16 | C15 | N2 | C8 | 17.9° | 120.0° |
| C16 | C15 | N2 | C10 | 168.6° | 60.2° |
| C16 | C15 | C5 | H8 | 175.8° | 179.9° |
| C16 | C15 | C6 | H9 | 180.0° | 180.0° |
| C16 | C15 | C6 | H10 | 60.0° | 59.9° |
| C16 | C15 | C6 | H11 | 60.0° | 60.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H19 | 120.0° | 119.9° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| O2 | C5 | C15 | C6 | 57.8° | 180.0° |
| O2 | C5 | C4 | C15 | 116.7° | 120.0° |
| O2 | C5 | C4 | H8 | 117.2° | 119.9° |
| O2 | C5 | C15 | H8 | 120.8° | 119.9° |
| O2 | C5 | C15 | N2 | 175.9° | 59.9° |
| O2 | C5 | C4 | H5 | 180.0° | 60.0° |
| O2 | C5 | C4 | H6 | 60.0° | 60.0° |
| O2 | C5 | C4 | H7 | 60.0° | 179.9° |
| C6 | C15 | C5 | C4 | 171.0° | 60.0° |
| C6 | C15 | C5 | N2 | 126.3° | 120.0° |
| C6 | C15 | N2 | C8 | 133.3° | 120.1° |
| C6 | C15 | N2 | C10 | 53.2° | 59.8° |
| C6 | C15 | C5 | H8 | 63.0° | 60.0° |
| C15 | C6 | H9 | H10 | 120.0° | 120.0° |
| C15 | C6 | H9 | H11 | 120.0° | 120.0° |
| C15 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C15 | C16 | H17 | 180.0° | 59.9° |
| C6 | C15 | C16 | H18 | 60.0° | 180.0° |
| C6 | C15 | C16 | H19 | 60.0° | 60.0° |
| C4 | C5 | C15 | H8 | 126.0° | 120.1° |
| C4 | C5 | C15 | N2 | 62.7° | 180.0° |
| C5 | C4 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | H5 | H7 | 120.0° | 119.9° |
| C5 | C4 | H6 | H7 | 120.0° | 119.9° |
| C4 | C5 | O2 | H20 | 180.0° | 60.0° |
| C5 | C15 | N2 | C8 | 103.1° | 0.0° |
| C5 | C15 | N2 | C10 | 70.4° | 179.8° |
| C15 | C5 | C4 | H5 | 63.3° | 60.0° |
| C15 | C5 | C4 | H6 | 56.7° | 180.0° |
| C15 | C5 | C4 | H7 | 176.7° | 60.0° |
| C5 | C15 | C6 | H9 | 61.1° | 60.0° |
| C5 | C15 | C6 | H10 | 58.9° | 179.9° |
| C5 | C15 | C6 | H11 | 178.9° | 60.0° |
| C5 | C15 | C16 | H17 | 61.1° | 180.0° |
| C5 | C15 | C16 | H18 | 178.9° | 60.0° |
| C5 | C15 | C16 | H19 | 58.9° | 60.1° |
| C15 | C5 | O2 | H20 | 55.7° | 60.0° |
| C15 | N2 | C8 | C10 | 174.2° | 179.9° |
| C15 | N2 | C8 | C7 | 178.5° | 180.0° |
| C15 | N2 | C10 | C12 | 5.3° | 0.2° |
| C15 | N2 | C10 | C9 | 178.1° | 179.9° |
| N2 | C15 | C5 | H8 | 63.3° | 60.0° |
| N2 | C15 | C6 | H9 | 59.2° | 60.0° |
| N2 | C15 | C6 | H10 | 179.2° | 60.0° |
| N2 | C15 | C6 | H11 | 60.9° | 180.0° |
| C15 | N2 | C8 | H12 | 1.5° | 0.0° |
| N2 | C15 | C16 | H17 | 56.1° | 60.0° |
| N2 | C15 | C16 | H18 | 63.9° | 60.0° |
| N2 | C15 | C16 | H19 | 176.1° | 179.9° |
| O1 | C3 | C2 | N3 | 178.9° | 180.0° |
| O1 | C3 | C2 | C1 | 64.2° | 62.7° |
| O1 | C3 | C2 | N1 | 58.0° | 57.3° |
| O1 | C3 | C2 | H3 | 179.1° | 177.2° |
| O1 | C3 | N3 | C17 | 5.5° | 165.7° |
| O1 | C3 | N3 | C18 | 177.1° | 14.4° |
| N2 | C8 | C7 | H12 | 180.0° | 180.0° |
| N2 | C8 | C7 | C1 | 179.9° | 180.0° |
| N2 | C8 | C7 | C9 | 3.0° | 0.2° |
| C8 | N2 | C10 | C12 | 179.8° | 179.9° |
| C8 | N2 | C10 | C9 | 3.6° | 0.0° |
| C10 | N2 | C8 | C7 | 4.2° | 0.1° |
| N2 | C10 | C9 | C7 | 1.8° | 0.1° |
| N2 | C10 | C12 | C9 | 176.3° | 180.0° |
| N2 | C10 | C12 | C14 | 179.4° | 179.9° |
| N2 | C10 | C9 | C11 | 177.9° | 179.8° |
| C10 | N2 | C8 | H12 | 175.7° | 179.8° |
| N2 | C10 | C12 | H14 | 0.6° | 0.0° |
| C8 | C7 | C1 | C9 | 176.4° | 179.8° |
| C8 | C7 | C9 | C10 | 0.6° | 0.2° |
| C8 | C7 | C1 | C2 | 87.0° | 70.1° |
| C8 | C7 | C9 | C11 | 179.8° | 179.8° |
| C8 | C7 | C1 | H1 | 33.5° | 169.9° |
| C8 | C7 | C1 | H2 | 152.4° | 49.9° |
| C3 | C2 | C1 | C7 | 56.0° | 177.6° |
| C3 | C2 | C1 | N1 | 129.4° | 119.8° |
| C3 | C2 | C1 | H3 | 115.7° | 120.1° |
| C3 | C2 | N1 | H3 | 122.7° | 120.0° |
| C3 | C2 | C1 | H1 | 64.5° | 62.4° |
| C3 | C2 | C1 | H2 | 176.6° | 57.6° |
| C3 | C2 | N1 | H4 | 103.2° | 104.2° |
| C2 | C3 | N3 | C17 | 175.7° | 14.3° |
| C2 | C3 | N3 | C18 | 1.8° | 165.7° |
| C3 | C2 | N1 | C50 | 76.7° | 75.9° |
| C1 | C7 | C9 | C10 | 177.7° | 180.0° |
| C7 | C1 | C2 | H1 | 120.6° | 120.0° |
| C7 | C1 | C2 | H2 | 120.6° | 120.0° |
| C7 | C1 | C2 | N1 | 174.6° | 62.6° |
| C1 | C7 | C9 | C11 | 2.7° | 0.0° |
| C7 | C1 | H1 | H2 | 118.2° | 120.1° |
| C7 | C1 | C2 | H3 | 59.7° | 57.5° |
| C1 | C7 | C8 | H12 | 0.1° | 0.0° |
| C7 | C9 | C10 | C12 | 179.1° | 179.9° |
| C7 | C9 | C10 | C11 | 179.7° | 180.0° |
| C9 | C7 | C1 | C2 | 96.6° | 109.6° |
| C7 | C9 | C11 | C13 | 179.3° | 180.0° |
| C9 | C7 | C1 | H1 | 142.9° | 10.3° |
| C9 | C7 | C1 | H2 | 24.0° | 130.4° |
| C9 | C7 | C8 | H12 | 177.0° | 179.8° |
| C7 | C9 | C11 | H13 | 0.7° | 0.0° |
| C10 | C12 | C14 | H14 | 180.0° | 179.9° |
| C12 | C10 | C9 | C11 | 0.6° | 0.2° |
| C10 | C12 | C14 | C13 | 5.5° | 0.4° |
| C10 | C12 | C14 | H16 | 174.5° | 180.0° |
| C9 | C10 | C12 | C14 | 3.1° | 0.0° |
| C10 | C9 | C11 | C13 | 0.3° | 0.1° |
| C10 | C9 | C11 | H13 | 179.7° | 180.0° |
| C9 | C10 | C12 | H14 | 176.9° | 179.9° |
| C1 | C2 | N1 | H3 | 113.7° | 120.1° |
| C2 | C1 | H1 | H2 | 118.3° | 120.0° |
| C1 | C2 | N1 | H4 | 20.4° | 135.8° |
| C1 | C2 | C3 | N3 | 116.9° | 117.4° |
| C1 | C2 | N1 | C50 | 159.6° | 44.1° |
| N1 | C2 | C1 | H1 | 64.9° | 57.4° |
| N1 | C2 | C1 | H2 | 54.0° | 177.3° |
| C2 | N1 | H4 | C50 | 180.0° | 179.9° |
| C2 | N1 | C50 | O12 | 1.4° | 1.2° |
| C2 | N1 | C50 | C49 | 175.3° | 178.9° |
| N1 | C2 | C3 | N3 | 120.8° | 122.7° |
| C12 | C14 | C13 | H16 | 180.0° | 179.6° |
| C12 | C14 | C13 | C11 | 5.4° | 0.6° |
| C12 | C14 | C13 | H15 | 174.6° | 179.8° |
| C9 | C11 | C13 | C14 | 2.6° | 0.3° |
| C9 | C11 | C13 | H13 | 180.0° | 180.0° |
| C9 | C11 | C13 | H15 | 177.4° | 180.0° |
| C14 | C13 | C11 | H15 | 180.0° | 179.7° |
| C14 | C13 | C11 | H13 | 177.5° | 179.6° |
| C13 | C14 | C12 | H14 | 174.4° | 179.7° |
| C11 | C13 | C14 | H16 | 174.6° | 179.8° |
| H1 | C1 | C2 | H3 | 179.8° | 177.5° |
| H2 | C1 | C2 | H3 | 60.9° | 62.6° |
| H3 | C2 | N1 | H4 | 134.1° | 15.7° |
| H3 | C2 | C3 | N3 | 2.0° | 2.7° |
| H3 | C2 | N1 | C50 | 45.9° | 164.2° |
| H4 | N1 | C50 | O12 | 178.6° | 178.9° |
| H4 | N1 | C50 | C49 | 4.7° | 1.0° |
| H5 | C4 | H6 | H7 | 120.0° | 120.1° |
| H5 | C4 | C5 | H8 | 62.8° | 180.0° |
| H6 | C4 | C5 | H8 | 177.2° | 59.9° |
| H7 | C4 | C5 | H8 | 57.2° | 60.0° |
| H8 | C5 | O2 | H20 | 64.2° | 180.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H13 | C11 | C13 | H15 | 2.5° | 0.0° |
| H14 | C12 | C14 | H16 | 5.6° | 0.1° |
| H15 | C13 | C14 | H16 | 5.4° | 0.1° |
| H17 | C16 | H18 | H19 | 120.0° | 120.1° |
| C17 | N3 | C18 | C3 | 177.7° | 180.0° |
| N3 | C17 | H21 | H22 | 120.0° | 120.0° |
| N3 | C17 | H21 | H23 | 120.0° | 120.0° |
| N3 | C17 | H22 | H23 | 120.0° | 120.0° |
| C17 | N3 | C18 | C19 | 72.8° | 146.7° |
| C17 | N3 | C18 | C23 | 61.4° | 93.4° |
| C17 | N3 | C18 | H24 | 174.8° | 26.5° |
| C18 | N3 | C17 | H21 | 180.0° | 114.8° |
| C18 | N3 | C17 | H22 | 60.0° | 5.1° |
| C18 | N3 | C17 | H23 | 60.0° | 125.1° |
| N3 | C18 | C19 | C23 | 127.7° | 119.6° |
| N3 | C18 | C19 | H24 | 112.9° | 120.1° |
| N3 | C18 | C23 | H24 | 113.7° | 119.9° |
| N3 | C18 | C19 | C20 | 168.1° | 53.1° |
| N3 | C18 | C19 | H25 | 47.5° | 66.8° |
| N3 | C18 | C19 | H26 | 71.2° | 173.2° |
| N3 | C18 | C23 | O3 | 100.1° | 28.4° |
| N3 | C18 | C23 | N4 | 71.6° | 151.6° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
| H21 | C17 | N3 | C3 | 2.3° | 65.2° |
| H22 | C17 | N3 | C3 | 122.2° | 174.9° |
| H23 | C17 | N3 | C3 | 117.8° | 54.9° |
| C19 | C18 | C23 | H24 | 119.5° | 120.2° |
| C18 | C19 | C20 | H25 | 120.6° | 120.0° |
| C18 | C19 | C20 | H26 | 120.6° | 120.1° |
| C18 | C19 | H25 | H26 | 118.1° | 120.0° |
| C18 | C19 | C20 | C21 | 54.6° | 175.0° |
| C18 | C19 | C20 | C22 | 179.0° | 65.0° |
| C18 | C19 | C20 | H27 | 66.8° | 55.0° |
| C19 | C18 | C23 | O3 | 26.7° | 148.3° |
| C19 | C18 | N3 | C3 | 104.9° | 33.3° |
| C19 | C18 | C23 | N4 | 161.6° | 31.7° |
| C23 | C18 | C19 | C20 | 64.2° | 172.8° |
| C23 | C18 | C19 | H25 | 175.2° | 52.8° |
| C23 | C18 | C19 | H26 | 56.4° | 67.2° |
| C18 | C23 | O3 | N4 | 171.7° | 180.0° |
| C18 | C23 | N4 | C24 | 174.8° | 179.3° |
| C18 | C23 | N4 | H34 | 5.2° | 0.8° |
| C23 | C18 | N3 | C3 | 120.9° | 86.6° |
| H24 | C18 | C19 | C20 | 55.3° | 67.0° |
| H24 | C18 | C19 | H25 | 65.4° | 173.0° |
| H24 | C18 | C19 | H26 | 175.9° | 53.0° |
| H24 | C18 | C23 | O3 | 146.2° | 91.5° |
| H24 | C18 | N3 | C3 | 7.6° | 153.4° |
| H24 | C18 | C23 | N4 | 42.1° | 88.5° |
| C20 | C19 | H25 | H26 | 118.1° | 120.0° |
| C19 | C20 | C21 | C22 | 120.3° | 120.0° |
| C19 | C20 | C21 | H27 | 121.7° | 120.0° |
| C19 | C20 | C22 | H27 | 115.2° | 120.0° |
| C19 | C20 | C21 | H28 | 180.0° | 60.0° |
| C19 | C20 | C21 | H29 | 60.0° | 180.0° |
| C19 | C20 | C21 | H30 | 60.0° | 60.0° |
| C19 | C20 | C22 | H31 | 180.0° | 60.0° |
| C19 | C20 | C22 | H32 | 60.0° | 180.0° |
| C19 | C20 | C22 | H33 | 60.0° | 60.0° |
| H25 | C19 | C20 | C21 | 66.0° | 55.0° |
| H25 | C19 | C20 | C22 | 58.4° | 175.0° |
| H25 | C19 | C20 | H27 | 172.6° | 65.0° |
| H26 | C19 | C20 | C21 | 175.2° | 65.0° |
| H26 | C19 | C20 | C22 | 60.4° | 55.1° |
| H26 | C19 | C20 | H27 | 53.8° | 175.0° |
| C21 | C20 | C22 | H27 | 118.5° | 119.9° |
| C20 | C21 | H28 | H29 | 120.0° | 120.0° |
| C20 | C21 | H28 | H30 | 120.0° | 120.0° |
| C20 | C21 | H29 | H30 | 120.0° | 120.0° |
| C21 | C20 | C22 | H31 | 53.7° | 180.0° |
| C21 | C20 | C22 | H32 | 66.3° | 60.0° |
| C21 | C20 | C22 | H33 | 173.7° | 60.0° |
| C22 | C20 | C21 | H28 | 59.8° | 60.0° |
| C22 | C20 | C21 | H29 | 179.8° | 60.0° |
| C22 | C20 | C21 | H30 | 60.3° | 179.9° |
| C20 | C22 | H31 | H32 | 120.0° | 120.0° |
| C20 | C22 | H31 | H33 | 120.0° | 120.0° |
| C20 | C22 | H32 | H33 | 120.0° | 120.0° |
| H27 | C20 | C21 | H28 | 58.3° | 180.0° |
| H27 | C20 | C21 | H29 | 61.7° | 60.0° |
| H27 | C20 | C21 | H30 | 178.3° | 60.0° |
| H27 | C20 | C22 | H31 | 64.8° | 60.0° |
| H27 | C20 | C22 | H32 | 175.2° | 60.0° |
| H27 | C20 | C22 | H33 | 55.2° | 180.0° |
| H28 | C21 | H29 | H30 | 120.0° | 120.0° |
| H31 | C22 | H32 | H33 | 120.0° | 119.9° |
| O3 | C23 | N4 | C24 | 14.3° | 0.7° |
| O3 | C23 | N4 | H34 | 165.7° | 179.2° |
| C24 | N4 | H34 | C23 | 180.0° | 179.9° |
| N4 | C24 | C25 | C26 | 95.0° | 119.6° |
| N4 | C24 | C25 | H35 | 135.3° | 119.8° |
| N4 | C24 | C26 | H35 | 113.6° | 120.5° |
| N4 | C24 | C25 | O4 | 134.7° | 27.0° |
| N4 | C24 | C26 | C27 | 76.8° | 65.0° |
| N4 | C24 | C26 | H36 | 45.8° | 55.0° |
| N4 | C24 | C26 | H37 | 160.5° | 175.0° |
| N4 | C24 | C25 | N6 | 44.9° | 153.0° |
| H34 | N4 | C24 | C25 | 60.8° | 63.3° |
| H34 | N4 | C24 | C26 | 52.0° | 56.4° |
| H34 | N4 | C24 | H35 | 164.9° | 176.9° |
| C25 | C24 | C26 | H35 | 129.0° | 120.5° |
| C24 | C25 | O4 | N6 | 179.6° | 180.0° |
| C25 | C24 | C26 | C27 | 165.8° | 176.0° |
| C25 | C24 | C26 | H36 | 71.6° | 64.0° |
| C25 | C24 | C26 | H37 | 43.1° | 56.0° |
| C24 | C25 | N6 | C33 | 177.6° | 178.5° |
| C24 | C25 | N6 | H42 | 2.4° | 1.5° |
| C25 | C24 | N4 | C23 | 119.2° | 116.6° |
| C26 | C24 | C25 | O4 | 130.3° | 92.6° |
| C24 | C26 | C27 | H36 | 122.7° | 120.0° |
| C24 | C26 | C27 | H37 | 122.6° | 120.0° |
| C24 | C26 | H36 | H37 | 110.9° | 120.0° |
| C24 | C26 | C27 | C28 | 127.7° | 90.0° |
| C24 | C26 | C27 | C29 | 36.0° | 90.3° |
| C26 | C24 | N4 | C23 | 128.0° | 123.7° |
| C26 | C24 | C25 | N6 | 50.1° | 87.3° |
| H35 | C24 | C25 | O4 | 0.6° | 146.8° |
| H35 | C24 | C26 | C27 | 36.8° | 55.5° |
| H35 | C24 | C26 | H36 | 159.4° | 175.5° |
| H35 | C24 | C26 | H37 | 85.9° | 64.5° |
| H35 | C24 | N4 | C23 | 15.1° | 3.1° |
| H35 | C24 | C25 | N6 | 179.9° | 33.3° |
| O4 | C25 | N6 | C33 | 2.8° | 1.5° |
| O4 | C25 | N6 | H42 | 177.2° | 178.5° |
| C27 | C26 | H36 | H37 | 110.9° | 120.0° |
| C26 | C27 | C28 | C29 | 164.6° | 179.8° |
| C26 | C27 | C28 | C30 | 165.2° | 180.0° |
| C26 | C27 | C28 | H38 | 14.7° | 0.0° |
| C26 | C27 | C29 | C31 | 164.1° | 180.0° |
| C26 | C27 | C29 | H39 | 15.9° | 0.0° |
| H36 | C26 | C27 | C28 | 5.1° | 30.0° |
| H36 | C26 | C27 | C29 | 158.6° | 149.7° |
| H37 | C26 | C27 | C28 | 109.7° | 150.0° |
| H37 | C26 | C27 | C29 | 86.7° | 29.8° |
| C27 | C28 | C30 | H38 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 2.3° | 0.2° |
| C28 | C27 | C29 | H39 | 177.7° | 179.8° |
| C27 | C28 | C30 | C32 | 1.0° | 0.1° |
| C27 | C28 | C30 | N5 | 178.0° | 180.0° |
| C29 | C27 | C28 | C30 | 0.6° | 0.3° |
| C29 | C27 | C28 | H38 | 179.3° | 179.8° |
| C27 | C29 | C31 | H39 | 180.0° | 180.0° |
| C27 | C29 | C31 | C32 | 2.2° | 0.1° |
| C27 | C29 | C31 | H40 | 177.7° | 180.0° |
| C28 | C30 | C32 | N5 | 176.7° | 179.9° |
| C28 | C30 | C32 | C31 | 1.1° | 0.2° |
| C28 | C30 | C32 | O5 | 178.0° | 180.0° |
| C28 | C30 | N5 | O6 | 168.4° | 0.0° |
| C28 | C30 | N5 | O7 | 6.1° | 180.0° |
| H38 | C28 | C30 | C32 | 179.0° | 180.0° |
| H38 | C28 | C30 | N5 | 2.0° | 0.0° |
| C29 | C31 | C32 | C30 | 0.6° | 0.3° |
| C29 | C31 | C32 | H40 | 180.0° | 179.9° |
| C29 | C31 | C32 | O5 | 179.7° | 179.9° |
| H39 | C29 | C31 | C32 | 177.7° | 179.9° |
| H39 | C29 | C31 | H40 | 2.3° | 0.0° |
| C30 | C32 | C31 | O5 | 179.1° | 179.8° |
| C30 | C32 | C31 | H40 | 179.4° | 179.8° |
| C30 | C32 | O5 | H41 | 4.7° | 90.1° |
| C32 | C30 | N5 | O6 | 14.8° | 180.0° |
| C32 | C30 | N5 | O7 | 170.7° | 0.0° |
| N5 | C30 | C32 | C31 | 177.8° | 179.7° |
| N5 | C30 | C32 | O5 | 1.3° | 0.1° |
| C30 | N5 | O6 | O7 | 174.8° | 180.0° |
| C31 | C32 | O5 | H41 | 176.2° | 89.7° |
| H40 | C31 | C32 | O5 | 0.3° | 0.0° |
| C33 | N6 | H42 | C25 | 180.0° | 180.0° |
| N6 | C33 | C34 | C35 | 116.5° | 119.7° |
| N6 | C33 | C34 | H43 | 122.8° | 119.6° |
| N6 | C33 | C35 | H43 | 121.4° | 120.5° |
| N6 | C33 | C34 | O8 | 26.3° | 2.6° |
| N6 | C33 | C35 | H44 | 180.0° | 70.0° |
| N6 | C33 | C35 | H45 | 60.0° | 169.9° |
| N6 | C33 | C35 | H46 | 60.0° | 50.0° |
| N6 | C33 | C34 | N7 | 155.8° | 177.4° |
| H42 | N6 | C33 | C34 | 14.1° | 70.2° |
| H42 | N6 | C33 | C35 | 102.6° | 170.1° |
| H42 | N6 | C33 | H43 | 136.8° | 49.5° |
| C34 | C33 | C35 | H43 | 121.2° | 120.5° |
| C33 | C34 | O8 | N7 | 178.0° | 180.0° |
| C34 | C33 | C35 | H44 | 62.6° | 49.0° |
| C34 | C33 | C35 | H45 | 177.4° | 71.1° |
| C34 | C33 | C35 | H46 | 57.4° | 169.0° |
| C33 | C34 | N7 | C36 | 1.3° | 3.0° |
| C33 | C34 | N7 | C37 | 172.1° | 177.0° |
| C34 | C33 | N6 | C25 | 165.9° | 109.8° |
| C35 | C33 | C34 | O8 | 90.3° | 117.1° |
| C33 | C35 | H44 | H45 | 120.0° | 120.0° |
| C33 | C35 | H44 | H46 | 120.0° | 119.9° |
| C33 | C35 | H45 | H46 | 120.0° | 119.9° |
| C35 | C33 | N6 | C25 | 77.4° | 9.9° |
| C35 | C33 | C34 | N7 | 87.7° | 62.9° |
| H43 | C33 | C34 | O8 | 149.1° | 122.3° |
| H43 | C33 | C35 | H44 | 58.7° | 169.5° |
| H43 | C33 | C35 | H45 | 61.3° | 49.5° |
| H43 | C33 | C35 | H46 | 178.6° | 70.5° |
| H43 | C33 | N6 | C25 | 43.2° | 130.5° |
| H43 | C33 | C34 | N7 | 33.0° | 57.8° |
| O8 | C34 | N7 | C36 | 179.1° | 176.9° |
| O8 | C34 | N7 | C37 | 5.7° | 3.0° |
| H44 | C35 | H45 | H46 | 120.0° | 120.0° |
| C36 | N7 | C37 | C34 | 173.4° | 180.0° |
| C36 | N7 | C37 | C38 | 128.8° | 107.5° |
| C36 | N7 | C37 | C39 | 93.2° | 13.3° |
| N7 | C36 | H47 | H48 | 120.0° | 120.0° |
| N7 | C36 | H47 | H49 | 120.0° | 120.0° |
| N7 | C36 | H48 | H49 | 120.0° | 120.1° |
| C36 | N7 | C37 | H50 | 16.9° | 132.9° |
| N7 | C37 | C38 | O9 | 28.1° | 46.9° |
| N7 | C37 | C38 | C39 | 136.1° | 119.6° |
| N7 | C37 | C38 | H50 | 112.6° | 118.9° |
| N7 | C37 | C39 | H50 | 110.9° | 118.9° |
| N7 | C37 | C39 | C40 | 178.0° | 165.3° |
| C37 | N7 | C36 | H47 | 180.0° | 174.5° |
| C37 | N7 | C36 | H48 | 60.0° | 65.5° |
| C37 | N7 | C36 | H49 | 60.0° | 54.6° |
| N7 | C37 | C39 | H51 | 59.1° | 74.8° |
| N7 | C37 | C39 | H52 | 63.0° | 45.4° |
| N7 | C37 | C38 | N8 | 141.7° | 133.2° |
| O9 | C38 | C37 | N8 | 169.7° | 179.9° |
| O9 | C38 | C37 | C39 | 164.1° | 166.5° |
| O9 | C38 | C37 | H50 | 84.5° | 71.9° |
| O9 | C38 | N8 | C43 | 4.5° | 1.2° |
| O9 | C38 | N8 | C41 | 168.8° | 178.9° |
| O10 | C41 | C40 | C39 | 66.6° | 69.9° |
| O10 | C41 | C40 | H54 | 122.6° | 119.4° |
| O10 | C41 | C40 | N8 | 108.2° | 120.2° |
| O10 | C41 | C40 | C42 | 146.5° | 170.2° |
| O10 | C41 | C40 | H53 | 40.3° | 50.1° |
| O10 | C41 | H54 | N8 | 119.8° | 119.3° |
| O10 | C41 | N8 | C43 | 86.5° | 77.5° |
| O10 | C41 | N8 | C38 | 108.8° | 102.4° |
| C38 | C37 | C39 | H50 | 111.6° | 121.6° |
| C38 | C37 | C39 | C40 | 44.5° | 45.7° |
| C38 | C37 | C39 | H51 | 163.4° | 165.6° |
| C38 | C37 | C39 | H52 | 74.5° | 74.1° |
| C37 | C38 | N8 | C43 | 174.1° | 178.9° |
| C38 | C37 | N7 | C34 | 57.8° | 72.5° |
| C37 | C38 | N8 | C41 | 21.6° | 1.0° |
| C37 | C39 | C40 | H51 | 119.0° | 119.9° |
| C37 | C39 | C40 | H52 | 119.0° | 119.9° |
| C37 | C39 | C40 | C41 | 63.4° | 65.8° |
| C37 | C39 | C40 | C42 | 80.8° | 54.1° |
| C37 | C39 | H51 | H52 | 123.0° | 120.3° |
| C37 | C39 | C40 | H53 | 170.3° | 174.2° |
| C39 | C37 | N7 | C34 | 80.1° | 166.8° |
| C39 | C37 | C38 | N8 | 5.6° | 13.5° |
| C39 | C40 | C41 | C42 | 146.9° | 119.9° |
| C39 | C40 | C41 | H53 | 106.9° | 120.0° |
| C39 | C40 | C42 | H53 | 108.9° | 120.1° |
| C40 | C39 | C37 | H50 | 67.1° | 75.9° |
| C40 | C39 | H51 | H52 | 122.9° | 120.1° |
| C39 | C40 | C41 | H54 | 170.8° | 170.7° |
| C39 | C40 | C42 | H56 | 180.0° | 60.0° |
| C39 | C40 | C42 | H57 | 60.0° | 180.0° |
| C39 | C40 | C42 | H58 | 60.0° | 60.0° |
| C39 | C40 | C41 | N8 | 41.6° | 50.4° |
| C41 | C40 | C42 | H53 | 106.2° | 120.1° |
| C41 | C40 | C39 | H51 | 177.6° | 174.3° |
| C41 | C40 | C39 | H52 | 55.6° | 54.1° |
| C40 | C41 | H54 | N8 | 127.6° | 121.3° |
| C40 | C41 | O10 | H55 | 180.0° | 174.8° |
| C41 | C40 | C42 | H56 | 35.1° | 179.8° |
| C41 | C40 | C42 | H57 | 84.9° | 60.2° |
| C41 | C40 | C42 | H58 | 155.1° | 59.8° |
| C40 | C41 | N8 | C43 | 169.1° | 162.2° |
| C40 | C41 | N8 | C38 | 4.5° | 17.9° |
| C42 | C40 | C39 | H51 | 38.2° | 65.8° |
| C42 | C40 | C39 | H52 | 160.3° | 174.0° |
| C42 | C40 | C41 | H54 | 23.8° | 50.8° |
| C40 | C42 | H56 | H57 | 120.0° | 120.0° |
| C40 | C42 | H56 | H58 | 120.0° | 120.0° |
| C40 | C42 | H57 | H58 | 120.0° | 120.0° |
| C42 | C40 | C41 | N8 | 105.3° | 69.6° |
| H47 | C36 | H48 | H49 | 120.0° | 120.0° |
| H47 | C36 | N7 | C34 | 7.0° | 5.5° |
| H48 | C36 | N7 | C34 | 113.0° | 114.5° |
| H49 | C36 | N7 | C34 | 126.9° | 125.5° |
| H50 | C37 | C39 | H51 | 51.9° | 44.0° |
| H50 | C37 | C39 | H52 | 173.9° | 164.3° |
| H50 | C37 | N7 | C34 | 169.8° | 47.2° |
| H50 | C37 | C38 | N8 | 105.8° | 108.0° |
| H51 | C39 | C40 | H53 | 70.7° | 54.3° |
| H52 | C39 | C40 | H53 | 51.3° | 65.9° |
| H53 | C40 | C41 | H54 | 82.4° | 69.3° |
| H53 | C40 | C42 | H56 | 71.1° | 60.1° |
| H53 | C40 | C42 | H57 | 168.9° | 59.9° |
| H53 | C40 | C42 | H58 | 48.9° | 179.9° |
| H53 | C40 | C41 | N8 | 148.5° | 170.4° |
| H54 | C41 | O10 | H55 | 58.3° | 55.4° |
| H54 | C41 | N8 | C43 | 39.6° | 41.9° |
| H54 | C41 | N8 | C38 | 125.1° | 138.2° |
| H55 | O10 | C41 | N8 | 66.6° | 64.0° |
| H56 | C42 | H57 | H58 | 120.0° | 120.0° |
| N8 | C43 | C44 | C45 | 125.3° | 120.1° |
| N8 | C43 | C44 | H59 | 114.2° | 120.1° |
| N8 | C43 | C45 | H59 | 117.6° | 119.9° |
| N8 | C43 | C44 | O11 | 146.7° | 12.2° |
| N8 | C43 | C45 | C46 | 63.6° | 55.7° |
| N8 | C43 | C45 | H60 | 57.3° | 175.6° |
| N8 | C43 | C45 | H61 | 175.7° | 64.4° |
| C43 | N8 | C38 | C41 | 164.3° | 179.9° |
| N8 | C43 | C44 | N9 | 44.7° | 167.7° |
| C44 | C43 | C45 | H59 | 120.6° | 119.7° |
| C43 | C44 | O11 | N9 | 168.6° | 180.0° |
| C44 | C43 | C45 | C46 | 174.6° | 64.7° |
| C44 | C43 | C45 | H60 | 64.6° | 55.3° |
| C44 | C43 | C45 | H61 | 53.8° | 175.3° |
| C43 | C44 | N9 | C49 | 165.0° | 175.3° |
| C43 | C44 | N9 | H69 | 15.1° | 4.7° |
| C44 | C43 | N8 | C38 | 103.0° | 42.1° |
| C44 | C43 | N8 | C41 | 91.7° | 138.0° |
| C45 | C43 | C44 | O11 | 21.4° | 132.4° |
| C43 | C45 | C46 | H60 | 120.8° | 120.0° |
| C43 | C45 | C46 | H61 | 120.8° | 120.0° |
| C43 | C45 | H60 | H61 | 117.5° | 120.0° |
| C43 | C45 | C46 | C47 | 168.8° | 76.3° |
| C43 | C45 | C46 | C48 | 70.6° | 163.7° |
| C43 | C45 | C46 | H62 | 49.3° | 43.7° |
| C45 | C43 | N8 | C38 | 128.6° | 78.0° |
| C45 | C43 | N8 | C41 | 36.7° | 101.9° |
| C45 | C43 | C44 | N9 | 170.1° | 47.6° |
| H59 | C43 | C44 | O11 | 99.1° | 107.9° |
| H59 | C43 | C45 | C46 | 54.0° | 175.6° |
| H59 | C43 | C45 | H60 | 174.8° | 64.5° |
| H59 | C43 | C45 | H61 | 66.8° | 55.5° |
| H59 | C43 | N8 | C38 | 11.2° | 162.2° |
| H59 | C43 | N8 | C41 | 154.2° | 17.9° |
| H59 | C43 | C44 | N9 | 69.4° | 72.1° |
| O11 | C44 | N9 | C49 | 3.0° | 4.7° |
| O11 | C44 | N9 | H69 | 176.9° | 175.3° |
| C46 | C45 | H60 | H61 | 117.5° | 120.0° |
| C45 | C46 | C47 | C48 | 119.8° | 120.0° |
| C45 | C46 | C47 | H62 | 119.5° | 120.0° |
| C45 | C46 | C48 | H62 | 120.0° | 120.0° |
| C45 | C46 | C47 | H63 | 180.0° | 55.9° |
| C45 | C46 | C47 | H64 | 60.0° | 175.9° |
| C45 | C46 | C47 | H65 | 60.0° | 64.0° |
| C45 | C46 | C48 | H66 | 180.0° | 60.0° |
| C45 | C46 | C48 | H67 | 60.0° | 180.0° |
| C45 | C46 | C48 | H68 | 60.0° | 60.0° |
| H60 | C45 | C46 | C47 | 48.0° | 43.7° |
| H60 | C45 | C46 | C48 | 168.6° | 76.3° |
| H60 | C45 | C46 | H62 | 71.5° | 163.7° |
| H61 | C45 | C46 | C47 | 70.4° | 163.7° |
| H61 | C45 | C46 | C48 | 50.2° | 43.6° |
| H61 | C45 | C46 | H62 | 170.1° | 76.3° |
| C47 | C46 | C48 | H62 | 120.9° | 120.0° |
| C46 | C47 | H63 | H64 | 120.0° | 120.0° |
| C46 | C47 | H63 | H65 | 120.0° | 120.0° |
| C46 | C47 | H64 | H65 | 120.0° | 120.1° |
| C47 | C46 | C48 | H66 | 60.8° | 180.0° |
| C47 | C46 | C48 | H67 | 59.2° | 60.0° |
| C47 | C46 | C48 | H68 | 179.1° | 60.0° |
| C48 | C46 | C47 | H63 | 60.2° | 64.1° |
| C48 | C46 | C47 | H64 | 179.8° | 55.8° |
| C48 | C46 | C47 | H65 | 59.8° | 175.9° |
| C46 | C48 | H66 | H67 | 120.0° | 120.0° |
| C46 | C48 | H66 | H68 | 120.0° | 120.0° |
| C46 | C48 | H67 | H68 | 120.0° | 120.0° |
| H62 | C46 | C47 | H63 | 60.4° | 175.9° |
| H62 | C46 | C47 | H64 | 59.5° | 64.1° |
| H62 | C46 | C47 | H65 | 179.5° | 56.0° |
| H62 | C46 | C48 | H66 | 60.0° | 60.0° |
| H62 | C46 | C48 | H67 | 180.0° | 60.0° |
| H62 | C46 | C48 | H68 | 60.0° | 180.0° |
| H63 | C47 | H64 | H65 | 120.0° | 119.9° |
| H66 | C48 | H67 | H68 | 120.0° | 120.1° |
| O12 | C50 | C49 | N1 | 176.9° | 179.9° |
| O12 | C50 | C49 | C51 | 50.8° | 105.4° |
| O12 | C50 | C49 | N9 | 66.3° | 14.4° |
| O12 | C50 | C49 | H70 | 170.9° | 134.2° |
| C50 | C49 | C51 | N9 | 118.5° | 119.3° |
| C50 | C49 | C51 | H70 | 120.5° | 120.4° |
| C50 | C49 | C51 | C52 | 176.7° | 174.0° |
| C50 | C49 | N9 | H70 | 122.2° | 119.9° |
| C50 | C49 | N9 | H69 | 68.5° | 58.3° |
| C50 | C49 | C51 | H71 | 62.9° | 65.9° |
| C50 | C49 | C51 | H72 | 56.3° | 54.1° |
| C50 | C49 | N9 | C44 | 111.5° | 121.8° |
| C49 | C51 | C52 | H71 | 120.4° | 120.1° |
| C49 | C51 | C52 | H72 | 120.4° | 119.9° |
| C51 | C49 | N9 | H70 | 119.9° | 120.3° |
| C49 | C51 | C52 | C53 | 114.2° | 121.0° |
| C51 | C49 | N9 | H69 | 49.4° | 61.6° |
| C49 | C51 | H71 | H72 | 118.8° | 120.0° |
| C49 | C51 | C52 | H73 | 65.7° | 59.0° |
| C51 | C49 | C50 | N1 | 132.3° | 74.7° |
| C51 | C49 | N9 | C44 | 130.6° | 118.3° |
| C52 | C51 | C49 | N9 | 64.8° | 66.6° |
| C51 | C52 | C53 | H73 | 180.0° | 180.0° |
| C51 | C52 | C53 | C54 | 173.8° | 175.0° |
| C52 | C51 | C49 | H70 | 56.2° | 53.6° |
| C52 | C51 | H71 | H72 | 118.8° | 120.0° |
| C51 | C52 | C53 | H74 | 6.2° | 5.0° |
| C49 | N9 | H69 | C44 | 180.0° | 180.0° |
| N9 | C49 | C51 | H71 | 55.6° | 53.4° |
| N9 | C49 | C51 | H72 | 174.8° | 173.4° |
| N9 | C49 | C50 | N1 | 110.6° | 165.5° |
| C52 | C53 | C54 | H74 | 180.0° | 179.9° |
| C53 | C52 | C51 | H71 | 6.1° | 1.0° |
| C53 | C52 | C51 | H72 | 125.3° | 119.0° |
| C52 | C53 | C54 | H75 | 180.0° | 180.0° |
| C52 | C53 | C54 | H76 | 60.0° | 60.1° |
| C52 | C53 | C54 | H77 | 60.0° | 59.9° |
| C54 | C53 | C52 | H73 | 6.2° | 5.1° |
| C53 | C54 | H75 | H76 | 120.0° | 119.9° |
| C53 | C54 | H75 | H77 | 120.0° | 120.0° |
| C53 | C54 | H76 | H77 | 120.0° | 120.0° |
| H69 | N9 | C49 | H70 | 169.2° | 178.1° |
| H70 | C49 | C51 | H71 | 176.6° | 173.7° |
| H70 | C49 | C51 | H72 | 64.2° | 66.3° |
| H70 | C49 | C50 | N1 | 12.2° | 45.6° |
| H70 | C49 | N9 | C44 | 10.7° | 1.9° |
| H71 | C51 | C52 | H73 | 173.9° | 179.1° |
| H72 | C51 | C52 | H73 | 54.7° | 60.9° |
| H73 | C52 | C53 | H74 | 173.8° | 175.0° |
| H74 | C53 | C54 | H75 | 0.0° | 0.0° |
| H74 | C53 | C54 | H76 | 120.0° | 120.0° |
| H74 | C53 | C54 | H77 | 120.0° | 120.0° |
| H75 | C54 | H76 | H77 | 120.0° | 120.1° |
