PRD_000266
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.40Å | |
| O2 | C2 | sing | 1.45Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | C12 | sing | 1.47Å | 1.46Å | |
| N4 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.54Å | 1.54Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.55Å | 1.46Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.50Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | C17 | sing | 1.47Å | 1.45Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | H31 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| N6 | C26 | sing | 1.46Å | 1.45Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.22Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | N7 | sing | 1.46Å | 1.45Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C34 | O7 | sing | 1.43Å | 1.44Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| N7 | H50 | sing | 0.97Å | 1.00Å | |
| O7 | H51 | sing | 0.97Å | 0.95Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.55Å | |
| C36 | C40 | sing | 1.51Å | 1.51Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.51Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C38 | H56 | sing | 1.09Å | 1.10Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C39 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| C39 | H61 | sing | 1.09Å | 1.10Å | |
| C40 | O8 | doub | 1.21Å | 1.24Å | |
| N8 | C41 | sing | 1.46Å | 1.47Å | |
| N8 | H62 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H63 | sing | 1.09Å | 1.10Å | |
| C42 | O9 | doub | 1.21Å | 1.22Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| C43 | C45 | sing | 1.53Å | 1.51Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C44 | C46 | sing | 1.53Å | 1.51Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| C45 | H69 | sing | 1.09Å | 1.10Å | |
| C46 | H70 | sing | 1.09Å | 1.10Å | |
| C46 | H71 | sing | 1.09Å | 1.10Å | |
| C46 | H72 | sing | 1.09Å | 1.10Å | |
| N9 | C47 | sing | 1.46Å | 1.43Å | |
| N9 | H73 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C47 | C49 | sing | 1.53Å | 1.56Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| C48 | O10 | doub | 1.21Å | 1.24Å | |
| C48 | O11 | sing | 1.34Å | 1.25Å | |
| C49 | C50 | sing | 1.51Å | 1.46Å | |
| C49 | H75 | sing | 1.09Å | 1.10Å | |
| C49 | H76 | sing | 1.09Å | 1.10Å | |
| C50 | N10 | sing | 1.34Å | 1.39Å | Aromatic |
| C50 | C51 | doub | 1.35Å | 1.36Å | Aromatic |
| N10 | C52 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | H77 | sing | 0.97Å | 1.00Å | |
| C51 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C51 | H78 | sing | 1.08Å | 1.08Å | |
| C52 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
| C52 | H79 | sing | 1.08Å | 1.08Å | |
| N11 | H80 | sing | 0.97Å | 1.00Å | |
| O11 | H81 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C27 | N7 | sing | 1.35Å | 1.32Å | |
| C40 | N8 | sing | 1.35Å | 1.33Å | |
| C7 | N4 | sing | 1.35Å | 1.33Å | |
| C13 | N5 | sing | 1.35Å | 1.27Å | |
| C18 | N6 | sing | 1.35Å | 1.30Å | |
| C42 | N9 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.1° | 120.0° |
| O1 | C1 | N1 | 124.8° | 120.0° |
| C1 | O2 | C2 | 120.5° | 117.0° |
| O2 | C1 | N1 | 111.0° | 120.0° |
| O2 | C2 | C3 | 105.9° | 109.5° |
| O2 | C2 | C4 | 109.8° | 109.5° |
| O2 | C2 | C5 | 109.7° | 109.5° |
| C3 | C2 | C4 | 109.7° | 109.5° |
| C3 | C2 | C5 | 110.3° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C4 | C2 | C5 | 111.4° | 109.4° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.5° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.4° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.5° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| C6 | N1 | H10 | 119.0° | 120.0° |
| N1 | C6 | C7 | 109.7° | 109.5° |
| N1 | C6 | C8 | 110.9° | 109.5° |
| N1 | C6 | H11 | 109.0° | 109.4° |
| C6 | N1 | C1 | 121.9° | 120.0° |
| H10 | N1 | C1 | 119.0° | 120.0° |
| C7 | C6 | C8 | 111.2° | 109.5° |
| C7 | C6 | H11 | 108.2° | 109.5° |
| C6 | C7 | O3 | 121.8° | 120.0° |
| C6 | C7 | N4 | 116.8° | 120.0° |
| C8 | C6 | H11 | 107.9° | 109.4° |
| C6 | C8 | C9 | 110.4° | 109.5° |
| C6 | C8 | H12 | 109.2° | 109.4° |
| C6 | C8 | H13 | 109.2° | 109.5° |
| O3 | C7 | N4 | 121.2° | 120.1° |
| C9 | C8 | H12 | 109.2° | 109.5° |
| C9 | C8 | H13 | 109.2° | 109.4° |
| C8 | C9 | N2 | 122.7° | 126.0° |
| C8 | C9 | C10 | 130.7° | 126.0° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| N2 | C9 | C10 | 106.5° | 108.0° |
| C9 | N2 | C11 | 108.9° | 109.3° |
| C9 | N2 | H14 | 125.6° | 125.4° |
| C9 | C10 | N3 | 107.4° | 106.8° |
| C9 | C10 | H15 | 126.3° | 126.6° |
| C11 | N2 | H14 | 125.6° | 125.3° |
| N2 | C11 | N3 | 108.6° | 108.7° |
| N2 | C11 | H16 | 125.7° | 125.7° |
| N3 | C10 | H15 | 126.3° | 126.6° |
| C10 | N3 | C11 | 108.7° | 107.2° |
| C10 | N3 | H17 | 125.7° | 126.4° |
| N3 | C11 | H16 | 125.7° | 125.6° |
| C11 | N3 | H17 | 125.7° | 126.4° |
| C12 | N4 | C16 | 111.9° | 108.7° |
| N4 | C12 | C13 | 112.0° | 109.9° |
| N4 | C12 | C14 | 104.6° | 107.3° |
| N4 | C12 | H18 | 110.3° | 109.9° |
| C12 | N4 | C7 | 119.2° | 125.6° |
| N4 | C16 | C15 | 104.2° | 104.7° |
| N4 | C16 | H23 | 110.8° | 110.4° |
| N4 | C16 | H24 | 110.8° | 110.3° |
| C16 | N4 | C7 | 128.8° | 125.7° |
| C13 | C12 | C14 | 111.1° | 109.9° |
| C13 | C12 | H18 | 109.6° | 109.9° |
| C12 | C13 | O4 | 124.9° | 120.0° |
| C12 | C13 | N5 | 115.8° | 120.0° |
| C14 | C12 | H18 | 109.2° | 110.0° |
| C12 | C14 | C15 | 105.7° | 103.0° |
| C12 | C14 | H19 | 110.4° | 110.8° |
| C12 | C14 | H20 | 110.4° | 110.7° |
| O4 | C13 | N5 | 119.3° | 119.9° |
| C15 | C14 | H19 | 110.4° | 110.7° |
| C15 | C14 | H20 | 110.4° | 110.7° |
| C14 | C15 | C16 | 108.3° | 101.5° |
| C14 | C15 | H21 | 109.8° | 111.0° |
| C14 | C15 | H22 | 109.8° | 111.0° |
| H19 | C14 | H20 | 109.5° | 110.8° |
| C16 | C15 | H21 | 109.8° | 111.2° |
| C16 | C15 | H22 | 109.8° | 110.8° |
| C15 | C16 | H23 | 110.8° | 110.5° |
| C15 | C16 | H24 | 110.7° | 110.3° |
| H21 | C15 | H22 | 109.5° | 111.0° |
| H23 | C16 | H24 | 109.5° | 110.4° |
| C17 | N5 | H25 | 113.2° | 119.9° |
| N5 | C17 | C18 | 112.4° | 109.5° |
| N5 | C17 | C19 | 112.1° | 109.4° |
| N5 | C17 | H26 | 109.3° | 109.4° |
| C17 | N5 | C13 | 133.5° | 120.1° |
| H25 | N5 | C13 | 113.3° | 120.0° |
| C18 | C17 | C19 | 106.3° | 109.5° |
| C18 | C17 | H26 | 108.2° | 109.5° |
| C17 | C18 | O5 | 120.3° | 120.0° |
| C17 | C18 | N6 | 115.1° | 120.0° |
| C19 | C17 | H26 | 108.3° | 109.5° |
| C17 | C19 | C20 | 116.6° | 109.5° |
| C17 | C19 | H27 | 107.7° | 109.5° |
| C17 | C19 | H28 | 107.6° | 109.4° |
| O5 | C18 | N6 | 124.5° | 120.0° |
| C20 | C19 | H27 | 107.6° | 109.5° |
| C20 | C19 | H28 | 107.7° | 109.5° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | C22 | 123.0° | 120.0° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| C21 | C20 | C22 | 116.9° | 120.0° |
| C20 | C21 | C23 | 122.1° | 120.1° |
| C20 | C21 | H29 | 118.9° | 120.0° |
| C20 | C22 | C24 | 121.6° | 120.0° |
| C20 | C22 | H30 | 119.2° | 120.0° |
| C23 | C21 | H29 | 119.0° | 120.0° |
| C21 | C23 | C25 | 119.0° | 119.9° |
| C21 | C23 | H31 | 120.5° | 120.1° |
| C24 | C22 | H30 | 119.2° | 120.0° |
| C22 | C24 | C25 | 120.0° | 120.0° |
| C22 | C24 | H32 | 120.0° | 120.0° |
| C25 | C23 | H31 | 120.5° | 120.0° |
| C23 | C25 | C24 | 120.3° | 120.0° |
| C23 | C25 | H33 | 119.9° | 120.0° |
| C25 | C24 | H32 | 120.0° | 120.0° |
| C24 | C25 | H33 | 119.9° | 120.0° |
| C26 | N6 | H34 | 118.7° | 120.0° |
| N6 | C26 | C27 | 106.9° | 109.5° |
| N6 | C26 | C28 | 114.5° | 109.5° |
| N6 | C26 | H35 | 108.9° | 109.5° |
| C26 | N6 | C18 | 122.5° | 120.0° |
| H34 | N6 | C18 | 118.8° | 120.0° |
| C27 | C26 | C28 | 110.3° | 109.4° |
| C27 | C26 | H35 | 107.7° | 109.5° |
| C26 | C27 | O6 | 118.8° | 120.0° |
| C26 | C27 | N7 | 115.3° | 120.1° |
| C28 | C26 | H35 | 108.2° | 109.4° |
| C26 | C28 | H36 | 109.5° | 109.5° |
| C26 | C28 | H37 | 109.5° | 109.5° |
| C26 | C28 | H38 | 109.5° | 109.5° |
| O6 | C27 | N7 | 125.8° | 119.9° |
| H36 | C28 | H37 | 109.5° | 109.4° |
| H36 | C28 | H38 | 109.5° | 109.5° |
| H37 | C28 | H38 | 109.5° | 109.4° |
| C31 | C29 | H39 | 109.5° | 109.4° |
| C31 | C29 | H40 | 109.4° | 109.5° |
| C31 | C29 | H41 | 109.5° | 109.5° |
| C29 | C31 | C30 | 112.8° | 109.5° |
| C29 | C31 | C32 | 109.7° | 109.5° |
| C29 | C31 | H45 | 108.0° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H39 | C29 | H41 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.5° |
| C31 | C30 | H42 | 109.5° | 109.4° |
| C31 | C30 | H43 | 109.5° | 109.5° |
| C31 | C30 | H44 | 109.5° | 109.5° |
| C30 | C31 | C32 | 110.3° | 109.4° |
| C30 | C31 | H45 | 108.0° | 109.5° |
| H42 | C30 | H43 | 109.5° | 109.4° |
| H42 | C30 | H44 | 109.4° | 109.5° |
| H43 | C30 | H44 | 109.5° | 109.5° |
| C32 | C31 | H45 | 107.9° | 109.5° |
| C31 | C32 | C33 | 114.3° | 109.5° |
| C31 | C32 | H46 | 108.2° | 109.5° |
| C31 | C32 | H47 | 108.3° | 109.4° |
| C33 | C32 | H46 | 108.3° | 109.5° |
| C33 | C32 | H47 | 108.2° | 109.5° |
| C32 | C33 | C34 | 112.7° | 109.5° |
| C32 | C33 | N7 | 109.0° | 109.5° |
| C32 | C33 | H48 | 107.1° | 109.5° |
| H46 | C32 | H47 | 109.5° | 109.4° |
| C34 | C33 | N7 | 112.2° | 109.5° |
| C34 | C33 | H48 | 107.4° | 109.5° |
| C33 | C34 | O7 | 112.7° | 109.4° |
| C33 | C34 | C35 | 110.8° | 109.5° |
| C33 | C34 | H49 | 108.0° | 109.5° |
| N7 | C33 | H48 | 108.3° | 109.4° |
| C33 | N7 | H50 | 118.4° | 120.0° |
| C33 | N7 | C27 | 123.1° | 120.1° |
| O7 | C34 | C35 | 108.3° | 109.5° |
| O7 | C34 | H49 | 109.2° | 109.5° |
| C34 | O7 | H51 | 109.5° | 114.0° |
| C35 | C34 | H49 | 107.7° | 109.5° |
| C34 | C35 | C36 | 115.1° | 109.5° |
| C34 | C35 | H52 | 108.0° | 109.5° |
| C34 | C35 | H53 | 108.0° | 109.4° |
| H50 | N7 | C27 | 118.5° | 119.9° |
| C36 | C35 | H52 | 108.1° | 109.5° |
| C36 | C35 | H53 | 108.1° | 109.5° |
| C35 | C36 | C37 | 110.1° | 109.5° |
| C35 | C36 | C40 | 110.6° | 109.5° |
| C35 | C36 | H54 | 108.1° | 109.5° |
| H52 | C35 | H53 | 109.5° | 109.5° |
| C37 | C36 | C40 | 111.9° | 109.5° |
| C37 | C36 | H54 | 107.7° | 109.5° |
| C36 | C37 | C38 | 112.7° | 109.5° |
| C36 | C37 | C39 | 109.6° | 109.5° |
| C36 | C37 | H55 | 106.8° | 109.5° |
| C40 | C36 | H54 | 108.2° | 109.5° |
| C36 | C40 | O8 | 121.2° | 120.0° |
| C36 | C40 | N8 | 118.7° | 120.0° |
| C38 | C37 | C39 | 113.0° | 109.4° |
| C38 | C37 | H55 | 107.0° | 109.5° |
| C37 | C38 | H56 | 109.5° | 109.5° |
| C37 | C38 | H57 | 109.5° | 109.5° |
| C37 | C38 | H58 | 109.5° | 109.5° |
| C39 | C37 | H55 | 107.3° | 109.5° |
| C37 | C39 | H59 | 109.5° | 109.5° |
| C37 | C39 | H60 | 109.5° | 109.5° |
| C37 | C39 | H61 | 109.5° | 109.5° |
| H56 | C38 | H57 | 109.5° | 109.5° |
| H56 | C38 | H58 | 109.4° | 109.4° |
| H57 | C38 | H58 | 109.5° | 109.5° |
| H59 | C39 | H60 | 109.4° | 109.5° |
| H59 | C39 | H61 | 109.5° | 109.5° |
| H60 | C39 | H61 | 109.5° | 109.4° |
| O8 | C40 | N8 | 120.0° | 120.0° |
| C41 | N8 | H62 | 120.8° | 120.0° |
| N8 | C41 | C42 | 109.5° | 109.5° |
| N8 | C41 | C43 | 112.6° | 109.5° |
| N8 | C41 | H63 | 108.4° | 109.5° |
| C41 | N8 | C40 | 118.3° | 120.0° |
| H62 | N8 | C40 | 120.9° | 120.0° |
| C42 | C41 | C43 | 110.9° | 109.4° |
| C42 | C41 | H63 | 107.7° | 109.5° |
| C41 | C42 | O9 | 119.3° | 120.0° |
| C41 | C42 | N9 | 115.7° | 120.0° |
| C43 | C41 | H63 | 107.4° | 109.5° |
| C41 | C43 | C44 | 110.0° | 109.5° |
| C41 | C43 | C45 | 113.6° | 109.5° |
| C41 | C43 | H64 | 107.0° | 109.5° |
| O9 | C42 | N9 | 125.0° | 120.0° |
| C44 | C43 | C45 | 111.7° | 109.5° |
| C44 | C43 | H64 | 106.9° | 109.5° |
| C43 | C44 | C46 | 112.3° | 109.5° |
| C43 | C44 | H65 | 108.7° | 109.5° |
| C43 | C44 | H66 | 108.8° | 109.5° |
| C45 | C43 | H64 | 107.4° | 109.4° |
| C43 | C45 | H67 | 109.5° | 109.4° |
| C43 | C45 | H68 | 109.4° | 109.5° |
| C43 | C45 | H69 | 109.5° | 109.5° |
| C46 | C44 | H65 | 108.8° | 109.4° |
| C46 | C44 | H66 | 108.8° | 109.5° |
| C44 | C46 | H70 | 109.5° | 109.5° |
| C44 | C46 | H71 | 109.5° | 109.4° |
| C44 | C46 | H72 | 109.5° | 109.5° |
| H65 | C44 | H66 | 109.4° | 109.4° |
| H67 | C45 | H68 | 109.5° | 109.5° |
| H67 | C45 | H69 | 109.5° | 109.4° |
| H68 | C45 | H69 | 109.5° | 109.5° |
| H70 | C46 | H71 | 109.5° | 109.5° |
| H70 | C46 | H72 | 109.5° | 109.5° |
| H71 | C46 | H72 | 109.4° | 109.5° |
| C47 | N9 | H73 | 117.8° | 120.0° |
| N9 | C47 | C48 | 114.7° | 109.4° |
| N9 | C47 | C49 | 108.5° | 109.5° |
| N9 | C47 | H74 | 110.1° | 109.5° |
| C47 | N9 | C42 | 124.5° | 120.0° |
| H73 | N9 | C42 | 117.8° | 120.0° |
| C48 | C47 | C49 | 106.0° | 109.5° |
| C48 | C47 | H74 | 108.8° | 109.5° |
| C47 | C48 | O10 | 118.2° | 120.0° |
| C47 | C48 | O11 | 117.5° | 120.0° |
| C49 | C47 | H74 | 108.5° | 109.4° |
| C47 | C49 | C50 | 111.9° | 109.5° |
| C47 | C49 | H75 | 108.8° | 109.5° |
| C47 | C49 | H76 | 108.9° | 109.5° |
| O10 | C48 | O11 | 124.2° | 120.0° |
| C48 | O11 | H81 | 109.5° | 117.0° |
| C50 | C49 | H75 | 108.9° | 109.5° |
| C50 | C49 | H76 | 108.9° | 109.5° |
| C49 | C50 | N10 | 120.4° | 126.0° |
| C49 | C50 | C51 | 134.5° | 126.0° |
| H75 | C49 | H76 | 109.4° | 109.4° |
| N10 | C50 | C51 | 105.0° | 108.0° |
| C50 | N10 | C52 | 110.9° | 109.2° |
| C50 | N10 | H77 | 124.5° | 125.3° |
| C50 | C51 | N11 | 107.4° | 106.8° |
| C50 | C51 | H78 | 126.3° | 126.6° |
| C52 | N10 | H77 | 124.6° | 125.4° |
| N10 | C52 | N11 | 106.7° | 108.7° |
| N10 | C52 | H79 | 126.6° | 125.6° |
| N11 | C51 | H78 | 126.3° | 126.6° |
| C51 | N11 | C52 | 110.0° | 107.2° |
| C51 | N11 | H80 | 125.0° | 126.3° |
| N11 | C52 | H79 | 126.7° | 125.7° |
| C52 | N11 | H80 | 125.0° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 177.4° | 179.7° |
| O1 | C1 | O2 | C2 | 8.6° | 0.0° |
| O1 | C1 | N1 | C6 | 1.1° | 0.1° |
| O1 | C1 | N1 | H10 | 178.9° | 179.9° |
| C1 | O2 | C2 | C3 | 179.0° | 60.0° |
| C1 | O2 | C2 | C4 | 62.6° | 180.0° |
| C1 | O2 | C2 | C5 | 60.0° | 60.0° |
| O2 | C1 | N1 | C6 | 176.3° | 179.7° |
| O2 | C1 | N1 | H10 | 3.7° | 0.3° |
| O2 | C2 | C3 | C4 | 118.4° | 120.0° |
| O2 | C2 | C3 | C5 | 118.6° | 120.0° |
| O2 | C2 | C4 | C5 | 121.6° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.1° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.1° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.0° |
| C2 | O2 | C1 | N1 | 174.0° | 179.7° |
| C3 | C2 | C4 | C5 | 122.3° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 120.1° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 64.0° | 179.9° |
| C3 | C2 | C4 | H5 | 176.0° | 60.0° |
| C3 | C2 | C4 | H6 | 56.0° | 59.9° |
| C3 | C2 | C5 | H7 | 63.7° | 60.0° |
| C3 | C2 | C5 | H8 | 56.3° | 60.0° |
| C3 | C2 | C5 | H9 | 176.3° | 180.0° |
| C4 | C2 | C3 | H1 | 61.6° | 60.0° |
| C4 | C2 | C3 | H2 | 58.4° | 60.0° |
| C4 | C2 | C3 | H3 | 178.4° | 179.9° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 119.9° |
| C4 | C2 | C5 | H7 | 58.3° | 180.0° |
| C4 | C2 | C5 | H8 | 178.3° | 60.1° |
| C4 | C2 | C5 | H9 | 61.7° | 60.0° |
| C5 | C2 | C3 | H1 | 61.4° | 180.0° |
| C5 | C2 | C3 | H2 | 178.6° | 59.9° |
| C5 | C2 | C3 | H3 | 58.6° | 60.0° |
| C5 | C2 | C4 | H4 | 58.4° | 60.0° |
| C5 | C2 | C4 | H5 | 61.7° | 60.0° |
| C5 | C2 | C4 | H6 | 178.4° | 179.9° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 120.0° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.1° |
| C6 | N1 | H10 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 123.0° | 120.1° |
| N1 | C6 | C7 | H11 | 118.7° | 120.0° |
| N1 | C6 | C8 | H11 | 119.2° | 120.0° |
| N1 | C6 | C7 | O3 | 115.6° | 19.4° |
| N1 | C6 | C8 | C9 | 51.3° | 66.4° |
| N1 | C6 | C8 | H12 | 68.8° | 53.6° |
| N1 | C6 | C8 | H13 | 171.5° | 173.6° |
| N1 | C6 | C7 | N4 | 60.9° | 160.6° |
| H10 | N1 | C6 | C7 | 51.3° | 25.0° |
| H10 | N1 | C6 | C8 | 71.9° | 95.0° |
| H10 | N1 | C6 | H11 | 169.5° | 145.0° |
| C7 | C6 | C8 | H11 | 118.4° | 120.0° |
| C6 | C7 | O3 | N4 | 176.3° | 180.0° |
| C7 | C6 | C8 | C9 | 173.7° | 173.6° |
| C7 | C6 | C8 | H12 | 53.5° | 66.5° |
| C7 | C6 | C8 | H13 | 66.2° | 53.5° |
| C6 | C7 | N4 | C12 | 168.2° | 174.9° |
| C6 | C7 | N4 | C16 | 6.7° | 4.8° |
| C7 | C6 | N1 | C1 | 128.7° | 155.0° |
| C8 | C6 | C7 | O3 | 7.4° | 100.7° |
| C6 | C8 | C9 | H12 | 120.1° | 120.0° |
| C6 | C8 | C9 | H13 | 120.1° | 120.1° |
| C6 | C8 | H12 | H13 | 119.5° | 120.0° |
| C6 | C8 | C9 | N2 | 75.1° | 94.9° |
| C6 | C8 | C9 | C10 | 104.2° | 85.3° |
| C8 | C6 | N1 | C1 | 108.1° | 84.9° |
| C8 | C6 | C7 | N4 | 176.1° | 79.4° |
| H11 | C6 | C7 | O3 | 125.6° | 139.4° |
| H11 | C6 | C8 | C9 | 67.9° | 53.6° |
| H11 | C6 | C8 | H12 | 171.9° | 173.6° |
| H11 | C6 | C8 | H13 | 52.3° | 66.4° |
| H11 | C6 | N1 | C1 | 10.5° | 35.0° |
| H11 | C6 | C7 | N4 | 57.9° | 40.6° |
| O3 | C7 | N4 | C12 | 8.3° | 5.0° |
| O3 | C7 | N4 | C16 | 176.8° | 175.2° |
| C9 | C8 | H12 | H13 | 119.6° | 119.9° |
| C8 | C9 | N2 | C10 | 179.5° | 179.8° |
| C8 | C9 | N2 | C11 | 179.5° | 180.0° |
| C8 | C9 | N2 | H14 | 0.5° | 0.0° |
| C8 | C9 | C10 | N3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H15 | 0.4° | 0.0° |
| H12 | C8 | C9 | N2 | 164.7° | 25.0° |
| H12 | C8 | C9 | C10 | 16.0° | 154.7° |
| H13 | C8 | C9 | N2 | 45.0° | 145.0° |
| H13 | C8 | C9 | C10 | 135.7° | 34.8° |
| C9 | N2 | C11 | H14 | 180.0° | 180.0° |
| N2 | C9 | C10 | N3 | 0.3° | 0.2° |
| N2 | C9 | C10 | H15 | 179.7° | 179.7° |
| C9 | N2 | C11 | N3 | 0.2° | 0.1° |
| C9 | N2 | C11 | H16 | 179.8° | 180.0° |
| C10 | C9 | N2 | C11 | 0.1° | 0.2° |
| C10 | C9 | N2 | H14 | 179.9° | 179.8° |
| C9 | C10 | N3 | H15 | 180.0° | 180.0° |
| C9 | C10 | N3 | C11 | 0.4° | 0.2° |
| C9 | C10 | N3 | H17 | 179.6° | 180.0° |
| N2 | C11 | N3 | C10 | 0.4° | 0.0° |
| N2 | C11 | N3 | H16 | 180.0° | 179.9° |
| N2 | C11 | N3 | H17 | 179.6° | 179.9° |
| H14 | N2 | C11 | N3 | 179.8° | 179.9° |
| H14 | N2 | C11 | H16 | 0.2° | 0.0° |
| C10 | N3 | C11 | H17 | 180.0° | 179.8° |
| C10 | N3 | C11 | H16 | 179.6° | 179.9° |
| H15 | C10 | N3 | C11 | 179.6° | 179.8° |
| H15 | C10 | N3 | H17 | 0.4° | 0.0° |
| H16 | C11 | N3 | H17 | 0.4° | 0.0° |
| C12 | N4 | C16 | C7 | 175.2° | 179.8° |
| N4 | C12 | C13 | C14 | 116.6° | 117.8° |
| N4 | C12 | C13 | H18 | 122.7° | 121.0° |
| N4 | C12 | C14 | H18 | 118.0° | 119.5° |
| N4 | C12 | C13 | O4 | 32.7° | 5.1° |
| N4 | C12 | C14 | C15 | 17.6° | 22.2° |
| N4 | C12 | C14 | H19 | 137.0° | 140.6° |
| N4 | C12 | C14 | H20 | 101.8° | 96.1° |
| C12 | N4 | C16 | C15 | 8.7° | 24.4° |
| C12 | N4 | C16 | H23 | 110.5° | 94.5° |
| C12 | N4 | C16 | H24 | 127.8° | 143.2° |
| N4 | C12 | C13 | N5 | 148.4° | 174.9° |
| C16 | N4 | C12 | C13 | 115.1° | 120.7° |
| C16 | N4 | C12 | C14 | 5.3° | 1.3° |
| C16 | N4 | C12 | H18 | 122.6° | 118.3° |
| N4 | C16 | C15 | C14 | 20.2° | 37.3° |
| N4 | C16 | C15 | H23 | 119.2° | 118.9° |
| N4 | C16 | C15 | H24 | 119.2° | 118.7° |
| N4 | C16 | C15 | H21 | 99.7° | 80.8° |
| N4 | C16 | C15 | H22 | 140.0° | 155.2° |
| N4 | C16 | H23 | H24 | 122.4° | 122.3° |
| C13 | C12 | C14 | H18 | 121.0° | 121.1° |
| C12 | C13 | O4 | N5 | 178.9° | 180.0° |
| C13 | C12 | C14 | C15 | 103.4° | 97.2° |
| C13 | C12 | C14 | H19 | 16.0° | 21.1° |
| C13 | C12 | C14 | H20 | 137.2° | 144.4° |
| C12 | C13 | N5 | C17 | 173.6° | 174.9° |
| C12 | C13 | N5 | H25 | 6.4° | 5.1° |
| C13 | C12 | N4 | C7 | 69.2° | 59.5° |
| C14 | C12 | C13 | O4 | 83.9° | 112.7° |
| C12 | C14 | C15 | H19 | 119.4° | 118.4° |
| C12 | C14 | C15 | H20 | 119.4° | 118.4° |
| C12 | C14 | H19 | H20 | 121.7° | 123.3° |
| C12 | C14 | C15 | C16 | 23.6° | 35.7° |
| C12 | C14 | C15 | H21 | 96.2° | 82.6° |
| C12 | C14 | C15 | H22 | 143.4° | 153.5° |
| C14 | C12 | N4 | C7 | 170.4° | 178.9° |
| C14 | C12 | C13 | N5 | 95.1° | 67.3° |
| H18 | C12 | C13 | O4 | 155.4° | 126.1° |
| H18 | C12 | C14 | C15 | 135.7° | 141.7° |
| H18 | C12 | C14 | H19 | 104.9° | 100.0° |
| H18 | C12 | C14 | H20 | 16.2° | 23.3° |
| H18 | C12 | N4 | C7 | 53.1° | 61.5° |
| H18 | C12 | C13 | N5 | 25.7° | 53.9° |
| O4 | C13 | N5 | C17 | 5.3° | 5.1° |
| O4 | C13 | N5 | H25 | 174.6° | 174.9° |
| C15 | C14 | H19 | H20 | 121.7° | 123.2° |
| C14 | C15 | C16 | H21 | 119.8° | 118.1° |
| C14 | C15 | C16 | H22 | 119.8° | 117.9° |
| C14 | C15 | H21 | H22 | 120.6° | 123.9° |
| C14 | C15 | C16 | H23 | 99.0° | 81.6° |
| C14 | C15 | C16 | H24 | 139.3° | 156.0° |
| H19 | C14 | C15 | C16 | 143.0° | 154.1° |
| H19 | C14 | C15 | H21 | 23.2° | 35.8° |
| H19 | C14 | C15 | H22 | 97.2° | 88.1° |
| H20 | C14 | C15 | C16 | 95.8° | 82.7° |
| H20 | C14 | C15 | H21 | 144.4° | 159.1° |
| H20 | C14 | C15 | H22 | 24.0° | 35.2° |
| C16 | C15 | H21 | H22 | 120.5° | 123.9° |
| C15 | C16 | H23 | H24 | 122.4° | 122.4° |
| C15 | C16 | N4 | C7 | 176.1° | 155.8° |
| H21 | C15 | C16 | H23 | 141.2° | 160.4° |
| H21 | C15 | C16 | H24 | 19.5° | 37.9° |
| H22 | C15 | C16 | H23 | 20.8° | 36.4° |
| H22 | C15 | C16 | H24 | 100.9° | 86.0° |
| H23 | C16 | N4 | C7 | 64.7° | 85.3° |
| H24 | C16 | N4 | C7 | 57.0° | 37.0° |
| C17 | N5 | H25 | C13 | 180.0° | 180.0° |
| N5 | C17 | C18 | C19 | 123.1° | 120.0° |
| N5 | C17 | C18 | H26 | 120.7° | 120.0° |
| N5 | C17 | C19 | H26 | 120.7° | 120.0° |
| N5 | C17 | C18 | O5 | 39.4° | 0.0° |
| N5 | C17 | C19 | C20 | 68.3° | 64.1° |
| N5 | C17 | C19 | H27 | 52.7° | 55.9° |
| N5 | C17 | C19 | H28 | 170.6° | 175.9° |
| N5 | C17 | C18 | N6 | 144.4° | 180.0° |
| H25 | N5 | C17 | C18 | 79.0° | 42.1° |
| H25 | N5 | C17 | C19 | 40.7° | 78.0° |
| H25 | N5 | C17 | H26 | 160.8° | 162.1° |
| C18 | C17 | C19 | H26 | 116.1° | 120.0° |
| C17 | C18 | O5 | N6 | 175.7° | 180.0° |
| C18 | C17 | C19 | C20 | 168.4° | 175.9° |
| C18 | C17 | C19 | H27 | 70.6° | 64.1° |
| C18 | C17 | C19 | H28 | 47.4° | 55.9° |
| C17 | C18 | N6 | C26 | 171.5° | 180.0° |
| C17 | C18 | N6 | H34 | 8.4° | 0.1° |
| C18 | C17 | N5 | C13 | 101.0° | 137.9° |
| C19 | C17 | C18 | O5 | 83.6° | 120.0° |
| C17 | C19 | C20 | H27 | 121.0° | 120.0° |
| C17 | C19 | C20 | H28 | 121.0° | 119.9° |
| C17 | C19 | H27 | H28 | 116.7° | 119.9° |
| C17 | C19 | C20 | C21 | 117.7° | 93.7° |
| C17 | C19 | C20 | C22 | 62.9° | 86.6° |
| C19 | C17 | N5 | C13 | 139.2° | 102.1° |
| C19 | C17 | C18 | N6 | 92.5° | 60.0° |
| H26 | C17 | C18 | O5 | 160.2° | 120.0° |
| H26 | C17 | C19 | C20 | 52.3° | 55.8° |
| H26 | C17 | C19 | H27 | 173.3° | 175.9° |
| H26 | C17 | C19 | H28 | 68.7° | 64.2° |
| H26 | C17 | N5 | C13 | 19.1° | 17.9° |
| H26 | C17 | C18 | N6 | 23.7° | 60.0° |
| O5 | C18 | N6 | C26 | 4.4° | 0.0° |
| O5 | C18 | N6 | H34 | 175.6° | 180.0° |
| C20 | C19 | H27 | H28 | 116.8° | 120.1° |
| C19 | C20 | C21 | C22 | 179.4° | 179.7° |
| C19 | C20 | C21 | C23 | 179.4° | 180.0° |
| C19 | C20 | C21 | H29 | 0.6° | 0.0° |
| C19 | C20 | C22 | C24 | 178.1° | 180.0° |
| C19 | C20 | C22 | H30 | 1.9° | 0.0° |
| H27 | C19 | C20 | C21 | 121.3° | 26.3° |
| H27 | C19 | C20 | C22 | 58.1° | 153.4° |
| H28 | C19 | C20 | C21 | 3.4° | 146.4° |
| H28 | C19 | C20 | C22 | 176.0° | 33.4° |
| C20 | C21 | C23 | H29 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 2.5° | 0.3° |
| C21 | C20 | C22 | H30 | 177.5° | 179.7° |
| C20 | C21 | C23 | C25 | 0.2° | 0.0° |
| C20 | C21 | C23 | H31 | 179.8° | 179.9° |
| C22 | C20 | C21 | C23 | 1.1° | 0.2° |
| C22 | C20 | C21 | H29 | 178.9° | 179.7° |
| C20 | C22 | C24 | H30 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 3.0° | 0.1° |
| C20 | C22 | C24 | H32 | 177.0° | 180.0° |
| C21 | C23 | C25 | H31 | 180.0° | 179.9° |
| C21 | C23 | C25 | C24 | 0.6° | 0.2° |
| C21 | C23 | C25 | H33 | 179.4° | 179.9° |
| H29 | C21 | C23 | C25 | 179.8° | 180.0° |
| H29 | C21 | C23 | H31 | 0.2° | 0.1° |
| C22 | C24 | C25 | C23 | 1.9° | 0.2° |
| C22 | C24 | C25 | H32 | 180.0° | 179.9° |
| C22 | C24 | C25 | H33 | 178.1° | 180.0° |
| H30 | C22 | C24 | C25 | 177.0° | 179.9° |
| H30 | C22 | C24 | H32 | 3.0° | 0.0° |
| C23 | C25 | C24 | H33 | 180.0° | 179.8° |
| C23 | C25 | C24 | H32 | 178.1° | 179.7° |
| H31 | C23 | C25 | C24 | 179.4° | 179.9° |
| H31 | C23 | C25 | H33 | 0.6° | 0.0° |
| H32 | C24 | C25 | H33 | 1.9° | 0.1° |
| C26 | N6 | H34 | C18 | 180.0° | 179.9° |
| N6 | C26 | C27 | C28 | 125.2° | 120.0° |
| N6 | C26 | C27 | H35 | 117.0° | 120.0° |
| N6 | C26 | C28 | H35 | 121.7° | 120.0° |
| N6 | C26 | C27 | O6 | 96.1° | 0.0° |
| N6 | C26 | C28 | H36 | 180.0° | 180.0° |
| N6 | C26 | C28 | H37 | 60.0° | 60.0° |
| N6 | C26 | C28 | H38 | 60.0° | 59.9° |
| N6 | C26 | C27 | N7 | 83.9° | 180.0° |
| H34 | N6 | C26 | C27 | 41.2° | 25.0° |
| H34 | N6 | C26 | C28 | 81.4° | 95.0° |
| H34 | N6 | C26 | H35 | 157.3° | 145.1° |
| C27 | C26 | C28 | H35 | 117.6° | 120.0° |
| C26 | C27 | O6 | N7 | 179.9° | 180.0° |
| C27 | C26 | C28 | H36 | 59.3° | 60.0° |
| C27 | C26 | C28 | H37 | 179.3° | 180.0° |
| C27 | C26 | C28 | H38 | 60.7° | 60.1° |
| C26 | C27 | N7 | C33 | 177.9° | 180.0° |
| C26 | C27 | N7 | H50 | 2.1° | 0.0° |
| C27 | C26 | N6 | C18 | 138.8° | 155.0° |
| C28 | C26 | C27 | O6 | 29.0° | 120.0° |
| C26 | C28 | H36 | H37 | 120.0° | 120.0° |
| C26 | C28 | H36 | H38 | 120.0° | 120.1° |
| C26 | C28 | H37 | H38 | 120.0° | 120.0° |
| C28 | C26 | C27 | N7 | 150.9° | 60.0° |
| C28 | C26 | N6 | C18 | 98.6° | 85.0° |
| H35 | C26 | C27 | O6 | 146.9° | 120.0° |
| H35 | C26 | C28 | H36 | 58.4° | 59.9° |
| H35 | C26 | C28 | H37 | 61.7° | 60.0° |
| H35 | C26 | C28 | H38 | 178.4° | 180.0° |
| H35 | C26 | C27 | N7 | 33.0° | 60.0° |
| H35 | C26 | N6 | C18 | 22.7° | 35.0° |
| O6 | C27 | N7 | C33 | 2.0° | 0.0° |
| O6 | C27 | N7 | H50 | 178.0° | 179.9° |
| H36 | C28 | H37 | H38 | 120.0° | 120.0° |
| C31 | C29 | H39 | H40 | 120.0° | 120.0° |
| C31 | C29 | H39 | H41 | 120.0° | 120.0° |
| C31 | C29 | H40 | H41 | 120.0° | 120.0° |
| C29 | C31 | C30 | C32 | 123.0° | 120.0° |
| C29 | C31 | C30 | H45 | 119.2° | 120.1° |
| C29 | C31 | C30 | H42 | 180.0° | 60.0° |
| C29 | C31 | C30 | H43 | 60.0° | 59.9° |
| C29 | C31 | C30 | H44 | 60.0° | 180.0° |
| C29 | C31 | C32 | H45 | 117.4° | 120.0° |
| C29 | C31 | C32 | C33 | 176.0° | 175.0° |
| C29 | C31 | C32 | H46 | 63.3° | 64.9° |
| C29 | C31 | C32 | H47 | 55.3° | 55.0° |
| H39 | C29 | H40 | H41 | 120.0° | 120.1° |
| H39 | C29 | C31 | C30 | 180.0° | 60.0° |
| H39 | C29 | C31 | C32 | 56.6° | 180.0° |
| H39 | C29 | C31 | H45 | 60.7° | 60.0° |
| H40 | C29 | C31 | C30 | 60.0° | 180.0° |
| H40 | C29 | C31 | C32 | 63.4° | 60.0° |
| H40 | C29 | C31 | H45 | 179.2° | 60.0° |
| H41 | C29 | C31 | C30 | 60.0° | 60.0° |
| H41 | C29 | C31 | C32 | 176.6° | 60.0° |
| H41 | C29 | C31 | H45 | 59.3° | 180.0° |
| C31 | C30 | H42 | H43 | 120.0° | 120.0° |
| C31 | C30 | H42 | H44 | 120.0° | 120.0° |
| C31 | C30 | H43 | H44 | 120.0° | 120.1° |
| C30 | C31 | C32 | H45 | 117.8° | 120.0° |
| C30 | C31 | C32 | C33 | 59.2° | 65.0° |
| C30 | C31 | C32 | H46 | 61.6° | 55.1° |
| C30 | C31 | C32 | H47 | 179.9° | 175.0° |
| H42 | C30 | H43 | H44 | 120.0° | 120.0° |
| H42 | C30 | C31 | C32 | 57.0° | 180.0° |
| H42 | C30 | C31 | H45 | 60.8° | 60.1° |
| H43 | C30 | C31 | C32 | 177.0° | 60.0° |
| H43 | C30 | C31 | H45 | 59.2° | NaN° |
| H44 | C30 | C31 | C32 | 63.0° | 60.0° |
| H44 | C30 | C31 | H45 | 179.2° | 60.0° |
| C31 | C32 | C33 | H46 | 120.7° | 120.0° |
| C31 | C32 | C33 | H47 | 120.7° | 120.0° |
| C31 | C32 | H46 | H47 | 117.8° | 119.9° |
| C31 | C32 | C33 | C34 | 176.0° | 175.0° |
| C31 | C32 | C33 | N7 | 58.7° | 64.9° |
| C31 | C32 | C33 | H48 | 58.2° | 55.0° |
| H45 | C31 | C32 | C33 | 58.6° | 55.0° |
| H45 | C31 | C32 | H46 | 179.3° | 175.0° |
| H45 | C31 | C32 | H47 | 62.1° | 65.0° |
| C33 | C32 | H46 | H47 | 117.8° | 120.0° |
| C32 | C33 | C34 | N7 | 123.5° | 120.1° |
| C32 | C33 | C34 | H48 | 117.7° | 120.0° |
| C32 | C33 | N7 | H48 | 116.1° | 120.0° |
| C32 | C33 | C34 | O7 | 53.4° | 60.0° |
| C32 | C33 | C34 | C35 | 174.9° | 180.0° |
| C32 | C33 | C34 | H49 | 67.3° | 59.9° |
| C32 | C33 | N7 | H50 | 48.3° | 95.0° |
| C32 | C33 | N7 | C27 | 131.7° | 84.9° |
| H46 | C32 | C33 | C34 | 55.3° | 55.0° |
| H46 | C32 | C33 | N7 | 179.4° | 175.0° |
| H46 | C32 | C33 | H48 | 62.5° | 65.0° |
| H47 | C32 | C33 | C34 | 63.2° | 65.0° |
| H47 | C32 | C33 | N7 | 62.0° | 55.0° |
| H47 | C32 | C33 | H48 | 178.9° | 175.0° |
| C34 | C33 | N7 | H48 | 118.3° | 120.0° |
| C33 | C34 | O7 | C35 | 122.9° | 120.0° |
| C33 | C34 | O7 | H49 | 120.0° | 119.9° |
| C33 | C34 | C35 | H49 | 118.0° | 120.0° |
| C34 | C33 | N7 | H50 | 77.3° | 25.1° |
| C33 | C34 | O7 | H51 | 180.0° | 64.8° |
| C33 | C34 | C35 | C36 | 149.3° | 173.7° |
| C33 | C34 | C35 | H52 | 89.9° | 66.3° |
| C33 | C34 | C35 | H53 | 28.5° | 53.7° |
| C34 | C33 | N7 | C27 | 102.7° | 155.0° |
| N7 | C33 | C34 | O7 | 70.1° | 60.1° |
| N7 | C33 | C34 | C35 | 51.4° | 59.9° |
| N7 | C33 | C34 | H49 | 169.2° | 180.0° |
| C33 | N7 | H50 | C27 | 180.0° | 179.9° |
| H48 | C33 | C34 | O7 | 171.1° | 180.0° |
| H48 | C33 | C34 | C35 | 67.4° | 60.0° |
| H48 | C33 | C34 | H49 | 50.4° | 60.1° |
| H48 | C33 | N7 | H50 | 164.4° | 145.0° |
| H48 | C33 | N7 | C27 | 15.6° | 35.0° |
| O7 | C34 | C35 | H49 | 117.9° | 120.0° |
| O7 | C34 | C35 | C36 | 86.6° | 66.4° |
| O7 | C34 | C35 | H52 | 34.2° | 53.7° |
| O7 | C34 | C35 | H53 | 152.5° | 173.6° |
| C35 | C34 | O7 | H51 | 57.0° | 55.3° |
| C34 | C35 | C36 | H52 | 120.8° | 120.0° |
| C34 | C35 | C36 | H53 | 120.8° | 120.0° |
| C34 | C35 | H52 | H53 | 117.4° | 120.0° |
| C34 | C35 | C36 | C37 | 155.9° | 67.4° |
| C34 | C35 | C36 | C40 | 80.0° | 172.5° |
| C34 | C35 | C36 | H54 | 38.4° | 52.5° |
| H49 | C34 | O7 | H51 | 60.0° | 175.3° |
| H49 | C34 | C35 | C36 | 31.3° | 53.6° |
| H49 | C34 | C35 | H52 | 152.1° | 173.7° |
| H49 | C34 | C35 | H53 | 89.5° | 66.3° |
| C36 | C35 | H52 | H53 | 117.5° | 120.0° |
| C35 | C36 | C37 | C40 | 123.5° | 120.0° |
| C35 | C36 | C37 | H54 | 117.7° | 120.0° |
| C35 | C36 | C40 | H54 | 118.3° | 120.0° |
| C35 | C36 | C37 | C38 | 63.0° | 59.8° |
| C35 | C36 | C37 | C39 | 170.3° | 179.7° |
| C35 | C36 | C37 | H55 | 54.3° | 60.2° |
| C35 | C36 | C40 | O8 | 41.3° | 11.6° |
| C35 | C36 | C40 | N8 | 136.0° | 168.4° |
| H52 | C35 | C36 | C37 | 35.0° | 52.6° |
| H52 | C35 | C36 | C40 | 159.2° | 67.4° |
| H52 | C35 | C36 | H54 | 82.4° | 172.6° |
| H53 | C35 | C36 | C37 | 83.3° | 172.6° |
| H53 | C35 | C36 | C40 | 40.9° | 52.6° |
| H53 | C35 | C36 | H54 | 159.2° | 67.4° |
| C37 | C36 | C40 | H54 | 118.6° | 120.0° |
| C36 | C37 | C38 | C39 | 124.9° | 120.0° |
| C36 | C37 | C38 | H55 | 117.1° | 120.0° |
| C36 | C37 | C39 | H55 | 115.6° | 120.0° |
| C36 | C37 | C38 | H56 | 180.0° | 54.5° |
| C36 | C37 | C38 | H57 | 60.0° | 174.5° |
| C36 | C37 | C38 | H58 | 60.0° | 65.5° |
| C36 | C37 | C39 | H59 | 180.0° | 53.9° |
| C36 | C37 | C39 | H60 | 60.0° | 173.9° |
| C36 | C37 | C39 | H61 | 60.0° | 66.2° |
| C37 | C36 | C40 | O8 | 81.9° | 108.4° |
| C37 | C36 | C40 | N8 | 100.9° | 71.6° |
| C40 | C36 | C37 | C38 | 60.5° | 60.2° |
| C40 | C36 | C37 | C39 | 66.3° | 59.7° |
| C40 | C36 | C37 | H55 | 177.8° | 179.8° |
| C36 | C40 | O8 | N8 | 177.2° | 180.0° |
| C36 | C40 | N8 | C41 | 171.2° | 174.8° |
| C36 | C40 | N8 | H62 | 8.9° | 5.2° |
| H54 | C36 | C37 | C38 | 179.3° | 179.8° |
| H54 | C36 | C37 | C39 | 52.5° | 60.3° |
| H54 | C36 | C37 | H55 | 63.4° | 59.8° |
| H54 | C36 | C40 | O8 | 159.6° | 131.6° |
| H54 | C36 | C40 | N8 | 17.7° | 48.4° |
| C38 | C37 | C39 | H55 | 117.8° | 120.0° |
| C37 | C38 | H56 | H57 | 120.0° | 120.0° |
| C37 | C38 | H56 | H58 | 120.0° | 120.0° |
| C37 | C38 | H57 | H58 | 120.0° | 120.0° |
| C38 | C37 | C39 | H59 | 53.4° | 173.8° |
| C38 | C37 | C39 | H60 | 66.6° | 66.2° |
| C38 | C37 | C39 | H61 | 173.4° | 53.8° |
| C39 | C37 | C38 | H56 | 55.0° | 65.5° |
| C39 | C37 | C38 | H57 | 175.1° | 54.5° |
| C39 | C37 | C38 | H58 | 64.9° | 174.5° |
| C37 | C39 | H59 | H60 | 120.0° | 120.0° |
| C37 | C39 | H59 | H61 | 120.0° | 120.0° |
| C37 | C39 | H60 | H61 | 120.0° | 120.0° |
| H55 | C37 | C38 | H56 | 62.9° | 174.5° |
| H55 | C37 | C38 | H57 | 57.2° | 65.5° |
| H55 | C37 | C38 | H58 | 177.2° | 54.5° |
| H55 | C37 | C39 | H59 | 64.4° | 66.2° |
| H55 | C37 | C39 | H60 | 175.6° | 53.8° |
| H55 | C37 | C39 | H61 | 55.6° | 173.8° |
| H56 | C38 | H57 | H58 | 120.0° | 120.0° |
| H59 | C39 | H60 | H61 | 120.0° | 120.0° |
| O8 | C40 | N8 | C41 | 11.6° | 5.2° |
| O8 | C40 | N8 | H62 | 168.4° | 174.8° |
| C41 | N8 | H62 | C40 | 180.0° | 180.0° |
| N8 | C41 | C42 | C43 | 124.9° | 120.0° |
| N8 | C41 | C42 | H63 | 117.7° | 120.0° |
| N8 | C41 | C43 | H63 | 119.3° | 120.0° |
| N8 | C41 | C42 | O9 | 43.9° | 18.0° |
| N8 | C41 | C43 | C44 | 179.4° | 176.2° |
| N8 | C41 | C43 | C45 | 54.6° | 63.7° |
| N8 | C41 | C43 | H64 | 63.6° | 56.2° |
| N8 | C41 | C42 | N9 | 136.2° | 162.0° |
| H62 | N8 | C41 | C42 | 119.9° | 28.4° |
| H62 | N8 | C41 | C43 | 4.1° | 91.6° |
| H62 | N8 | C41 | H63 | 122.8° | 148.4° |
| C42 | C41 | C43 | H63 | 117.5° | 120.0° |
| C41 | C42 | O9 | N9 | 179.8° | 180.0° |
| C42 | C41 | C43 | C44 | 57.5° | 63.8° |
| C42 | C41 | C43 | C45 | 68.5° | 56.3° |
| C42 | C41 | C43 | H64 | 173.2° | 176.2° |
| C41 | C42 | N9 | C47 | 179.5° | 176.1° |
| C41 | C42 | N9 | H73 | 0.5° | 3.9° |
| C42 | C41 | N8 | C40 | 60.2° | 151.6° |
| C43 | C41 | C42 | O9 | 81.0° | 102.0° |
| C41 | C43 | C44 | C45 | 127.1° | 120.1° |
| C41 | C43 | C44 | H64 | 115.8° | 120.0° |
| C41 | C43 | C45 | H64 | 118.0° | 120.0° |
| C41 | C43 | C44 | C46 | 171.5° | 67.0° |
| C41 | C43 | C44 | H65 | 68.0° | 173.0° |
| C41 | C43 | C44 | H66 | 51.1° | 53.0° |
| C41 | C43 | C45 | H67 | 180.0° | 55.4° |
| C41 | C43 | C45 | H68 | 60.0° | 175.4° |
| C41 | C43 | C45 | H69 | 60.0° | 64.5° |
| C43 | C41 | N8 | C40 | 175.9° | 88.4° |
| C43 | C41 | C42 | N9 | 98.9° | 78.0° |
| H63 | C41 | C42 | O9 | 161.6° | 137.9° |
| H63 | C41 | C43 | C44 | 60.0° | 56.2° |
| H63 | C41 | C43 | C45 | 173.9° | 176.3° |
| H63 | C41 | C43 | H64 | 55.7° | 63.8° |
| H63 | C41 | N8 | C40 | 57.1° | 31.6° |
| H63 | C41 | C42 | N9 | 18.5° | 42.0° |
| O9 | C42 | N9 | C47 | 0.7° | 3.8° |
| O9 | C42 | N9 | H73 | 179.3° | 176.2° |
| C44 | C43 | C45 | H64 | 116.9° | 120.0° |
| C43 | C44 | C46 | H65 | 120.4° | 120.0° |
| C43 | C44 | C46 | H66 | 120.4° | 120.0° |
| C43 | C44 | H65 | H66 | 118.7° | 120.0° |
| C44 | C43 | C45 | H67 | 54.9° | 64.6° |
| C44 | C43 | C45 | H68 | 174.9° | 55.4° |
| C44 | C43 | C45 | H69 | 65.1° | 175.5° |
| C43 | C44 | C46 | H70 | 180.0° | 175.7° |
| C43 | C44 | C46 | H71 | 60.0° | 55.7° |
| C43 | C44 | C46 | H72 | 60.0° | 64.3° |
| C45 | C43 | C44 | C46 | 61.3° | 172.9° |
| C45 | C43 | C44 | H65 | 59.1° | 52.9° |
| C45 | C43 | C44 | H66 | 178.2° | 67.1° |
| C43 | C45 | H67 | H68 | 120.0° | 120.0° |
| C43 | C45 | H67 | H69 | 120.0° | 120.0° |
| C43 | C45 | H68 | H69 | 120.0° | 120.1° |
| H64 | C43 | C44 | C46 | 55.8° | 53.0° |
| H64 | C43 | C44 | H65 | 176.2° | 67.0° |
| H64 | C43 | C44 | H66 | 64.7° | 173.0° |
| H64 | C43 | C45 | H67 | 62.0° | 175.4° |
| H64 | C43 | C45 | H68 | 58.0° | 64.6° |
| H64 | C43 | C45 | H69 | 178.0° | 55.5° |
| C46 | C44 | H65 | H66 | 118.7° | 119.9° |
| C44 | C46 | H70 | H71 | 120.0° | 120.0° |
| C44 | C46 | H70 | H72 | 120.0° | 120.0° |
| C44 | C46 | H71 | H72 | 120.0° | 120.0° |
| H65 | C44 | C46 | H70 | 59.5° | 64.2° |
| H65 | C44 | C46 | H71 | 179.6° | 175.7° |
| H65 | C44 | C46 | H72 | 60.4° | 55.8° |
| H66 | C44 | C46 | H70 | 59.6° | 55.7° |
| H66 | C44 | C46 | H71 | 60.5° | 64.3° |
| H66 | C44 | C46 | H72 | 179.6° | 175.7° |
| H67 | C45 | H68 | H69 | 120.0° | 119.9° |
| H70 | C46 | H71 | H72 | 120.0° | 120.0° |
| C47 | N9 | H73 | C42 | 180.0° | 180.0° |
| N9 | C47 | C48 | C49 | 119.6° | 120.0° |
| N9 | C47 | C48 | H74 | 123.9° | 120.0° |
| N9 | C47 | C49 | H74 | 119.6° | 120.0° |
| N9 | C47 | C48 | O10 | 26.8° | 0.0° |
| N9 | C47 | C48 | O11 | 157.5° | 180.0° |
| N9 | C47 | C49 | C50 | 175.5° | 65.0° |
| N9 | C47 | C49 | H75 | 64.1° | 55.0° |
| N9 | C47 | C49 | H76 | 55.1° | 175.0° |
| H73 | N9 | C47 | C48 | 79.9° | 95.0° |
| H73 | N9 | C47 | C49 | 38.4° | 25.0° |
| H73 | N9 | C47 | H74 | 157.0° | 145.0° |
| C48 | C47 | C49 | H74 | 116.7° | 120.0° |
| C47 | C48 | O10 | O11 | 175.4° | 179.9° |
| C48 | C47 | C49 | C50 | 51.8° | 175.0° |
| C48 | C47 | C49 | H75 | 172.2° | 64.9° |
| C48 | C47 | C49 | H76 | 68.6° | 55.0° |
| C47 | C48 | O11 | H81 | 175.4° | 180.0° |
| C48 | C47 | N9 | C42 | 100.2° | 85.0° |
| C49 | C47 | C48 | O10 | 92.8° | 119.9° |
| C49 | C47 | C48 | O11 | 82.9° | 60.0° |
| C47 | C49 | C50 | H75 | 120.4° | 120.1° |
| C47 | C49 | C50 | H76 | 120.4° | 120.0° |
| C47 | C49 | H75 | H76 | 118.9° | 120.0° |
| C47 | C49 | C50 | N10 | 77.4° | 95.0° |
| C47 | C49 | C50 | C51 | 106.9° | 85.3° |
| C49 | C47 | N9 | C42 | 141.6° | 155.0° |
| H74 | C47 | C48 | O10 | 150.7° | 120.1° |
| H74 | C47 | C48 | O11 | 33.6° | 60.0° |
| H74 | C47 | C49 | C50 | 64.9° | 55.0° |
| H74 | C47 | C49 | H75 | 55.5° | 175.0° |
| H74 | C47 | C49 | H76 | 174.7° | 65.0° |
| H74 | C47 | N9 | C42 | 23.0° | 35.0° |
| O10 | C48 | O11 | H81 | 0.0° | 0.1° |
| C50 | C49 | H75 | H76 | 118.9° | 120.0° |
| C49 | C50 | N10 | C51 | 176.8° | 179.7° |
| C49 | C50 | N10 | C52 | 178.7° | 180.0° |
| C49 | C50 | N10 | H77 | 1.3° | 0.1° |
| C49 | C50 | C51 | N11 | 177.9° | 180.0° |
| C49 | C50 | C51 | H78 | 2.1° | 0.0° |
| H75 | C49 | C50 | N10 | 43.0° | 25.0° |
| H75 | C49 | C50 | C51 | 132.7° | 154.6° |
| H76 | C49 | C50 | N10 | 162.3° | 145.0° |
| H76 | C49 | C50 | C51 | 13.5° | 34.7° |
| C50 | N10 | C52 | H77 | 180.0° | 179.9° |
| N10 | C50 | C51 | N11 | 1.7° | 0.3° |
| N10 | C50 | C51 | H78 | 178.3° | 179.7° |
| C50 | N10 | C52 | N11 | 1.2° | 0.2° |
| C50 | N10 | C52 | H79 | 178.9° | 180.0° |
| C51 | C50 | N10 | C52 | 1.8° | 0.3° |
| C51 | C50 | N10 | H77 | 178.2° | 179.8° |
| C50 | C51 | N11 | H78 | 180.0° | 180.0° |
| C50 | C51 | N11 | C52 | 1.1° | 0.2° |
| C50 | C51 | N11 | H80 | 178.9° | 180.0° |
| N10 | C52 | N11 | C51 | 0.0° | 0.0° |
| N10 | C52 | N11 | H79 | 180.0° | 179.8° |
| N10 | C52 | N11 | H80 | 180.0° | 179.8° |
| H77 | N10 | C52 | N11 | 178.8° | 179.9° |
| H77 | N10 | C52 | H79 | 1.1° | 0.1° |
| C51 | N11 | C52 | H80 | 180.0° | 179.8° |
| C51 | N11 | C52 | H79 | 180.0° | 179.8° |
| H78 | C51 | N11 | C52 | 178.9° | 179.8° |
| H78 | C51 | N11 | H80 | 1.1° | 0.0° |
| H79 | C52 | N11 | H80 | 0.0° | 0.0° |
