PRD_002426
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| C2 | O2 | doub | 1.21Å | 1.19Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O4 | C6 | doub | 1.21Å | 1.20Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| O5 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | C11 | sing | 1.47Å | 1.45Å | |
| N3 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| O8 | C16 | sing | 1.43Å | 1.40Å | |
| O9 | C17 | doub | 1.21Å | 1.19Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| O7 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | O6 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | O6 | sing | 1.43Å | 1.40Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| O7 | H21 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | N5 | sing | 1.46Å | 1.46Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| N5 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | O10 | doub | 1.21Å | 1.20Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H34 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H35 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H37 | sing | 1.08Å | 1.08Å | |
| C27 | H38 | sing | 1.08Å | 1.08Å | |
| N6 | C28 | sing | 1.47Å | 1.44Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | O11 | doub | 1.21Å | 1.19Å | |
| N7 | C30 | sing | 1.46Å | 1.45Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | C34 | sing | 1.51Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | O12 | sing | 1.43Å | 1.41Å | |
| C34 | O13 | doub | 1.21Å | 1.20Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| O12 | H50 | sing | 0.97Å | 0.95Å | |
| N8 | C35 | sing | 1.47Å | 1.44Å | |
| N8 | H51 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.52Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | O14 | doub | 1.21Å | 1.18Å | |
| C37 | O15 | sing | 1.43Å | 1.40Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | H54 | sing | 1.09Å | 1.10Å | |
| O15 | H55 | sing | 0.97Å | 0.95Å | |
| N9 | C38 | sing | 1.46Å | 1.46Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C42 | sing | 1.51Å | 1.53Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | O16 | sing | 1.43Å | 1.40Å | |
| C42 | O17 | doub | 1.21Å | 1.18Å | |
| N9 | H56 | sing | 0.97Å | 1.00Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| C40 | H59 | sing | 1.09Å | 1.10Å | |
| C40 | H60 | sing | 1.09Å | 1.10Å | |
| C41 | H61 | sing | 1.09Å | 1.10Å | |
| C41 | H62 | sing | 1.09Å | 1.10Å | |
| C41 | H63 | sing | 1.09Å | 1.10Å | |
| O16 | H64 | sing | 0.97Å | 0.95Å | |
| N10 | C43 | sing | 1.46Å | 1.46Å | |
| N10 | H65 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H66 | sing | 1.09Å | 1.10Å | |
| C44 | O18 | doub | 1.21Å | 1.18Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.52Å | |
| C46 | C48 | sing | 1.53Å | 1.52Å | |
| C46 | H69 | sing | 1.09Å | 1.10Å | |
| C47 | H70 | sing | 1.09Å | 1.10Å | |
| C47 | H71 | sing | 1.09Å | 1.10Å | |
| C47 | H72 | sing | 1.09Å | 1.10Å | |
| C48 | H73 | sing | 1.09Å | 1.10Å | |
| C48 | H74 | sing | 1.09Å | 1.10Å | |
| C48 | H75 | sing | 1.09Å | 1.10Å | |
| N11 | C49 | sing | 1.47Å | 1.45Å | |
| N11 | H76 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.53Å | |
| C49 | C51 | sing | 1.53Å | 1.53Å | |
| C49 | H77 | sing | 1.09Å | 1.10Å | |
| C50 | O19 | doub | 1.21Å | 1.26Å | |
| C50 | O21 | sing | 1.34Å | 1.26Å | |
| C51 | O20 | sing | 1.43Å | 1.41Å | |
| C51 | H78 | sing | 1.09Å | 1.10Å | |
| C51 | H79 | sing | 1.09Å | 1.10Å | |
| O20 | H80 | sing | 0.97Å | 0.95Å | |
| O21 | H81 | sing | 0.97Å | 0.95Å | |
| C2 | N1 | sing | 1.35Å | 1.44Å | |
| C6 | N4 | sing | 1.35Å | 1.43Å | |
| C17 | N5 | sing | 1.35Å | 1.45Å | |
| C20 | N6 | sing | 1.35Å | 1.43Å | |
| C29 | N7 | sing | 1.35Å | 1.44Å | |
| C34 | N8 | sing | 1.35Å | 1.45Å | |
| C36 | N9 | sing | 1.35Å | 1.46Å | |
| C42 | N10 | sing | 1.35Å | 1.47Å | |
| C44 | N11 | sing | 1.35Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 106.5° | 109.5° |
| O1 | C1 | C3 | 107.9° | 109.5° |
| O1 | C1 | H1 | 112.7° | 109.5° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| O2 | C2 | C1 | 123.9° | 120.0° |
| O2 | C2 | N1 | 121.1° | 120.0° |
| C2 | C1 | C3 | 108.1° | 109.5° |
| C2 | C1 | H1 | 110.7° | 109.5° |
| C1 | C2 | N1 | 115.1° | 120.0° |
| C1 | C3 | O3 | 110.1° | 109.5° |
| C1 | C3 | C4 | 109.8° | 109.5° |
| C3 | C1 | H1 | 110.7° | 109.5° |
| C1 | C3 | H2 | 108.6° | 109.5° |
| O3 | C3 | C4 | 109.6° | 109.5° |
| O3 | C3 | H2 | 110.3° | 109.4° |
| C3 | O3 | H7 | 109.5° | 114.0° |
| C4 | C3 | H2 | 108.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| O4 | C6 | C5 | 122.6° | 120.0° |
| O4 | C6 | N4 | 122.4° | 120.0° |
| C6 | C5 | C7 | 105.6° | 109.5° |
| C6 | C5 | N1 | 110.5° | 109.4° |
| C6 | C5 | H8 | 110.0° | 109.5° |
| C5 | C6 | N4 | 114.9° | 120.0° |
| O5 | C7 | C5 | 108.9° | 109.5° |
| O5 | C7 | C8 | 109.1° | 109.5° |
| O5 | C7 | H9 | 109.3° | 109.5° |
| C7 | O5 | H16 | 109.5° | 114.0° |
| C5 | C7 | C8 | 114.1° | 109.5° |
| C7 | C5 | N1 | 109.7° | 109.4° |
| C7 | C5 | H8 | 109.8° | 109.5° |
| C5 | C7 | H9 | 107.6° | 109.5° |
| C7 | C8 | C9 | 126.6° | 126.6° |
| C7 | C8 | N3 | 127.4° | 126.6° |
| C8 | C7 | H9 | 107.7° | 109.5° |
| N1 | C5 | H8 | 111.1° | 109.5° |
| C5 | N1 | H15 | 120.7° | 120.1° |
| C5 | N1 | C2 | 118.7° | 120.0° |
| C9 | C8 | N3 | 106.0° | 106.8° |
| C8 | C9 | N2 | 108.2° | 108.0° |
| C8 | C9 | H10 | 125.9° | 126.0° |
| C8 | N3 | C11 | 126.8° | 126.4° |
| C8 | N3 | C10 | 108.5° | 107.2° |
| C9 | N2 | C10 | 107.5° | 109.3° |
| N2 | C9 | H10 | 125.9° | 126.0° |
| C11 | N3 | C10 | 124.7° | 126.4° |
| N3 | C11 | H12 | 109.6° | 109.4° |
| N3 | C11 | H13 | 109.5° | 109.5° |
| N3 | C11 | H14 | 109.5° | 109.4° |
| N3 | C10 | N2 | 109.7° | 108.7° |
| N3 | C10 | H11 | 125.1° | 125.6° |
| N2 | C10 | H11 | 125.1° | 125.7° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H12 | C11 | H14 | 109.4° | 109.4° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H15 | N1 | C2 | 120.7° | 119.9° |
| O8 | C16 | C17 | 106.2° | 109.5° |
| O8 | C16 | C15 | 109.6° | 109.5° |
| C16 | O8 | H22 | 109.5° | 114.0° |
| O8 | C16 | H23 | 110.8° | 109.5° |
| O9 | C17 | C16 | 121.3° | 120.0° |
| O9 | C17 | N5 | 119.7° | 120.0° |
| C17 | C16 | C15 | 112.4° | 109.5° |
| C17 | C16 | H23 | 109.0° | 109.4° |
| C16 | C17 | N5 | 119.0° | 120.0° |
| C16 | C15 | O7 | 108.0° | 109.4° |
| C16 | C15 | C13 | 112.4° | 109.5° |
| C16 | C15 | H20 | 107.9° | 109.4° |
| C15 | C16 | H23 | 108.9° | 109.5° |
| O7 | C15 | C13 | 111.1° | 109.5° |
| O7 | C15 | H20 | 109.5° | 109.5° |
| C15 | O7 | H21 | 109.5° | 114.0° |
| C15 | C13 | O6 | 108.2° | 109.5° |
| C15 | C13 | C12 | 111.1° | 109.5° |
| C15 | C13 | H19 | 109.4° | 109.5° |
| C13 | C15 | H20 | 108.0° | 109.5° |
| O6 | C13 | C12 | 107.6° | 109.5° |
| C13 | O6 | C14 | 113.0° | 114.0° |
| O6 | C13 | H19 | 111.2° | 109.5° |
| C13 | C12 | N4 | 106.5° | 109.5° |
| C13 | C12 | H17 | 110.2° | 109.4° |
| C13 | C12 | H18 | 110.2° | 109.5° |
| C12 | C13 | H19 | 109.4° | 109.4° |
| O6 | C14 | H25 | 109.5° | 109.5° |
| O6 | C14 | H26 | 109.5° | 109.5° |
| O6 | C14 | H27 | 109.5° | 109.4° |
| N4 | C12 | H17 | 110.2° | 109.4° |
| N4 | C12 | H18 | 110.2° | 109.5° |
| C12 | N4 | H24 | 117.1° | 120.0° |
| C12 | N4 | C6 | 125.8° | 120.0° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H24 | N4 | C6 | 117.1° | 120.0° |
| H25 | C14 | H26 | 109.4° | 109.5° |
| H25 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.5° |
| N5 | C18 | H28 | 109.5° | 109.4° |
| N5 | C18 | H29 | 109.5° | 109.5° |
| N5 | C18 | H30 | 109.5° | 109.5° |
| C18 | N5 | C19 | 120.2° | 120.0° |
| C18 | N5 | C17 | 122.3° | 120.1° |
| H28 | C18 | H29 | 109.4° | 109.5° |
| H28 | C18 | H30 | 109.4° | 109.4° |
| H29 | C18 | H30 | 109.4° | 109.5° |
| N5 | C19 | C20 | 108.4° | 109.4° |
| N5 | C19 | C21 | 112.8° | 109.5° |
| N5 | C19 | H31 | 108.4° | 109.5° |
| C19 | N5 | C17 | 117.6° | 120.0° |
| C20 | C19 | C21 | 111.7° | 109.5° |
| C20 | C19 | H31 | 107.6° | 109.4° |
| C19 | C20 | O10 | 124.2° | 120.0° |
| C19 | C20 | N6 | 115.0° | 120.0° |
| C21 | C19 | H31 | 107.7° | 109.5° |
| C19 | C21 | C22 | 110.5° | 109.5° |
| C19 | C21 | H32 | 109.2° | 109.5° |
| C19 | C21 | H33 | 109.2° | 109.5° |
| O10 | C20 | N6 | 120.8° | 120.0° |
| C22 | C21 | H32 | 109.3° | 109.5° |
| C22 | C21 | H33 | 109.2° | 109.4° |
| C21 | C22 | C23 | 119.4° | 120.0° |
| C21 | C22 | C27 | 120.8° | 120.0° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| C23 | C22 | C27 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | H34 | 119.7° | 120.0° |
| C22 | C27 | C26 | 119.2° | 120.0° |
| C22 | C27 | H38 | 120.3° | 120.0° |
| C24 | C23 | H34 | 119.7° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C23 | C24 | H35 | 120.3° | 120.0° |
| C25 | C24 | H35 | 120.3° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C24 | C25 | H36 | 120.2° | 120.0° |
| C26 | C25 | H36 | 120.1° | 120.0° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C25 | C26 | H37 | 119.4° | 120.0° |
| C27 | C26 | H37 | 119.4° | 120.0° |
| C26 | C27 | H38 | 120.4° | 120.0° |
| C28 | N6 | H39 | 120.8° | 120.0° |
| N6 | C28 | C29 | 111.4° | 109.5° |
| N6 | C28 | H40 | 109.0° | 109.5° |
| N6 | C28 | H41 | 109.0° | 109.5° |
| C28 | N6 | C20 | 118.5° | 120.0° |
| H39 | N6 | C20 | 120.7° | 120.0° |
| C29 | C28 | H40 | 109.0° | 109.4° |
| C29 | C28 | H41 | 109.0° | 109.5° |
| C28 | C29 | O11 | 120.0° | 120.0° |
| C28 | C29 | N7 | 117.0° | 120.0° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| O11 | C29 | N7 | 122.9° | 120.0° |
| N7 | C30 | C31 | 109.8° | 109.5° |
| N7 | C30 | C34 | 107.2° | 109.5° |
| C30 | N7 | H42 | 120.2° | 120.0° |
| N7 | C30 | H43 | 109.3° | 109.5° |
| C30 | N7 | C29 | 119.7° | 120.0° |
| C31 | C30 | C34 | 113.3° | 109.4° |
| C30 | C31 | C32 | 110.0° | 109.4° |
| C30 | C31 | C33 | 108.6° | 109.5° |
| C30 | C31 | O12 | 112.6° | 109.5° |
| C31 | C30 | H43 | 108.6° | 109.5° |
| C30 | C34 | O13 | 121.8° | 120.0° |
| C34 | C30 | H43 | 108.5° | 109.5° |
| C30 | C34 | N8 | 115.9° | 120.0° |
| C32 | C31 | C33 | 108.6° | 109.5° |
| C32 | C31 | O12 | 107.8° | 109.5° |
| C31 | C32 | H44 | 109.5° | 109.5° |
| C31 | C32 | H45 | 109.5° | 109.4° |
| C31 | C32 | H46 | 109.4° | 109.4° |
| C33 | C31 | O12 | 109.1° | 109.5° |
| C31 | C33 | H47 | 109.5° | 109.4° |
| C31 | C33 | H48 | 109.5° | 109.5° |
| C31 | C33 | H49 | 109.4° | 109.5° |
| C31 | O12 | H50 | 109.5° | 114.0° |
| O13 | C34 | N8 | 122.2° | 120.0° |
| H42 | N7 | C29 | 120.1° | 120.0° |
| H44 | C32 | H45 | 109.5° | 109.5° |
| H44 | C32 | H46 | 109.4° | 109.5° |
| H45 | C32 | H46 | 109.5° | 109.5° |
| H47 | C33 | H48 | 109.5° | 109.4° |
| H47 | C33 | H49 | 109.4° | 109.5° |
| H48 | C33 | H49 | 109.4° | 109.5° |
| C35 | N8 | H51 | 120.2° | 120.0° |
| N8 | C35 | C36 | 105.5° | 109.4° |
| N8 | C35 | C37 | 109.8° | 109.5° |
| N8 | C35 | H52 | 110.6° | 109.5° |
| C35 | N8 | C34 | 119.6° | 120.0° |
| H51 | N8 | C34 | 120.2° | 120.0° |
| C36 | C35 | C37 | 111.9° | 109.5° |
| C36 | C35 | H52 | 109.4° | 109.5° |
| C35 | C36 | O14 | 119.0° | 120.0° |
| C35 | C36 | N9 | 121.7° | 120.0° |
| C37 | C35 | H52 | 109.6° | 109.5° |
| C35 | C37 | O15 | 111.2° | 109.5° |
| C35 | C37 | H53 | 109.0° | 109.5° |
| C35 | C37 | H54 | 109.1° | 109.4° |
| O14 | C36 | N9 | 119.3° | 120.0° |
| O15 | C37 | H53 | 109.0° | 109.5° |
| O15 | C37 | H54 | 109.0° | 109.5° |
| C37 | O15 | H55 | 109.5° | 114.0° |
| H53 | C37 | H54 | 109.5° | 109.4° |
| N9 | C38 | C39 | 110.2° | 109.5° |
| N9 | C38 | C42 | 102.8° | 109.5° |
| C38 | N9 | H56 | 121.6° | 120.0° |
| N9 | C38 | H57 | 110.3° | 109.5° |
| C38 | N9 | C36 | 117.0° | 120.0° |
| C39 | C38 | C42 | 114.7° | 109.5° |
| C38 | C39 | C40 | 111.1° | 109.5° |
| C38 | C39 | C41 | 108.6° | 109.5° |
| C38 | C39 | O16 | 109.6° | 109.5° |
| C39 | C38 | H57 | 109.4° | 109.4° |
| C38 | C42 | O17 | 120.8° | 120.0° |
| C42 | C38 | H57 | 109.3° | 109.4° |
| C38 | C42 | N10 | 116.5° | 120.1° |
| C40 | C39 | C41 | 107.9° | 109.5° |
| C40 | C39 | O16 | 110.1° | 109.5° |
| C39 | C40 | H58 | 109.5° | 109.4° |
| C39 | C40 | H59 | 109.5° | 109.5° |
| C39 | C40 | H60 | 109.5° | 109.4° |
| C41 | C39 | O16 | 109.6° | 109.4° |
| C39 | C41 | H61 | 109.5° | 109.5° |
| C39 | C41 | H62 | 109.5° | 109.5° |
| C39 | C41 | H63 | 109.4° | 109.4° |
| C39 | O16 | H64 | 109.5° | 114.0° |
| O17 | C42 | N10 | 122.7° | 120.0° |
| H56 | N9 | C36 | 121.5° | 120.0° |
| H58 | C40 | H59 | 109.5° | 109.5° |
| H58 | C40 | H60 | 109.5° | 109.5° |
| H59 | C40 | H60 | 109.4° | 109.5° |
| H61 | C41 | H62 | 109.5° | 109.5° |
| H61 | C41 | H63 | 109.5° | 109.5° |
| H62 | C41 | H63 | 109.5° | 109.5° |
| C43 | N10 | H65 | 116.3° | 119.9° |
| N10 | C43 | C44 | 111.9° | 109.5° |
| N10 | C43 | C45 | 108.2° | 109.5° |
| N10 | C43 | H66 | 108.7° | 109.4° |
| C43 | N10 | C42 | 127.4° | 120.1° |
| H65 | N10 | C42 | 116.3° | 120.0° |
| C44 | C43 | C45 | 112.1° | 109.5° |
| C44 | C43 | H66 | 107.9° | 109.5° |
| C43 | C44 | O18 | 119.3° | 120.0° |
| C43 | C44 | N11 | 121.2° | 120.0° |
| C45 | C43 | H66 | 108.0° | 109.4° |
| C43 | C45 | C46 | 111.2° | 109.5° |
| C43 | C45 | H67 | 109.1° | 109.4° |
| C43 | C45 | H68 | 109.0° | 109.4° |
| O18 | C44 | N11 | 119.5° | 120.0° |
| C46 | C45 | H67 | 109.1° | 109.5° |
| C46 | C45 | H68 | 109.0° | 109.5° |
| C45 | C46 | C47 | 112.3° | 109.4° |
| C45 | C46 | C48 | 111.6° | 109.5° |
| C45 | C46 | H69 | 107.1° | 109.4° |
| H67 | C45 | H68 | 109.4° | 109.5° |
| C47 | C46 | C48 | 111.2° | 109.5° |
| C47 | C46 | H69 | 107.1° | 109.5° |
| C46 | C47 | H70 | 109.5° | 109.5° |
| C46 | C47 | H71 | 109.5° | 109.4° |
| C46 | C47 | H72 | 109.4° | 109.5° |
| C48 | C46 | H69 | 107.1° | 109.5° |
| C46 | C48 | H73 | 109.5° | 109.4° |
| C46 | C48 | H74 | 109.5° | 109.5° |
| C46 | C48 | H75 | 109.5° | 109.4° |
| H70 | C47 | H71 | 109.5° | 109.5° |
| H70 | C47 | H72 | 109.4° | 109.5° |
| H71 | C47 | H72 | 109.5° | 109.5° |
| H73 | C48 | H74 | 109.5° | 109.5° |
| H73 | C48 | H75 | 109.5° | 109.5° |
| H74 | C48 | H75 | 109.4° | 109.5° |
| C49 | N11 | H76 | 120.8° | 120.0° |
| N11 | C49 | C50 | 108.1° | 109.5° |
| N11 | C49 | C51 | 111.0° | 109.5° |
| N11 | C49 | H77 | 109.9° | 109.4° |
| C49 | N11 | C44 | 118.5° | 120.0° |
| H76 | N11 | C44 | 120.7° | 119.9° |
| C50 | C49 | C51 | 110.0° | 109.5° |
| C50 | C49 | H77 | 108.9° | 109.5° |
| C49 | C50 | O19 | 120.1° | 120.0° |
| C49 | C50 | O21 | 119.8° | 120.0° |
| C51 | C49 | H77 | 108.9° | 109.5° |
| C49 | C51 | O20 | 108.9° | 109.5° |
| C49 | C51 | H78 | 109.6° | 109.5° |
| C49 | C51 | H79 | 109.6° | 109.5° |
| O19 | C50 | O21 | 120.0° | 120.0° |
| C50 | O21 | H81 | 109.5° | 117.0° |
| O20 | C51 | H78 | 109.6° | 109.4° |
| O20 | C51 | H79 | 109.6° | 109.4° |
| C51 | O20 | H80 | 109.5° | 114.0° |
| H78 | C51 | H79 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 146.6° | 5.0° |
| O1 | C1 | C2 | C3 | 115.7° | 120.0° |
| O1 | C1 | C2 | H1 | 122.9° | 120.0° |
| O1 | C1 | C3 | H1 | 123.8° | 120.0° |
| O1 | C1 | C3 | O3 | 60.0° | 65.0° |
| O1 | C1 | C3 | C4 | 179.3° | 55.0° |
| O1 | C1 | C3 | H2 | 60.8° | 175.0° |
| O1 | C1 | C2 | N1 | 33.7° | 175.0° |
| O2 | C2 | C1 | N1 | 179.7° | 180.0° |
| O2 | C2 | C1 | C3 | 97.7° | 115.0° |
| O2 | C2 | C1 | H1 | 23.7° | 125.0° |
| O2 | C2 | N1 | C5 | 0.6° | 0.0° |
| O2 | C2 | N1 | H15 | 179.5° | 180.0° |
| C2 | C1 | C3 | H1 | 121.4° | 120.0° |
| C2 | C1 | C3 | O3 | 174.8° | 55.0° |
| C2 | C1 | C3 | C4 | 64.5° | 175.0° |
| C2 | C1 | C3 | H2 | 54.0° | 65.0° |
| C2 | C1 | O1 | H6 | 180.0° | 60.0° |
| C1 | C2 | N1 | C5 | 179.2° | 180.0° |
| C1 | C2 | N1 | H15 | 0.8° | 0.0° |
| C1 | C3 | O3 | C4 | 120.8° | 120.0° |
| C1 | C3 | O3 | H2 | 119.8° | 120.0° |
| C1 | C3 | C4 | H2 | 118.5° | 120.0° |
| C1 | C3 | C4 | H3 | 179.9° | 60.0° |
| C1 | C3 | C4 | H4 | 60.0° | 180.0° |
| C1 | C3 | C4 | H5 | 60.0° | 60.0° |
| C3 | C1 | O1 | H6 | 64.2° | 60.0° |
| C1 | C3 | O3 | H7 | 180.0° | 60.0° |
| C3 | C1 | C2 | N1 | 82.0° | 65.0° |
| O3 | C3 | C4 | H2 | 120.5° | 120.0° |
| O3 | C3 | C1 | H1 | 63.8° | 175.0° |
| O3 | C3 | C4 | H3 | 59.1° | 180.0° |
| O3 | C3 | C4 | H4 | 61.0° | 60.0° |
| O3 | C3 | C4 | H5 | 179.0° | 60.0° |
| C4 | C3 | C1 | H1 | 56.9° | 65.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | O3 | H7 | 59.2° | 60.0° |
| H1 | C1 | C3 | H2 | 175.4° | 55.0° |
| H1 | C1 | O1 | H6 | 58.4° | 180.0° |
| H1 | C1 | C2 | N1 | 156.6° | 55.0° |
| H2 | C3 | C4 | H3 | 61.4° | 60.0° |
| H2 | C3 | C4 | H4 | 178.5° | 60.0° |
| H2 | C3 | C4 | H5 | 58.6° | 180.0° |
| H2 | C3 | O3 | H7 | 60.2° | 180.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| O4 | C6 | C5 | N4 | 178.8° | 180.0° |
| O4 | C6 | C5 | C7 | 88.3° | 120.0° |
| O4 | C6 | C5 | N1 | 30.3° | 0.1° |
| O4 | C6 | C5 | H8 | 153.3° | 120.0° |
| O4 | C6 | N4 | C12 | 2.0° | 0.1° |
| O4 | C6 | N4 | H24 | 178.1° | 179.9° |
| C6 | C5 | C7 | O5 | 66.0° | 60.0° |
| C6 | C5 | C7 | N1 | 119.1° | 119.9° |
| C6 | C5 | C7 | H8 | 118.5° | 120.1° |
| C6 | C5 | C7 | C8 | 171.8° | 180.0° |
| C6 | C5 | N1 | H8 | 122.4° | 120.1° |
| C6 | C5 | C7 | H9 | 52.4° | 59.9° |
| C6 | C5 | N1 | H15 | 50.5° | 24.9° |
| C5 | C6 | N4 | C12 | 176.8° | 179.9° |
| C5 | C6 | N4 | H24 | 3.2° | 0.0° |
| C6 | C5 | N1 | C2 | 129.5° | 155.0° |
| O5 | C7 | C5 | C8 | 122.2° | 120.0° |
| O5 | C7 | C5 | H9 | 118.4° | 120.0° |
| O5 | C7 | C8 | H9 | 118.5° | 120.0° |
| O5 | C7 | C5 | N1 | 174.9° | 180.0° |
| O5 | C7 | C8 | C9 | 123.1° | 35.0° |
| O5 | C7 | C8 | N3 | 54.7° | 144.7° |
| O5 | C7 | C5 | H8 | 52.5° | 60.0° |
| C5 | C7 | C8 | H9 | 119.3° | 120.0° |
| C7 | C5 | N1 | H8 | 121.6° | 120.0° |
| C5 | C7 | C8 | C9 | 114.8° | 85.0° |
| C5 | C7 | C8 | N3 | 67.4° | 95.3° |
| C7 | C5 | N1 | H15 | 65.5° | 95.0° |
| C5 | C7 | O5 | H16 | 180.0° | 59.9° |
| C7 | C5 | N1 | C2 | 114.5° | 85.0° |
| C7 | C5 | C6 | N4 | 90.5° | 60.0° |
| C8 | C7 | C5 | N1 | 52.6° | 60.0° |
| C7 | C8 | C9 | N3 | 178.2° | 179.7° |
| C7 | C8 | C9 | N2 | 178.9° | 180.0° |
| C7 | C8 | N3 | C11 | 1.3° | 0.0° |
| C7 | C8 | N3 | C10 | 178.8° | 179.9° |
| C8 | C7 | C5 | H8 | 69.7° | 60.0° |
| C7 | C8 | C9 | H10 | 1.0° | 0.0° |
| C8 | C7 | O5 | H16 | 54.8° | 60.1° |
| N1 | C5 | C7 | H9 | 66.8° | 60.0° |
| C5 | N1 | H15 | C2 | 180.0° | 179.9° |
| N1 | C5 | C6 | N4 | 150.9° | 179.9° |
| C8 | C9 | N2 | H10 | 179.9° | 180.0° |
| C9 | C8 | N3 | C11 | 179.5° | 179.8° |
| C9 | C8 | N3 | C10 | 0.6° | 0.4° |
| C8 | C9 | N2 | C10 | 0.6° | 0.0° |
| C9 | C8 | C7 | H9 | 4.6° | 155.0° |
| N3 | C8 | C9 | N2 | 0.7° | 0.2° |
| C8 | N3 | C11 | C10 | 179.9° | 179.8° |
| C8 | N3 | C10 | N2 | 0.3° | 0.4° |
| N3 | C8 | C7 | H9 | 173.2° | 24.7° |
| N3 | C8 | C9 | H10 | 179.2° | 179.8° |
| C8 | N3 | C10 | H11 | 179.8° | 179.9° |
| C8 | N3 | C11 | H12 | 180.0° | 90.0° |
| C8 | N3 | C11 | H13 | 60.0° | 150.0° |
| C8 | N3 | C11 | H14 | 60.0° | 29.9° |
| C9 | N2 | C10 | N3 | 0.2° | 0.2° |
| C9 | N2 | C10 | H11 | 179.8° | 179.9° |
| C11 | N3 | C10 | N2 | 179.8° | 179.8° |
| C11 | N3 | C10 | H11 | 0.2° | 0.0° |
| N3 | C11 | H12 | H13 | 120.0° | 120.0° |
| N3 | C11 | H12 | H14 | 120.1° | 119.9° |
| N3 | C11 | H13 | H14 | 120.1° | 120.0° |
| N3 | C10 | N2 | H11 | 180.0° | 179.7° |
| C10 | N3 | C11 | H12 | 0.1° | 89.9° |
| C10 | N3 | C11 | H13 | 119.9° | 30.2° |
| C10 | N3 | C11 | H14 | 120.1° | 150.2° |
| C10 | N2 | C9 | H10 | 179.4° | 180.0° |
| H8 | C5 | C7 | H9 | 170.9° | 180.0° |
| H8 | C5 | N1 | H15 | 172.9° | 145.0° |
| H8 | C5 | N1 | C2 | 7.1° | 34.9° |
| H8 | C5 | C6 | N4 | 27.9° | 60.0° |
| H9 | C7 | O5 | H16 | 62.7° | 179.9° |
| H12 | C11 | H13 | H14 | 119.9° | 120.0° |
| O8 | C16 | C17 | O9 | 12.7° | 96.0° |
| O8 | C16 | C17 | C15 | 119.8° | 120.0° |
| O8 | C16 | C17 | H23 | 119.4° | 120.0° |
| O8 | C16 | C15 | H23 | 121.3° | 120.0° |
| O8 | C16 | C15 | O7 | 60.7° | 59.4° |
| O8 | C16 | C15 | C13 | 62.1° | 179.4° |
| O8 | C16 | C15 | H20 | 179.0° | 60.6° |
| O8 | C16 | C17 | N5 | 167.3° | 84.1° |
| O9 | C17 | C16 | N5 | 180.0° | 180.0° |
| O9 | C17 | C16 | C15 | 107.1° | 24.1° |
| O9 | C17 | C16 | H23 | 132.1° | 144.0° |
| O9 | C17 | N5 | C18 | 178.5° | 175.1° |
| O9 | C17 | N5 | C19 | 0.9° | 5.0° |
| C17 | C16 | C15 | H23 | 120.9° | 120.0° |
| C17 | C16 | C15 | O7 | 178.6° | 60.6° |
| C17 | C16 | C15 | C13 | 55.7° | 59.4° |
| C17 | C16 | C15 | H20 | 63.2° | 179.4° |
| C17 | C16 | O8 | H22 | 5.5° | 60.0° |
| C16 | C17 | N5 | C18 | 1.6° | 4.9° |
| C16 | C17 | N5 | C19 | 179.0° | 175.0° |
| C16 | C15 | O7 | C13 | 123.7° | 120.0° |
| C16 | C15 | O7 | H20 | 117.2° | 120.0° |
| C16 | C15 | C13 | H20 | 118.9° | 120.0° |
| C16 | C15 | C13 | O6 | 72.4° | 65.5° |
| C16 | C15 | C13 | C12 | 169.7° | 174.5° |
| C16 | C15 | C13 | H19 | 48.8° | 54.6° |
| C16 | C15 | O7 | H21 | 180.0° | 70.2° |
| C15 | C16 | O8 | H22 | 116.2° | 60.0° |
| C15 | C16 | C17 | N5 | 72.8° | 155.9° |
| O7 | C15 | C13 | H20 | 120.0° | 120.0° |
| O7 | C15 | C13 | O6 | 166.4° | 174.5° |
| O7 | C15 | C13 | C12 | 48.5° | 54.5° |
| O7 | C15 | C13 | H19 | 72.3° | 65.4° |
| O7 | C15 | C16 | H23 | 60.6° | 179.4° |
| C15 | C13 | O6 | C12 | 120.1° | 120.0° |
| C15 | C13 | O6 | H19 | 120.1° | 120.0° |
| C15 | C13 | C12 | H19 | 120.9° | 119.9° |
| C15 | C13 | O6 | C14 | 154.5° | 110.6° |
| C15 | C13 | C12 | N4 | 50.2° | 180.0° |
| C15 | C13 | C12 | H17 | 69.4° | 60.1° |
| C15 | C13 | C12 | H18 | 169.7° | 59.9° |
| C13 | C15 | O7 | H21 | 56.3° | 49.9° |
| C13 | C15 | C16 | H23 | 176.6° | 60.6° |
| O6 | C13 | C12 | H19 | 120.9° | 120.0° |
| O6 | C13 | C12 | N4 | 68.1° | 59.9° |
| O6 | C13 | C12 | H17 | 172.4° | 60.0° |
| O6 | C13 | C12 | H18 | 51.4° | 180.0° |
| O6 | C13 | C15 | H20 | 46.4° | 54.5° |
| C13 | O6 | C14 | H25 | 180.0° | 54.2° |
| C13 | O6 | C14 | H26 | 60.0° | 65.8° |
| C13 | O6 | C14 | H27 | 59.9° | 174.3° |
| C12 | C13 | O6 | C14 | 85.4° | 129.3° |
| C13 | C12 | N4 | H17 | 119.5° | 119.9° |
| C13 | C12 | N4 | H18 | 119.5° | 120.1° |
| C13 | C12 | H17 | H18 | 121.4° | 120.0° |
| C12 | C13 | C15 | H20 | 71.5° | 65.6° |
| C13 | C12 | N4 | H24 | 51.7° | 0.1° |
| C13 | C12 | N4 | C6 | 128.3° | 180.0° |
| C14 | O6 | C13 | H19 | 34.4° | 9.4° |
| O6 | C14 | H25 | H26 | 120.0° | 120.0° |
| O6 | C14 | H25 | H27 | 120.1° | 120.0° |
| O6 | C14 | H26 | H27 | 120.0° | 119.9° |
| N4 | C12 | H17 | H18 | 121.4° | 120.0° |
| N4 | C12 | C13 | H19 | 171.1° | 60.1° |
| C12 | N4 | H24 | C6 | 180.0° | 179.9° |
| H17 | C12 | C13 | H19 | 51.5° | 180.0° |
| H17 | C12 | N4 | H24 | 171.2° | 120.0° |
| H17 | C12 | N4 | C6 | 8.7° | 60.1° |
| H18 | C12 | C13 | H19 | 69.5° | 60.0° |
| H18 | C12 | N4 | H24 | 67.8° | 119.9° |
| H18 | C12 | N4 | C6 | 112.2° | 60.0° |
| H19 | C13 | C15 | H20 | 167.7° | 174.6° |
| H20 | C15 | O7 | H21 | 62.8° | 169.9° |
| H20 | C15 | C16 | H23 | 57.7° | 59.4° |
| H22 | O8 | C16 | H23 | 123.7° | 180.0° |
| H23 | C16 | C17 | N5 | 47.9° | 35.9° |
| H25 | C14 | H26 | H27 | 120.0° | 120.1° |
| N5 | C18 | H28 | H29 | 120.1° | 120.1° |
| N5 | C18 | H28 | H30 | 120.1° | 119.9° |
| N5 | C18 | H29 | H30 | 120.0° | 120.0° |
| C18 | N5 | C19 | C17 | 179.4° | 179.9° |
| C18 | N5 | C19 | C20 | 52.2° | 60.1° |
| C18 | N5 | C19 | C21 | 72.1° | 59.9° |
| C18 | N5 | C19 | H31 | 168.7° | 180.0° |
| H28 | C18 | H29 | H30 | 119.9° | 120.0° |
| H28 | C18 | N5 | C19 | 180.0° | 89.8° |
| H28 | C18 | N5 | C17 | 0.6° | 90.3° |
| H29 | C18 | N5 | C19 | 60.0° | 30.3° |
| H29 | C18 | N5 | C17 | 120.6° | 149.6° |
| H30 | C18 | N5 | C19 | 60.0° | 150.3° |
| H30 | C18 | N5 | C17 | 119.4° | 29.6° |
| N5 | C19 | C20 | C21 | 125.0° | 120.0° |
| N5 | C19 | C20 | H31 | 117.0° | 120.0° |
| N5 | C19 | C21 | H31 | 119.5° | 120.1° |
| N5 | C19 | C20 | O10 | 134.3° | 0.1° |
| N5 | C19 | C21 | C22 | 156.2° | 65.0° |
| N5 | C19 | C21 | H32 | 36.0° | 55.0° |
| N5 | C19 | C21 | H33 | 83.7° | 175.0° |
| N5 | C19 | C20 | N6 | 46.8° | 180.0° |
| C20 | C19 | C21 | H31 | 118.0° | 119.9° |
| C19 | C20 | O10 | N6 | 178.8° | 180.0° |
| C20 | C19 | C21 | C22 | 81.3° | 175.0° |
| C20 | C19 | C21 | H32 | 158.5° | 65.0° |
| C20 | C19 | C21 | H33 | 38.8° | 55.0° |
| C19 | C20 | N6 | C28 | 179.8° | 180.0° |
| C19 | C20 | N6 | H39 | 0.2° | 0.0° |
| C20 | C19 | N5 | C17 | 128.4° | 120.0° |
| C21 | C19 | C20 | O10 | 9.4° | 120.0° |
| C19 | C21 | C22 | H32 | 120.2° | 120.0° |
| C19 | C21 | C22 | H33 | 120.1° | 120.0° |
| C19 | C21 | H32 | H33 | 119.5° | 120.0° |
| C19 | C21 | C22 | C23 | 77.2° | 90.0° |
| C19 | C21 | C22 | C27 | 103.0° | 90.3° |
| C21 | C19 | N5 | C17 | 107.3° | 120.0° |
| C21 | C19 | C20 | N6 | 171.8° | 60.0° |
| H31 | C19 | C20 | O10 | 108.6° | 120.0° |
| H31 | C19 | C21 | C22 | 36.6° | 55.0° |
| H31 | C19 | C21 | H32 | 83.6° | 175.0° |
| H31 | C19 | C21 | H33 | 156.8° | 64.9° |
| H31 | C19 | N5 | C17 | 11.8° | 0.1° |
| H31 | C19 | C20 | N6 | 70.3° | 60.0° |
| O10 | C20 | N6 | C28 | 1.3° | 0.0° |
| O10 | C20 | N6 | H39 | 178.7° | 179.9° |
| C22 | C21 | H32 | H33 | 119.6° | 120.0° |
| C21 | C22 | C23 | C27 | 179.8° | 179.7° |
| C21 | C22 | C23 | C24 | 179.2° | 180.0° |
| C21 | C22 | C23 | H34 | 0.8° | 0.0° |
| C21 | C22 | C27 | C26 | 179.5° | 179.8° |
| C21 | C22 | C27 | H38 | 0.5° | 0.0° |
| H32 | C21 | C22 | C23 | 42.9° | 30.0° |
| H32 | C21 | C22 | C27 | 136.8° | 149.7° |
| H33 | C21 | C22 | C23 | 162.7° | 150.0° |
| H33 | C21 | C22 | C27 | 17.1° | 29.7° |
| C22 | C23 | C24 | H34 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.9° | 0.0° |
| C22 | C23 | C24 | H35 | 179.0° | 179.9° |
| C23 | C22 | C27 | C26 | 0.3° | 0.5° |
| C23 | C22 | C27 | H38 | 179.7° | 179.7° |
| C27 | C22 | C23 | C24 | 0.6° | 0.2° |
| C27 | C22 | C23 | H34 | 179.4° | 179.7° |
| C22 | C27 | C26 | C25 | 0.2° | 0.5° |
| C22 | C27 | C26 | H38 | 180.0° | 179.8° |
| C22 | C27 | C26 | H37 | 179.8° | 179.8° |
| C23 | C24 | C25 | H35 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.8° | 0.1° |
| C23 | C24 | C25 | H36 | 179.2° | 179.9° |
| H34 | C23 | C24 | C25 | 179.1° | 180.0° |
| H34 | C23 | C24 | H35 | 0.9° | 0.1° |
| C24 | C25 | C26 | H36 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.2° |
| C24 | C25 | C26 | H37 | 179.5° | 180.0° |
| H35 | C24 | C25 | C26 | 179.1° | 179.9° |
| H35 | C24 | C25 | H36 | 0.9° | 0.1° |
| C25 | C26 | C27 | H37 | 180.0° | 179.8° |
| C25 | C26 | C27 | H38 | 179.8° | 179.7° |
| H36 | C25 | C26 | C27 | 179.6° | 179.8° |
| H36 | C25 | C26 | H37 | 0.5° | 0.1° |
| H37 | C26 | C27 | H38 | 0.2° | 0.0° |
| C28 | N6 | H39 | C20 | 180.0° | 179.9° |
| N6 | C28 | C29 | H40 | 120.3° | 120.0° |
| N6 | C28 | C29 | H41 | 120.3° | 120.0° |
| N6 | C28 | H40 | H41 | 119.2° | 120.0° |
| N6 | C28 | C29 | O11 | 30.4° | 0.0° |
| N6 | C28 | C29 | N7 | 148.0° | 180.0° |
| H39 | N6 | C28 | C29 | 24.2° | 0.0° |
| H39 | N6 | C28 | H40 | 96.0° | 119.9° |
| H39 | N6 | C28 | H41 | 144.5° | 120.1° |
| C29 | C28 | H40 | H41 | 119.1° | 120.0° |
| C28 | C29 | O11 | N7 | 178.3° | 180.0° |
| C28 | C29 | N7 | C30 | 179.6° | 179.9° |
| C28 | C29 | N7 | H42 | 0.4° | 0.0° |
| C29 | C28 | N6 | C20 | 155.8° | 180.0° |
| H40 | C28 | C29 | O11 | 150.7° | 120.0° |
| H40 | C28 | N6 | C20 | 84.0° | 60.0° |
| H40 | C28 | C29 | N7 | 27.7° | 60.0° |
| H41 | C28 | C29 | O11 | 89.9° | 120.0° |
| H41 | C28 | N6 | C20 | 35.5° | 60.0° |
| H41 | C28 | C29 | N7 | 91.7° | 60.0° |
| O11 | C29 | N7 | C30 | 1.2° | 0.0° |
| O11 | C29 | N7 | H42 | 178.8° | 179.9° |
| N7 | C30 | C31 | C34 | 119.8° | 120.0° |
| N7 | C30 | C31 | H43 | 119.5° | 120.0° |
| N7 | C30 | C34 | H43 | 118.0° | 120.1° |
| N7 | C30 | C31 | C32 | 69.3° | 59.6° |
| N7 | C30 | C31 | C33 | 172.0° | 60.3° |
| N7 | C30 | C31 | O12 | 51.0° | 179.7° |
| N7 | C30 | C34 | O13 | 40.9° | 20.9° |
| C30 | N7 | H42 | C29 | 180.0° | 179.9° |
| N7 | C30 | C34 | N8 | 137.2° | 159.0° |
| C31 | C30 | C34 | H43 | 120.7° | 120.0° |
| C30 | C31 | C32 | C33 | 118.8° | 120.0° |
| C30 | C31 | C32 | O12 | 123.1° | 120.0° |
| C30 | C31 | C33 | O12 | 123.1° | 120.0° |
| C31 | C30 | C34 | O13 | 80.4° | 99.0° |
| C31 | C30 | N7 | H42 | 73.3° | 95.0° |
| C30 | C31 | C32 | H44 | 180.0° | 67.1° |
| C30 | C31 | C32 | H45 | 59.9° | 172.9° |
| C30 | C31 | C32 | H46 | 60.0° | 52.9° |
| C30 | C31 | C33 | H47 | 179.9° | 60.0° |
| C30 | C31 | C33 | H48 | 60.0° | 180.0° |
| C30 | C31 | C33 | H49 | 60.0° | 60.0° |
| C30 | C31 | O12 | H50 | 180.0° | 60.0° |
| C31 | C30 | N7 | C29 | 106.7° | 85.0° |
| C31 | C30 | C34 | N8 | 101.5° | 81.0° |
| C34 | C30 | C31 | C32 | 170.9° | 179.6° |
| C34 | C30 | C31 | C33 | 52.2° | 59.7° |
| C34 | C30 | C31 | O12 | 68.9° | 60.3° |
| C30 | C34 | O13 | N8 | 177.9° | 179.9° |
| C34 | C30 | N7 | H42 | 50.2° | 24.9° |
| C30 | C34 | N8 | C35 | 179.7° | 175.2° |
| C30 | C34 | N8 | H51 | 0.3° | 4.8° |
| C34 | C30 | N7 | C29 | 129.8° | 155.0° |
| C32 | C31 | C33 | O12 | 117.3° | 120.0° |
| C32 | C31 | C30 | H43 | 50.2° | 60.4° |
| C31 | C32 | H44 | H45 | 120.1° | 120.0° |
| C31 | C32 | H44 | H46 | 119.9° | 120.0° |
| C31 | C32 | H45 | H46 | 119.9° | 120.0° |
| C32 | C31 | C33 | H47 | 60.3° | 180.0° |
| C32 | C31 | C33 | H48 | 179.6° | 60.1° |
| C32 | C31 | C33 | H49 | 59.6° | 60.0° |
| C32 | C31 | O12 | H50 | 58.4° | 60.0° |
| C33 | C31 | C30 | H43 | 68.5° | 179.6° |
| C33 | C31 | C32 | H44 | 61.3° | 52.9° |
| C33 | C31 | C32 | H45 | 58.8° | 67.1° |
| C33 | C31 | C32 | H46 | 178.8° | 172.9° |
| C31 | C33 | H47 | H48 | 120.1° | 120.0° |
| C31 | C33 | H47 | H49 | 119.9° | 120.0° |
| C31 | C33 | H48 | H49 | 119.9° | 120.1° |
| C33 | C31 | O12 | H50 | 59.3° | 180.0° |
| O12 | C31 | C30 | H43 | 170.5° | 59.6° |
| O12 | C31 | C32 | H44 | 56.8° | 172.9° |
| O12 | C31 | C32 | H45 | 176.9° | 52.9° |
| O12 | C31 | C32 | H46 | 63.1° | 67.1° |
| O12 | C31 | C33 | H47 | 57.0° | 60.0° |
| O12 | C31 | C33 | H48 | 63.2° | 59.9° |
| O12 | C31 | C33 | H49 | 176.9° | 180.0° |
| O13 | C34 | C30 | H43 | 158.9° | 141.0° |
| O13 | C34 | N8 | C35 | 2.2° | 4.8° |
| O13 | C34 | N8 | H51 | 177.8° | 175.1° |
| H42 | N7 | C30 | H43 | 167.7° | 144.9° |
| H43 | C30 | N7 | C29 | 12.3° | 35.0° |
| H43 | C30 | C34 | N8 | 19.2° | 38.9° |
| H44 | C32 | H45 | H46 | 120.0° | 120.0° |
| H47 | C33 | H48 | H49 | 120.0° | 120.0° |
| C35 | N8 | H51 | C34 | 180.0° | 180.0° |
| N8 | C35 | C36 | C37 | 119.4° | 120.0° |
| N8 | C35 | C36 | H52 | 119.0° | 120.0° |
| N8 | C35 | C37 | H52 | 121.6° | 120.0° |
| N8 | C35 | C36 | O14 | 47.0° | 0.0° |
| N8 | C35 | C37 | O15 | 50.0° | 65.0° |
| N8 | C35 | C37 | H53 | 170.2° | 175.0° |
| N8 | C35 | C37 | H54 | 70.3° | 55.0° |
| N8 | C35 | C36 | N9 | 132.1° | 180.0° |
| H51 | N8 | C35 | C36 | 89.9° | 25.0° |
| H51 | N8 | C35 | C37 | 30.9° | 94.9° |
| H51 | N8 | C35 | H52 | 151.9° | 145.1° |
| C36 | C35 | C37 | H52 | 121.5° | 120.1° |
| C35 | C36 | O14 | N9 | 179.1° | 180.0° |
| C36 | C35 | C37 | O15 | 66.9° | 55.0° |
| C36 | C35 | C37 | H53 | 53.4° | 65.1° |
| C36 | C35 | C37 | H54 | 172.9° | 175.0° |
| C35 | C36 | N9 | C38 | 179.2° | 180.0° |
| C35 | C36 | N9 | H56 | 0.8° | 0.0° |
| C36 | C35 | N8 | C34 | 90.1° | 155.0° |
| C37 | C35 | C36 | O14 | 72.4° | 120.0° |
| C35 | C37 | O15 | H53 | 120.3° | 120.0° |
| C35 | C37 | O15 | H54 | 120.3° | 120.0° |
| C35 | C37 | H53 | H54 | 119.2° | 119.9° |
| C35 | C37 | O15 | H55 | 71.1° | 180.0° |
| C37 | C35 | N8 | C34 | 149.1° | 85.0° |
| C37 | C35 | C36 | N9 | 108.6° | 60.0° |
| H52 | C35 | C36 | O14 | 166.0° | 120.0° |
| H52 | C35 | C37 | O15 | 171.6° | 175.1° |
| H52 | C35 | C37 | H53 | 68.1° | 55.0° |
| H52 | C35 | C37 | H54 | 51.3° | 64.9° |
| H52 | C35 | N8 | C34 | 28.1° | 35.0° |
| H52 | C35 | C36 | N9 | 13.1° | 60.0° |
| O14 | C36 | N9 | C38 | 1.7° | 0.0° |
| O14 | C36 | N9 | H56 | 178.2° | 180.0° |
| O15 | C37 | H53 | H54 | 119.1° | 120.0° |
| H53 | C37 | O15 | H55 | 168.6° | 59.9° |
| H54 | C37 | O15 | H55 | 49.2° | 60.1° |
| N9 | C38 | C39 | C42 | 115.4° | 120.1° |
| N9 | C38 | C39 | H57 | 121.4° | 120.0° |
| N9 | C38 | C42 | H57 | 117.1° | 120.0° |
| N9 | C38 | C39 | C40 | 176.6° | 59.5° |
| N9 | C38 | C39 | C41 | 65.0° | 60.5° |
| N9 | C38 | C39 | O16 | 54.7° | 179.6° |
| N9 | C38 | C42 | O17 | 103.9° | 20.5° |
| C38 | N9 | H56 | C36 | 179.9° | 180.0° |
| N9 | C38 | C42 | N10 | 73.9° | 159.5° |
| C39 | C38 | C42 | H57 | 123.2° | 119.9° |
| C38 | C39 | C40 | C41 | 118.9° | 120.0° |
| C38 | C39 | C40 | O16 | 121.6° | 120.0° |
| C38 | C39 | C41 | O16 | 119.7° | 120.0° |
| C39 | C38 | C42 | O17 | 15.7° | 99.5° |
| C39 | C38 | N9 | H56 | 18.9° | 95.0° |
| C38 | C39 | C40 | H58 | 180.0° | 65.2° |
| C38 | C39 | C40 | H59 | 60.0° | 174.9° |
| C38 | C39 | C40 | H60 | 60.0° | 54.8° |
| C38 | C39 | C41 | H61 | 180.0° | 60.0° |
| C38 | C39 | C41 | H62 | 60.0° | 180.0° |
| C38 | C39 | C41 | H63 | 60.1° | 60.0° |
| C38 | C39 | O16 | H64 | 45.1° | 60.0° |
| C39 | C38 | N9 | C36 | 161.0° | 85.0° |
| C39 | C38 | C42 | N10 | 166.5° | 80.5° |
| C42 | C38 | C39 | C40 | 61.2° | 179.6° |
| C42 | C38 | C39 | C41 | 179.6° | 59.6° |
| C42 | C38 | C39 | O16 | 60.7° | 60.4° |
| C38 | C42 | O17 | N10 | 177.6° | 180.0° |
| C42 | C38 | N9 | H56 | 103.8° | 25.0° |
| C38 | C42 | N10 | C43 | 178.5° | 175.5° |
| C38 | C42 | N10 | H65 | 1.5° | 4.5° |
| C42 | C38 | N9 | C36 | 76.2° | 155.0° |
| C40 | C39 | C41 | O16 | 119.9° | 120.0° |
| C40 | C39 | C38 | H57 | 62.1° | 60.5° |
| C39 | C40 | H58 | H59 | 120.0° | 120.0° |
| C39 | C40 | H58 | H60 | 120.0° | 120.0° |
| C39 | C40 | H59 | H60 | 120.0° | 120.0° |
| C40 | C39 | C41 | H61 | 59.5° | 180.0° |
| C40 | C39 | C41 | H62 | 60.5° | 60.0° |
| C40 | C39 | C41 | H63 | 179.5° | 60.1° |
| C40 | C39 | O16 | H64 | 77.4° | 60.0° |
| C41 | C39 | C38 | H57 | 56.4° | 179.5° |
| C41 | C39 | C40 | H58 | 61.1° | 54.9° |
| C41 | C39 | C40 | H59 | 178.9° | 65.1° |
| C41 | C39 | C40 | H60 | 58.9° | 174.9° |
| C39 | C41 | H61 | H62 | 120.0° | 120.0° |
| C39 | C41 | H61 | H63 | 120.0° | 119.9° |
| C39 | C41 | H62 | H63 | 120.0° | 120.0° |
| C41 | C39 | O16 | H64 | 164.1° | 180.0° |
| O16 | C39 | C38 | H57 | 176.1° | 59.5° |
| O16 | C39 | C40 | H58 | 58.4° | 174.8° |
| O16 | C39 | C40 | H59 | 61.6° | 54.8° |
| O16 | C39 | C40 | H60 | 178.4° | 65.2° |
| O16 | C39 | C41 | H61 | 60.4° | 60.0° |
| O16 | C39 | C41 | H62 | 179.6° | 60.0° |
| O16 | C39 | C41 | H63 | 59.6° | 180.0° |
| O17 | C42 | C38 | H57 | 139.0° | 140.5° |
| O17 | C42 | N10 | C43 | 0.8° | 4.5° |
| O17 | C42 | N10 | H65 | 179.2° | 175.5° |
| H56 | N9 | C38 | H57 | 139.7° | 145.0° |
| H57 | C38 | N9 | C36 | 40.2° | 35.0° |
| H57 | C38 | C42 | N10 | 43.2° | 39.5° |
| H58 | C40 | H59 | H60 | 120.0° | 120.1° |
| H61 | C41 | H62 | H63 | 120.0° | 120.0° |
| C43 | N10 | H65 | C42 | 180.0° | 180.0° |
| N10 | C43 | C44 | C45 | 121.8° | 120.1° |
| N10 | C43 | C44 | H66 | 119.5° | 120.0° |
| N10 | C43 | C45 | H66 | 117.5° | 120.0° |
| N10 | C43 | C44 | O18 | 108.8° | 0.1° |
| N10 | C43 | C45 | C46 | 63.3° | 65.0° |
| N10 | C43 | C45 | H67 | 57.0° | 55.0° |
| N10 | C43 | C45 | H68 | 176.4° | 175.1° |
| N10 | C43 | C44 | N11 | 70.1° | 180.0° |
| H65 | N10 | C43 | C44 | 150.6° | 25.0° |
| H65 | N10 | C43 | C45 | 26.6° | 95.0° |
| H65 | N10 | C43 | H66 | 90.4° | 145.0° |
| C44 | C43 | C45 | H66 | 118.6° | 120.0° |
| C43 | C44 | O18 | N11 | 179.0° | 179.9° |
| C44 | C43 | C45 | C46 | 172.8° | 175.0° |
| C44 | C43 | C45 | H67 | 66.9° | 65.1° |
| C44 | C43 | C45 | H68 | 52.5° | 55.0° |
| C43 | C44 | N11 | C49 | 179.1° | 180.0° |
| C43 | C44 | N11 | H76 | 0.9° | 0.1° |
| C44 | C43 | N10 | C42 | 29.4° | 155.0° |
| C45 | C43 | C44 | O18 | 129.4° | 120.0° |
| C43 | C45 | C46 | H67 | 120.3° | 120.0° |
| C43 | C45 | C46 | H68 | 120.3° | 120.0° |
| C43 | C45 | H67 | H68 | 119.2° | 120.0° |
| C43 | C45 | C46 | C47 | 128.7° | 175.0° |
| C43 | C45 | C46 | C48 | 105.7° | 65.0° |
| C43 | C45 | C46 | H69 | 11.3° | 55.0° |
| C45 | C43 | N10 | C42 | 153.3° | 85.0° |
| C45 | C43 | C44 | N11 | 51.7° | 59.9° |
| H66 | C43 | C44 | O18 | 10.7° | 120.1° |
| H66 | C43 | C45 | C46 | 54.1° | 55.0° |
| H66 | C43 | C45 | H67 | 174.5° | 175.0° |
| H66 | C43 | C45 | H68 | 66.2° | 65.0° |
| H66 | C43 | N10 | C42 | 89.7° | 35.0° |
| H66 | C43 | C44 | N11 | 170.4° | 60.0° |
| O18 | C44 | N11 | C49 | 0.2° | 0.0° |
| O18 | C44 | N11 | H76 | 179.9° | 180.0° |
| C46 | C45 | H67 | H68 | 119.2° | 120.0° |
| C45 | C46 | C47 | C48 | 125.9° | 120.0° |
| C45 | C46 | C47 | H69 | 117.4° | 120.0° |
| C45 | C46 | C48 | H69 | 117.0° | 120.0° |
| C45 | C46 | C47 | H70 | 180.0° | 60.0° |
| C45 | C46 | C47 | H71 | 59.9° | 180.0° |
| C45 | C46 | C47 | H72 | 60.0° | 60.0° |
| C45 | C46 | C48 | H73 | 180.0° | 60.0° |
| C45 | C46 | C48 | H74 | 60.0° | 180.0° |
| C45 | C46 | C48 | H75 | 59.9° | 60.0° |
| H67 | C45 | C46 | C47 | 8.3° | 55.0° |
| H67 | C45 | C46 | C48 | 134.0° | 175.0° |
| H67 | C45 | C46 | H69 | 109.1° | 65.0° |
| H68 | C45 | C46 | C47 | 111.1° | 65.0° |
| H68 | C45 | C46 | C48 | 14.6° | 55.0° |
| H68 | C45 | C46 | H69 | 131.6° | 174.9° |
| C47 | C46 | C48 | H69 | 116.8° | 120.1° |
| C46 | C47 | H70 | H71 | 120.0° | 120.0° |
| C46 | C47 | H70 | H72 | 120.0° | 120.0° |
| C46 | C47 | H71 | H72 | 119.9° | 120.0° |
| C47 | C46 | C48 | H73 | 53.7° | 180.0° |
| C47 | C46 | C48 | H74 | 66.3° | 60.0° |
| C47 | C46 | C48 | H75 | 173.8° | 60.0° |
| C48 | C46 | C47 | H70 | 54.1° | 60.0° |
| C48 | C46 | C47 | H71 | 174.2° | 60.0° |
| C48 | C46 | C47 | H72 | 65.9° | 180.0° |
| C46 | C48 | H73 | H74 | 120.0° | 120.0° |
| C46 | C48 | H73 | H75 | 120.1° | 119.9° |
| C46 | C48 | H74 | H75 | 119.9° | 119.9° |
| H69 | C46 | C47 | H70 | 62.6° | 180.0° |
| H69 | C46 | C47 | H71 | 57.4° | 60.0° |
| H69 | C46 | C47 | H72 | 177.4° | 60.0° |
| H69 | C46 | C48 | H73 | 63.0° | 60.0° |
| H69 | C46 | C48 | H74 | 176.9° | 60.0° |
| H69 | C46 | C48 | H75 | 57.1° | 180.0° |
| H70 | C47 | H71 | H72 | 120.0° | 120.0° |
| H73 | C48 | H74 | H75 | 120.0° | 120.1° |
| C49 | N11 | H76 | C44 | 180.0° | 180.0° |
| N11 | C49 | C50 | C51 | 121.4° | 120.0° |
| N11 | C49 | C50 | H77 | 119.4° | 120.0° |
| N11 | C49 | C51 | H77 | 121.1° | 120.0° |
| N11 | C49 | C50 | O19 | 150.0° | 0.0° |
| N11 | C49 | C50 | O21 | 29.9° | 180.0° |
| N11 | C49 | C51 | O20 | 7.5° | 65.0° |
| N11 | C49 | C51 | H78 | 127.5° | 175.0° |
| N11 | C49 | C51 | H79 | 112.3° | 55.0° |
| H76 | N11 | C49 | C50 | 64.4° | 95.0° |
| H76 | N11 | C49 | C51 | 56.4° | 25.0° |
| H76 | N11 | C49 | H77 | 176.9° | 145.0° |
| C50 | C49 | C51 | H77 | 119.2° | 120.0° |
| C49 | C50 | O19 | O21 | 179.9° | 180.0° |
| C50 | C49 | C51 | O20 | 112.1° | 55.0° |
| C50 | C49 | C51 | H78 | 7.9° | 65.0° |
| C50 | C49 | C51 | H79 | 128.1° | 175.0° |
| C49 | C50 | O21 | H81 | 179.9° | 180.0° |
| C50 | C49 | N11 | C44 | 115.7° | 85.0° |
| C51 | C49 | C50 | O19 | 28.7° | 120.0° |
| C51 | C49 | C50 | O21 | 151.3° | 60.0° |
| C49 | C51 | O20 | H78 | 120.0° | 120.0° |
| C49 | C51 | O20 | H79 | 119.8° | 120.1° |
| C49 | C51 | H78 | H79 | 120.2° | 120.1° |
| C49 | C51 | O20 | H80 | 180.0° | 179.9° |
| C51 | C49 | N11 | C44 | 123.6° | 155.0° |
| H77 | C49 | C50 | O19 | 90.6° | 120.0° |
| H77 | C49 | C50 | O21 | 89.5° | 60.0° |
| H77 | C49 | C51 | O20 | 128.6° | 175.0° |
| H77 | C49 | C51 | H78 | 111.4° | 55.0° |
| H77 | C49 | C51 | H79 | 8.8° | 65.0° |
| H77 | C49 | N11 | C44 | 3.1° | 35.0° |
| O19 | C50 | O21 | H81 | 0.0° | 0.0° |
| O20 | C51 | H78 | H79 | 120.2° | 119.9° |
| H78 | C51 | O20 | H80 | 60.0° | 60.1° |
| H79 | C51 | O20 | H80 | 60.2° | 59.9° |
