PRD_000480
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.34Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O3 | doub | 1.21Å | 23.87Å | |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O4 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | O5 | sing | 1.36Å | 1.37Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| N2 | C14 | sing | 1.47Å | 1.45Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | O6 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | O7 | doub | 1.21Å | 1.25Å | |
| C18 | O8 | sing | 1.34Å | 1.25Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å | |
| N3 | C19 | sing | 1.47Å | 1.46Å | |
| N3 | C23 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | C21 | sing | 1.54Å | 1.52Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | O9 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.55Å | 1.51Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.55Å | 1.51Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C24 | sing | 1.46Å | 1.45Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | O10 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | C29 | sing | 1.53Å | 1.50Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| N5 | C30 | sing | 1.47Å | 1.47Å | |
| N5 | C34 | sing | 1.47Å | 1.47Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | C32 | sing | 1.54Å | 1.55Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | O11 | doub | 1.21Å | 1.23Å | |
| C32 | C33 | sing | 1.55Å | 1.54Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.55Å | 1.53Å | |
| C33 | O12 | sing | 1.43Å | 1.43Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| O12 | H46 | sing | 0.97Å | 0.95Å | |
| N6 | C35 | sing | 1.47Å | 1.45Å | |
| N6 | H47 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | O13 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 1.52Å | |
| C38 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | O14 | doub | 1.21Å | 1.25Å | |
| C39 | O15 | sing | 1.34Å | 1.25Å | |
| O15 | H53 | sing | 0.97Å | 0.95Å | |
| N7 | C40 | sing | 1.46Å | 1.46Å | |
| N7 | H54 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.51Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C41 | O16 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | H56 | sing | 1.09Å | 1.10Å | |
| C42 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.51Å | 1.51Å | |
| C43 | H58 | sing | 1.09Å | 1.10Å | |
| C43 | H59 | sing | 1.09Å | 1.10Å | |
| C44 | O17 | doub | 1.21Å | 1.25Å | |
| C44 | O18 | sing | 1.34Å | 1.25Å | |
| O18 | H60 | sing | 0.97Å | 0.95Å | |
| N8 | C45 | sing | 1.46Å | 1.47Å | |
| N8 | H61 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.53Å | 1.54Å | |
| C45 | C54 | sing | 1.51Å | 1.50Å | |
| C45 | H62 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.51Å | 1.50Å | |
| C46 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| C47 | C48 | doub | 1.38Å | 1.41Å | Aromatic |
| C47 | C50 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | H65 | sing | 1.08Å | 1.08Å | |
| C49 | C52 | doub | 1.38Å | 1.42Å | Aromatic |
| C49 | H66 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | doub | 1.38Å | 1.41Å | Aromatic |
| C50 | H67 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | sing | 1.38Å | 1.41Å | Aromatic |
| C51 | H68 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.51Å | 1.51Å | |
| C53 | S1 | sing | 1.81Å | 1.82Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C53 | H70 | sing | 1.09Å | 1.10Å | |
| S1 | O19 | doub | 1.42Å | 1.42Å | |
| S1 | O20 | doub | 1.42Å | 1.52Å | |
| S1 | O21 | sing | 1.52Å | 1.42Å | |
| O21 | H71 | sing | 0.97Å | 0.95Å | |
| C54 | O22 | doub | 1.21Å | 1.23Å | |
| N9 | C55 | sing | 1.46Å | 1.46Å | |
| N9 | H72 | sing | 0.97Å | 1.00Å | |
| C55 | C56 | sing | 1.51Å | 1.51Å | |
| C55 | C57 | sing | 1.53Å | 1.51Å | |
| C55 | H73 | sing | 1.09Å | 1.10Å | |
| C56 | O23 | doub | 1.21Å | 1.23Å | |
| C57 | C58 | sing | 1.53Å | 1.51Å | |
| C57 | H74 | sing | 1.09Å | 1.10Å | |
| C57 | H75 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.55Å | |
| C58 | C63 | sing | 1.53Å | 1.55Å | |
| C58 | H76 | sing | 1.09Å | 1.10Å | |
| C59 | C60 | sing | 1.53Å | 1.55Å | |
| C59 | H77 | sing | 1.09Å | 1.10Å | |
| C59 | H78 | sing | 1.09Å | 1.10Å | |
| C60 | C61 | sing | 1.53Å | 1.55Å | |
| C60 | H79 | sing | 1.09Å | 1.10Å | |
| C60 | H80 | sing | 1.09Å | 1.10Å | |
| C61 | C62 | sing | 1.53Å | 1.55Å | |
| C61 | H81 | sing | 1.09Å | 1.10Å | |
| C61 | H82 | sing | 1.09Å | 1.10Å | |
| C62 | C63 | sing | 1.53Å | 1.55Å | |
| C62 | H83 | sing | 1.09Å | 1.10Å | |
| C62 | H84 | sing | 1.09Å | 1.10Å | |
| C63 | H85 | sing | 1.09Å | 1.10Å | |
| C63 | H86 | sing | 1.09Å | 1.10Å | |
| N10 | C64 | sing | 1.47Å | 1.46Å | |
| N10 | H87 | sing | 0.97Å | 1.00Å | |
| C64 | C65 | sing | 1.51Å | 1.51Å | |
| C64 | C66 | sing | 1.53Å | 1.53Å | |
| C64 | H88 | sing | 1.09Å | 1.10Å | |
| C65 | O24 | doub | 1.21Å | 1.25Å | |
| C65 | O26 | sing | 1.34Å | 1.25Å | |
| C66 | C67 | sing | 1.53Å | 1.52Å | |
| C66 | H89 | sing | 1.09Å | 1.10Å | |
| C66 | H90 | sing | 1.09Å | 1.10Å | |
| C67 | C68 | sing | 1.51Å | 1.52Å | |
| C67 | H91 | sing | 1.09Å | 1.10Å | |
| C67 | H92 | sing | 1.09Å | 1.10Å | |
| C68 | O25 | doub | 1.21Å | 1.23Å | |
| C68 | N11 | sing | 1.35Å | 1.33Å | |
| N11 | H93 | sing | 0.97Å | 1.00Å | |
| N11 | H94 | sing | 0.97Å | 1.00Å | |
| O26 | H95 | sing | 0.97Å | 0.95Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C25 | N5 | sing | 1.35Å | 1.34Å | |
| C31 | N6 | sing | 1.35Å | 1.33Å | |
| C41 | N8 | sing | 1.35Å | 1.34Å | |
| C54 | N9 | sing | 1.35Å | 1.34Å | |
| C56 | N10 | sing | 1.35Å | 1.33Å | |
| C6 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | N3 | sing | 1.35Å | 1.34Å | |
| C20 | N4 | sing | 1.35Å | 1.32Å | |
| C36 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 120.1° | 120.0° |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O2 | C1 | C2 | 120.2° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | C4 | 109.8° | 109.4° |
| C2 | C3 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C4 | C3 | H4 | 109.4° | 109.5° |
| C4 | C3 | H5 | 109.4° | 109.4° |
| C3 | C4 | O3 | 17.1° | 120.0° |
| C3 | C4 | N1 | 116.4° | 120.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| O3 | C4 | N1 | 130.8° | 120.0° |
| C5 | N1 | H6 | 119.4° | 120.0° |
| N1 | C5 | C6 | 113.0° | 109.5° |
| N1 | C5 | C7 | 110.2° | 109.5° |
| N1 | C5 | H7 | 108.4° | 109.5° |
| C5 | N1 | C4 | 121.3° | 120.0° |
| H6 | N1 | C4 | 119.4° | 120.0° |
| C6 | C5 | C7 | 110.0° | 109.5° |
| C6 | C5 | H7 | 107.8° | 109.4° |
| C5 | C6 | O4 | 120.8° | 120.0° |
| C5 | C6 | N2 | 115.6° | 120.0° |
| C7 | C5 | H7 | 107.3° | 109.4° |
| C5 | C7 | C8 | 112.6° | 109.5° |
| C5 | C7 | H8 | 108.7° | 109.4° |
| C5 | C7 | H9 | 108.7° | 109.5° |
| O4 | C6 | N2 | 123.6° | 120.0° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | C10 | 121.0° | 119.9° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| C9 | C8 | C10 | 118.1° | 120.1° |
| C8 | C9 | C11 | 121.3° | 120.1° |
| C8 | C9 | H10 | 119.4° | 119.9° |
| C8 | C10 | C12 | 121.0° | 120.1° |
| C8 | C10 | H11 | 119.5° | 119.9° |
| C11 | C9 | H10 | 119.4° | 120.0° |
| C9 | C11 | C13 | 119.6° | 119.9° |
| C9 | C11 | H12 | 120.2° | 120.1° |
| C12 | C10 | H11 | 119.5° | 120.0° |
| C10 | C12 | C13 | 119.5° | 120.0° |
| C10 | C12 | H13 | 120.3° | 120.0° |
| C13 | C11 | H12 | 120.2° | 120.0° |
| C11 | C13 | C12 | 120.4° | 119.9° |
| C11 | C13 | O5 | 119.3° | 120.0° |
| C13 | C12 | H13 | 120.3° | 120.0° |
| C12 | C13 | O5 | 120.3° | 120.1° |
| C13 | O5 | H14 | 109.5° | 114.0° |
| C14 | N2 | H15 | 118.6° | 120.1° |
| N2 | C14 | C15 | 109.2° | 109.4° |
| N2 | C14 | C16 | 109.5° | 109.5° |
| N2 | C14 | H16 | 109.8° | 109.5° |
| C14 | N2 | C6 | 122.8° | 120.0° |
| H15 | N2 | C6 | 118.6° | 120.0° |
| C15 | C14 | C16 | 110.2° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| C14 | C15 | O6 | 120.7° | 120.0° |
| C14 | C15 | N3 | 117.2° | 120.0° |
| C16 | C14 | H16 | 108.9° | 109.5° |
| C14 | C16 | C17 | 115.2° | 109.4° |
| C14 | C16 | H17 | 108.0° | 109.5° |
| C14 | C16 | H18 | 108.0° | 109.4° |
| O6 | C15 | N3 | 122.0° | 120.0° |
| C17 | C16 | H17 | 108.0° | 109.5° |
| C17 | C16 | H18 | 108.0° | 109.5° |
| C16 | C17 | C18 | 111.8° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.5° |
| C16 | C17 | H20 | 108.9° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| C18 | C17 | H19 | 108.9° | 109.4° |
| C18 | C17 | H20 | 108.9° | 109.4° |
| C17 | C18 | O7 | 118.4° | 120.0° |
| C17 | C18 | O8 | 118.5° | 120.0° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| O7 | C18 | O8 | 123.1° | 119.9° |
| C18 | O8 | H21 | 109.5° | 117.0° |
| C19 | N3 | C23 | 110.8° | 108.7° |
| N3 | C19 | C20 | 113.4° | 109.9° |
| N3 | C19 | C21 | 102.8° | 107.3° |
| N3 | C19 | H22 | 109.6° | 109.9° |
| C19 | N3 | C15 | 121.8° | 125.7° |
| N3 | C23 | C22 | 102.0° | 104.7° |
| N3 | C23 | H27 | 111.3° | 110.4° |
| N3 | C23 | H28 | 111.3° | 110.4° |
| C23 | N3 | C15 | 127.2° | 125.6° |
| C20 | C19 | C21 | 112.7° | 109.9° |
| C20 | C19 | H22 | 109.1° | 109.8° |
| C19 | C20 | O9 | 120.9° | 120.0° |
| C19 | C20 | N4 | 116.1° | 120.0° |
| C21 | C19 | H22 | 108.9° | 110.1° |
| C19 | C21 | C22 | 102.2° | 102.9° |
| C19 | C21 | H23 | 111.3° | 110.7° |
| C19 | C21 | H24 | 111.3° | 110.7° |
| O9 | C20 | N4 | 123.0° | 120.0° |
| C22 | C21 | H23 | 111.3° | 110.7° |
| C22 | C21 | H24 | 111.2° | 110.7° |
| C21 | C22 | C23 | 101.6° | 101.5° |
| C21 | C22 | H25 | 111.4° | 111.0° |
| C21 | C22 | H26 | 111.4° | 111.0° |
| H23 | C21 | H24 | 109.5° | 110.8° |
| C23 | C22 | H25 | 111.4° | 111.2° |
| C23 | C22 | H26 | 111.4° | 110.9° |
| C22 | C23 | H27 | 111.3° | 110.5° |
| C22 | C23 | H28 | 111.3° | 110.3° |
| H25 | C22 | H26 | 109.5° | 110.9° |
| H27 | C23 | H28 | 109.5° | 110.4° |
| C24 | N4 | H29 | 119.6° | 120.0° |
| N4 | C24 | C25 | 108.3° | 109.5° |
| N4 | C24 | C26 | 111.3° | 109.5° |
| N4 | C24 | H30 | 110.0° | 109.4° |
| C24 | N4 | C20 | 120.9° | 120.0° |
| H29 | N4 | C20 | 119.6° | 120.0° |
| C25 | C24 | C26 | 109.2° | 109.5° |
| C25 | C24 | H30 | 109.2° | 109.5° |
| C24 | C25 | O10 | 120.2° | 120.0° |
| C24 | C25 | N5 | 117.5° | 120.0° |
| C26 | C24 | H30 | 108.8° | 109.5° |
| C24 | C26 | C27 | 110.1° | 109.5° |
| C24 | C26 | C28 | 109.9° | 109.5° |
| C24 | C26 | H31 | 108.9° | 109.5° |
| O10 | C25 | N5 | 122.3° | 120.0° |
| C27 | C26 | C28 | 109.5° | 109.4° |
| C27 | C26 | H31 | 109.1° | 109.4° |
| C26 | C27 | C29 | 113.3° | 109.5° |
| C26 | C27 | H32 | 108.5° | 109.4° |
| C26 | C27 | H33 | 108.5° | 109.4° |
| C28 | C26 | H31 | 109.2° | 109.5° |
| C26 | C28 | H34 | 109.5° | 109.5° |
| C26 | C28 | H35 | 109.5° | 109.5° |
| C26 | C28 | H36 | 109.4° | 109.4° |
| C29 | C27 | H32 | 108.5° | 109.5° |
| C29 | C27 | H33 | 108.5° | 109.5° |
| C27 | C29 | H37 | 109.5° | 109.4° |
| C27 | C29 | H38 | 109.5° | 109.4° |
| C27 | C29 | H39 | 109.5° | 109.5° |
| H32 | C27 | H33 | 109.5° | 109.5° |
| H34 | C28 | H35 | 109.5° | 109.5° |
| H34 | C28 | H36 | 109.5° | 109.5° |
| H35 | C28 | H36 | 109.5° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| H37 | C29 | H39 | 109.4° | 109.5° |
| H38 | C29 | H39 | 109.5° | 109.5° |
| C30 | N5 | C34 | 109.9° | 108.7° |
| N5 | C30 | C31 | 109.2° | 109.9° |
| N5 | C30 | C32 | 103.7° | 107.3° |
| N5 | C30 | H40 | 111.8° | 109.9° |
| C30 | N5 | C25 | 124.7° | 125.6° |
| N5 | C34 | C33 | 106.2° | 104.7° |
| N5 | C34 | H44 | 110.3° | 110.4° |
| N5 | C34 | H45 | 110.3° | 110.4° |
| C34 | N5 | C25 | 125.4° | 125.7° |
| C31 | C30 | C32 | 110.2° | 109.8° |
| C31 | C30 | H40 | 111.1° | 109.9° |
| C30 | C31 | O11 | 120.6° | 120.0° |
| C30 | C31 | N6 | 116.2° | 120.0° |
| C32 | C30 | H40 | 110.6° | 110.0° |
| C30 | C32 | C33 | 102.3° | 103.0° |
| C30 | C32 | H41 | 111.2° | 110.7° |
| C30 | C32 | H42 | 111.2° | 110.7° |
| O11 | C31 | N6 | 123.1° | 120.0° |
| C33 | C32 | H41 | 111.2° | 110.8° |
| C33 | C32 | H42 | 111.2° | 110.7° |
| C32 | C33 | C34 | 104.1° | 101.5° |
| C32 | C33 | O12 | 109.4° | 111.0° |
| C32 | C33 | H43 | 110.6° | 111.0° |
| H41 | C32 | H42 | 109.5° | 110.8° |
| C34 | C33 | O12 | 109.3° | 110.9° |
| C34 | C33 | H43 | 110.7° | 111.2° |
| C33 | C34 | H44 | 110.3° | 110.5° |
| C33 | C34 | H45 | 110.3° | 110.3° |
| O12 | C33 | H43 | 112.4° | 110.9° |
| C33 | O12 | H46 | 109.5° | 114.0° |
| H44 | C34 | H45 | 109.4° | 110.4° |
| C35 | N6 | H47 | 119.1° | 120.0° |
| N6 | C35 | C36 | 117.7° | 109.5° |
| N6 | C35 | C37 | 109.8° | 109.5° |
| N6 | C35 | H48 | 107.2° | 109.5° |
| C35 | N6 | C31 | 121.9° | 119.9° |
| H47 | N6 | C31 | 119.1° | 120.0° |
| C36 | C35 | C37 | 108.8° | 109.5° |
| C36 | C35 | H48 | 106.5° | 109.5° |
| C35 | C36 | O13 | 118.7° | 120.0° |
| C35 | C36 | N7 | 118.9° | 120.0° |
| C37 | C35 | H48 | 106.3° | 109.5° |
| C35 | C37 | C38 | 114.5° | 109.5° |
| C35 | C37 | H49 | 108.2° | 109.5° |
| C35 | C37 | H50 | 108.2° | 109.4° |
| O13 | C36 | N7 | 122.4° | 120.0° |
| C38 | C37 | H49 | 108.2° | 109.5° |
| C38 | C37 | H50 | 108.2° | 109.4° |
| C37 | C38 | C39 | 112.4° | 109.4° |
| C37 | C38 | H51 | 108.7° | 109.5° |
| C37 | C38 | H52 | 108.7° | 109.4° |
| H49 | C37 | H50 | 109.5° | 109.5° |
| C39 | C38 | H51 | 108.7° | 109.5° |
| C39 | C38 | H52 | 108.7° | 109.5° |
| C38 | C39 | O14 | 118.6° | 120.0° |
| C38 | C39 | O15 | 118.5° | 120.0° |
| H51 | C38 | H52 | 109.4° | 109.5° |
| O14 | C39 | O15 | 122.9° | 120.0° |
| C39 | O15 | H53 | 109.5° | 117.0° |
| C40 | N7 | H54 | 120.4° | 120.0° |
| N7 | C40 | C41 | 114.6° | 109.5° |
| N7 | C40 | C42 | 111.4° | 109.5° |
| N7 | C40 | H55 | 107.3° | 109.4° |
| C40 | N7 | C36 | 119.3° | 120.0° |
| H54 | N7 | C36 | 120.4° | 119.9° |
| C41 | C40 | C42 | 109.8° | 109.5° |
| C41 | C40 | H55 | 106.8° | 109.4° |
| C40 | C41 | O16 | 120.2° | 120.0° |
| C40 | C41 | N8 | 117.6° | 120.0° |
| C42 | C40 | H55 | 106.5° | 109.5° |
| C40 | C42 | C43 | 116.6° | 109.5° |
| C40 | C42 | H56 | 107.7° | 109.5° |
| C40 | C42 | H57 | 107.7° | 109.5° |
| O16 | C41 | N8 | 122.1° | 120.0° |
| C43 | C42 | H56 | 107.7° | 109.5° |
| C43 | C42 | H57 | 107.7° | 109.4° |
| C42 | C43 | C44 | 113.0° | 109.5° |
| C42 | C43 | H58 | 108.6° | 109.5° |
| C42 | C43 | H59 | 108.6° | 109.4° |
| H56 | C42 | H57 | 109.5° | 109.5° |
| C44 | C43 | H58 | 108.6° | 109.5° |
| C44 | C43 | H59 | 108.6° | 109.4° |
| C43 | C44 | O17 | 118.7° | 120.0° |
| C43 | C44 | O18 | 118.0° | 120.0° |
| H58 | C43 | H59 | 109.5° | 109.4° |
| O17 | C44 | O18 | 123.2° | 120.0° |
| C44 | O18 | H60 | 109.5° | 117.0° |
| C45 | N8 | H61 | 119.2° | 120.0° |
| N8 | C45 | C46 | 109.9° | 109.5° |
| N8 | C45 | C54 | 108.6° | 109.5° |
| N8 | C45 | H62 | 110.0° | 109.5° |
| C45 | N8 | C41 | 121.6° | 120.0° |
| H61 | N8 | C41 | 119.2° | 120.0° |
| C46 | C45 | C54 | 109.6° | 109.4° |
| C46 | C45 | H62 | 109.1° | 109.5° |
| C45 | C46 | C47 | 109.1° | 109.4° |
| C45 | C46 | H63 | 109.6° | 109.5° |
| C45 | C46 | H64 | 109.6° | 109.5° |
| C54 | C45 | H62 | 109.5° | 109.5° |
| C45 | C54 | O22 | 121.0° | 120.0° |
| C45 | C54 | N9 | 116.6° | 120.1° |
| C47 | C46 | H63 | 109.6° | 109.5° |
| C47 | C46 | H64 | 109.6° | 109.4° |
| C46 | C47 | C48 | 120.0° | 120.0° |
| C46 | C47 | C50 | 119.9° | 120.0° |
| H63 | C46 | H64 | 109.4° | 109.5° |
| C48 | C47 | C50 | 120.1° | 120.0° |
| C47 | C48 | C49 | 119.8° | 120.0° |
| C47 | C48 | H65 | 120.1° | 120.0° |
| C47 | C50 | C51 | 120.1° | 120.0° |
| C47 | C50 | H67 | 120.0° | 120.0° |
| C49 | C48 | H65 | 120.1° | 120.0° |
| C48 | C49 | C52 | 120.1° | 120.0° |
| C48 | C49 | H66 | 120.0° | 119.9° |
| C52 | C49 | H66 | 120.0° | 120.0° |
| C49 | C52 | C51 | 120.0° | 120.0° |
| C49 | C52 | C53 | 120.1° | 120.0° |
| C51 | C50 | H67 | 119.9° | 120.0° |
| C50 | C51 | C52 | 120.0° | 120.0° |
| C50 | C51 | H68 | 120.0° | 120.0° |
| C52 | C51 | H68 | 120.0° | 120.0° |
| C51 | C52 | C53 | 119.9° | 120.0° |
| C52 | C53 | S1 | 112.1° | 109.5° |
| C52 | C53 | H69 | 108.8° | 109.5° |
| C52 | C53 | H70 | 108.8° | 109.4° |
| S1 | C53 | H69 | 108.8° | 109.5° |
| S1 | C53 | H70 | 108.8° | 109.5° |
| C53 | S1 | O19 | 111.7° | 110.6° |
| C53 | S1 | O20 | 104.2° | 110.6° |
| C53 | S1 | O21 | 110.6° | 104.5° |
| H69 | C53 | H70 | 109.5° | 109.5° |
| O19 | S1 | O20 | 103.6° | 121.0° |
| O19 | S1 | O21 | 121.9° | 104.3° |
| O20 | S1 | O21 | 102.4° | 104.3° |
| S1 | O21 | H71 | 109.5° | 114.0° |
| O22 | C54 | N9 | 122.5° | 120.0° |
| C55 | N9 | H72 | 118.8° | 120.0° |
| N9 | C55 | C56 | 110.2° | 109.5° |
| N9 | C55 | C57 | 108.9° | 109.4° |
| N9 | C55 | H73 | 109.6° | 109.5° |
| C55 | N9 | C54 | 122.5° | 120.0° |
| H72 | N9 | C54 | 118.8° | 119.9° |
| C56 | C55 | C57 | 110.1° | 109.4° |
| C56 | C55 | H73 | 108.9° | 109.5° |
| C55 | C56 | O23 | 119.9° | 120.0° |
| C55 | C56 | N10 | 117.3° | 120.0° |
| C57 | C55 | H73 | 109.0° | 109.5° |
| C55 | C57 | C58 | 120.8° | 109.5° |
| C55 | C57 | H74 | 106.6° | 109.5° |
| C55 | C57 | H75 | 106.6° | 109.5° |
| O23 | C56 | N10 | 122.9° | 120.0° |
| C58 | C57 | H74 | 106.6° | 109.5° |
| C58 | C57 | H75 | 106.5° | 109.4° |
| C57 | C58 | C59 | 110.3° | 109.5° |
| C57 | C58 | C63 | 109.6° | 109.5° |
| C57 | C58 | H76 | 109.4° | 109.5° |
| H74 | C57 | H75 | 109.5° | 109.5° |
| C59 | C58 | C63 | 109.6° | 109.5° |
| C59 | C58 | H76 | 108.9° | 109.4° |
| C58 | C59 | C60 | 110.1° | 109.5° |
| C58 | C59 | H77 | 109.3° | 109.5° |
| C58 | C59 | H78 | 109.3° | 109.5° |
| C63 | C58 | H76 | 109.0° | 109.4° |
| C58 | C63 | C62 | 110.1° | 109.5° |
| C58 | C63 | H85 | 109.3° | 109.4° |
| C58 | C63 | H86 | 109.3° | 109.5° |
| C60 | C59 | H77 | 109.3° | 109.5° |
| C60 | C59 | H78 | 109.3° | 109.4° |
| C59 | C60 | C61 | 110.2° | 109.5° |
| C59 | C60 | H79 | 109.3° | 109.5° |
| C59 | C60 | H80 | 109.3° | 109.5° |
| H77 | C59 | H78 | 109.4° | 109.5° |
| C61 | C60 | H79 | 109.3° | 109.4° |
| C61 | C60 | H80 | 109.3° | 109.5° |
| C60 | C61 | C62 | 110.4° | 109.5° |
| C60 | C61 | H81 | 109.2° | 109.5° |
| C60 | C61 | H82 | 109.2° | 109.4° |
| H79 | C60 | H80 | 109.5° | 109.4° |
| C62 | C61 | H81 | 109.2° | 109.5° |
| C62 | C61 | H82 | 109.2° | 109.4° |
| C61 | C62 | C63 | 110.1° | 109.5° |
| C61 | C62 | H83 | 109.3° | 109.4° |
| C61 | C62 | H84 | 109.3° | 109.5° |
| H81 | C61 | H82 | 109.5° | 109.5° |
| C63 | C62 | H83 | 109.3° | 109.5° |
| C63 | C62 | H84 | 109.3° | 109.5° |
| C62 | C63 | H85 | 109.3° | 109.5° |
| C62 | C63 | H86 | 109.3° | 109.5° |
| H83 | C62 | H84 | 109.5° | 109.5° |
| H85 | C63 | H86 | 109.5° | 109.4° |
| C64 | N10 | H87 | 119.4° | 120.0° |
| N10 | C64 | C65 | 111.7° | 109.5° |
| N10 | C64 | C66 | 110.5° | 109.4° |
| N10 | C64 | H88 | 108.8° | 109.4° |
| C64 | N10 | C56 | 121.2° | 120.0° |
| H87 | N10 | C56 | 119.4° | 120.0° |
| C65 | C64 | C66 | 109.5° | 109.5° |
| C65 | C64 | H88 | 108.3° | 109.5° |
| C64 | C65 | O24 | 118.1° | 120.0° |
| C64 | C65 | O26 | 118.0° | 120.0° |
| C66 | C64 | H88 | 107.9° | 109.5° |
| C64 | C66 | C67 | 114.0° | 109.4° |
| C64 | C66 | H89 | 108.3° | 109.5° |
| C64 | C66 | H90 | 108.3° | 109.5° |
| O24 | C65 | O26 | 124.0° | 120.0° |
| C65 | O26 | H95 | 109.5° | 117.0° |
| C67 | C66 | H89 | 108.3° | 109.4° |
| C67 | C66 | H90 | 108.3° | 109.5° |
| C66 | C67 | C68 | 112.8° | 109.4° |
| C66 | C67 | H91 | 108.6° | 109.5° |
| C66 | C67 | H92 | 108.6° | 109.5° |
| H89 | C66 | H90 | 109.5° | 109.5° |
| C68 | C67 | H91 | 108.6° | 109.5° |
| C68 | C67 | H92 | 108.6° | 109.4° |
| C67 | C68 | O25 | 121.0° | 120.0° |
| C67 | C68 | N11 | 116.4° | 120.0° |
| H91 | C67 | H92 | 109.5° | 109.5° |
| O25 | C68 | N11 | 122.6° | 120.0° |
| C68 | N11 | H93 | 120.0° | 120.0° |
| C68 | N11 | H94 | 120.0° | 120.0° |
| H93 | N11 | H94 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 179.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | C3 | 141.6° | 0.0° |
| O1 | C1 | C2 | H2 | 98.3° | 120.0° |
| O1 | C1 | C2 | H3 | 21.6° | 120.0° |
| O2 | C1 | C2 | C3 | 38.4° | 179.7° |
| O2 | C1 | C2 | H2 | 81.6° | 60.3° |
| O2 | C1 | C2 | H3 | 158.5° | 59.7° |
| C2 | C1 | O2 | H1 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | H2 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 78.7° | 180.0° |
| C1 | C2 | C3 | H4 | 41.4° | 60.0° |
| C1 | C2 | C3 | H5 | 161.3° | 60.0° |
| C3 | C2 | H2 | H3 | 119.8° | 120.1° |
| C2 | C3 | C4 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | H5 | 120.1° | 119.9° |
| C2 | C3 | H4 | H5 | 119.9° | 120.0° |
| C2 | C3 | C4 | O3 | 50.9° | 0.1° |
| C2 | C3 | C4 | N1 | 158.9° | 180.0° |
| H2 | C2 | C3 | C4 | 161.3° | 60.0° |
| H2 | C2 | C3 | H4 | 78.7° | 180.0° |
| H2 | C2 | C3 | H5 | 41.2° | 59.9° |
| H3 | C2 | C3 | C4 | 41.4° | 60.1° |
| H3 | C2 | C3 | H4 | 161.5° | 59.9° |
| H3 | C2 | C3 | H5 | 78.6° | 180.0° |
| C4 | C3 | H4 | H5 | 119.8° | 120.0° |
| C3 | C4 | O3 | N1 | 36.0° | 179.9° |
| C3 | C4 | N1 | C5 | 179.4° | 180.0° |
| C3 | C4 | N1 | H6 | 0.6° | 0.1° |
| H4 | C3 | C4 | O3 | 170.9° | 119.9° |
| H4 | C3 | C4 | N1 | 38.8° | 59.9° |
| H5 | C3 | C4 | O3 | 69.2° | 120.0° |
| H5 | C3 | C4 | N1 | 81.1° | 60.1° |
| O3 | C4 | N1 | C5 | 169.4° | 0.1° |
| O3 | C4 | N1 | H6 | 10.5° | 180.0° |
| C5 | N1 | H6 | C4 | 180.0° | 179.9° |
| N1 | C5 | C6 | C7 | 123.6° | 120.0° |
| N1 | C5 | C6 | H7 | 119.7° | 120.0° |
| N1 | C5 | C7 | H7 | 117.8° | 120.0° |
| N1 | C5 | C6 | O4 | 20.5° | 0.1° |
| N1 | C5 | C7 | C8 | 63.2° | 64.9° |
| N1 | C5 | C7 | H8 | 57.2° | 55.0° |
| N1 | C5 | C7 | H9 | 176.3° | 175.0° |
| N1 | C5 | C6 | N2 | 159.2° | 180.0° |
| H6 | N1 | C5 | C6 | 95.7° | 25.0° |
| H6 | N1 | C5 | C7 | 27.8° | 95.1° |
| H6 | N1 | C5 | H7 | 145.0° | 144.9° |
| C6 | C5 | C7 | H7 | 117.0° | 119.9° |
| C5 | C6 | O4 | N2 | 179.7° | 179.9° |
| C6 | C5 | C7 | C8 | 171.5° | 175.0° |
| C6 | C5 | C7 | H8 | 68.0° | 65.1° |
| C6 | C5 | C7 | H9 | 51.1° | 55.0° |
| C5 | C6 | N2 | C14 | 179.9° | 180.0° |
| C5 | C6 | N2 | H15 | 0.1° | 0.0° |
| C6 | C5 | N1 | C4 | 84.3° | 154.9° |
| C7 | C5 | C6 | O4 | 103.1° | 120.0° |
| C5 | C7 | C8 | H8 | 120.5° | 119.9° |
| C5 | C7 | C8 | H9 | 120.5° | 120.0° |
| C5 | C7 | H8 | H9 | 118.6° | 120.0° |
| C5 | C7 | C8 | C9 | 74.1° | 90.0° |
| C5 | C7 | C8 | C10 | 102.3° | 90.3° |
| C7 | C5 | N1 | C4 | 152.2° | 85.0° |
| C7 | C5 | C6 | N2 | 77.2° | 59.9° |
| H7 | C5 | C6 | O4 | 140.2° | 120.1° |
| H7 | C5 | C7 | C8 | 54.6° | 55.1° |
| H7 | C5 | C7 | H8 | 175.0° | 175.0° |
| H7 | C5 | C7 | H9 | 65.9° | 65.0° |
| H7 | C5 | N1 | C4 | 35.1° | 34.9° |
| H7 | C5 | C6 | N2 | 39.5° | 60.0° |
| O4 | C6 | N2 | C14 | 0.2° | 0.1° |
| O4 | C6 | N2 | H15 | 179.8° | 180.0° |
| C8 | C7 | H8 | H9 | 118.5° | 120.0° |
| C7 | C8 | C9 | C10 | 176.5° | 179.7° |
| C7 | C8 | C9 | C11 | 176.1° | 180.0° |
| C7 | C8 | C9 | H10 | 3.9° | 0.1° |
| C7 | C8 | C10 | C12 | 176.1° | 180.0° |
| C7 | C8 | C10 | H11 | 3.9° | 0.1° |
| H8 | C7 | C8 | C9 | 46.4° | 29.9° |
| H8 | C7 | C8 | C10 | 137.2° | 149.7° |
| H9 | C7 | C8 | C9 | 165.5° | 150.0° |
| H9 | C7 | C8 | C10 | 18.1° | 29.7° |
| C8 | C9 | C11 | H10 | 180.0° | 179.9° |
| C9 | C8 | C10 | C12 | 0.4° | 0.3° |
| C9 | C8 | C10 | H11 | 179.6° | 179.7° |
| C8 | C9 | C11 | C13 | 0.0° | 0.0° |
| C8 | C9 | C11 | H12 | 179.9° | 179.9° |
| C10 | C8 | C9 | C11 | 0.4° | 0.3° |
| C10 | C8 | C9 | H10 | 179.6° | 179.8° |
| C8 | C10 | C12 | H11 | 180.0° | 179.9° |
| C8 | C10 | C12 | C13 | 0.2° | 0.0° |
| C8 | C10 | C12 | H13 | 179.8° | 180.0° |
| C9 | C11 | C13 | H12 | 180.0° | 180.0° |
| C9 | C11 | C13 | C12 | 0.2° | 0.3° |
| C9 | C11 | C13 | O5 | 178.9° | 180.0° |
| H10 | C9 | C11 | C13 | 179.9° | 179.9° |
| H10 | C9 | C11 | H12 | 0.1° | 0.0° |
| C10 | C12 | C13 | C11 | 0.2° | 0.3° |
| C10 | C12 | C13 | H13 | 180.0° | 180.0° |
| C10 | C12 | C13 | O5 | 178.9° | 180.0° |
| H11 | C10 | C12 | C13 | 179.8° | 179.9° |
| H11 | C10 | C12 | H13 | 0.2° | 0.1° |
| C11 | C13 | C12 | O5 | 179.1° | 179.7° |
| C11 | C13 | C12 | H13 | 179.8° | 179.7° |
| C11 | C13 | O5 | H14 | 180.0° | 90.0° |
| H12 | C11 | C13 | C12 | 179.8° | 179.7° |
| H12 | C11 | C13 | O5 | 1.1° | 0.0° |
| C12 | C13 | O5 | H14 | 0.9° | 89.7° |
| H13 | C12 | C13 | O5 | 1.1° | 0.0° |
| C14 | N2 | H15 | C6 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 120.3° | 120.0° |
| N2 | C14 | C15 | H16 | 120.1° | 120.0° |
| N2 | C14 | C16 | H16 | 120.1° | 120.0° |
| N2 | C14 | C15 | O6 | 53.1° | 19.6° |
| N2 | C14 | C16 | C17 | 173.3° | 63.6° |
| N2 | C14 | C16 | H17 | 52.5° | 56.4° |
| N2 | C14 | C16 | H18 | 65.9° | 176.4° |
| N2 | C14 | C15 | N3 | 126.6° | 160.4° |
| H15 | N2 | C14 | C15 | 87.1° | 25.0° |
| H15 | N2 | C14 | C16 | 33.7° | 95.0° |
| H15 | N2 | C14 | H16 | 153.2° | 145.0° |
| C15 | C14 | C16 | H16 | 119.7° | 120.0° |
| C14 | C15 | O6 | N3 | 179.8° | 180.0° |
| C15 | C14 | C16 | C17 | 66.5° | 176.5° |
| C15 | C14 | C16 | H17 | 172.6° | 63.5° |
| C15 | C14 | C16 | H18 | 54.3° | 56.5° |
| C14 | C15 | N3 | C19 | 179.9° | 0.5° |
| C14 | C15 | N3 | C23 | 5.1° | 179.8° |
| C15 | C14 | N2 | C6 | 92.9° | 155.0° |
| C16 | C14 | C15 | O6 | 67.2° | 100.4° |
| C14 | C16 | C17 | H17 | 120.8° | 120.0° |
| C14 | C16 | C17 | H18 | 120.8° | 119.9° |
| C14 | C16 | H17 | H18 | 117.4° | 120.0° |
| C14 | C16 | C17 | C18 | 179.8° | 180.0° |
| C14 | C16 | C17 | H19 | 59.4° | 60.0° |
| C14 | C16 | C17 | H20 | 59.9° | 60.0° |
| C16 | C14 | N2 | C6 | 146.4° | 85.0° |
| C16 | C14 | C15 | N3 | 113.1° | 79.6° |
| H16 | C14 | C15 | O6 | 173.3° | 139.6° |
| H16 | C14 | C16 | C17 | 53.2° | 56.4° |
| H16 | C14 | C16 | H17 | 67.6° | 176.5° |
| H16 | C14 | C16 | H18 | 174.0° | 63.5° |
| H16 | C14 | N2 | C6 | 26.9° | 35.0° |
| H16 | C14 | C15 | N3 | 6.5° | 40.4° |
| O6 | C15 | N3 | C19 | 0.1° | 179.5° |
| O6 | C15 | N3 | C23 | 174.6° | 0.2° |
| C17 | C16 | H17 | H18 | 117.4° | 120.0° |
| C16 | C17 | C18 | H19 | 120.4° | 120.0° |
| C16 | C17 | C18 | H20 | 120.4° | 120.0° |
| C16 | C17 | H19 | H20 | 118.9° | 120.1° |
| C16 | C17 | C18 | O7 | 51.4° | 0.0° |
| C16 | C17 | C18 | O8 | 128.6° | 180.0° |
| H17 | C16 | C17 | C18 | 59.4° | 60.0° |
| H17 | C16 | C17 | H19 | 179.8° | 180.0° |
| H17 | C16 | C17 | H20 | 60.9° | 60.0° |
| H18 | C16 | C17 | C18 | 59.0° | 60.0° |
| H18 | C16 | C17 | H19 | 61.4° | 59.9° |
| H18 | C16 | C17 | H20 | 179.3° | 180.0° |
| C18 | C17 | H19 | H20 | 118.9° | 119.9° |
| C17 | C18 | O7 | O8 | 179.9° | 180.0° |
| C17 | C18 | O8 | H21 | 179.9° | 180.0° |
| H19 | C17 | C18 | O7 | 171.7° | 120.0° |
| H19 | C17 | C18 | O8 | 8.2° | 60.0° |
| H20 | C17 | C18 | O7 | 69.0° | 120.1° |
| H20 | C17 | C18 | O8 | 111.1° | 60.0° |
| O7 | C18 | O8 | H21 | 0.0° | 0.0° |
| C19 | N3 | C23 | C15 | 175.2° | 179.7° |
| N3 | C19 | C20 | C21 | 116.3° | 117.8° |
| N3 | C19 | C20 | H22 | 122.6° | 121.0° |
| N3 | C19 | C21 | H22 | 116.2° | 119.5° |
| N3 | C19 | C20 | O9 | 50.9° | 4.6° |
| N3 | C19 | C21 | C22 | 33.6° | 22.2° |
| N3 | C19 | C21 | H23 | 85.2° | 140.6° |
| N3 | C19 | C21 | H24 | 152.4° | 96.2° |
| C19 | N3 | C23 | C22 | 18.4° | 24.5° |
| C19 | N3 | C23 | H27 | 137.2° | 94.5° |
| C19 | N3 | C23 | H28 | 100.4° | 143.2° |
| N3 | C19 | C20 | N4 | 128.6° | 175.4° |
| C23 | N3 | C19 | C20 | 131.5° | 120.7° |
| C23 | N3 | C19 | C21 | 9.5° | 1.3° |
| C23 | N3 | C19 | H22 | 106.2° | 118.3° |
| N3 | C23 | C22 | C21 | 38.9° | 37.3° |
| N3 | C23 | C22 | H27 | 118.8° | 118.9° |
| N3 | C23 | C22 | H28 | 118.8° | 118.8° |
| N3 | C23 | C22 | H25 | 157.6° | 80.8° |
| N3 | C23 | C22 | H26 | 79.8° | 155.3° |
| N3 | C23 | H27 | H28 | 123.4° | 122.3° |
| C20 | C19 | C21 | H22 | 121.3° | 121.1° |
| C19 | C20 | O9 | N4 | 179.5° | 180.0° |
| C20 | C19 | C21 | C22 | 156.1° | 97.2° |
| C20 | C19 | C21 | H23 | 37.3° | 21.2° |
| C20 | C19 | C21 | H24 | 85.1° | 144.4° |
| C19 | C20 | N4 | C24 | 179.4° | 176.3° |
| C19 | C20 | N4 | H29 | 0.6° | 3.8° |
| C20 | C19 | N3 | C15 | 53.0° | 59.5° |
| C21 | C19 | C20 | O9 | 65.3° | 113.2° |
| C19 | C21 | C22 | H23 | 118.8° | 118.3° |
| C19 | C21 | C22 | H24 | 118.8° | 118.3° |
| C19 | C21 | H23 | H24 | 123.4° | 123.2° |
| C19 | C21 | C22 | C23 | 45.3° | 35.7° |
| C19 | C21 | C22 | H25 | 164.1° | 82.6° |
| C19 | C21 | C22 | H26 | 73.4° | 153.6° |
| C21 | C19 | N3 | C15 | 175.0° | 179.0° |
| C21 | C19 | C20 | N4 | 115.1° | 66.8° |
| H22 | C19 | C20 | O9 | 173.5° | 125.6° |
| H22 | C19 | C21 | C22 | 82.6° | 141.7° |
| H22 | C19 | C21 | H23 | 158.6° | 99.9° |
| H22 | C19 | C21 | H24 | 36.2° | 23.3° |
| H22 | C19 | N3 | C15 | 69.3° | 61.4° |
| H22 | C19 | C20 | N4 | 6.0° | 54.4° |
| O9 | C20 | N4 | C24 | 1.1° | 3.7° |
| O9 | C20 | N4 | H29 | 178.9° | 176.2° |
| C22 | C21 | H23 | H24 | 123.4° | 123.3° |
| C21 | C22 | C23 | H25 | 118.7° | 118.1° |
| C21 | C22 | C23 | H26 | 118.7° | 118.0° |
| C21 | C22 | H25 | H26 | 123.6° | 123.9° |
| C21 | C22 | C23 | H27 | 157.6° | 81.5° |
| C21 | C22 | C23 | H28 | 79.9° | 156.1° |
| H23 | C21 | C22 | C23 | 73.5° | 154.0° |
| H23 | C21 | C22 | H25 | 45.3° | 35.8° |
| H23 | C21 | C22 | H26 | 167.8° | 88.1° |
| H24 | C21 | C22 | C23 | 164.2° | 82.7° |
| H24 | C21 | C22 | H25 | 77.1° | 159.1° |
| H24 | C21 | C22 | H26 | 45.4° | 35.2° |
| C23 | C22 | H25 | H26 | 123.7° | 123.9° |
| C22 | C23 | H27 | H28 | 123.5° | 122.3° |
| C22 | C23 | N3 | C15 | 156.8° | 155.8° |
| H25 | C22 | C23 | H27 | 83.6° | 160.3° |
| H25 | C22 | C23 | H28 | 38.8° | 38.0° |
| H26 | C22 | C23 | H27 | 38.9° | 36.4° |
| H26 | C22 | C23 | H28 | 161.4° | 85.9° |
| H27 | C23 | N3 | C15 | 38.0° | 85.3° |
| H28 | C23 | N3 | C15 | 84.4° | 37.0° |
| C24 | N4 | H29 | C20 | 180.0° | 179.9° |
| N4 | C24 | C25 | C26 | 121.3° | 120.0° |
| N4 | C24 | C25 | H30 | 119.8° | 120.0° |
| N4 | C24 | C26 | H30 | 121.3° | 119.9° |
| N4 | C24 | C25 | O10 | 34.2° | 21.8° |
| N4 | C24 | C26 | C27 | 62.0° | 54.8° |
| N4 | C24 | C26 | C28 | 58.7° | 65.2° |
| N4 | C24 | C26 | H31 | 178.3° | 174.7° |
| N4 | C24 | C25 | N5 | 144.7° | 158.3° |
| H29 | N4 | C24 | C25 | 89.3° | 42.3° |
| H29 | N4 | C24 | C26 | 30.7° | 77.8° |
| H29 | N4 | C24 | H30 | 151.3° | 162.3° |
| C25 | C24 | C26 | H30 | 119.1° | 120.0° |
| C24 | C25 | O10 | N5 | 178.8° | 179.9° |
| C25 | C24 | C26 | C27 | 57.5° | 65.3° |
| C25 | C24 | C26 | C28 | 178.2° | 174.7° |
| C25 | C24 | C26 | H31 | 62.1° | 54.7° |
| C24 | C25 | N5 | C30 | 179.8° | 175.7° |
| C24 | C25 | N5 | C34 | 3.2° | 3.9° |
| C25 | C24 | N4 | C20 | 90.7° | 137.7° |
| C26 | C24 | C25 | O10 | 87.2° | 98.3° |
| C24 | C26 | C27 | C28 | 121.0° | 120.0° |
| C24 | C26 | C27 | H31 | 119.5° | 120.0° |
| C24 | C26 | C28 | H31 | 119.5° | 120.1° |
| C24 | C26 | C27 | C29 | 177.6° | 78.0° |
| C24 | C26 | C27 | H32 | 57.1° | 162.0° |
| C24 | C26 | C27 | H33 | 61.8° | 42.0° |
| C24 | C26 | C28 | H34 | 180.0° | 63.7° |
| C24 | C26 | C28 | H35 | 60.0° | 176.2° |
| C24 | C26 | C28 | H36 | 60.0° | 56.2° |
| C26 | C24 | C25 | N5 | 93.9° | 81.7° |
| C26 | C24 | N4 | C20 | 149.3° | 102.3° |
| H30 | C24 | C25 | O10 | 154.0° | 141.7° |
| H30 | C24 | C26 | C27 | 176.6° | 174.7° |
| H30 | C24 | C26 | C28 | 62.7° | 54.7° |
| H30 | C24 | C26 | H31 | 57.0° | 65.3° |
| H30 | C24 | C25 | N5 | 24.9° | 38.3° |
| H30 | C24 | N4 | C20 | 28.7° | 17.7° |
| O10 | C25 | N5 | C30 | 1.4° | 4.3° |
| O10 | C25 | N5 | C34 | 175.6° | 176.0° |
| C27 | C26 | C28 | H31 | 119.5° | 119.9° |
| C26 | C27 | C29 | H32 | 120.6° | 120.0° |
| C26 | C27 | C29 | H33 | 120.5° | 119.9° |
| C26 | C27 | H32 | H33 | 118.2° | 119.9° |
| C27 | C26 | C28 | H34 | 58.9° | 56.3° |
| C27 | C26 | C28 | H35 | 178.9° | 63.8° |
| C27 | C26 | C28 | H36 | 61.1° | 176.2° |
| C26 | C27 | C29 | H37 | 180.0° | 166.5° |
| C26 | C27 | C29 | H38 | 60.0° | 73.5° |
| C26 | C27 | C29 | H39 | 60.0° | 46.5° |
| C28 | C26 | C27 | C29 | 56.6° | 162.0° |
| C28 | C26 | C27 | H32 | 63.9° | 42.0° |
| C28 | C26 | C27 | H33 | 177.2° | 78.0° |
| C26 | C28 | H34 | H35 | 120.0° | 120.0° |
| C26 | C28 | H34 | H36 | 120.0° | 119.9° |
| C26 | C28 | H35 | H36 | 120.0° | 120.0° |
| H31 | C26 | C27 | C29 | 62.9° | 42.0° |
| H31 | C26 | C27 | H32 | 176.6° | 78.0° |
| H31 | C26 | C27 | H33 | 57.6° | 162.0° |
| H31 | C26 | C28 | H34 | 60.5° | 176.2° |
| H31 | C26 | C28 | H35 | 59.5° | 56.1° |
| H31 | C26 | C28 | H36 | 179.5° | 63.8° |
| C29 | C27 | H32 | H33 | 118.2° | 120.1° |
| C27 | C29 | H37 | H38 | 120.0° | 120.0° |
| C27 | C29 | H37 | H39 | 120.0° | 120.0° |
| C27 | C29 | H38 | H39 | 120.0° | 120.0° |
| H32 | C27 | C29 | H37 | 59.4° | 46.5° |
| H32 | C27 | C29 | H38 | 179.4° | 166.5° |
| H32 | C27 | C29 | H39 | 60.5° | 73.5° |
| H33 | C27 | C29 | H37 | 59.5° | 73.6° |
| H33 | C27 | C29 | H38 | 60.5° | 46.5° |
| H33 | C27 | C29 | H39 | 179.5° | 166.4° |
| H34 | C28 | H35 | H36 | 120.0° | 120.0° |
| H37 | C29 | H38 | H39 | 120.0° | 120.0° |
| C30 | N5 | C34 | C25 | 177.4° | 179.7° |
| N5 | C30 | C31 | C32 | 113.3° | 117.8° |
| N5 | C30 | C31 | H40 | 123.7° | 121.1° |
| N5 | C30 | C32 | H40 | 120.0° | 119.5° |
| N5 | C30 | C31 | O11 | 36.6° | 7.9° |
| N5 | C30 | C32 | C33 | 36.3° | 22.1° |
| N5 | C30 | C32 | H41 | 82.6° | 140.6° |
| N5 | C30 | C32 | H42 | 155.1° | 96.2° |
| C30 | N5 | C34 | C33 | 4.4° | 24.5° |
| C30 | N5 | C34 | H44 | 115.1° | 94.5° |
| C30 | N5 | C34 | H45 | 123.9° | 143.2° |
| N5 | C30 | C31 | N6 | 143.8° | 172.0° |
| C34 | N5 | C30 | C31 | 143.3° | 120.7° |
| C34 | N5 | C30 | C32 | 25.8° | 1.3° |
| C34 | N5 | C30 | H40 | 93.4° | 118.3° |
| N5 | C34 | C33 | C32 | 18.8° | 37.3° |
| N5 | C34 | C33 | H44 | 119.5° | 118.9° |
| N5 | C34 | C33 | H45 | 119.5° | 118.8° |
| N5 | C34 | C33 | O12 | 98.0° | 155.3° |
| N5 | C34 | C33 | H43 | 137.7° | 80.8° |
| N5 | C34 | H44 | H45 | 121.5° | 122.3° |
| C31 | C30 | C32 | H40 | 123.3° | 121.1° |
| C30 | C31 | O11 | N6 | 179.6° | 179.9° |
| C31 | C30 | C32 | C33 | 153.1° | 97.2° |
| C31 | C30 | C32 | H41 | 34.2° | 21.2° |
| C31 | C30 | C32 | H42 | 88.1° | 144.4° |
| C30 | C31 | N6 | C35 | 178.2° | 180.0° |
| C30 | C31 | N6 | H47 | 1.8° | 0.1° |
| C31 | C30 | N5 | C25 | 39.3° | 59.7° |
| C32 | C30 | C31 | O11 | 76.8° | 109.9° |
| C30 | C32 | C33 | H41 | 118.9° | 118.4° |
| C30 | C32 | C33 | H42 | 118.8° | 118.3° |
| C30 | C32 | H41 | H42 | 123.3° | 123.2° |
| C30 | C32 | C33 | C34 | 33.6° | 35.6° |
| C30 | C32 | C33 | O12 | 83.2° | 153.5° |
| C30 | C32 | C33 | H43 | 152.5° | 82.6° |
| C32 | C30 | N5 | C25 | 156.8° | 179.0° |
| C32 | C30 | C31 | N6 | 102.9° | 70.2° |
| H40 | C30 | C31 | O11 | 160.3° | 128.9° |
| H40 | C30 | C32 | C33 | 83.7° | 141.7° |
| H40 | C30 | C32 | H41 | 157.5° | 99.9° |
| H40 | C30 | C32 | H42 | 35.2° | 23.4° |
| H40 | C30 | N5 | C25 | 84.0° | 61.4° |
| H40 | C30 | C31 | N6 | 20.1° | 50.9° |
| O11 | C31 | N6 | C35 | 2.2° | 0.1° |
| O11 | C31 | N6 | H47 | 177.8° | 180.0° |
| C33 | C32 | H41 | H42 | 123.3° | 123.2° |
| C32 | C33 | C34 | O12 | 116.8° | 118.0° |
| C32 | C33 | C34 | H43 | 118.9° | 118.1° |
| C32 | C33 | O12 | H43 | 123.3° | 123.9° |
| C32 | C33 | C34 | H44 | 138.3° | 81.6° |
| C32 | C33 | C34 | H45 | 100.7° | 156.1° |
| C32 | C33 | O12 | H46 | 180.0° | 180.0° |
| H41 | C32 | C33 | C34 | 85.3° | 154.0° |
| H41 | C32 | C33 | O12 | 158.0° | 88.1° |
| H41 | C32 | C33 | H43 | 33.7° | 35.8° |
| H42 | C32 | C33 | C34 | 152.4° | 82.7° |
| H42 | C32 | C33 | O12 | 35.7° | 35.2° |
| H42 | C32 | C33 | H43 | 88.6° | 159.1° |
| C34 | C33 | O12 | H43 | 123.3° | 124.1° |
| C33 | C34 | H44 | H45 | 121.5° | 122.3° |
| C34 | C33 | O12 | H46 | 66.6° | 68.0° |
| C33 | C34 | N5 | C25 | 178.2° | 155.9° |
| O12 | C33 | C34 | H44 | 21.5° | 36.4° |
| O12 | C33 | C34 | H45 | 142.4° | 85.9° |
| H43 | C33 | C34 | H44 | 102.8° | 160.3° |
| H43 | C33 | C34 | H45 | 18.2° | 38.0° |
| H43 | C33 | O12 | H46 | 56.7° | 56.1° |
| H44 | C34 | N5 | C25 | 62.3° | 85.2° |
| H45 | C34 | N5 | C25 | 58.7° | 37.1° |
| C35 | N6 | H47 | C31 | 180.0° | 180.0° |
| N6 | C35 | C36 | C37 | 125.6° | 120.0° |
| N6 | C35 | C36 | H48 | 120.2° | 120.0° |
| N6 | C35 | C37 | H48 | 115.6° | 120.0° |
| N6 | C35 | C36 | O13 | 148.1° | 0.0° |
| N6 | C35 | C37 | C38 | 65.1° | 65.1° |
| N6 | C35 | C37 | H49 | 55.6° | 55.0° |
| N6 | C35 | C37 | H50 | 174.1° | 175.0° |
| N6 | C35 | C36 | N7 | 31.6° | 180.0° |
| H47 | N6 | C35 | C36 | 109.0° | 25.0° |
| H47 | N6 | C35 | C37 | 16.1° | 95.0° |
| H47 | N6 | C35 | H48 | 131.2° | 145.0° |
| C36 | C35 | C37 | H48 | 114.4° | 120.0° |
| C35 | C36 | O13 | N7 | 179.7° | 180.0° |
| C36 | C35 | C37 | C38 | 164.8° | 175.0° |
| C36 | C35 | C37 | H49 | 74.5° | 65.0° |
| C36 | C35 | C37 | H50 | 44.1° | 55.1° |
| C35 | C36 | N7 | C40 | 178.3° | 180.0° |
| C35 | C36 | N7 | H54 | 1.7° | 0.0° |
| C36 | C35 | N6 | C31 | 71.0° | 155.0° |
| C37 | C35 | C36 | O13 | 86.3° | 120.0° |
| C35 | C37 | C38 | H49 | 120.7° | 120.0° |
| C35 | C37 | C38 | H50 | 120.7° | 119.9° |
| C35 | C37 | H49 | H50 | 117.7° | 120.0° |
| C35 | C37 | C38 | C39 | 175.4° | 180.0° |
| C35 | C37 | C38 | H51 | 54.9° | 60.0° |
| C35 | C37 | C38 | H52 | 64.2° | 60.0° |
| C37 | C35 | N6 | C31 | 163.9° | 85.1° |
| C37 | C35 | C36 | N7 | 94.0° | 60.0° |
| H48 | C35 | C36 | O13 | 27.9° | 120.0° |
| H48 | C35 | C37 | C38 | 50.5° | 55.0° |
| H48 | C35 | C37 | H49 | 171.2° | 175.0° |
| H48 | C35 | C37 | H50 | 70.3° | 65.0° |
| H48 | C35 | N6 | C31 | 48.9° | 35.0° |
| H48 | C35 | C36 | N7 | 151.8° | 60.0° |
| O13 | C36 | N7 | C40 | 2.0° | 0.0° |
| O13 | C36 | N7 | H54 | 178.0° | 180.0° |
| C38 | C37 | H49 | H50 | 117.7° | 120.0° |
| C37 | C38 | C39 | H51 | 120.5° | 120.0° |
| C37 | C38 | C39 | H52 | 120.5° | 119.9° |
| C37 | C38 | H51 | H52 | 118.7° | 119.9° |
| C37 | C38 | C39 | O14 | 60.8° | 0.1° |
| C37 | C38 | C39 | O15 | 119.0° | 180.0° |
| H49 | C37 | C38 | C39 | 63.9° | 60.0° |
| H49 | C37 | C38 | H51 | 175.6° | 180.0° |
| H49 | C37 | C38 | H52 | 56.5° | 60.0° |
| H50 | C37 | C38 | C39 | 54.6° | 60.1° |
| H50 | C37 | C38 | H51 | 65.8° | 60.0° |
| H50 | C37 | C38 | H52 | 175.1° | 179.9° |
| C39 | C38 | H51 | H52 | 118.6° | 120.1° |
| C38 | C39 | O14 | O15 | 179.8° | 180.0° |
| C38 | C39 | O15 | H53 | 179.9° | 180.0° |
| H51 | C38 | C39 | O14 | 178.7° | 120.0° |
| H51 | C38 | C39 | O15 | 1.4° | 60.0° |
| H52 | C38 | C39 | O14 | 59.6° | 120.0° |
| H52 | C38 | C39 | O15 | 120.5° | 60.0° |
| O14 | C39 | O15 | H53 | 0.0° | 0.0° |
| C40 | N7 | H54 | C36 | 180.0° | 180.0° |
| N7 | C40 | C41 | C42 | 126.2° | 120.1° |
| N7 | C40 | C41 | H55 | 118.7° | 120.0° |
| N7 | C40 | C42 | H55 | 116.7° | 120.0° |
| N7 | C40 | C41 | O16 | 175.6° | 0.1° |
| N7 | C40 | C42 | C43 | 75.9° | 65.0° |
| N7 | C40 | C42 | H56 | 163.1° | 55.0° |
| N7 | C40 | C42 | H57 | 45.1° | 175.0° |
| N7 | C40 | C41 | N8 | 4.9° | 180.0° |
| H54 | N7 | C40 | C41 | 118.0° | 25.0° |
| H54 | N7 | C40 | C42 | 7.5° | 95.0° |
| H54 | N7 | C40 | H55 | 123.6° | 145.0° |
| C41 | C40 | C42 | H55 | 115.3° | 120.0° |
| C40 | C41 | O16 | N8 | 179.5° | 179.9° |
| C41 | C40 | C42 | C43 | 52.1° | 175.0° |
| C41 | C40 | C42 | H56 | 68.9° | 65.1° |
| C41 | C40 | C42 | H57 | 173.2° | 55.0° |
| C40 | C41 | N8 | C45 | 179.7° | 179.9° |
| C40 | C41 | N8 | H61 | 0.3° | 0.0° |
| C41 | C40 | N7 | C36 | 62.1° | 155.0° |
| C42 | C40 | C41 | O16 | 49.4° | 120.0° |
| C40 | C42 | C43 | H56 | 121.0° | 120.0° |
| C40 | C42 | C43 | H57 | 121.0° | 120.0° |
| C40 | C42 | H56 | H57 | 116.8° | 120.1° |
| C40 | C42 | C43 | C44 | 73.3° | 179.9° |
| C40 | C42 | C43 | H58 | 47.2° | 60.0° |
| C40 | C42 | C43 | H59 | 166.2° | 60.0° |
| C42 | C40 | C41 | N8 | 131.1° | 60.0° |
| C42 | C40 | N7 | C36 | 172.5° | 85.0° |
| H55 | C40 | C41 | O16 | 65.6° | 120.0° |
| H55 | C40 | C42 | C43 | 167.4° | 55.0° |
| H55 | C40 | C42 | H56 | 46.4° | 175.0° |
| H55 | C40 | C42 | H57 | 71.6° | 65.0° |
| H55 | C40 | C41 | N8 | 113.8° | 60.0° |
| H55 | C40 | N7 | C36 | 56.4° | 35.0° |
| O16 | C41 | N8 | C45 | 0.2° | 0.0° |
| O16 | C41 | N8 | H61 | 179.8° | 179.9° |
| C43 | C42 | H56 | H57 | 116.8° | 120.0° |
| C42 | C43 | C44 | H58 | 120.5° | 120.1° |
| C42 | C43 | C44 | H59 | 120.5° | 119.9° |
| C42 | C43 | H58 | H59 | 118.4° | 120.0° |
| C42 | C43 | C44 | O17 | 41.8° | 0.1° |
| C42 | C43 | C44 | O18 | 139.2° | 180.0° |
| H56 | C42 | C43 | C44 | 165.7° | 59.9° |
| H56 | C42 | C43 | H58 | 73.8° | 180.0° |
| H56 | C42 | C43 | H59 | 45.2° | 60.0° |
| H57 | C42 | C43 | C44 | 47.8° | 60.1° |
| H57 | C42 | C43 | H58 | 168.3° | 60.0° |
| H57 | C42 | C43 | H59 | 72.7° | 180.0° |
| C44 | C43 | H58 | H59 | 118.4° | 120.0° |
| C43 | C44 | O17 | O18 | 179.0° | 179.9° |
| C43 | C44 | O18 | H60 | 179.0° | 180.0° |
| H58 | C43 | C44 | O17 | 162.3° | 120.0° |
| H58 | C43 | C44 | O18 | 18.7° | 59.9° |
| H59 | C43 | C44 | O17 | 78.7° | 120.0° |
| H59 | C43 | C44 | O18 | 100.3° | 60.1° |
| O17 | C44 | O18 | H60 | 0.0° | 0.1° |
| C45 | N8 | H61 | C41 | 180.0° | 179.9° |
| N8 | C45 | C46 | C54 | 119.3° | 120.0° |
| N8 | C45 | C46 | H62 | 120.7° | 120.0° |
| N8 | C45 | C54 | H62 | 120.2° | 120.0° |
| N8 | C45 | C46 | C47 | 74.7° | 65.0° |
| N8 | C45 | C46 | H63 | 45.3° | 55.0° |
| N8 | C45 | C46 | H64 | 165.4° | 175.0° |
| N8 | C45 | C54 | O22 | 151.3° | 0.1° |
| N8 | C45 | C54 | N9 | 28.2° | 180.0° |
| H61 | N8 | C45 | C46 | 39.0° | 95.0° |
| H61 | N8 | C45 | C54 | 80.9° | 24.9° |
| H61 | N8 | C45 | H62 | 159.2° | 144.9° |
| C46 | C45 | C54 | H62 | 119.7° | 120.0° |
| C45 | C46 | C47 | H63 | 120.0° | 120.0° |
| C45 | C46 | C47 | H64 | 120.0° | 120.0° |
| C45 | C46 | H63 | H64 | 120.2° | 120.1° |
| C45 | C46 | C47 | C48 | 127.2° | 90.0° |
| C45 | C46 | C47 | C50 | 52.6° | 90.3° |
| C46 | C45 | C54 | O22 | 88.6° | 120.0° |
| C46 | C45 | N8 | C41 | 140.9° | 85.1° |
| C46 | C45 | C54 | N9 | 91.9° | 60.0° |
| C54 | C45 | C46 | C47 | 166.0° | 175.0° |
| C54 | C45 | C46 | H63 | 74.0° | 65.0° |
| C54 | C45 | C46 | H64 | 46.1° | 55.1° |
| C45 | C54 | O22 | N9 | 179.4° | 179.9° |
| C45 | C54 | N9 | C55 | 179.8° | 180.0° |
| C45 | C54 | N9 | H72 | 0.1° | 0.0° |
| C54 | C45 | N8 | C41 | 99.2° | 155.0° |
| H62 | C45 | C46 | C47 | 46.1° | 55.0° |
| H62 | C45 | C46 | H63 | 166.0° | 175.0° |
| H62 | C45 | C46 | H64 | 73.9° | 64.9° |
| H62 | C45 | C54 | O22 | 31.1° | 120.0° |
| H62 | C45 | N8 | C41 | 20.7° | 35.0° |
| H62 | C45 | C54 | N9 | 148.3° | 60.0° |
| C47 | C46 | H63 | H64 | 120.2° | 120.0° |
| C46 | C47 | C48 | C50 | 179.8° | 179.7° |
| C46 | C47 | C48 | C49 | 179.6° | 180.0° |
| C46 | C47 | C48 | H65 | 0.4° | 0.1° |
| C46 | C47 | C50 | C51 | 179.6° | 180.0° |
| C46 | C47 | C50 | H67 | 0.4° | 0.0° |
| H63 | C46 | C47 | C48 | 7.3° | 30.0° |
| H63 | C46 | C47 | C50 | 172.6° | 149.7° |
| H64 | C46 | C47 | C48 | 112.8° | 150.0° |
| H64 | C46 | C47 | C50 | 67.4° | 29.7° |
| C47 | C48 | C49 | H65 | 180.0° | 179.9° |
| C47 | C48 | C49 | C52 | 0.0° | 0.1° |
| C47 | C48 | C49 | H66 | 180.0° | 180.0° |
| C48 | C47 | C50 | C51 | 0.2° | 0.3° |
| C48 | C47 | C50 | H67 | 179.8° | 179.7° |
| C50 | C47 | C48 | C49 | 0.2° | 0.3° |
| C50 | C47 | C48 | H65 | 179.8° | 179.8° |
| C47 | C50 | C51 | H67 | 180.0° | 180.0° |
| C47 | C50 | C51 | C52 | 0.0° | 0.0° |
| C47 | C50 | C51 | H68 | 180.0° | 180.0° |
| C48 | C49 | C52 | H66 | 180.0° | 180.0° |
| C48 | C49 | C52 | C51 | 0.1° | 0.2° |
| C48 | C49 | C52 | C53 | 179.4° | 180.0° |
| H65 | C48 | C49 | C52 | 180.0° | 180.0° |
| H65 | C48 | C49 | H66 | 0.0° | 0.1° |
| C49 | C52 | C51 | C50 | 0.1° | 0.3° |
| C49 | C52 | C51 | C53 | 179.5° | 179.7° |
| C49 | C52 | C51 | H68 | 179.9° | 179.7° |
| C49 | C52 | C53 | S1 | 87.3° | 90.0° |
| C49 | C52 | C53 | H69 | 152.3° | 150.0° |
| C49 | C52 | C53 | H70 | 33.1° | 30.0° |
| H66 | C49 | C52 | C51 | 179.9° | 179.7° |
| H66 | C49 | C52 | C53 | 0.6° | 0.0° |
| C50 | C51 | C52 | H68 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 179.4° | 180.0° |
| H67 | C50 | C51 | C52 | 180.0° | 180.0° |
| H67 | C50 | C51 | H68 | 0.1° | 0.0° |
| C51 | C52 | C53 | S1 | 93.2° | 89.8° |
| C51 | C52 | C53 | H69 | 27.2° | 30.3° |
| C51 | C52 | C53 | H70 | 146.4° | 150.2° |
| H68 | C51 | C52 | C53 | 0.6° | 0.0° |
| C52 | C53 | S1 | H69 | 120.4° | 120.0° |
| C52 | C53 | S1 | H70 | 120.4° | 120.0° |
| C52 | C53 | H69 | H70 | 118.8° | 119.9° |
| C52 | C53 | S1 | O19 | 59.6° | 68.4° |
| C52 | C53 | S1 | O20 | 51.7° | 68.4° |
| C52 | C53 | S1 | O21 | 161.1° | 180.0° |
| S1 | C53 | H69 | H70 | 118.8° | 120.0° |
| C53 | S1 | O19 | O20 | 111.6° | 131.6° |
| C53 | S1 | O19 | O21 | 134.0° | 111.7° |
| C53 | S1 | O20 | O21 | 115.4° | 111.7° |
| C53 | S1 | O21 | H71 | 110.6° | 180.0° |
| H69 | C53 | S1 | O19 | 60.8° | 171.6° |
| H69 | C53 | S1 | O20 | 172.1° | 51.6° |
| H69 | C53 | S1 | O21 | 78.5° | 60.0° |
| H70 | C53 | S1 | O19 | 179.9° | 51.6° |
| H70 | C53 | S1 | O20 | 68.7° | 171.6° |
| H70 | C53 | S1 | O21 | 40.8° | 60.0° |
| O19 | S1 | O20 | O21 | 127.6° | 116.7° |
| O19 | S1 | O21 | H71 | 114.9° | 63.9° |
| O20 | S1 | O21 | H71 | 0.0° | 63.9° |
| O22 | C54 | N9 | C55 | 0.7° | 0.1° |
| O22 | C54 | N9 | H72 | 179.3° | 180.0° |
| C55 | N9 | H72 | C54 | 180.0° | 180.0° |
| N9 | C55 | C56 | C57 | 120.2° | 120.0° |
| N9 | C55 | C56 | H73 | 120.3° | 120.0° |
| N9 | C55 | C57 | H73 | 119.6° | 120.0° |
| N9 | C55 | C56 | O23 | 120.1° | 0.0° |
| N9 | C55 | C57 | C58 | 88.1° | 65.0° |
| N9 | C55 | C57 | H74 | 33.5° | 55.0° |
| N9 | C55 | C57 | H75 | 150.4° | 175.0° |
| N9 | C55 | C56 | N10 | 59.9° | 180.0° |
| H72 | N9 | C55 | C56 | 116.2° | 25.0° |
| H72 | N9 | C55 | C57 | 4.7° | 95.0° |
| H72 | N9 | C55 | H73 | 123.9° | 145.0° |
| C56 | C55 | C57 | H73 | 119.4° | 120.0° |
| C55 | C56 | O23 | N10 | 180.0° | 180.0° |
| C56 | C55 | C57 | C58 | 150.9° | 175.0° |
| C56 | C55 | C57 | H74 | 87.5° | 65.0° |
| C56 | C55 | C57 | H75 | 29.4° | 55.0° |
| C55 | C56 | N10 | C64 | 179.9° | 180.0° |
| C55 | C56 | N10 | H87 | 0.1° | 0.1° |
| C56 | C55 | N9 | C54 | 63.8° | 155.0° |
| C57 | C55 | C56 | O23 | 119.6° | 120.0° |
| C55 | C57 | C58 | H74 | 121.6° | 120.0° |
| C55 | C57 | C58 | H75 | 121.6° | 120.0° |
| C55 | C57 | H74 | H75 | 114.9° | 120.1° |
| C55 | C57 | C58 | C59 | 9.6° | 175.0° |
| C55 | C57 | C58 | C63 | 130.4° | 65.0° |
| C55 | C57 | C58 | H76 | 110.2° | 55.0° |
| C57 | C55 | N9 | C54 | 175.3° | 85.0° |
| C57 | C55 | C56 | N10 | 60.3° | 60.0° |
| H73 | C55 | C56 | O23 | 0.2° | 120.0° |
| H73 | C55 | C57 | C58 | 31.5° | 55.0° |
| H73 | C55 | C57 | H74 | 153.1° | 175.0° |
| H73 | C55 | C57 | H75 | 90.0° | 65.0° |
| H73 | C55 | N9 | C54 | 56.1° | 35.0° |
| H73 | C55 | C56 | N10 | 179.8° | 60.0° |
| O23 | C56 | N10 | C64 | 0.1° | 0.1° |
| O23 | C56 | N10 | H87 | 179.9° | 180.0° |
| C58 | C57 | H74 | H75 | 114.9° | 120.0° |
| C57 | C58 | C59 | C63 | 120.7° | 120.1° |
| C57 | C58 | C59 | H76 | 120.1° | 120.0° |
| C57 | C58 | C63 | H76 | 119.7° | 120.0° |
| C57 | C58 | C59 | C60 | 179.8° | 180.0° |
| C57 | C58 | C59 | H77 | 60.1° | 60.0° |
| C57 | C58 | C59 | H78 | 59.7° | 60.0° |
| C57 | C58 | C63 | C62 | 179.7° | 180.0° |
| C57 | C58 | C63 | H85 | 60.2° | 60.0° |
| C57 | C58 | C63 | H86 | 59.6° | 59.9° |
| H74 | C57 | C58 | C59 | 112.0° | 55.0° |
| H74 | C57 | C58 | C63 | 8.8° | 175.0° |
| H74 | C57 | C58 | H76 | 128.2° | 65.0° |
| H75 | C57 | C58 | C59 | 131.2° | 65.0° |
| H75 | C57 | C58 | C63 | 108.1° | 55.0° |
| H75 | C57 | C58 | H76 | 11.4° | 175.0° |
| C59 | C58 | C63 | H76 | 119.2° | 120.0° |
| C58 | C59 | C60 | H77 | 120.1° | 120.0° |
| C58 | C59 | C60 | H78 | 120.1° | 120.0° |
| C58 | C59 | H77 | H78 | 119.7° | 120.0° |
| C58 | C59 | C60 | C61 | 58.4° | 60.0° |
| C58 | C59 | C60 | H79 | 61.7° | 60.0° |
| C58 | C59 | C60 | H80 | 178.5° | 180.0° |
| C59 | C58 | C63 | C62 | 59.2° | 60.0° |
| C59 | C58 | C63 | H85 | 60.9° | 60.0° |
| C59 | C58 | C63 | H86 | 179.2° | 180.0° |
| C63 | C58 | C59 | C60 | 59.1° | 59.9° |
| C63 | C58 | C59 | H77 | 179.2° | 180.0° |
| C63 | C58 | C59 | H78 | 61.0° | 60.0° |
| C58 | C63 | C62 | C61 | 58.6° | 60.0° |
| C58 | C63 | C62 | H85 | 120.1° | 120.0° |
| C58 | C63 | C62 | H86 | 120.1° | 120.0° |
| C58 | C63 | C62 | H83 | 61.5° | 60.0° |
| C58 | C63 | C62 | H84 | 178.7° | 180.0° |
| C58 | C63 | H85 | H86 | 119.7° | 120.0° |
| H76 | C58 | C59 | C60 | 60.1° | 60.0° |
| H76 | C58 | C59 | H77 | 60.0° | 60.0° |
| H76 | C58 | C59 | H78 | 179.8° | 180.0° |
| H76 | C58 | C63 | C62 | 60.0° | 60.0° |
| H76 | C58 | C63 | H85 | 179.9° | 180.0° |
| H76 | C58 | C63 | H86 | 60.1° | 60.1° |
| C60 | C59 | H77 | H78 | 119.7° | 120.0° |
| C59 | C60 | C61 | H79 | 120.1° | 120.0° |
| C59 | C60 | C61 | H80 | 120.1° | 120.1° |
| C59 | C60 | H79 | H80 | 119.7° | 120.0° |
| C59 | C60 | C61 | C62 | 57.7° | 60.0° |
| C59 | C60 | C61 | H81 | 177.8° | 180.0° |
| C59 | C60 | C61 | H82 | 62.4° | 60.0° |
| H77 | C59 | C60 | C61 | 178.5° | 180.0° |
| H77 | C59 | C60 | H79 | 58.4° | 60.0° |
| H77 | C59 | C60 | H80 | 61.5° | 60.0° |
| H78 | C59 | C60 | C61 | 61.7° | 60.0° |
| H78 | C59 | C60 | H79 | 178.2° | 180.0° |
| H78 | C59 | C60 | H80 | 58.3° | 60.0° |
| C61 | C60 | H79 | H80 | 119.7° | 120.0° |
| C60 | C61 | C62 | H81 | 120.1° | 120.1° |
| C60 | C61 | C62 | H82 | 120.1° | 120.0° |
| C60 | C61 | H81 | H82 | 119.6° | 120.0° |
| C60 | C61 | C62 | C63 | 57.7° | 59.9° |
| C60 | C61 | C62 | H83 | 62.4° | 60.0° |
| C60 | C61 | C62 | H84 | 177.8° | 180.0° |
| H79 | C60 | C61 | C62 | 62.4° | 60.0° |
| H79 | C60 | C61 | H81 | 57.7° | 60.0° |
| H79 | C60 | C61 | H82 | 177.5° | 180.0° |
| H80 | C60 | C61 | C62 | 177.8° | 180.0° |
| H80 | C60 | C61 | H81 | 62.1° | 60.0° |
| H80 | C60 | C61 | H82 | 57.7° | 60.1° |
| C62 | C61 | H81 | H82 | 119.6° | 120.0° |
| C61 | C62 | C63 | H83 | 120.1° | 120.0° |
| C61 | C62 | C63 | H84 | 120.1° | 120.0° |
| C61 | C62 | H83 | H84 | 119.7° | 120.0° |
| C61 | C62 | C63 | H85 | 61.5° | 60.0° |
| C61 | C62 | C63 | H86 | 178.7° | 180.0° |
| H81 | C61 | C62 | C63 | 177.9° | 180.0° |
| H81 | C61 | C62 | H83 | 57.8° | 60.0° |
| H81 | C61 | C62 | H84 | 62.0° | 59.9° |
| H82 | C61 | C62 | C63 | 62.4° | 60.0° |
| H82 | C61 | C62 | H83 | 177.5° | 180.0° |
| H82 | C61 | C62 | H84 | 57.7° | 60.0° |
| C63 | C62 | H83 | H84 | 119.7° | 120.0° |
| C62 | C63 | H85 | H86 | 119.7° | 120.0° |
| H83 | C62 | C63 | H85 | 178.4° | 180.0° |
| H83 | C62 | C63 | H86 | 58.6° | 60.0° |
| H84 | C62 | C63 | H85 | 58.6° | 60.0° |
| H84 | C62 | C63 | H86 | 61.2° | 60.0° |
| C64 | N10 | H87 | C56 | 180.0° | 179.9° |
| N10 | C64 | C65 | C66 | 122.8° | 120.0° |
| N10 | C64 | C65 | H88 | 119.8° | 120.0° |
| N10 | C64 | C66 | H88 | 118.9° | 120.0° |
| N10 | C64 | C65 | O24 | 120.3° | 0.0° |
| N10 | C64 | C65 | O26 | 59.9° | 180.0° |
| N10 | C64 | C66 | C67 | 99.0° | 65.0° |
| N10 | C64 | C66 | H89 | 21.7° | 55.0° |
| N10 | C64 | C66 | H90 | 140.4° | 175.1° |
| H87 | N10 | C64 | C65 | 125.2° | 94.9° |
| H87 | N10 | C64 | C66 | 3.0° | 25.0° |
| H87 | N10 | C64 | H88 | 115.3° | 145.0° |
| C65 | C64 | C66 | H88 | 117.6° | 120.0° |
| C64 | C65 | O24 | O26 | 179.8° | 180.0° |
| C65 | C64 | C66 | C67 | 137.6° | 175.0° |
| C65 | C64 | C66 | H89 | 101.8° | 65.0° |
| C65 | C64 | C66 | H90 | 16.9° | 55.1° |
| C64 | C65 | O26 | H95 | 179.8° | 180.0° |
| C65 | C64 | N10 | C56 | 54.8° | 85.0° |
| C66 | C64 | C65 | O24 | 117.0° | 120.0° |
| C66 | C64 | C65 | O26 | 62.9° | 60.0° |
| C64 | C66 | C67 | H89 | 120.7° | 120.0° |
| C64 | C66 | C67 | H90 | 120.7° | 120.0° |
| C64 | C66 | H89 | H90 | 117.9° | 120.1° |
| C64 | C66 | C67 | C68 | 55.8° | 180.0° |
| C64 | C66 | C67 | H91 | 176.3° | 60.0° |
| C64 | C66 | C67 | H92 | 64.7° | 60.0° |
| C66 | C64 | N10 | C56 | 177.0° | 155.0° |
| H88 | C64 | C65 | O24 | 0.4° | 120.0° |
| H88 | C64 | C65 | O26 | 179.7° | 60.0° |
| H88 | C64 | C66 | C67 | 19.9° | 55.0° |
| H88 | C64 | C66 | H89 | 140.6° | 174.9° |
| H88 | C64 | C66 | H90 | 100.8° | 65.0° |
| H88 | C64 | N10 | C56 | 64.7° | 35.1° |
| O24 | C65 | O26 | H95 | 0.0° | 0.0° |
| C67 | C66 | H89 | H90 | 117.9° | 120.0° |
| C66 | C67 | C68 | H91 | 120.5° | 120.0° |
| C66 | C67 | C68 | H92 | 120.5° | 120.0° |
| C66 | C67 | H91 | H92 | 118.5° | 120.1° |
| C66 | C67 | C68 | O25 | 63.9° | 0.0° |
| C66 | C67 | C68 | N11 | 116.0° | 180.0° |
| H89 | C66 | C67 | C68 | 64.9° | 60.0° |
| H89 | C66 | C67 | H91 | 55.6° | 180.0° |
| H89 | C66 | C67 | H92 | 174.6° | 60.0° |
| H90 | C66 | C67 | C68 | 176.5° | 60.0° |
| H90 | C66 | C67 | H91 | 63.0° | 60.0° |
| H90 | C66 | C67 | H92 | 56.0° | 180.0° |
| C68 | C67 | H91 | H92 | 118.5° | 120.0° |
| C67 | C68 | O25 | N11 | 180.0° | 180.0° |
| C67 | C68 | N11 | H93 | 180.0° | 0.0° |
| C67 | C68 | N11 | H94 | 0.1° | 180.0° |
| H91 | C67 | C68 | O25 | 56.6° | 120.0° |
| H91 | C67 | C68 | N11 | 123.5° | 60.0° |
| H92 | C67 | C68 | O25 | 175.6° | 120.0° |
| H92 | C67 | C68 | N11 | 4.5° | 60.0° |
| O25 | C68 | N11 | H93 | 0.0° | 180.0° |
| O25 | C68 | N11 | H94 | 180.0° | 0.0° |
| C68 | N11 | H93 | H94 | 180.0° | 180.0° |
