PRD_000875
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | N4 | sing | 1.35Å | 1.32Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | C9 | sing | 1.46Å | 1.46Å | |
| N5 | H12 | sing | 0.98Å | 1.00Å | |
| C9 | C10 | sing | 1.50Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H13 | sing | 1.11Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | S1 | sing | 1.82Å | 1.82Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N6 | C12 | sing | 1.46Å | 1.46Å | |
| N6 | H16 | sing | 0.98Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| N7 | C18 | sing | 1.47Å | 1.47Å | |
| N7 | C22 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.54Å | 1.53Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| N8 | C23 | sing | 1.46Å | 1.46Å | |
| N8 | H34 | sing | 0.98Å | 1.00Å | |
| C23 | C24 | sing | 1.50Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C23 | H35 | sing | 1.10Å | 1.10Å | |
| C24 | O6 | doub | 1.21Å | 1.23Å | |
| C25 | O7 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| O7 | H37 | sing | 0.97Å | 0.95Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| N9 | C27 | sing | 1.46Å | 1.46Å | |
| N9 | H41 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.50Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | O8 | doub | 1.22Å | 1.23Å | |
| C29 | O9 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| O9 | H44 | sing | 0.97Å | 0.95Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| N10 | C31 | sing | 1.46Å | 1.46Å | |
| N10 | H48 | sing | 0.98Å | 1.00Å | |
| C31 | C32 | sing | 1.50Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| C32 | O10 | doub | 1.22Å | 1.23Å | |
| C33 | O11 | sing | 1.43Å | 1.42Å | |
| C33 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| O11 | H52 | sing | 0.97Å | 0.95Å | |
| N11 | C34 | sing | 1.46Å | 1.45Å | |
| N11 | H53 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.50Å | 1.52Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.23Å | |
| N12 | C36 | sing | 1.46Å | 1.47Å | |
| N12 | C40 | sing | 1.47Å | 1.47Å | |
| C36 | C37 | sing | 1.50Å | 1.52Å | |
| C36 | C38 | sing | 1.55Å | 1.53Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | O13 | doub | 1.21Å | 1.23Å | |
| C38 | C39 | sing | 1.54Å | 1.49Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.54Å | 1.50Å | |
| C39 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| C40 | H61 | sing | 1.09Å | 1.10Å | |
| C40 | H62 | sing | 1.09Å | 1.10Å | |
| N13 | C41 | sing | 1.46Å | 1.46Å | |
| N13 | H63 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.49Å | 1.53Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C42 | O14 | doub | 1.22Å | 1.23Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | C46 | sing | 1.53Å | 1.51Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C44 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| C45 | H69 | sing | 1.09Å | 1.10Å | |
| C45 | H70 | sing | 1.09Å | 1.10Å | |
| C46 | H71 | sing | 1.09Å | 1.10Å | |
| C46 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | H73 | sing | 1.09Å | 1.10Å | |
| N14 | C47 | sing | 1.46Å | 1.46Å | |
| N14 | H74 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C47 | C49 | sing | 1.53Å | 1.53Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| C48 | O15 | doub | 1.22Å | 1.23Å | |
| C49 | S2 | sing | 1.82Å | 1.82Å | |
| C49 | H76 | sing | 1.09Å | 1.10Å | |
| C49 | H77 | sing | 1.09Å | 1.10Å | |
| N15 | C50 | sing | 1.46Å | 1.46Å | |
| N15 | H78 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.52Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H79 | sing | 1.09Å | 1.10Å | |
| C51 | O16 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | H80 | sing | 1.09Å | 1.10Å | |
| C52 | H81 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C53 | C55 | sing | 1.53Å | 1.52Å | |
| C53 | H82 | sing | 1.09Å | 1.10Å | |
| C54 | H83 | sing | 1.09Å | 1.10Å | |
| C54 | H84 | sing | 1.09Å | 1.10Å | |
| C54 | H85 | sing | 1.09Å | 1.10Å | |
| C55 | H86 | sing | 1.09Å | 1.10Å | |
| C55 | H87 | sing | 1.09Å | 1.10Å | |
| C55 | H88 | sing | 1.09Å | 1.10Å | |
| N16 | C56 | sing | 1.47Å | 1.46Å | |
| N16 | H89 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.51Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.53Å | |
| C56 | H90 | sing | 1.08Å | 1.10Å | |
| C57 | O17 | doub | 1.23Å | 1.23Å | |
| C58 | C59 | sing | 1.53Å | 1.52Å | |
| C58 | H91 | sing | 1.09Å | 1.10Å | |
| C58 | H92 | sing | 1.09Å | 1.10Å | |
| C59 | C60 | sing | 1.53Å | 1.52Å | |
| C59 | H93 | sing | 1.09Å | 1.10Å | |
| C59 | H94 | sing | 1.09Å | 1.10Å | |
| C60 | N17 | sing | 1.46Å | 1.46Å | |
| C60 | H95 | sing | 1.09Å | 1.10Å | |
| C60 | H96 | sing | 1.09Å | 1.10Å | |
| N17 | C61 | sing | 1.37Å | 1.33Å | |
| N17 | H97 | sing | 0.97Å | 1.00Å | |
| C61 | N18 | sing | 1.33Å | 1.33Å | |
| C61 | N19 | doub | 1.33Å | 1.33Å | |
| N18 | H98 | sing | 0.97Å | 1.00Å | |
| N18 | H99 | sing | 0.97Å | 1.00Å | |
| N19 | H100 | sing | 0.97Å | 1.00Å | |
| N19 | H101 | sing | 0.97Å | 1.00Å | |
| N20 | C62 | sing | 1.46Å | 1.46Å | |
| N20 | H102 | sing | 0.99Å | 1.00Å | |
| C62 | C63 | sing | 1.50Å | 1.53Å | |
| C62 | C64 | sing | 1.53Å | 1.53Å | |
| C62 | H103 | sing | 1.11Å | 1.10Å | |
| C63 | O18 | doub | 1.22Å | 1.23Å | |
| C64 | C65 | sing | 1.51Å | 1.52Å | |
| C64 | H104 | sing | 1.09Å | 1.10Å | |
| C64 | H105 | sing | 1.09Å | 1.10Å | |
| C65 | O19 | doub | 1.21Å | 1.25Å | |
| C65 | O20 | sing | 1.34Å | 1.25Å | |
| O20 | H106 | sing | 0.97Å | 0.95Å | |
| N1 | C63 | sing | 1.35Å | 1.38Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N5 | sing | 1.34Å | 1.33Å | |
| C10 | N6 | sing | 1.34Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.10Å | |
| C13 | N7 | sing | 1.35Å | 1.34Å | |
| C19 | N8 | sing | 1.34Å | 1.33Å | |
| C24 | N9 | sing | 1.35Å | 1.33Å | |
| C28 | N10 | sing | 1.34Å | 1.33Å | |
| C32 | N11 | sing | 1.35Å | 1.33Å | |
| C35 | N12 | sing | 1.35Å | 1.34Å | |
| C37 | N13 | sing | 1.36Å | 1.33Å | |
| C42 | N14 | sing | 1.34Å | 1.33Å | |
| C48 | N15 | sing | 1.35Å | 1.33Å | |
| C51 | N16 | sing | 1.34Å | 1.33Å | |
| C57 | N20 | sing | 1.33Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.3° | 118.2° |
| N1 | C1 | C2 | 112.5° | 109.3° |
| N1 | C1 | H2 | 108.7° | 109.6° |
| N1 | C1 | H3 | 108.7° | 109.2° |
| C1 | N1 | C63 | 123.5° | 119.3° |
| H1 | N1 | C63 | 118.2° | 122.5° |
| C2 | C1 | H2 | 108.7° | 109.5° |
| C2 | C1 | H3 | 108.7° | 109.3° |
| C1 | C2 | O1 | 120.7° | 119.6° |
| C1 | C2 | N2 | 116.4° | 120.1° |
| H2 | C1 | H3 | 109.4° | 109.9° |
| O1 | C2 | N2 | 123.0° | 120.3° |
| C3 | N2 | H4 | 119.2° | 119.9° |
| N2 | C3 | C4 | 110.9° | 110.2° |
| N2 | C3 | C5 | 110.4° | 109.6° |
| N2 | C3 | H5 | 109.1° | 109.5° |
| C3 | N2 | C2 | 121.6° | 120.8° |
| H4 | N2 | C2 | 119.2° | 119.3° |
| C4 | C3 | C5 | 110.0° | 109.0° |
| C4 | C3 | H5 | 108.3° | 109.2° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C3 | C4 | N5 | 116.2° | 119.0° |
| C5 | C3 | H5 | 108.2° | 109.3° |
| C3 | C5 | C6 | 113.6° | 109.5° |
| C3 | C5 | H6 | 108.4° | 109.4° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| O2 | C4 | N5 | 123.0° | 121.0° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C5 | C6 | N3 | 123.1° | 126.0° |
| C5 | C6 | C7 | 130.8° | 126.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| N3 | C6 | C7 | 106.1° | 108.0° |
| C6 | N3 | C8 | 109.4° | 109.3° |
| C6 | N3 | H8 | 125.3° | 125.4° |
| C6 | C7 | N4 | 107.2° | 106.8° |
| C6 | C7 | H9 | 126.4° | 126.6° |
| C8 | N3 | H8 | 125.3° | 125.4° |
| N3 | C8 | N4 | 108.4° | 108.7° |
| N3 | C8 | H10 | 125.8° | 125.6° |
| N4 | C7 | H9 | 126.4° | 126.6° |
| C7 | N4 | C8 | 109.0° | 107.2° |
| C7 | N4 | H11 | 125.6° | 126.4° |
| N4 | C8 | H10 | 125.8° | 125.7° |
| C8 | N4 | H11 | 125.5° | 126.4° |
| C9 | N5 | H12 | 119.2° | 118.4° |
| N5 | C9 | C10 | 110.9° | 112.0° |
| N5 | C9 | C11 | 110.3° | 110.7° |
| N5 | C9 | H13 | 109.1° | 107.1° |
| C9 | N5 | C4 | 121.6° | 123.4° |
| H12 | N5 | C4 | 119.2° | 118.1° |
| C10 | C9 | C11 | 109.9° | 112.7° |
| C10 | C9 | H13 | 108.3° | 107.1° |
| C9 | C10 | O3 | 120.8° | 118.9° |
| C9 | C10 | N6 | 116.2° | 122.2° |
| C11 | C9 | H13 | 108.2° | 106.9° |
| C9 | C11 | S1 | 114.1° | 108.0° |
| C9 | C11 | H14 | 108.3° | 110.6° |
| C9 | C11 | H15 | 108.3° | 109.8° |
| O3 | C10 | N6 | 123.0° | 118.9° |
| S1 | C11 | H14 | 108.3° | 109.8° |
| S1 | C11 | H15 | 108.3° | 109.2° |
| C11 | S1 | S2 | 102.4° | 103.1° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| C12 | N6 | H16 | 119.2° | 117.9° |
| N6 | C12 | C13 | 111.1° | 112.6° |
| N6 | C12 | C14 | 111.5° | 107.3° |
| N6 | C12 | H17 | 109.0° | 109.3° |
| C12 | N6 | C10 | 121.6° | 123.5° |
| H16 | N6 | C10 | 119.2° | 118.6° |
| C13 | C12 | C14 | 109.1° | 109.0° |
| C13 | C12 | H17 | 108.1° | 109.7° |
| C12 | C13 | O4 | 121.6° | 120.5° |
| C12 | C13 | N7 | 116.2° | 119.5° |
| C14 | C12 | H17 | 107.9° | 108.9° |
| C12 | C14 | C15 | 110.3° | 109.5° |
| C12 | C14 | C16 | 110.4° | 109.5° |
| C12 | C14 | H18 | 108.4° | 109.4° |
| O4 | C13 | N7 | 122.2° | 120.0° |
| C15 | C14 | C16 | 110.6° | 109.5° |
| C15 | C14 | H18 | 108.5° | 109.5° |
| C14 | C15 | C17 | 113.6° | 109.5° |
| C14 | C15 | H19 | 108.4° | 109.4° |
| C14 | C15 | H20 | 108.4° | 109.5° |
| C16 | C14 | H18 | 108.6° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| C14 | C16 | H22 | 109.5° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.5° |
| C17 | C15 | H19 | 108.4° | 109.5° |
| C17 | C15 | H20 | 108.4° | 109.5° |
| C15 | C17 | H24 | 109.5° | 109.5° |
| C15 | C17 | H25 | 109.5° | 109.5° |
| C15 | C17 | H26 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.4° | 109.4° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H24 | C17 | H26 | 109.4° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| C18 | N7 | C22 | 112.2° | 108.9° |
| N7 | C18 | C19 | 112.4° | 111.1° |
| N7 | C18 | C20 | 103.5° | 107.5° |
| N7 | C18 | H27 | 110.7° | 110.6° |
| C18 | N7 | C13 | 122.7° | 126.1° |
| N7 | C22 | C21 | 103.4° | 108.1° |
| N7 | C22 | H32 | 111.0° | 110.2° |
| N7 | C22 | H33 | 111.0° | 109.7° |
| C22 | N7 | C13 | 125.1° | 125.0° |
| C19 | C18 | C20 | 110.4° | 109.0° |
| C19 | C18 | H27 | 109.9° | 109.7° |
| C18 | C19 | O5 | 120.8° | 119.7° |
| C18 | C19 | N8 | 116.3° | 118.9° |
| C20 | C18 | H27 | 109.8° | 109.0° |
| C18 | C20 | C21 | 104.7° | 104.8° |
| C18 | C20 | H28 | 110.7° | 110.5° |
| C18 | C20 | H29 | 110.7° | 110.1° |
| O5 | C19 | N8 | 122.9° | 121.4° |
| C21 | C20 | H28 | 110.6° | 110.3° |
| C21 | C20 | H29 | 110.7° | 110.3° |
| C20 | C21 | C22 | 106.0° | 106.5° |
| C20 | C21 | H30 | 110.3° | 110.3° |
| C20 | C21 | H31 | 110.3° | 110.2° |
| H28 | C20 | H29 | 109.4° | 110.7° |
| C22 | C21 | H30 | 110.3° | 109.7° |
| C22 | C21 | H31 | 110.4° | 110.2° |
| C21 | C22 | H32 | 111.0° | 110.0° |
| C21 | C22 | H33 | 111.0° | 109.2° |
| H30 | C21 | H31 | 109.5° | 109.9° |
| H32 | C22 | H33 | 109.5° | 109.6° |
| C23 | N8 | H34 | 119.2° | 117.7° |
| N8 | C23 | C24 | 111.1° | 112.1° |
| N8 | C23 | C25 | 111.4° | 110.5° |
| N8 | C23 | H35 | 109.0° | 108.3° |
| C23 | N8 | C19 | 121.7° | 124.5° |
| H34 | N8 | C19 | 119.1° | 117.8° |
| C24 | C23 | C25 | 109.0° | 109.6° |
| C24 | C23 | H35 | 108.2° | 107.8° |
| C23 | C24 | O6 | 120.9° | 121.1° |
| C23 | C24 | N9 | 116.2° | 119.3° |
| C25 | C23 | H35 | 108.0° | 108.5° |
| C23 | C25 | O7 | 110.0° | 109.5° |
| C23 | C25 | C26 | 110.8° | 109.4° |
| C23 | C25 | H36 | 108.2° | 109.4° |
| O6 | C24 | N9 | 122.9° | 119.6° |
| O7 | C25 | C26 | 109.6° | 109.5° |
| O7 | C25 | H36 | 109.7° | 109.5° |
| C25 | O7 | H37 | 109.5° | 113.9° |
| C26 | C25 | H36 | 108.5° | 109.5° |
| C25 | C26 | H38 | 109.5° | 109.5° |
| C25 | C26 | H39 | 109.5° | 109.5° |
| C25 | C26 | H40 | 109.5° | 109.6° |
| H38 | C26 | H39 | 109.5° | 109.4° |
| H38 | C26 | H40 | 109.5° | 109.5° |
| H39 | C26 | H40 | 109.4° | 109.4° |
| C27 | N9 | H41 | 119.2° | 119.8° |
| N9 | C27 | C28 | 111.2° | 112.0° |
| N9 | C27 | C29 | 111.3° | 108.8° |
| N9 | C27 | H42 | 109.0° | 108.9° |
| C27 | N9 | C24 | 121.6° | 120.4° |
| H41 | N9 | C24 | 119.2° | 119.8° |
| C28 | C27 | C29 | 109.0° | 109.4° |
| C28 | C27 | H42 | 108.2° | 109.1° |
| C27 | C28 | O8 | 120.8° | 119.1° |
| C27 | C28 | N10 | 116.2° | 120.7° |
| C29 | C27 | H42 | 108.0° | 108.5° |
| C27 | C29 | O9 | 110.0° | 109.5° |
| C27 | C29 | C30 | 110.9° | 109.5° |
| C27 | C29 | H43 | 108.2° | 109.5° |
| O8 | C28 | N10 | 123.0° | 120.2° |
| O9 | C29 | C30 | 109.7° | 109.5° |
| O9 | C29 | H43 | 109.6° | 109.4° |
| C29 | O9 | H44 | 109.5° | 114.0° |
| C30 | C29 | H43 | 108.4° | 109.5° |
| C29 | C30 | H45 | 109.5° | 109.5° |
| C29 | C30 | H46 | 109.5° | 109.5° |
| C29 | C30 | H47 | 109.5° | 109.4° |
| H45 | C30 | H46 | 109.5° | 109.5° |
| H45 | C30 | H47 | 109.5° | 109.5° |
| H46 | C30 | H47 | 109.5° | 109.5° |
| C31 | N10 | H48 | 119.2° | 119.5° |
| N10 | C31 | C32 | 110.9° | 109.2° |
| N10 | C31 | C33 | 110.3° | 109.8° |
| N10 | C31 | H49 | 109.1° | 109.1° |
| C31 | N10 | C28 | 121.6° | 121.8° |
| H48 | N10 | C28 | 119.2° | 118.7° |
| C32 | C31 | C33 | 109.9° | 110.4° |
| C32 | C31 | H49 | 108.3° | 109.1° |
| C31 | C32 | O10 | 121.0° | 119.6° |
| C31 | C32 | N11 | 116.1° | 121.6° |
| C33 | C31 | H49 | 108.2° | 109.2° |
| C31 | C33 | O11 | 111.1° | 109.4° |
| C31 | C33 | H50 | 109.0° | 109.5° |
| C31 | C33 | H51 | 109.1° | 109.5° |
| O10 | C32 | N11 | 122.9° | 118.8° |
| O11 | C33 | H50 | 109.1° | 109.5° |
| O11 | C33 | H51 | 109.0° | 109.4° |
| C33 | O11 | H52 | 109.5° | 114.0° |
| H50 | C33 | H51 | 109.4° | 109.5° |
| C34 | N11 | H53 | 119.6° | 118.2° |
| N11 | C34 | C35 | 112.5° | 111.7° |
| N11 | C34 | H54 | 108.7° | 108.8° |
| N11 | C34 | H55 | 108.7° | 109.4° |
| C34 | N11 | C32 | 120.7° | 119.7° |
| H53 | N11 | C32 | 119.6° | 122.1° |
| C35 | C34 | H54 | 108.7° | 108.6° |
| C35 | C34 | H55 | 108.7° | 109.7° |
| C34 | C35 | O12 | 121.5° | 119.6° |
| C34 | C35 | N12 | 116.3° | 121.2° |
| H54 | C34 | H55 | 109.5° | 108.6° |
| O12 | C35 | N12 | 122.2° | 119.2° |
| C36 | N12 | C40 | 112.2° | 108.2° |
| N12 | C36 | C37 | 112.3° | 111.4° |
| N12 | C36 | C38 | 103.3° | 106.4° |
| N12 | C36 | H56 | 110.8° | 110.1° |
| C36 | N12 | C35 | 122.7° | 126.3° |
| N12 | C40 | C39 | 103.4° | 107.5° |
| N12 | C40 | H61 | 111.0° | 110.0° |
| N12 | C40 | H62 | 111.0° | 110.2° |
| C40 | N12 | C35 | 125.1° | 125.5° |
| C37 | C36 | C38 | 110.4° | 109.0° |
| C37 | C36 | H56 | 109.9° | 110.7° |
| C36 | C37 | O13 | 120.8° | 119.3° |
| C36 | C37 | N13 | 116.2° | 121.0° |
| C38 | C36 | H56 | 109.9° | 109.1° |
| C36 | C38 | C39 | 104.8° | 104.7° |
| C36 | C38 | H57 | 110.6° | 109.8° |
| C36 | C38 | H58 | 110.6° | 110.2° |
| O13 | C37 | N13 | 123.0° | 119.7° |
| C39 | C38 | H57 | 110.6° | 110.4° |
| C39 | C38 | H58 | 110.6° | 110.6° |
| C38 | C39 | C40 | 106.0° | 106.1° |
| C38 | C39 | H59 | 110.3° | 110.0° |
| C38 | C39 | H60 | 110.4° | 110.0° |
| H57 | C38 | H58 | 109.5° | 110.9° |
| C40 | C39 | H59 | 110.3° | 110.1° |
| C40 | C39 | H60 | 110.3° | 110.2° |
| C39 | C40 | H61 | 111.0° | 109.4° |
| C39 | C40 | H62 | 111.0° | 109.8° |
| H59 | C39 | H60 | 109.5° | 110.3° |
| H61 | C40 | H62 | 109.4° | 109.9° |
| C41 | N13 | H63 | 119.2° | 121.7° |
| N13 | C41 | C42 | 111.1° | 113.3° |
| N13 | C41 | C43 | 111.5° | 109.5° |
| N13 | C41 | H64 | 109.0° | 108.4° |
| C41 | N13 | C37 | 121.6° | 117.6° |
| H63 | N13 | C37 | 119.2° | 120.8° |
| C42 | C41 | C43 | 109.0° | 108.7° |
| C42 | C41 | H64 | 108.2° | 108.2° |
| C41 | C42 | O14 | 120.9° | 118.5° |
| C41 | C42 | N14 | 116.1° | 123.3° |
| C43 | C41 | H64 | 108.0° | 108.7° |
| C41 | C43 | C44 | 110.3° | 109.5° |
| C41 | C43 | C45 | 110.4° | 109.5° |
| C41 | C43 | H65 | 108.4° | 109.5° |
| O14 | C42 | N14 | 123.0° | 118.1° |
| C44 | C43 | C45 | 110.6° | 109.5° |
| C44 | C43 | H65 | 108.5° | 109.5° |
| C43 | C44 | C46 | 113.6° | 109.5° |
| C43 | C44 | H66 | 108.4° | 109.5° |
| C43 | C44 | H67 | 108.5° | 109.5° |
| C45 | C43 | H65 | 108.6° | 109.4° |
| C43 | C45 | H68 | 109.5° | 109.5° |
| C43 | C45 | H69 | 109.5° | 109.5° |
| C43 | C45 | H70 | 109.5° | 109.5° |
| C46 | C44 | H66 | 108.5° | 109.5° |
| C46 | C44 | H67 | 108.5° | 109.5° |
| C44 | C46 | H71 | 109.5° | 109.5° |
| C44 | C46 | H72 | 109.5° | 109.5° |
| C44 | C46 | H73 | 109.5° | 109.5° |
| H66 | C44 | H67 | 109.4° | 109.4° |
| H68 | C45 | H69 | 109.4° | 109.5° |
| H68 | C45 | H70 | 109.4° | 109.4° |
| H69 | C45 | H70 | 109.5° | 109.4° |
| H71 | C46 | H72 | 109.5° | 109.5° |
| H71 | C46 | H73 | 109.5° | 109.5° |
| H72 | C46 | H73 | 109.5° | 109.4° |
| C47 | N14 | H74 | 119.2° | 118.3° |
| N14 | C47 | C48 | 110.9° | 111.7° |
| N14 | C47 | C49 | 110.3° | 109.2° |
| N14 | C47 | H75 | 109.1° | 109.4° |
| C47 | N14 | C42 | 121.6° | 122.5° |
| H74 | N14 | C42 | 119.2° | 119.2° |
| C48 | C47 | C49 | 109.9° | 108.9° |
| C48 | C47 | H75 | 108.3° | 108.8° |
| C47 | C48 | O15 | 120.8° | 120.3° |
| C47 | C48 | N15 | 116.2° | 118.9° |
| C49 | C47 | H75 | 108.2° | 108.9° |
| C47 | C49 | S2 | 114.1° | 109.7° |
| C47 | C49 | H76 | 108.3° | 109.6° |
| C47 | C49 | H77 | 108.3° | 109.7° |
| O15 | C48 | N15 | 123.0° | 120.8° |
| S2 | C49 | H76 | 108.3° | 109.2° |
| S2 | C49 | H77 | 108.3° | 109.0° |
| C49 | S2 | S1 | 104.4° | 103.0° |
| H76 | C49 | H77 | 109.5° | 109.6° |
| C50 | N15 | H78 | 119.2° | 118.5° |
| N15 | C50 | C51 | 110.9° | 107.8° |
| N15 | C50 | C52 | 110.2° | 109.8° |
| N15 | C50 | H79 | 109.2° | 110.0° |
| C50 | N15 | C48 | 121.6° | 121.7° |
| H78 | N15 | C48 | 119.2° | 119.7° |
| C51 | C50 | C52 | 109.9° | 109.1° |
| C51 | C50 | H79 | 108.3° | 110.0° |
| C50 | C51 | O16 | 120.8° | 119.1° |
| C50 | C51 | N16 | 116.2° | 121.1° |
| C52 | C50 | H79 | 108.2° | 110.1° |
| C50 | C52 | C53 | 116.0° | 109.4° |
| C50 | C52 | H80 | 107.8° | 109.5° |
| C50 | C52 | H81 | 107.8° | 109.5° |
| O16 | C51 | N16 | 123.0° | 119.9° |
| C53 | C52 | H80 | 107.8° | 109.5° |
| C53 | C52 | H81 | 107.8° | 109.5° |
| C52 | C53 | C54 | 110.6° | 109.5° |
| C52 | C53 | C55 | 110.5° | 109.4° |
| C52 | C53 | H82 | 108.3° | 109.5° |
| H80 | C52 | H81 | 109.4° | 109.5° |
| C54 | C53 | C55 | 110.6° | 109.5° |
| C54 | C53 | H82 | 108.4° | 109.5° |
| C53 | C54 | H83 | 109.5° | 109.5° |
| C53 | C54 | H84 | 109.5° | 109.5° |
| C53 | C54 | H85 | 109.5° | 109.5° |
| C55 | C53 | H82 | 108.4° | 109.5° |
| C53 | C55 | H86 | 109.5° | 109.5° |
| C53 | C55 | H87 | 109.5° | 109.4° |
| C53 | C55 | H88 | 109.5° | 109.5° |
| H83 | C54 | H84 | 109.5° | 109.5° |
| H83 | C54 | H85 | 109.5° | 109.5° |
| H84 | C54 | H85 | 109.5° | 109.4° |
| H86 | C55 | H87 | 109.4° | 109.4° |
| H86 | C55 | H88 | 109.5° | 109.5° |
| H87 | C55 | H88 | 109.4° | 109.4° |
| C56 | N16 | H89 | 119.2° | 119.0° |
| N16 | C56 | C57 | 110.9° | 109.1° |
| N16 | C56 | C58 | 110.4° | 108.6° |
| N16 | C56 | H90 | 109.2° | 109.4° |
| C56 | N16 | C51 | 121.6° | 121.5° |
| H89 | N16 | C51 | 119.2° | 119.4° |
| C57 | C56 | C58 | 109.8° | 109.1° |
| C57 | C56 | H90 | 108.3° | 110.8° |
| C56 | C57 | O17 | 120.9° | 117.8° |
| C56 | C57 | N20 | 116.2° | 124.3° |
| C58 | C56 | H90 | 108.3° | 109.8° |
| C56 | C58 | C59 | 113.6° | 109.5° |
| C56 | C58 | H91 | 108.4° | 109.5° |
| C56 | C58 | H92 | 108.4° | 109.5° |
| O17 | C57 | N20 | 123.0° | 117.9° |
| C59 | C58 | H91 | 108.4° | 109.4° |
| C59 | C58 | H92 | 108.4° | 109.5° |
| C58 | C59 | C60 | 111.5° | 109.5° |
| C58 | C59 | H93 | 108.9° | 109.5° |
| C58 | C59 | H94 | 109.0° | 109.5° |
| H91 | C58 | H92 | 109.5° | 109.4° |
| C60 | C59 | H93 | 109.0° | 109.5° |
| C60 | C59 | H94 | 109.0° | 109.5° |
| C59 | C60 | N17 | 112.1° | 109.5° |
| C59 | C60 | H95 | 108.8° | 109.4° |
| C59 | C60 | H96 | 108.8° | 109.4° |
| H93 | C59 | H94 | 109.5° | 109.5° |
| N17 | C60 | H95 | 108.8° | 109.5° |
| N17 | C60 | H96 | 108.8° | 109.5° |
| C60 | N17 | C61 | 123.6° | 120.0° |
| C60 | N17 | H97 | 118.2° | 120.0° |
| H95 | C60 | H96 | 109.5° | 109.5° |
| C61 | N17 | H97 | 118.2° | 120.0° |
| N17 | C61 | N18 | 120.2° | 120.0° |
| N17 | C61 | N19 | 120.1° | 120.0° |
| N18 | C61 | N19 | 119.8° | 120.0° |
| C61 | N18 | H98 | 120.0° | 120.0° |
| C61 | N18 | H99 | 120.0° | 120.0° |
| C61 | N19 | H100 | 120.0° | 120.0° |
| C61 | N19 | H101 | 120.0° | 120.0° |
| H98 | N18 | H99 | 120.0° | 120.0° |
| H100 | N19 | H101 | 120.0° | 120.0° |
| C62 | N20 | H102 | 119.2° | 117.4° |
| N20 | C62 | C63 | 110.8° | 112.1° |
| N20 | C62 | C64 | 110.3° | 110.4° |
| N20 | C62 | H103 | 109.2° | 107.1° |
| C62 | N20 | C57 | 121.6° | 125.9° |
| H102 | N20 | C57 | 119.2° | 116.7° |
| C63 | C62 | C64 | 109.9° | 112.3° |
| C63 | C62 | H103 | 108.3° | 107.4° |
| C62 | C63 | O18 | 120.8° | 118.8° |
| C62 | C63 | N1 | 119.5° | 123.4° |
| C64 | C62 | H103 | 108.2° | 107.3° |
| C62 | C64 | C65 | 112.4° | 109.5° |
| C62 | C64 | H104 | 108.7° | 109.4° |
| C62 | C64 | H105 | 108.7° | 109.5° |
| O18 | C63 | N1 | 117.9° | 117.8° |
| C65 | C64 | H104 | 108.7° | 109.4° |
| C65 | C64 | H105 | 108.7° | 109.4° |
| C64 | C65 | O19 | 118.3° | 119.9° |
| C64 | C65 | O20 | 118.4° | 120.0° |
| H104 | C64 | H105 | 109.5° | 109.5° |
| O19 | C65 | O20 | 123.3° | 120.0° |
| C65 | O20 | H106 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C63 | 180.0° | 179.2° |
| N1 | C1 | C2 | H2 | 120.5° | 120.1° |
| N1 | C1 | C2 | H3 | 120.5° | 119.5° |
| N1 | C1 | H2 | H3 | 118.7° | 120.0° |
| N1 | C1 | C2 | O1 | 77.5° | 68.6° |
| C1 | N1 | C63 | C62 | 157.7° | 175.7° |
| C1 | N1 | C63 | O18 | 37.5° | 3.6° |
| N1 | C1 | C2 | N2 | 102.6° | 111.7° |
| H1 | N1 | C1 | C2 | 19.3° | 8.6° |
| H1 | N1 | C1 | H2 | 101.2° | 128.6° |
| H1 | N1 | C1 | H3 | 139.7° | 111.0° |
| H1 | N1 | C63 | C62 | 22.3° | 5.1° |
| H1 | N1 | C63 | O18 | 142.5° | 175.6° |
| C2 | C1 | H2 | H3 | 118.6° | 120.1° |
| C1 | C2 | O1 | N2 | 179.9° | 179.7° |
| C1 | C2 | N2 | C3 | 179.9° | 179.7° |
| C1 | C2 | N2 | H4 | 0.1° | 0.7° |
| C2 | C1 | N1 | C63 | 160.7° | 170.7° |
| H2 | C1 | C2 | O1 | 43.0° | 171.3° |
| H2 | C1 | N1 | C63 | 78.8° | 50.7° |
| H2 | C1 | C2 | N2 | 136.9° | 8.4° |
| H3 | C1 | C2 | O1 | 162.0° | 50.8° |
| H3 | C1 | N1 | C63 | 40.3° | 69.7° |
| H3 | C1 | C2 | N2 | 17.8° | 128.9° |
| O1 | C2 | N2 | C3 | 0.0° | 0.0° |
| O1 | C2 | N2 | H4 | 179.9° | 179.6° |
| C3 | N2 | H4 | C2 | 180.0° | 179.6° |
| N2 | C3 | C4 | C5 | 122.3° | 120.3° |
| N2 | C3 | C4 | H5 | 119.7° | 120.4° |
| N2 | C3 | C5 | H5 | 119.3° | 120.0° |
| N2 | C3 | C4 | O2 | 11.9° | 13.8° |
| N2 | C3 | C5 | C6 | 129.0° | 65.0° |
| N2 | C3 | C5 | H6 | 8.4° | 55.0° |
| N2 | C3 | C5 | H7 | 110.4° | 175.0° |
| N2 | C3 | C4 | N5 | 168.1° | 165.8° |
| H4 | N2 | C3 | C4 | 9.8° | 18.6° |
| H4 | N2 | C3 | C5 | 112.3° | 101.4° |
| H4 | N2 | C3 | H5 | 129.0° | 138.8° |
| C4 | C3 | C5 | H5 | 118.0° | 119.3° |
| C3 | C4 | O2 | N5 | 180.0° | 179.7° |
| C4 | C3 | C5 | C6 | 108.4° | 174.3° |
| C4 | C3 | C5 | H6 | 131.1° | 65.7° |
| C4 | C3 | C5 | H7 | 12.2° | 54.2° |
| C3 | C4 | N5 | C9 | 180.0° | 167.5° |
| C3 | C4 | N5 | H12 | 0.1° | 12.4° |
| C4 | C3 | N2 | C2 | 170.2° | 161.8° |
| C5 | C3 | C4 | O2 | 134.2° | 106.5° |
| C3 | C5 | C6 | H6 | 120.6° | 119.9° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.1° | 120.0° |
| C3 | C5 | C6 | N3 | 146.9° | 95.0° |
| C3 | C5 | C6 | C7 | 33.2° | 85.4° |
| C5 | C3 | N2 | C2 | 67.7° | 78.2° |
| C5 | C3 | C4 | N5 | 45.8° | 73.8° |
| H5 | C3 | C4 | O2 | 107.8° | 134.2° |
| H5 | C3 | C5 | C6 | 9.7° | 55.0° |
| H5 | C3 | C5 | H6 | 110.9° | 175.0° |
| H5 | C3 | C5 | H7 | 130.3° | 65.0° |
| H5 | C3 | N2 | C2 | 51.1° | 41.6° |
| H5 | C3 | C4 | N5 | 72.2° | 45.5° |
| O2 | C4 | N5 | C9 | 0.1° | 12.8° |
| O2 | C4 | N5 | H12 | 179.9° | 167.2° |
| C6 | C5 | H6 | H7 | 118.1° | 120.1° |
| C5 | C6 | N3 | C7 | 180.0° | 179.7° |
| C5 | C6 | N3 | C8 | 180.0° | 179.9° |
| C5 | C6 | N3 | H8 | 0.0° | 0.0° |
| C5 | C6 | C7 | N4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 0.0° | 0.0° |
| H6 | C5 | C6 | N3 | 26.3° | 25.0° |
| H6 | C5 | C6 | C7 | 153.8° | 154.7° |
| H7 | C5 | C6 | N3 | 92.5° | 145.0° |
| H7 | C5 | C6 | C7 | 87.4° | 34.7° |
| C6 | N3 | C8 | H8 | 180.0° | 180.0° |
| N3 | C6 | C7 | N4 | 0.0° | 0.2° |
| N3 | C6 | C7 | H9 | 180.0° | 179.8° |
| C6 | N3 | C8 | N4 | 0.0° | 0.1° |
| C6 | N3 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | N3 | C8 | 0.0° | 0.2° |
| C7 | C6 | N3 | H8 | 180.0° | 179.7° |
| C6 | C7 | N4 | H9 | 180.0° | 180.0° |
| C6 | C7 | N4 | C8 | 0.0° | 0.2° |
| C6 | C7 | N4 | H11 | 180.0° | 180.0° |
| N3 | C8 | N4 | C7 | 0.0° | 0.1° |
| N3 | C8 | N4 | H10 | 180.0° | 179.9° |
| N3 | C8 | N4 | H11 | 180.0° | 179.8° |
| H8 | N3 | C8 | N4 | 180.0° | 179.9° |
| H8 | N3 | C8 | H10 | 0.0° | 0.1° |
| C7 | N4 | C8 | H11 | 180.0° | 179.8° |
| C7 | N4 | C8 | H10 | 180.0° | 179.9° |
| H9 | C7 | N4 | C8 | 180.0° | 179.8° |
| H9 | C7 | N4 | H11 | 0.0° | 0.0° |
| H10 | C8 | N4 | H11 | 0.0° | 0.1° |
| C9 | N5 | H12 | C4 | 180.0° | 180.0° |
| N5 | C9 | C10 | C11 | 122.3° | 125.5° |
| N5 | C9 | C10 | H13 | 119.7° | 117.1° |
| N5 | C9 | C11 | H13 | 119.3° | 116.3° |
| N5 | C9 | C10 | O3 | 70.6° | 21.8° |
| N5 | C9 | C11 | S1 | 47.3° | 67.4° |
| N5 | C9 | C11 | H14 | 73.4° | 52.8° |
| N5 | C9 | C11 | H15 | 167.9° | 173.7° |
| N5 | C9 | C10 | N6 | 109.4° | 158.3° |
| H12 | N5 | C9 | C10 | 78.0° | 99.3° |
| H12 | N5 | C9 | C11 | 44.1° | 134.1° |
| H12 | N5 | C9 | H13 | 162.8° | 17.8° |
| C10 | C9 | C11 | H13 | 118.1° | 117.5° |
| C9 | C10 | O3 | N6 | 179.9° | 179.9° |
| C10 | C9 | C11 | S1 | 169.9° | 166.4° |
| C10 | C9 | C11 | H14 | 49.2° | 73.4° |
| C10 | C9 | C11 | H15 | 69.4° | 47.4° |
| C9 | C10 | N6 | C12 | 180.0° | 154.2° |
| C9 | C10 | N6 | H16 | 0.0° | 26.5° |
| C10 | C9 | N5 | C4 | 102.0° | 80.7° |
| C11 | C9 | C10 | O3 | 51.6° | 147.4° |
| C9 | C11 | S1 | H14 | 120.7° | 120.6° |
| C9 | C11 | S1 | H15 | 120.7° | 119.3° |
| C9 | C11 | H14 | H15 | 117.9° | 121.1° |
| C11 | C9 | N5 | C4 | 136.0° | 45.9° |
| C11 | C9 | C10 | N6 | 128.3° | 32.8° |
| C9 | C11 | S1 | S2 | 118.8° | 171.7° |
| H13 | C9 | C10 | O3 | 169.7° | 95.3° |
| H13 | C9 | C11 | S1 | 72.0° | 48.9° |
| H13 | C9 | C11 | H14 | 167.2° | 169.1° |
| H13 | C9 | C11 | H15 | 48.6° | 70.0° |
| H13 | C9 | N5 | C4 | 17.2° | 162.1° |
| H13 | C9 | C10 | N6 | 10.3° | 84.6° |
| O3 | C10 | N6 | C12 | 0.0° | 25.7° |
| O3 | C10 | N6 | H16 | 180.0° | 153.6° |
| S1 | C11 | H14 | H15 | 117.9° | 119.8° |
| C11 | S1 | S2 | C49 | 100.8° | 83.3° |
| H14 | C11 | S1 | S2 | 120.6° | 67.6° |
| H15 | C11 | S1 | S2 | 1.9° | 52.4° |
| C12 | N6 | H16 | C10 | 180.0° | 179.3° |
| N6 | C12 | C13 | C14 | 123.3° | 119.0° |
| N6 | C12 | C13 | H17 | 119.6° | 121.9° |
| N6 | C12 | C14 | H17 | 119.7° | 118.2° |
| N6 | C12 | C13 | O4 | 20.3° | 9.4° |
| N6 | C12 | C14 | C15 | 34.0° | 54.7° |
| N6 | C12 | C14 | C16 | 88.6° | 65.3° |
| N6 | C12 | C14 | H18 | 152.6° | 174.7° |
| N6 | C12 | C13 | N7 | 159.9° | 170.2° |
| H16 | N6 | C12 | C13 | 53.0° | 53.3° |
| H16 | N6 | C12 | C14 | 68.9° | 66.6° |
| H16 | N6 | C12 | H17 | 172.1° | 175.4° |
| C13 | C12 | C14 | H17 | 117.3° | 119.6° |
| C12 | C13 | O4 | N7 | 179.8° | 179.6° |
| C13 | C12 | C14 | C15 | 89.1° | 67.5° |
| C13 | C12 | C14 | C16 | 148.4° | 172.5° |
| C13 | C12 | C14 | H18 | 29.6° | 52.5° |
| C12 | C13 | N7 | C18 | 179.8° | 172.7° |
| C12 | C13 | N7 | C22 | 0.2° | 8.0° |
| C13 | C12 | N6 | C10 | 127.0° | 126.0° |
| C14 | C12 | C13 | O4 | 103.0° | 109.5° |
| C12 | C14 | C15 | C16 | 122.4° | 120.0° |
| C12 | C14 | C15 | H18 | 118.6° | 120.0° |
| C12 | C14 | C16 | H18 | 118.7° | 120.0° |
| C12 | C14 | C15 | C17 | 148.6° | 175.0° |
| C12 | C14 | C15 | H19 | 90.8° | 65.1° |
| C12 | C14 | C15 | H20 | 28.0° | 54.9° |
| C12 | C14 | C16 | H21 | 180.0° | 65.8° |
| C12 | C14 | C16 | H22 | 60.0° | 174.2° |
| C12 | C14 | C16 | H23 | 60.0° | 54.3° |
| C14 | C12 | N6 | C10 | 111.1° | 114.1° |
| C14 | C12 | C13 | N7 | 76.8° | 70.8° |
| H17 | C12 | C13 | O4 | 139.9° | 131.4° |
| H17 | C12 | C14 | C15 | 153.6° | 172.9° |
| H17 | C12 | C14 | C16 | 31.1° | 52.9° |
| H17 | C12 | C14 | H18 | 87.7° | 67.1° |
| H17 | C12 | N6 | C10 | 7.9° | 3.9° |
| H17 | C12 | C13 | N7 | 40.3° | 48.3° |
| O4 | C13 | N7 | C18 | 0.0° | 6.9° |
| O4 | C13 | N7 | C22 | 180.0° | 172.3° |
| C15 | C14 | C16 | H18 | 118.9° | 120.0° |
| C14 | C15 | C17 | H19 | 120.6° | 119.9° |
| C14 | C15 | C17 | H20 | 120.6° | 120.1° |
| C14 | C15 | H19 | H20 | 118.1° | 120.0° |
| C15 | C14 | C16 | H21 | 57.6° | 54.3° |
| C15 | C14 | C16 | H22 | 177.6° | 65.7° |
| C15 | C14 | C16 | H23 | 62.4° | 174.3° |
| C14 | C15 | C17 | H24 | 180.0° | 180.0° |
| C14 | C15 | C17 | H25 | 60.0° | 60.1° |
| C14 | C15 | C17 | H26 | 60.0° | 60.0° |
| C16 | C14 | C15 | C17 | 88.9° | 65.0° |
| C16 | C14 | C15 | H19 | 31.6° | 55.0° |
| C16 | C14 | C15 | H20 | 150.5° | 175.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H23 | 120.0° | 120.0° |
| C14 | C16 | H22 | H23 | 120.0° | 120.0° |
| H18 | C14 | C15 | C17 | 30.0° | 55.0° |
| H18 | C14 | C15 | H19 | 150.6° | 175.0° |
| H18 | C14 | C15 | H20 | 90.6° | 65.1° |
| H18 | C14 | C16 | H21 | 61.3° | 174.3° |
| H18 | C14 | C16 | H22 | 58.7° | 54.3° |
| H18 | C14 | C16 | H23 | 178.7° | 65.7° |
| C17 | C15 | H19 | H20 | 118.1° | 120.0° |
| C15 | C17 | H24 | H25 | 120.0° | 120.0° |
| C15 | C17 | H24 | H26 | 120.0° | 120.1° |
| C15 | C17 | H25 | H26 | 120.0° | 120.0° |
| H19 | C15 | C17 | H24 | 59.4° | 60.0° |
| H19 | C15 | C17 | H25 | 179.4° | 180.0° |
| H19 | C15 | C17 | H26 | 60.6° | 60.0° |
| H20 | C15 | C17 | H24 | 59.4° | 59.9° |
| H20 | C15 | C17 | H25 | 60.6° | 60.0° |
| H20 | C15 | C17 | H26 | 179.4° | 179.9° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
| H24 | C17 | H25 | H26 | 120.0° | 120.0° |
| C18 | N7 | C22 | C13 | 180.0° | 179.4° |
| N7 | C18 | C19 | C20 | 115.0° | 118.2° |
| N7 | C18 | C19 | H27 | 123.8° | 122.5° |
| N7 | C18 | C20 | H27 | 118.2° | 119.9° |
| N7 | C18 | C19 | O5 | 27.9° | 0.2° |
| N7 | C18 | C20 | C21 | 25.4° | 20.0° |
| N7 | C18 | C20 | H28 | 144.6° | 138.8° |
| N7 | C18 | C20 | H29 | 93.9° | 98.6° |
| C18 | N7 | C22 | C21 | 10.9° | 11.7° |
| C18 | N7 | C22 | H32 | 108.1° | 131.9° |
| C18 | N7 | C22 | H33 | 130.0° | 107.3° |
| N7 | C18 | C19 | N8 | 152.1° | 179.8° |
| C22 | N7 | C18 | C19 | 110.3° | 99.2° |
| C22 | N7 | C18 | C20 | 8.9° | 19.9° |
| C22 | N7 | C18 | H27 | 126.4° | 138.9° |
| N7 | C22 | C21 | C20 | 27.0° | 1.2° |
| N7 | C22 | C21 | H32 | 119.0° | 120.4° |
| N7 | C22 | C21 | H33 | 119.0° | 119.3° |
| N7 | C22 | C21 | H30 | 92.4° | 118.3° |
| N7 | C22 | C21 | H31 | 146.5° | 120.7° |
| N7 | C22 | H32 | H33 | 122.8° | 120.9° |
| C19 | C18 | C20 | H27 | 121.3° | 119.7° |
| C18 | C19 | O5 | N8 | 180.0° | 179.6° |
| C19 | C18 | C20 | C21 | 95.1° | 100.4° |
| C19 | C18 | C20 | H28 | 24.1° | 18.4° |
| C19 | C18 | C20 | H29 | 145.6° | 141.0° |
| C18 | C19 | N8 | C23 | 180.0° | 175.7° |
| C18 | C19 | N8 | H34 | 0.0° | 4.9° |
| C19 | C18 | N7 | C13 | 69.8° | 80.2° |
| C20 | C18 | C19 | O5 | 87.1° | 118.0° |
| C18 | C20 | C21 | H28 | 119.2° | 119.0° |
| C18 | C20 | C21 | H29 | 119.3° | 118.4° |
| C18 | C20 | H28 | H29 | 122.2° | 122.2° |
| C18 | C20 | C21 | C22 | 33.0° | 12.7° |
| C18 | C20 | C21 | H30 | 86.5° | 106.3° |
| C18 | C20 | C21 | H31 | 152.5° | 132.2° |
| C20 | C18 | N7 | C13 | 171.1° | 160.7° |
| C20 | C18 | C19 | N8 | 93.0° | 61.6° |
| H27 | C18 | C19 | O5 | 151.7° | 122.7° |
| H27 | C18 | C20 | C21 | 143.6° | 139.9° |
| H27 | C18 | C20 | H28 | 97.2° | 101.3° |
| H27 | C18 | C20 | H29 | 24.3° | 21.3° |
| H27 | C18 | N7 | C13 | 53.5° | 41.8° |
| H27 | C18 | C19 | N8 | 28.3° | 57.7° |
| O5 | C19 | N8 | C23 | 0.0° | 3.9° |
| O5 | C19 | N8 | H34 | 180.0° | 175.5° |
| C21 | C20 | H28 | H29 | 122.2° | 122.3° |
| C20 | C21 | C22 | H30 | 119.4° | 119.4° |
| C20 | C21 | C22 | H31 | 119.4° | 119.5° |
| C20 | C21 | H30 | H31 | 121.6° | 121.7° |
| C20 | C21 | C22 | H32 | 92.0° | 119.2° |
| C20 | C21 | C22 | H33 | 146.0° | 120.5° |
| H28 | C20 | C21 | C22 | 152.2° | 131.7° |
| H28 | C20 | C21 | H30 | 32.8° | 12.7° |
| H28 | C20 | C21 | H31 | 88.3° | 108.8° |
| H29 | C20 | C21 | C22 | 86.3° | 105.7° |
| H29 | C20 | C21 | H30 | 154.3° | 135.3° |
| H29 | C20 | C21 | H31 | 33.2° | 13.8° |
| C22 | C21 | H30 | H31 | 121.6° | 121.2° |
| C21 | C22 | H32 | H33 | 122.8° | 120.0° |
| C21 | C22 | N7 | C13 | 169.1° | 168.9° |
| H30 | C21 | C22 | H32 | 148.6° | 121.4° |
| H30 | C21 | C22 | H33 | 26.6° | 1.1° |
| H31 | C21 | C22 | H32 | 27.5° | 0.3° |
| H31 | C21 | C22 | H33 | 94.5° | 120.0° |
| H32 | C22 | N7 | C13 | 71.9° | 48.7° |
| H33 | C22 | N7 | C13 | 50.1° | 72.1° |
| C23 | N8 | H34 | C19 | 180.0° | 179.4° |
| N8 | C23 | C24 | C25 | 123.2° | 123.1° |
| N8 | C23 | C24 | H35 | 119.7° | 119.1° |
| N8 | C23 | C25 | H35 | 119.7° | 118.5° |
| N8 | C23 | C24 | O6 | 2.1° | 77.2° |
| N8 | C23 | C25 | O7 | 77.3° | 65.0° |
| N8 | C23 | C25 | C26 | 44.1° | 55.1° |
| N8 | C23 | C25 | H36 | 162.9° | 175.0° |
| N8 | C23 | C24 | N9 | 177.9° | 103.9° |
| H34 | N8 | C23 | C24 | 36.1° | 121.3° |
| H34 | N8 | C23 | C25 | 85.8° | 116.1° |
| H34 | N8 | C23 | H35 | 155.2° | 2.6° |
| C24 | C23 | C25 | H35 | 117.3° | 117.4° |
| C23 | C24 | O6 | N9 | 180.0° | 178.9° |
| C24 | C23 | C25 | O7 | 45.7° | 59.1° |
| C24 | C23 | C25 | C26 | 167.1° | 179.1° |
| C24 | C23 | C25 | H36 | 74.1° | 60.9° |
| C23 | C24 | N9 | C27 | 180.0° | 176.2° |
| C23 | C24 | N9 | H41 | 0.0° | 4.7° |
| C24 | C23 | N8 | C19 | 143.9° | 58.0° |
| C25 | C23 | C24 | O6 | 121.1° | 45.8° |
| C23 | C25 | O7 | C26 | 122.1° | 120.0° |
| C23 | C25 | O7 | H36 | 118.9° | 120.0° |
| C23 | C25 | C26 | H36 | 118.7° | 119.9° |
| C23 | C25 | O7 | H37 | 61.3° | 180.0° |
| C23 | C25 | C26 | H38 | 180.0° | 60.1° |
| C23 | C25 | C26 | H39 | 60.0° | 180.0° |
| C23 | C25 | C26 | H40 | 60.0° | 60.0° |
| C25 | C23 | N8 | C19 | 94.3° | 64.6° |
| C25 | C23 | C24 | N9 | 58.9° | 133.0° |
| H35 | C23 | C24 | O6 | 121.7° | 163.7° |
| H35 | C23 | C25 | O7 | 163.0° | 176.5° |
| H35 | C23 | C25 | C26 | 75.6° | 63.5° |
| H35 | C23 | C25 | H36 | 43.2° | 56.5° |
| H35 | C23 | N8 | C19 | 24.8° | 176.8° |
| H35 | C23 | C24 | N9 | 58.3° | 15.2° |
| O6 | C24 | N9 | C27 | 0.1° | 4.9° |
| O6 | C24 | N9 | H41 | 180.0° | 174.2° |
| O7 | C25 | C26 | H36 | 119.7° | 120.1° |
| O7 | C25 | C26 | H38 | 58.4° | 59.9° |
| O7 | C25 | C26 | H39 | 178.4° | 60.0° |
| O7 | C25 | C26 | H40 | 61.6° | 180.0° |
| C26 | C25 | O7 | H37 | 60.8° | 60.0° |
| C25 | C26 | H38 | H39 | 120.0° | 120.0° |
| C25 | C26 | H38 | H40 | 120.0° | 120.1° |
| C25 | C26 | H39 | H40 | 120.0° | 120.1° |
| H36 | C25 | O7 | H37 | 179.9° | 60.0° |
| H36 | C25 | C26 | H38 | 61.3° | 180.0° |
| H36 | C25 | C26 | H39 | 58.7° | 60.1° |
| H36 | C25 | C26 | H40 | 178.7° | 60.0° |
| H38 | C26 | H39 | H40 | 120.0° | 119.9° |
| C27 | N9 | H41 | C24 | 180.0° | 179.1° |
| N9 | C27 | C28 | C29 | 123.1° | 120.7° |
| N9 | C27 | C28 | H42 | 119.7° | 120.7° |
| N9 | C27 | C29 | H42 | 119.7° | 118.4° |
| N9 | C27 | C28 | O8 | 146.3° | 27.7° |
| N9 | C27 | C29 | O9 | 36.7° | 65.0° |
| N9 | C27 | C29 | C30 | 84.8° | 55.0° |
| N9 | C27 | C29 | H43 | 156.5° | 175.1° |
| N9 | C27 | C28 | N10 | 33.6° | 152.2° |
| H41 | N9 | C27 | C28 | 124.8° | 30.7° |
| H41 | N9 | C27 | C29 | 3.0° | 90.4° |
| H41 | N9 | C27 | H42 | 116.0° | 151.5° |
| C28 | C27 | C29 | H42 | 117.3° | 119.0° |
| C27 | C28 | O8 | N10 | 179.9° | 179.9° |
| C28 | C27 | C29 | O9 | 86.3° | 57.7° |
| C28 | C27 | C29 | C30 | 152.2° | 177.7° |
| C28 | C27 | C29 | H43 | 33.5° | 62.2° |
| C27 | C28 | N10 | C31 | 179.9° | 94.1° |
| C27 | C28 | N10 | H48 | 0.1° | 85.9° |
| C28 | C27 | N9 | C24 | 55.2° | 148.4° |
| C29 | C27 | C28 | O8 | 90.6° | 148.4° |
| C27 | C29 | O9 | C30 | 122.2° | 120.1° |
| C27 | C29 | O9 | H43 | 118.8° | 119.9° |
| C27 | C29 | C30 | H43 | 118.6° | 120.1° |
| C27 | C29 | O9 | H44 | 180.0° | 60.0° |
| C27 | C29 | C30 | H45 | 180.0° | 60.0° |
| C27 | C29 | C30 | H46 | 60.0° | 180.0° |
| C27 | C29 | C30 | H47 | 60.0° | 60.0° |
| C29 | C27 | N9 | C24 | 177.0° | 90.5° |
| C29 | C27 | C28 | N10 | 89.5° | 31.5° |
| H42 | C27 | C28 | O8 | 26.6° | 93.0° |
| H42 | C27 | C29 | O9 | 156.4° | 176.6° |
| H42 | C27 | C29 | C30 | 34.9° | 63.4° |
| H42 | C27 | C29 | H43 | 83.9° | 56.7° |
| H42 | C27 | N9 | C24 | 64.0° | 27.6° |
| H42 | C27 | C28 | N10 | 153.3° | 87.1° |
| O8 | C28 | N10 | C31 | 0.2° | 86.0° |
| O8 | C28 | N10 | H48 | 179.8° | 94.0° |
| O9 | C29 | C30 | H43 | 119.7° | 119.9° |
| O9 | C29 | C30 | H45 | 58.3° | 60.0° |
| O9 | C29 | C30 | H46 | 178.3° | 60.0° |
| O9 | C29 | C30 | H47 | 61.7° | 180.0° |
| C30 | C29 | O9 | H44 | 57.8° | 60.0° |
| C29 | C30 | H45 | H46 | 120.0° | 120.0° |
| C29 | C30 | H45 | H47 | 120.0° | 119.9° |
| C29 | C30 | H46 | H47 | 120.0° | 119.9° |
| H43 | C29 | O9 | H44 | 61.2° | 180.0° |
| H43 | C29 | C30 | H45 | 61.4° | 180.0° |
| H43 | C29 | C30 | H46 | 58.6° | 59.9° |
| H43 | C29 | C30 | H47 | 178.6° | 60.1° |
| H45 | C30 | H46 | H47 | 120.0° | 120.1° |
| C31 | N10 | H48 | C28 | 180.0° | 180.0° |
| N10 | C31 | C32 | C33 | 122.3° | 120.8° |
| N10 | C31 | C32 | H49 | 119.7° | 119.2° |
| N10 | C31 | C33 | H49 | 119.3° | 119.6° |
| N10 | C31 | C32 | O10 | 156.9° | 26.7° |
| N10 | C31 | C33 | O11 | 49.1° | 65.0° |
| N10 | C31 | C33 | H50 | 169.4° | 175.0° |
| N10 | C31 | C33 | H51 | 71.2° | 55.0° |
| N10 | C31 | C32 | N11 | 23.0° | 153.3° |
| H48 | N10 | C31 | C32 | 88.2° | 14.1° |
| H48 | N10 | C31 | C33 | 33.9° | 135.3° |
| H48 | N10 | C31 | H49 | 152.7° | 105.1° |
| C32 | C31 | C33 | H49 | 118.1° | 119.9° |
| C31 | C32 | O10 | N11 | 179.9° | 180.0° |
| C32 | C31 | C33 | O11 | 73.5° | 55.4° |
| C32 | C31 | C33 | H50 | 46.7° | 64.6° |
| C32 | C31 | C33 | H51 | 166.2° | 175.4° |
| C31 | C32 | N11 | C34 | 180.0° | 177.2° |
| C31 | C32 | N11 | H53 | 0.1° | 1.4° |
| C32 | C31 | N10 | C28 | 91.8° | 165.9° |
| C33 | C31 | C32 | O10 | 80.8° | 147.5° |
| C31 | C33 | O11 | H50 | 120.2° | 120.0° |
| C31 | C33 | O11 | H51 | 120.3° | 120.0° |
| C31 | C33 | H50 | H51 | 119.3° | 120.1° |
| C31 | C33 | O11 | H52 | 180.0° | 179.9° |
| C33 | C31 | N10 | C28 | 146.1° | 44.7° |
| C33 | C31 | C32 | N11 | 99.2° | 32.5° |
| H49 | C31 | C32 | O10 | 37.2° | 92.4° |
| H49 | C31 | C33 | O11 | 168.4° | 175.4° |
| H49 | C31 | C33 | H50 | 71.3° | 55.4° |
| H49 | C31 | C33 | H51 | 48.2° | 64.6° |
| H49 | C31 | N10 | C28 | 27.4° | 75.0° |
| H49 | C31 | C32 | N11 | 142.7° | 87.6° |
| O10 | C32 | N11 | C34 | 0.1° | 2.8° |
| O10 | C32 | N11 | H53 | 179.9° | 178.6° |
| O11 | C33 | H50 | H51 | 119.2° | 120.0° |
| H50 | C33 | O11 | H52 | 59.8° | 59.9° |
| H51 | C33 | O11 | H52 | 59.7° | 60.0° |
| C34 | N11 | H53 | C32 | 180.0° | 178.6° |
| N11 | C34 | C35 | H54 | 120.4° | 120.0° |
| N11 | C34 | C35 | H55 | 120.4° | 121.5° |
| N11 | C34 | H54 | H55 | 118.6° | 119.0° |
| N11 | C34 | C35 | O12 | 11.8° | 59.0° |
| N11 | C34 | C35 | N12 | 168.3° | 121.0° |
| H53 | N11 | C34 | C35 | 37.5° | 78.2° |
| H53 | N11 | C34 | H54 | 82.9° | 161.9° |
| H53 | N11 | C34 | H55 | 157.9° | 43.4° |
| C35 | C34 | H54 | H55 | 118.6° | 119.2° |
| C34 | C35 | O12 | N12 | 179.9° | 180.0° |
| C34 | C35 | N12 | C36 | 180.0° | 167.6° |
| C34 | C35 | N12 | C40 | 0.1° | 12.1° |
| C35 | C34 | N11 | C32 | 142.5° | 103.1° |
| H54 | C34 | C35 | O12 | 108.7° | 61.0° |
| H54 | C34 | N11 | C32 | 97.0° | 16.7° |
| H54 | C34 | C35 | N12 | 71.3° | 119.0° |
| H55 | C34 | C35 | O12 | 132.2° | 179.5° |
| H55 | C34 | N11 | C32 | 22.1° | 135.3° |
| H55 | C34 | C35 | N12 | 47.8° | 0.5° |
| O12 | C35 | N12 | C36 | 0.0° | 12.3° |
| O12 | C35 | N12 | C40 | 179.9° | 167.9° |
| C36 | N12 | C40 | C35 | 179.9° | 179.8° |
| N12 | C36 | C37 | C38 | 114.8° | 117.1° |
| N12 | C36 | C37 | H56 | 123.8° | 122.9° |
| N12 | C36 | C38 | H56 | 118.2° | 118.7° |
| N12 | C36 | C37 | O13 | 64.7° | 41.5° |
| N12 | C36 | C38 | C39 | 25.4° | 24.1° |
| N12 | C36 | C38 | H57 | 144.6° | 142.6° |
| N12 | C36 | C38 | H58 | 93.9° | 94.8° |
| C36 | N12 | C40 | C39 | 10.9° | 19.7° |
| C36 | N12 | C40 | H61 | 108.1° | 138.6° |
| C36 | N12 | C40 | H62 | 129.9° | 100.0° |
| N12 | C36 | C37 | N13 | 115.4° | 140.1° |
| C40 | N12 | C36 | C37 | 110.2° | 91.2° |
| C40 | N12 | C36 | C38 | 8.9° | 27.5° |
| C40 | N12 | C36 | H56 | 126.5° | 145.6° |
| N12 | C40 | C39 | C38 | 27.0° | 3.9° |
| N12 | C40 | C39 | H61 | 119.0° | 119.4° |
| N12 | C40 | C39 | H62 | 119.0° | 120.0° |
| N12 | C40 | C39 | H59 | 92.5° | 123.0° |
| N12 | C40 | C39 | H60 | 146.4° | 115.1° |
| N12 | C40 | H61 | H62 | 122.8° | 121.5° |
| C37 | C36 | C38 | H56 | 121.4° | 121.0° |
| C36 | C37 | O13 | N13 | 179.9° | 178.4° |
| C37 | C36 | C38 | C39 | 94.9° | 96.1° |
| C37 | C36 | C38 | H57 | 24.3° | 22.4° |
| C37 | C36 | C38 | H58 | 145.8° | 144.9° |
| C36 | C37 | N13 | C41 | 179.9° | 179.5° |
| C36 | C37 | N13 | H63 | 0.1° | 1.1° |
| C37 | C36 | N12 | C35 | 69.8° | 89.0° |
| C38 | C36 | C37 | O13 | 50.1° | 75.6° |
| C36 | C38 | C39 | H57 | 119.2° | 118.1° |
| C36 | C38 | C39 | H58 | 119.3° | 118.7° |
| C36 | C38 | H57 | H58 | 122.2° | 122.1° |
| C36 | C38 | C39 | C40 | 33.0° | 12.1° |
| C36 | C38 | C39 | H59 | 86.5° | 107.0° |
| C36 | C38 | C39 | H60 | 152.4° | 131.3° |
| C38 | C36 | N12 | C35 | 171.2° | 152.3° |
| C38 | C36 | C37 | N13 | 129.8° | 102.8° |
| H56 | C36 | C37 | O13 | 171.5° | 164.4° |
| H56 | C36 | C38 | C39 | 143.6° | 142.9° |
| H56 | C36 | C38 | H57 | 97.1° | 98.6° |
| H56 | C36 | C38 | H58 | 24.4° | 23.9° |
| H56 | C36 | N12 | C35 | 53.6° | 34.2° |
| H56 | C36 | C37 | N13 | 8.4° | 17.3° |
| O13 | C37 | N13 | C41 | 0.0° | 1.2° |
| O13 | C37 | N13 | H63 | 180.0° | 179.5° |
| C39 | C38 | H57 | H58 | 122.2° | 122.9° |
| C38 | C39 | C40 | H59 | 119.4° | 119.0° |
| C38 | C39 | C40 | H60 | 119.5° | 119.1° |
| C38 | C39 | H59 | H60 | 121.6° | 121.5° |
| C38 | C39 | C40 | H61 | 92.1° | 123.3° |
| C38 | C39 | C40 | H62 | 146.0° | 116.0° |
| H57 | C38 | C39 | C40 | 152.2° | 130.2° |
| H57 | C38 | C39 | H59 | 32.8° | 11.1° |
| H57 | C38 | C39 | H60 | 88.3° | 110.6° |
| H58 | C38 | C39 | C40 | 86.3° | 106.6° |
| H58 | C38 | C39 | H59 | 154.3° | 134.3° |
| H58 | C38 | C39 | H60 | 33.2° | 12.6° |
| C40 | C39 | H59 | H60 | 121.6° | 121.9° |
| C39 | C40 | H61 | H62 | 122.8° | 120.6° |
| C39 | C40 | N12 | C35 | 169.0° | 160.1° |
| H59 | C39 | C40 | H61 | 148.5° | 117.7° |
| H59 | C39 | C40 | H62 | 26.6° | 3.0° |
| H60 | C39 | C40 | H61 | 27.4° | 4.3° |
| H60 | C39 | C40 | H62 | 94.5° | 124.9° |
| H61 | C40 | N12 | C35 | 71.9° | 41.1° |
| H62 | C40 | N12 | C35 | 50.0° | 80.2° |
| C41 | N13 | H63 | C37 | 180.0° | 179.4° |
| N13 | C41 | C42 | C43 | 123.2° | 122.0° |
| N13 | C41 | C42 | H64 | 119.6° | 120.1° |
| N13 | C41 | C43 | H64 | 119.7° | 118.2° |
| N13 | C41 | C42 | O14 | 41.2° | 103.9° |
| N13 | C41 | C43 | C44 | 56.7° | 177.1° |
| N13 | C41 | C43 | C45 | 179.2° | 57.0° |
| N13 | C41 | C43 | H65 | 62.0° | 62.9° |
| N13 | C41 | C42 | N14 | 138.9° | 76.1° |
| H63 | N13 | C41 | C42 | 62.1° | 21.0° |
| H63 | N13 | C41 | C43 | 59.7° | 100.6° |
| H63 | N13 | C41 | H64 | 178.8° | 141.0° |
| C42 | C41 | C43 | H64 | 117.3° | 117.5° |
| C41 | C42 | O14 | N14 | 179.9° | 180.0° |
| C42 | C41 | C43 | C44 | 179.7° | 52.8° |
| C42 | C41 | C43 | C45 | 57.8° | 67.2° |
| C42 | C41 | C43 | H65 | 61.1° | 172.8° |
| C41 | C42 | N14 | C47 | 179.9° | 157.1° |
| C41 | C42 | N14 | H74 | 0.1° | 23.9° |
| C42 | C41 | N13 | C37 | 117.9° | 159.7° |
| C43 | C41 | C42 | O14 | 82.1° | 134.1° |
| C41 | C43 | C44 | C45 | 122.4° | 120.0° |
| C41 | C43 | C44 | H65 | 118.6° | 120.0° |
| C41 | C43 | C45 | H65 | 118.7° | 120.0° |
| C41 | C43 | C44 | C46 | 174.3° | 65.0° |
| C41 | C43 | C44 | H66 | 65.0° | 175.0° |
| C41 | C43 | C44 | H67 | 53.7° | 55.0° |
| C41 | C43 | C45 | H68 | 180.0° | 77.2° |
| C41 | C43 | C45 | H69 | 60.0° | 162.7° |
| C41 | C43 | C45 | H70 | 60.0° | 42.7° |
| C43 | C41 | N13 | C37 | 120.3° | 78.8° |
| C43 | C41 | C42 | N14 | 97.9° | 45.8° |
| H64 | C41 | C42 | O14 | 160.8° | 16.2° |
| H64 | C41 | C43 | C44 | 63.0° | 64.7° |
| H64 | C41 | C43 | C45 | 59.5° | 175.2° |
| H64 | C41 | C43 | H65 | 178.3° | 55.3° |
| H64 | C41 | N13 | C37 | 1.2° | 39.6° |
| H64 | C41 | C42 | N14 | 19.3° | 163.7° |
| O14 | C42 | N14 | C47 | 0.0° | 22.8° |
| O14 | C42 | N14 | H74 | 180.0° | 156.2° |
| C44 | C43 | C45 | H65 | 118.9° | 120.0° |
| C43 | C44 | C46 | H66 | 120.6° | 120.0° |
| C43 | C44 | C46 | H67 | 120.6° | 120.0° |
| C43 | C44 | H66 | H67 | 118.1° | 120.0° |
| C44 | C43 | C45 | H68 | 57.6° | 42.8° |
| C44 | C43 | C45 | H69 | 177.6° | 77.2° |
| C44 | C43 | C45 | H70 | 62.4° | 162.8° |
| C43 | C44 | C46 | H71 | 180.0° | 60.0° |
| C43 | C44 | C46 | H72 | 60.0° | 60.0° |
| C43 | C44 | C46 | H73 | 60.0° | 180.0° |
| C45 | C43 | C44 | C46 | 63.3° | 175.0° |
| C45 | C43 | C44 | H66 | 57.4° | 55.0° |
| C45 | C43 | C44 | H67 | 176.1° | 65.0° |
| C43 | C45 | H68 | H69 | 120.0° | 120.1° |
| C43 | C45 | H68 | H70 | 120.0° | 120.0° |
| C43 | C45 | H69 | H70 | 120.0° | 120.0° |
| H65 | C43 | C44 | C46 | 55.8° | 55.0° |
| H65 | C43 | C44 | H66 | 176.4° | 65.0° |
| H65 | C43 | C44 | H67 | 64.9° | 175.0° |
| H65 | C43 | C45 | H68 | 61.3° | 162.8° |
| H65 | C43 | C45 | H69 | 58.7° | 42.7° |
| H65 | C43 | C45 | H70 | 178.7° | 77.3° |
| C46 | C44 | H66 | H67 | 118.1° | 120.0° |
| C44 | C46 | H71 | H72 | 120.0° | 120.0° |
| C44 | C46 | H71 | H73 | 120.0° | 120.0° |
| C44 | C46 | H72 | H73 | 120.0° | 120.0° |
| H66 | C44 | C46 | H71 | 59.4° | 180.0° |
| H66 | C44 | C46 | H72 | 179.4° | 60.0° |
| H66 | C44 | C46 | H73 | 60.6° | 59.9° |
| H67 | C44 | C46 | H71 | 59.4° | 60.0° |
| H67 | C44 | C46 | H72 | 60.6° | 179.9° |
| H67 | C44 | C46 | H73 | 179.4° | 60.0° |
| H68 | C45 | H69 | H70 | 119.9° | 119.9° |
| H71 | C46 | H72 | H73 | 120.0° | 120.0° |
| C47 | N14 | H74 | C42 | 180.0° | 179.0° |
| N14 | C47 | C48 | C49 | 122.2° | 120.7° |
| N14 | C47 | C48 | H75 | 119.7° | 120.8° |
| N14 | C47 | C49 | H75 | 119.3° | 119.4° |
| N14 | C47 | C48 | O15 | 76.9° | 67.0° |
| N14 | C47 | C49 | S2 | 86.7° | 88.5° |
| N14 | C47 | C49 | H76 | 33.9° | 31.4° |
| N14 | C47 | C49 | H77 | 152.6° | 151.8° |
| N14 | C47 | C48 | N15 | 103.2° | 111.8° |
| H74 | N14 | C47 | C48 | 83.9° | 74.1° |
| H74 | N14 | C47 | C49 | 38.1° | 46.4° |
| H74 | N14 | C47 | H75 | 156.9° | 165.4° |
| C48 | C47 | C49 | H75 | 118.1° | 118.4° |
| C47 | C48 | O15 | N15 | 179.9° | 178.8° |
| C48 | C47 | C49 | S2 | 150.8° | 149.3° |
| C48 | C47 | C49 | H76 | 88.6° | 90.8° |
| C48 | C47 | C49 | H77 | 30.1° | 29.6° |
| C47 | C48 | N15 | C50 | 179.9° | 164.3° |
| C47 | C48 | N15 | H78 | 0.1° | 17.0° |
| C48 | C47 | N14 | C42 | 96.1° | 104.9° |
| C49 | C47 | C48 | O15 | 45.2° | 172.3° |
| C47 | C49 | S2 | H76 | 120.7° | 120.2° |
| C47 | C49 | S2 | H77 | 120.7° | 120.1° |
| C47 | C49 | H76 | H77 | 117.9° | 120.4° |
| C47 | C49 | S2 | S1 | 58.1° | 150.6° |
| C49 | C47 | N14 | C42 | 141.9° | 134.7° |
| C49 | C47 | C48 | N15 | 134.7° | 8.9° |
| H75 | C47 | C48 | O15 | 163.3° | 53.8° |
| H75 | C47 | C49 | S2 | 32.6° | 30.8° |
| H75 | C47 | C49 | H76 | 153.3° | 150.8° |
| H75 | C47 | C49 | H77 | 88.0° | 88.8° |
| H75 | C47 | N14 | C42 | 23.1° | 15.6° |
| H75 | C47 | C48 | N15 | 16.6° | 127.4° |
| O15 | C48 | N15 | C50 | 0.1° | 16.9° |
| O15 | C48 | N15 | H78 | 179.9° | 161.8° |
| S2 | C49 | H76 | H77 | 117.9° | 119.4° |
| H76 | C49 | S2 | S1 | 178.8° | 89.2° |
| H77 | C49 | S2 | S1 | 62.6° | 30.5° |
| C50 | N15 | H78 | C48 | 180.0° | 178.7° |
| N15 | C50 | C51 | C52 | 122.1° | 119.2° |
| N15 | C50 | C51 | H79 | 119.8° | 119.9° |
| N15 | C50 | C52 | H79 | 119.3° | 121.2° |
| N15 | C50 | C51 | O16 | 39.1° | 50.6° |
| N15 | C50 | C52 | C53 | 89.7° | 174.6° |
| N15 | C50 | C52 | H80 | 31.3° | 54.6° |
| N15 | C50 | C52 | H81 | 149.4° | 65.4° |
| N15 | C50 | C51 | N16 | 140.9° | 130.3° |
| H78 | N15 | C50 | C51 | 99.4° | 1.8° |
| H78 | N15 | C50 | C52 | 22.6° | 117.0° |
| H78 | N15 | C50 | H79 | 141.3° | 121.7° |
| C51 | C50 | C52 | H79 | 118.1° | 120.8° |
| C50 | C51 | O16 | N16 | 180.0° | 179.1° |
| C51 | C50 | C52 | C53 | 147.7° | 67.4° |
| C51 | C50 | C52 | H80 | 91.3° | 172.6° |
| C51 | C50 | C52 | H81 | 26.8° | 52.6° |
| C50 | C51 | N16 | C56 | 180.0° | 169.8° |
| C50 | C51 | N16 | H89 | 0.0° | 9.9° |
| C51 | C50 | N15 | C48 | 80.6° | 176.9° |
| C52 | C50 | C51 | O16 | 83.1° | 68.6° |
| C50 | C52 | C53 | H80 | 121.0° | 120.0° |
| C50 | C52 | C53 | H81 | 121.0° | 120.0° |
| C50 | C52 | H80 | H81 | 117.0° | 120.0° |
| C50 | C52 | C53 | C54 | 177.9° | 66.1° |
| C50 | C52 | C53 | C55 | 59.3° | 173.8° |
| C50 | C52 | C53 | H82 | 59.3° | 53.9° |
| C52 | C50 | N15 | C48 | 157.4° | 64.3° |
| C52 | C50 | C51 | N16 | 97.0° | 110.5° |
| H79 | C50 | C51 | O16 | 158.8° | 170.5° |
| H79 | C50 | C52 | C53 | 29.6° | 53.4° |
| H79 | C50 | C52 | H80 | 150.6° | 66.6° |
| H79 | C50 | C52 | H81 | 91.3° | 173.3° |
| H79 | C50 | N15 | C48 | 38.7° | 57.0° |
| H79 | C50 | C51 | N16 | 21.1° | 10.4° |
| O16 | C51 | N16 | C56 | 0.0° | 11.1° |
| O16 | C51 | N16 | H89 | 179.9° | 169.2° |
| C53 | C52 | H80 | H81 | 117.0° | 120.0° |
| C52 | C53 | C54 | C55 | 122.7° | 120.0° |
| C52 | C53 | C54 | H82 | 118.6° | 120.0° |
| C52 | C53 | C55 | H82 | 118.5° | 120.0° |
| C52 | C53 | C54 | H83 | 180.0° | 64.0° |
| C52 | C53 | C54 | H84 | 60.0° | 176.0° |
| C52 | C53 | C54 | H85 | 60.0° | 56.0° |
| C52 | C53 | C55 | H86 | 180.0° | 60.0° |
| C52 | C53 | C55 | H87 | 60.0° | 180.0° |
| C52 | C53 | C55 | H88 | 60.0° | 60.1° |
| H80 | C52 | C53 | C54 | 57.0° | 53.8° |
| H80 | C52 | C53 | C55 | 179.7° | 66.2° |
| H80 | C52 | C53 | H82 | 61.7° | 173.9° |
| H81 | C52 | C53 | C54 | 61.1° | 173.9° |
| H81 | C52 | C53 | C55 | 61.6° | 53.8° |
| H81 | C52 | C53 | H82 | 179.7° | 66.1° |
| C54 | C53 | C55 | H82 | 118.7° | 120.0° |
| C53 | C54 | H83 | H84 | 120.0° | 120.0° |
| C53 | C54 | H83 | H85 | 120.0° | 120.1° |
| C53 | C54 | H84 | H85 | 120.0° | 120.0° |
| C54 | C53 | C55 | H86 | 57.3° | 180.0° |
| C54 | C53 | C55 | H87 | 62.7° | 60.0° |
| C54 | C53 | C55 | H88 | 177.3° | 59.9° |
| C55 | C53 | C54 | H83 | 57.3° | 56.0° |
| C55 | C53 | C54 | H84 | 177.3° | 64.1° |
| C55 | C53 | C54 | H85 | 62.7° | 176.0° |
| C53 | C55 | H86 | H87 | 120.0° | 120.0° |
| C53 | C55 | H86 | H88 | 120.0° | 120.1° |
| C53 | C55 | H87 | H88 | 120.0° | 120.0° |
| H82 | C53 | C54 | H83 | 61.4° | 176.0° |
| H82 | C53 | C54 | H84 | 58.6° | 56.0° |
| H82 | C53 | C54 | H85 | 178.6° | 64.0° |
| H82 | C53 | C55 | H86 | 61.5° | 59.9° |
| H82 | C53 | C55 | H87 | 178.5° | 60.0° |
| H82 | C53 | C55 | H88 | 58.5° | 180.0° |
| H83 | C54 | H84 | H85 | 120.0° | 120.0° |
| H86 | C55 | H87 | H88 | 119.9° | 120.0° |
| C56 | N16 | H89 | C51 | 180.0° | 179.8° |
| N16 | C56 | C57 | C58 | 122.2° | 118.5° |
| N16 | C56 | C57 | H90 | 119.7° | 120.5° |
| N16 | C56 | C58 | H90 | 119.4° | 119.6° |
| N16 | C56 | C57 | O17 | 155.3° | 36.3° |
| N16 | C56 | C58 | C59 | 61.4° | 59.2° |
| N16 | C56 | C58 | H91 | 59.2° | 179.2° |
| N16 | C56 | C58 | H92 | 177.9° | 60.9° |
| N16 | C56 | C57 | N20 | 24.7° | 143.6° |
| H89 | N16 | C56 | C57 | 84.7° | 10.0° |
| H89 | N16 | C56 | C58 | 37.2° | 108.8° |
| H89 | N16 | C56 | H90 | 156.1° | 131.3° |
| C57 | C56 | C58 | H90 | 118.0° | 121.6° |
| C56 | C57 | O17 | N20 | 180.0° | 180.0° |
| C57 | C56 | C58 | C59 | 176.0° | 59.6° |
| C57 | C56 | C58 | H91 | 63.4° | 60.4° |
| C57 | C56 | C58 | H92 | 55.4° | 179.7° |
| C56 | C57 | N20 | C62 | 180.0° | 10.6° |
| C56 | C57 | N20 | H102 | 0.0° | 169.6° |
| C57 | C56 | N16 | C51 | 95.3° | 170.3° |
| C58 | C56 | C57 | O17 | 33.1° | 82.1° |
| C56 | C58 | C59 | H91 | 120.6° | 120.0° |
| C56 | C58 | C59 | H92 | 120.6° | 120.1° |
| C56 | C58 | H91 | H92 | 118.1° | 120.0° |
| C56 | C58 | C59 | C60 | 55.0° | 174.8° |
| C56 | C58 | C59 | H93 | 65.4° | 54.8° |
| C56 | C58 | C59 | H94 | 175.3° | 65.2° |
| C58 | C56 | N16 | C51 | 142.8° | 71.0° |
| C58 | C56 | C57 | N20 | 146.9° | 97.9° |
| H90 | C56 | C57 | O17 | 84.9° | 156.8° |
| H90 | C56 | C58 | C59 | 58.0° | 178.8° |
| H90 | C56 | C58 | H91 | 178.6° | 61.2° |
| H90 | C56 | C58 | H92 | 62.7° | 58.7° |
| H90 | C56 | N16 | C51 | 23.9° | 48.9° |
| H90 | C56 | C57 | N20 | 95.0° | 23.1° |
| O17 | C57 | N20 | C62 | 0.0° | 169.4° |
| O17 | C57 | N20 | H102 | 180.0° | 10.4° |
| C59 | C58 | H91 | H92 | 118.1° | 120.0° |
| C58 | C59 | C60 | H93 | 120.3° | 120.0° |
| C58 | C59 | C60 | H94 | 120.3° | 120.0° |
| C58 | C59 | H93 | H94 | 119.0° | 120.0° |
| C58 | C59 | C60 | N17 | 175.1° | 175.1° |
| C58 | C59 | C60 | H95 | 54.7° | 55.1° |
| C58 | C59 | C60 | H96 | 64.5° | 64.9° |
| H91 | C58 | C59 | C60 | 175.6° | 65.2° |
| H91 | C58 | C59 | H93 | 55.2° | 174.8° |
| H91 | C58 | C59 | H94 | 64.1° | 54.8° |
| H92 | C58 | C59 | C60 | 65.7° | 54.7° |
| H92 | C58 | C59 | H93 | 174.0° | 65.3° |
| H92 | C58 | C59 | H94 | 54.7° | 174.7° |
| C60 | C59 | H93 | H94 | 119.1° | 120.0° |
| C59 | C60 | N17 | H95 | 120.4° | 120.0° |
| C59 | C60 | N17 | H96 | 120.4° | 120.0° |
| C59 | C60 | H95 | H96 | 118.8° | 119.9° |
| C59 | C60 | N17 | C61 | 73.1° | 175.1° |
| C59 | C60 | N17 | H97 | 106.9° | 5.0° |
| H93 | C59 | C60 | N17 | 64.6° | 64.9° |
| H93 | C59 | C60 | H95 | 175.0° | 175.1° |
| H93 | C59 | C60 | H96 | 55.8° | 55.1° |
| H94 | C59 | C60 | N17 | 54.8° | 55.1° |
| H94 | C59 | C60 | H95 | 65.6° | 64.9° |
| H94 | C59 | C60 | H96 | 175.2° | 175.1° |
| N17 | C60 | H95 | H96 | 118.8° | 120.1° |
| C60 | N17 | C61 | H97 | 180.0° | 179.9° |
| C60 | N17 | C61 | N18 | 0.0° | 5.3° |
| C60 | N17 | C61 | N19 | 180.0° | 174.8° |
| H95 | C60 | N17 | C61 | 47.3° | 65.0° |
| H95 | C60 | N17 | H97 | 132.7° | 114.9° |
| H96 | C60 | N17 | C61 | 166.5° | 55.1° |
| H96 | C60 | N17 | H97 | 13.5° | 125.0° |
| N17 | C61 | N18 | N19 | 180.0° | 180.0° |
| N17 | C61 | N18 | H98 | 180.0° | 0.0° |
| N17 | C61 | N18 | H99 | 0.0° | 179.9° |
| N17 | C61 | N19 | H100 | 180.0° | 175.0° |
| N17 | C61 | N19 | H101 | 0.0° | 5.1° |
| H97 | N17 | C61 | N18 | 180.0° | 174.7° |
| H97 | N17 | C61 | N19 | 0.0° | 5.3° |
| C61 | N18 | H98 | H99 | 180.0° | 179.9° |
| N18 | C61 | N19 | H100 | 0.0° | 5.1° |
| N18 | C61 | N19 | H101 | 180.0° | 174.9° |
| N19 | C61 | N18 | H98 | 0.0° | 180.0° |
| N19 | C61 | N18 | H99 | 180.0° | 0.1° |
| C61 | N19 | H100 | H101 | 180.0° | 180.0° |
| C62 | N20 | H102 | C57 | 180.0° | 179.8° |
| N20 | C62 | C63 | C64 | 122.2° | 125.0° |
| N20 | C62 | C63 | H103 | 119.7° | 117.4° |
| N20 | C62 | C64 | H103 | 119.4° | 116.4° |
| N20 | C62 | C63 | O18 | 155.6° | 65.7° |
| N20 | C62 | C64 | C65 | 67.6° | 65.0° |
| N20 | C62 | C64 | H104 | 52.9° | 55.0° |
| N20 | C62 | C64 | H105 | 172.0° | 175.0° |
| N20 | C62 | C63 | N1 | 40.1° | 115.0° |
| H102 | N20 | C62 | C63 | 36.3° | 127.0° |
| H102 | N20 | C62 | C64 | 85.7° | 107.0° |
| H102 | N20 | C62 | H103 | 155.5° | 9.5° |
| C63 | C62 | C64 | H103 | 118.1° | 117.7° |
| C62 | C63 | O18 | N1 | 164.5° | 179.3° |
| C63 | C62 | C64 | C65 | 169.9° | 169.1° |
| C63 | C62 | C64 | H104 | 69.7° | 71.0° |
| C63 | C62 | C64 | H105 | 49.4° | 49.1° |
| C63 | C62 | N20 | C57 | 143.7° | 53.1° |
| C64 | C62 | C63 | O18 | 33.4° | 169.3° |
| C62 | C64 | C65 | H104 | 120.4° | 119.9° |
| C62 | C64 | C65 | H105 | 120.4° | 120.0° |
| C62 | C64 | H104 | H105 | 118.7° | 120.1° |
| C62 | C64 | C65 | O19 | 78.2° | 0.0° |
| C62 | C64 | C65 | O20 | 101.8° | 180.0° |
| C64 | C62 | C63 | N1 | 162.3° | 10.0° |
| C64 | C62 | N20 | C57 | 94.3° | 72.8° |
| H103 | C62 | C63 | O18 | 84.7° | 51.6° |
| H103 | C62 | C64 | C65 | 51.8° | 51.4° |
| H103 | C62 | C64 | H104 | 172.3° | 171.3° |
| H103 | C62 | C64 | H105 | 68.6° | 68.6° |
| H103 | C62 | C63 | N1 | 79.6° | 127.6° |
| H103 | C62 | N20 | C57 | 24.5° | 170.7° |
| C65 | C64 | H104 | H105 | 118.6° | 120.0° |
| C64 | C65 | O19 | O20 | 180.0° | 180.0° |
| C64 | C65 | O20 | H106 | 180.0° | 180.0° |
| H104 | C64 | C65 | O19 | 42.3° | 120.0° |
| H104 | C64 | C65 | O20 | 137.7° | 60.0° |
| H105 | C64 | C65 | O19 | 161.4° | 120.0° |
| H105 | C64 | C65 | O20 | 18.6° | 60.0° |
| O19 | C65 | O20 | H106 | 0.0° | 0.0° |
