PRD_000973
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 | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N3 | H13 | sing | 0.98Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H14 | sing | 1.10Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | S1 | sing | 1.82Å | 1.78Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.22Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.23Å | |
| C19 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | N7 | sing | 1.47Å | 1.46Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| N7 | C25 | sing | 1.37Å | 1.33Å | |
| N7 | H33 | sing | 0.97Å | 1.00Å | |
| C25 | N8 | sing | 1.33Å | 1.32Å | |
| C25 | N9 | doub | 1.33Å | 1.33Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| N9 | H36 | sing | 0.97Å | 1.00Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| N10 | C26 | sing | 1.47Å | 1.45Å | |
| N10 | H38 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | O7 | doub | 1.22Å | 1.23Å | |
| C28 | O8 | sing | 1.43Å | 1.42Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| O8 | H42 | sing | 0.97Å | 0.95Å | |
| N11 | C29 | sing | 1.46Å | 1.46Å | |
| N11 | H43 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.50Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.57Å | |
| C29 | H44 | sing | 1.10Å | 1.10Å | |
| C30 | O9 | doub | 1.22Å | 1.23Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C33 | H50 | sing | 1.09Å | 1.10Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| N12 | C35 | sing | 1.47Å | 1.47Å | |
| N12 | C39 | sing | 1.46Å | 1.47Å | |
| C35 | C36 | sing | 1.50Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H54 | sing | 1.10Å | 1.10Å | |
| C36 | O10 | doub | 1.22Å | 1.23Å | |
| C37 | C38 | sing | 1.54Å | 1.49Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C37 | H56 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.54Å | 1.50Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C39 | H59 | sing | 1.08Å | 1.10Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| N13 | C40 | sing | 1.47Å | 1.46Å | |
| N13 | C44 | sing | 1.47Å | 1.47Å | |
| C40 | C41 | sing | 1.51Å | 1.52Å | |
| C40 | C42 | sing | 1.54Å | 1.53Å | |
| C40 | H61 | sing | 1.09Å | 1.10Å | |
| C41 | O11 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.54Å | 1.49Å | |
| C42 | H62 | sing | 1.09Å | 1.10Å | |
| C42 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.54Å | 1.51Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| C43 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C44 | H67 | sing | 1.09Å | 1.10Å | |
| N14 | C45 | sing | 1.45Å | 1.45Å | |
| N14 | H68 | sing | 0.99Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.52Å | |
| C45 | C47 | sing | 1.53Å | 1.54Å | |
| C45 | H69 | sing | 1.10Å | 1.10Å | |
| C46 | O12 | doub | 1.22Å | 1.23Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| C47 | C49 | sing | 1.53Å | 1.52Å | |
| C47 | H70 | sing | 1.09Å | 1.10Å | |
| C48 | C50 | sing | 1.53Å | 1.52Å | |
| C48 | H71 | sing | 1.09Å | 1.10Å | |
| C48 | H72 | sing | 1.09Å | 1.10Å | |
| C49 | H73 | sing | 1.09Å | 1.10Å | |
| C49 | H74 | sing | 1.09Å | 1.10Å | |
| C49 | H75 | sing | 1.09Å | 1.10Å | |
| C50 | H76 | sing | 1.09Å | 1.10Å | |
| C50 | H77 | sing | 1.09Å | 1.10Å | |
| C50 | H78 | sing | 1.09Å | 1.10Å | |
| N15 | C51 | sing | 1.47Å | 1.46Å | |
| N15 | H79 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.50Å | 1.52Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | H80 | sing | 1.10Å | 1.10Å | |
| C52 | O13 | doub | 1.21Å | 1.23Å | |
| C53 | S2 | sing | 1.81Å | 1.82Å | |
| C53 | H81 | sing | 1.09Å | 1.10Å | |
| C53 | H82 | sing | 1.09Å | 1.10Å | |
| N16 | C54 | sing | 1.47Å | 1.45Å | |
| N16 | H83 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.50Å | 1.53Å | |
| C54 | C56 | sing | 1.54Å | 1.53Å | |
| C54 | H84 | sing | 1.09Å | 1.10Å | |
| C55 | O14 | doub | 1.22Å | 1.23Å | |
| C56 | C57 | sing | 1.51Å | 1.50Å | |
| C56 | H85 | sing | 1.09Å | 1.10Å | |
| C56 | H86 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | doub | 1.38Å | 1.38Å | Aromatic |
| C57 | C59 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | C60 | sing | 1.38Å | 1.38Å | Aromatic |
| C58 | H87 | sing | 1.08Å | 1.08Å | |
| C59 | C61 | doub | 1.38Å | 1.39Å | Aromatic |
| C59 | H88 | sing | 1.08Å | 1.08Å | |
| C60 | C62 | doub | 1.38Å | 1.38Å | Aromatic |
| C60 | H89 | sing | 1.08Å | 1.08Å | |
| C61 | C62 | sing | 1.38Å | 1.38Å | Aromatic |
| C61 | H90 | sing | 1.08Å | 1.08Å | |
| C62 | H91 | sing | 1.08Å | 1.08Å | |
| N17 | C63 | sing | 1.47Å | 1.47Å | |
| N17 | C67 | sing | 1.47Å | 1.47Å | |
| C63 | C64 | sing | 1.51Å | 1.53Å | |
| C63 | C65 | sing | 1.54Å | 1.53Å | |
| C63 | H92 | sing | 1.09Å | 1.10Å | |
| C64 | O15 | doub | 1.21Å | 1.23Å | |
| C65 | C66 | sing | 1.54Å | 1.48Å | |
| C65 | H93 | sing | 1.09Å | 1.10Å | |
| C65 | H94 | sing | 1.09Å | 1.10Å | |
| C66 | C67 | sing | 1.54Å | 1.50Å | |
| C66 | H95 | sing | 1.09Å | 1.10Å | |
| C66 | H96 | sing | 1.09Å | 1.10Å | |
| C67 | H97 | sing | 1.09Å | 1.10Å | |
| C67 | H98 | sing | 1.09Å | 1.10Å | |
| N18 | C68 | sing | 1.46Å | 1.46Å | |
| N18 | H99 | sing | 0.98Å | 1.00Å | |
| C68 | C69 | sing | 1.50Å | 1.53Å | |
| C68 | C70 | sing | 1.53Å | 1.53Å | |
| C68 | H100 | sing | 1.10Å | 1.10Å | |
| C69 | O16 | doub | 1.22Å | 1.23Å | |
| C70 | C71 | sing | 1.51Å | 1.52Å | |
| C70 | H101 | sing | 1.09Å | 1.10Å | |
| C70 | H102 | sing | 1.09Å | 1.10Å | |
| C71 | O17 | doub | 1.21Å | 1.25Å | |
| C71 | O18 | sing | 1.34Å | 1.25Å | |
| O18 | H103 | sing | 0.97Å | 0.95Å | |
| N1 | C69 | sing | 1.35Å | 1.36Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N3 | sing | 1.35Å | 1.33Å | |
| C13 | N4 | sing | 1.34Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.04Å | |
| C16 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | N10 | sing | 1.35Å | 1.33Å | |
| C27 | N11 | sing | 1.35Å | 1.33Å | |
| C30 | N12 | sing | 1.34Å | 1.35Å | |
| C36 | N13 | sing | 1.34Å | 1.34Å | |
| C41 | N14 | sing | 1.34Å | 1.33Å | |
| C46 | N15 | sing | 1.35Å | 1.33Å | |
| C52 | N16 | sing | 1.35Å | 1.33Å | |
| C55 | N17 | sing | 1.35Å | 1.35Å | |
| C64 | N18 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 122.2° | 119.6° |
| N1 | C1 | C2 | 113.3° | 109.7° |
| N1 | C1 | H2 | 108.5° | 109.0° |
| N1 | C1 | H3 | 108.5° | 109.5° |
| C1 | N1 | C69 | 115.6° | 118.3° |
| H1 | N1 | C69 | 122.2° | 122.1° |
| C2 | C1 | H2 | 108.5° | 109.1° |
| C2 | C1 | H3 | 108.5° | 109.8° |
| C1 | C2 | O1 | 120.3° | 120.5° |
| C1 | C2 | N2 | 117.0° | 117.9° |
| H2 | C1 | H3 | 109.5° | 109.7° |
| O1 | C2 | N2 | 122.7° | 121.6° |
| C3 | N2 | H4 | 119.4° | 120.6° |
| N2 | C3 | C4 | 108.7° | 109.7° |
| N2 | C3 | C5 | 111.2° | 109.6° |
| N2 | C3 | H5 | 109.9° | 109.8° |
| C3 | N2 | C2 | 121.2° | 120.2° |
| H4 | N2 | C2 | 119.4° | 119.2° |
| C4 | C3 | C5 | 109.1° | 109.0° |
| C4 | C3 | H5 | 109.0° | 109.2° |
| C3 | C4 | O2 | 120.2° | 120.1° |
| C3 | C4 | N3 | 117.0° | 119.1° |
| C5 | C3 | H5 | 108.9° | 109.5° |
| C3 | C5 | C6 | 114.4° | 109.5° |
| C3 | C5 | H6 | 108.2° | 109.5° |
| C3 | C5 | H7 | 108.2° | 109.5° |
| O2 | C4 | N3 | 122.8° | 120.7° |
| C6 | C5 | H6 | 108.2° | 109.4° |
| C6 | C5 | H7 | 108.2° | 109.5° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C5 | C6 | C8 | 120.3° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | C8 | 118.5° | 120.0° |
| C6 | C7 | C9 | 120.9° | 120.0° |
| C6 | C7 | H8 | 119.6° | 120.0° |
| C6 | C8 | C10 | 120.9° | 120.0° |
| C6 | C8 | H9 | 119.6° | 120.0° |
| C9 | C7 | H8 | 119.5° | 120.0° |
| C7 | C9 | C11 | 119.9° | 120.0° |
| C7 | C9 | H10 | 120.1° | 120.0° |
| C10 | C8 | H9 | 119.6° | 120.0° |
| C8 | C10 | C11 | 120.0° | 120.0° |
| C8 | C10 | H11 | 120.0° | 120.0° |
| C11 | C9 | H10 | 120.0° | 120.0° |
| C9 | C11 | C10 | 119.8° | 120.0° |
| C9 | C11 | H12 | 120.1° | 120.0° |
| C11 | C10 | H11 | 120.0° | 120.1° |
| C10 | C11 | H12 | 120.1° | 119.9° |
| C12 | N3 | H13 | 119.2° | 118.9° |
| N3 | C12 | C13 | 110.7° | 111.4° |
| N3 | C12 | C14 | 111.4° | 110.2° |
| N3 | C12 | H14 | 109.7° | 108.2° |
| C12 | N3 | C4 | 121.4° | 122.1° |
| H13 | N3 | C4 | 119.3° | 119.0° |
| C13 | C12 | C14 | 107.0° | 110.3° |
| C13 | C12 | H14 | 109.1° | 108.8° |
| C12 | C13 | O3 | 120.0° | 120.0° |
| C12 | C13 | N4 | 115.8° | 119.5° |
| C14 | C12 | H14 | 108.8° | 107.8° |
| C12 | C14 | S1 | 116.1° | 109.0° |
| C12 | C14 | H15 | 107.8° | 110.3° |
| C12 | C14 | H16 | 107.8° | 109.5° |
| O3 | C13 | N4 | 124.2° | 120.5° |
| S1 | C14 | H15 | 107.8° | 109.7° |
| S1 | C14 | H16 | 107.8° | 109.3° |
| C14 | S1 | S2 | 110.7° | 102.6° |
| H15 | C14 | H16 | 109.5° | 109.1° |
| C15 | N4 | H17 | 118.6° | 119.3° |
| N4 | C15 | C16 | 108.6° | 109.5° |
| N4 | C15 | C17 | 110.2° | 108.9° |
| N4 | C15 | H18 | 109.5° | 109.9° |
| C15 | N4 | C13 | 122.9° | 121.7° |
| H17 | N4 | C13 | 118.6° | 119.0° |
| C16 | C15 | C17 | 111.4° | 109.6° |
| C16 | C15 | H18 | 108.6° | 109.5° |
| C15 | C16 | O4 | 120.8° | 119.7° |
| C15 | C16 | N6 | 116.5° | 120.0° |
| C17 | C15 | H18 | 108.6° | 109.5° |
| C15 | C17 | C18 | 113.0° | 109.4° |
| C15 | C17 | H19 | 108.6° | 109.5° |
| C15 | C17 | H20 | 108.6° | 109.5° |
| O4 | C16 | N6 | 122.7° | 120.3° |
| C18 | C17 | H19 | 108.6° | 109.5° |
| C18 | C17 | H20 | 108.6° | 109.5° |
| C17 | C18 | C19 | 112.9° | 109.4° |
| C17 | C18 | H21 | 108.6° | 109.5° |
| C17 | C18 | H22 | 108.6° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| C19 | C18 | H21 | 108.6° | 109.4° |
| C19 | C18 | H22 | 108.6° | 109.4° |
| C18 | C19 | O5 | 120.7° | 120.0° |
| C18 | C19 | N5 | 116.6° | 120.0° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| O5 | C19 | N5 | 122.7° | 120.0° |
| C19 | N5 | H23 | 120.0° | 120.1° |
| C19 | N5 | H24 | 120.0° | 119.9° |
| H23 | N5 | H24 | 120.0° | 120.0° |
| C20 | N6 | H25 | 119.2° | 119.4° |
| N6 | C20 | C21 | 116.2° | 110.8° |
| N6 | C20 | C22 | 109.3° | 109.3° |
| N6 | C20 | H26 | 106.2° | 109.3° |
| C20 | N6 | C16 | 121.5° | 120.1° |
| H25 | N6 | C16 | 119.3° | 120.5° |
| C21 | C20 | C22 | 113.4° | 109.2° |
| C21 | C20 | H26 | 105.3° | 109.1° |
| C20 | C21 | O6 | 121.7° | 120.2° |
| C20 | C21 | N10 | 116.1° | 118.7° |
| C22 | C20 | H26 | 105.5° | 109.1° |
| C20 | C22 | C23 | 111.2° | 109.5° |
| C20 | C22 | H27 | 109.0° | 109.5° |
| C20 | C22 | H28 | 109.0° | 109.5° |
| O6 | C21 | N10 | 122.3° | 121.0° |
| C23 | C22 | H27 | 109.0° | 109.5° |
| C23 | C22 | H28 | 109.1° | 109.5° |
| C22 | C23 | C24 | 114.3° | 109.4° |
| C22 | C23 | H29 | 108.2° | 109.4° |
| C22 | C23 | H30 | 108.2° | 109.4° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| C24 | C23 | H29 | 108.2° | 109.5° |
| C24 | C23 | H30 | 108.2° | 109.5° |
| C23 | C24 | N7 | 108.4° | 109.5° |
| C23 | C24 | H31 | 109.7° | 109.5° |
| C23 | C24 | H32 | 109.7° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| N7 | C24 | H31 | 109.7° | 109.5° |
| N7 | C24 | H32 | 109.7° | 109.5° |
| C24 | N7 | C25 | 125.2° | 120.0° |
| C24 | N7 | H33 | 117.4° | 119.9° |
| H31 | C24 | H32 | 109.5° | 109.5° |
| C25 | N7 | H33 | 117.4° | 120.1° |
| N7 | C25 | N8 | 120.3° | 120.0° |
| N7 | C25 | N9 | 119.6° | 120.0° |
| N8 | C25 | N9 | 120.1° | 120.0° |
| C25 | N8 | H34 | 120.0° | 120.0° |
| C25 | N8 | H35 | 120.0° | 120.0° |
| C25 | N9 | H36 | 120.0° | 120.0° |
| C25 | N9 | H37 | 120.0° | 120.0° |
| H34 | N8 | H35 | 120.0° | 120.0° |
| H36 | N9 | H37 | 120.0° | 120.0° |
| C26 | N10 | H38 | 119.1° | 119.4° |
| N10 | C26 | C27 | 108.8° | 107.7° |
| N10 | C26 | C28 | 110.1° | 109.4° |
| N10 | C26 | H39 | 109.7° | 109.8° |
| C26 | N10 | C21 | 121.7° | 121.4° |
| H38 | N10 | C21 | 119.2° | 119.3° |
| C27 | C26 | C28 | 110.8° | 110.0° |
| C27 | C26 | H39 | 108.8° | 110.0° |
| C26 | C27 | O7 | 120.7° | 118.5° |
| C26 | C27 | N11 | 117.3° | 122.5° |
| C28 | C26 | H39 | 108.6° | 109.9° |
| C26 | C28 | O8 | 111.2° | 109.5° |
| C26 | C28 | H40 | 109.1° | 109.5° |
| C26 | C28 | H41 | 109.1° | 109.5° |
| O7 | C27 | N11 | 122.0° | 119.1° |
| O8 | C28 | H40 | 109.0° | 109.5° |
| O8 | C28 | H41 | 109.0° | 109.5° |
| C28 | O8 | H42 | 109.5° | 114.0° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| C29 | N11 | H43 | 120.0° | 119.7° |
| N11 | C29 | C30 | 109.4° | 111.4° |
| N11 | C29 | C31 | 112.5° | 110.3° |
| N11 | C29 | H44 | 107.1° | 108.4° |
| C29 | N11 | C27 | 119.9° | 119.0° |
| H43 | N11 | C27 | 120.0° | 121.3° |
| C30 | C29 | C31 | 115.0° | 110.4° |
| C30 | C29 | H44 | 106.3° | 108.2° |
| C29 | C30 | O9 | 120.6° | 118.9° |
| C29 | C30 | N12 | 117.0° | 122.5° |
| C31 | C29 | H44 | 105.9° | 108.0° |
| C29 | C31 | C32 | 110.6° | 109.5° |
| C29 | C31 | C33 | 112.1° | 109.5° |
| C29 | C31 | H45 | 106.2° | 109.5° |
| O9 | C30 | N12 | 122.2° | 118.6° |
| C32 | C31 | C33 | 114.3° | 109.5° |
| C32 | C31 | H45 | 106.6° | 109.5° |
| C31 | C32 | C34 | 113.7° | 109.5° |
| C31 | C32 | H46 | 108.4° | 109.5° |
| C31 | C32 | H47 | 108.4° | 109.5° |
| C33 | C31 | H45 | 106.5° | 109.5° |
| C31 | C33 | H48 | 109.5° | 109.4° |
| C31 | C33 | H49 | 109.5° | 109.5° |
| C31 | C33 | H50 | 109.5° | 109.5° |
| C34 | C32 | H46 | 108.4° | 109.4° |
| C34 | C32 | H47 | 108.4° | 109.5° |
| C32 | C34 | H51 | 109.5° | 109.5° |
| C32 | C34 | H52 | 109.5° | 109.5° |
| C32 | C34 | H53 | 109.5° | 109.5° |
| H46 | C32 | H47 | 109.4° | 109.5° |
| H48 | C33 | H49 | 109.4° | 109.5° |
| H48 | C33 | H50 | 109.5° | 109.5° |
| H49 | C33 | H50 | 109.5° | 109.5° |
| H51 | C34 | H52 | 109.5° | 109.5° |
| H51 | C34 | H53 | 109.5° | 109.4° |
| H52 | C34 | H53 | 109.5° | 109.5° |
| C35 | N12 | C39 | 112.0° | 107.2° |
| N12 | C35 | C36 | 112.1° | 111.3° |
| N12 | C35 | C37 | 103.2° | 107.2° |
| N12 | C35 | H54 | 110.8° | 107.9° |
| C35 | N12 | C30 | 126.9° | 123.9° |
| N12 | C39 | C38 | 103.4° | 105.7° |
| N12 | C39 | H59 | 111.0° | 111.9° |
| N12 | C39 | H60 | 111.0° | 109.8° |
| C39 | N12 | C30 | 121.0° | 129.0° |
| C36 | C35 | C37 | 110.7° | 112.4° |
| C36 | C35 | H54 | 110.0° | 109.5° |
| C35 | C36 | O10 | 120.6° | 118.3° |
| C35 | C36 | N13 | 116.8° | 123.7° |
| C37 | C35 | H54 | 109.9° | 108.5° |
| C35 | C37 | C38 | 104.4° | 105.8° |
| C35 | C37 | H55 | 110.7° | 110.7° |
| C35 | C37 | H56 | 110.7° | 110.1° |
| O10 | C36 | N13 | 122.6° | 118.0° |
| C38 | C37 | H55 | 110.7° | 109.7° |
| C38 | C37 | H56 | 110.7° | 109.9° |
| C37 | C38 | C39 | 106.1° | 104.7° |
| C37 | C38 | H57 | 110.3° | 110.4° |
| C37 | C38 | H58 | 110.3° | 110.2° |
| H55 | C37 | H56 | 109.5° | 110.5° |
| C39 | C38 | H57 | 110.3° | 110.3° |
| C39 | C38 | H58 | 110.3° | 110.0° |
| C38 | C39 | H59 | 110.9° | 109.8° |
| C38 | C39 | H60 | 111.0° | 109.2° |
| H57 | C38 | H58 | 109.5° | 111.0° |
| H59 | C39 | H60 | 109.5° | 110.3° |
| C40 | N13 | C44 | 112.1° | 108.4° |
| N13 | C40 | C41 | 111.8° | 111.9° |
| N13 | C40 | C42 | 102.9° | 106.8° |
| N13 | C40 | H61 | 111.2° | 110.4° |
| C40 | N13 | C36 | 120.9° | 125.7° |
| N13 | C44 | C43 | 103.3° | 108.1° |
| N13 | C44 | H66 | 111.0° | 110.1° |
| N13 | C44 | H67 | 111.0° | 109.8° |
| C44 | N13 | C36 | 127.0° | 125.9° |
| C41 | C40 | C42 | 110.1° | 107.1° |
| C41 | C40 | H61 | 110.4° | 110.9° |
| C40 | C41 | O11 | 120.5° | 117.4° |
| C40 | C41 | N14 | 116.1° | 119.0° |
| C42 | C40 | H61 | 110.3° | 109.5° |
| C40 | C42 | C43 | 103.9° | 104.2° |
| C40 | C42 | H62 | 110.8° | 109.8° |
| C40 | C42 | H63 | 110.8° | 110.8° |
| O11 | C41 | N14 | 123.5° | 123.6° |
| C43 | C42 | H62 | 110.8° | 110.1° |
| C43 | C42 | H63 | 110.8° | 111.0° |
| C42 | C43 | C44 | 105.3° | 105.8° |
| C42 | C43 | H64 | 110.5° | 109.9° |
| C42 | C43 | H65 | 110.5° | 110.4° |
| H62 | C42 | H63 | 109.5° | 110.9° |
| C44 | C43 | H64 | 110.5° | 109.7° |
| C44 | C43 | H65 | 110.5° | 110.6° |
| C43 | C44 | H66 | 111.0° | 109.8° |
| C43 | C44 | H67 | 111.0° | 109.2° |
| H64 | C43 | H65 | 109.5° | 110.3° |
| H66 | C44 | H67 | 109.5° | 109.9° |
| C45 | N14 | H68 | 119.2° | 116.8° |
| N14 | C45 | C46 | 106.6° | 111.8° |
| N14 | C45 | C47 | 111.4° | 111.9° |
| N14 | C45 | H69 | 110.2° | 108.9° |
| C45 | N14 | C41 | 121.7° | 127.2° |
| H68 | N14 | C41 | 119.2° | 116.0° |
| C46 | C45 | C47 | 110.5° | 107.7° |
| C46 | C45 | H69 | 109.2° | 107.9° |
| C45 | C46 | O12 | 120.6° | 118.0° |
| C45 | C46 | N15 | 116.3° | 123.0° |
| C47 | C45 | H69 | 109.0° | 108.5° |
| C45 | C47 | C48 | 110.3° | 109.5° |
| C45 | C47 | C49 | 110.5° | 109.5° |
| C45 | C47 | H70 | 108.0° | 109.5° |
| O12 | C46 | N15 | 123.1° | 119.0° |
| C48 | C47 | C49 | 111.4° | 109.5° |
| C48 | C47 | H70 | 108.1° | 109.5° |
| C47 | C48 | C50 | 113.9° | 109.5° |
| C47 | C48 | H71 | 108.3° | 109.5° |
| C47 | C48 | H72 | 108.3° | 109.5° |
| C49 | C47 | H70 | 108.3° | 109.4° |
| C47 | C49 | H73 | 109.5° | 109.5° |
| C47 | C49 | H74 | 109.5° | 109.4° |
| C47 | C49 | H75 | 109.5° | 109.4° |
| C50 | C48 | H71 | 108.3° | 109.5° |
| C50 | C48 | H72 | 108.4° | 109.5° |
| C48 | C50 | H76 | 109.5° | 109.5° |
| C48 | C50 | H77 | 109.5° | 109.5° |
| C48 | C50 | H78 | 109.5° | 109.5° |
| H71 | C48 | H72 | 109.5° | 109.5° |
| H73 | C49 | H74 | 109.4° | 109.5° |
| H73 | C49 | H75 | 109.4° | 109.5° |
| H74 | C49 | H75 | 109.5° | 109.6° |
| H76 | C50 | H77 | 109.5° | 109.5° |
| H76 | C50 | H78 | 109.4° | 109.5° |
| H77 | C50 | H78 | 109.5° | 109.4° |
| C51 | N15 | H79 | 119.3° | 121.1° |
| N15 | C51 | C52 | 112.5° | 112.1° |
| N15 | C51 | C53 | 110.7° | 109.4° |
| N15 | C51 | H80 | 108.1° | 108.6° |
| C51 | N15 | C46 | 121.3° | 118.0° |
| H79 | N15 | C46 | 119.3° | 120.8° |
| C52 | C51 | C53 | 110.9° | 110.1° |
| C52 | C51 | H80 | 107.3° | 107.9° |
| C51 | C52 | O13 | 121.5° | 120.8° |
| C51 | C52 | N16 | 115.2° | 119.1° |
| C53 | C51 | H80 | 107.2° | 108.6° |
| C51 | C53 | S2 | 114.2° | 109.4° |
| C51 | C53 | H81 | 108.3° | 109.4° |
| C51 | C53 | H82 | 108.3° | 109.6° |
| O13 | C52 | N16 | 123.2° | 120.1° |
| S2 | C53 | H81 | 108.3° | 109.7° |
| S2 | C53 | H82 | 108.3° | 109.5° |
| C53 | S2 | S1 | 103.8° | 102.7° |
| H81 | C53 | H82 | 109.5° | 109.2° |
| C54 | N16 | H83 | 119.0° | 118.4° |
| N16 | C54 | C55 | 109.9° | 110.8° |
| N16 | C54 | C56 | 109.0° | 107.8° |
| N16 | C54 | H84 | 109.3° | 109.2° |
| C54 | N16 | C52 | 121.9° | 121.6° |
| H83 | N16 | C52 | 119.0° | 120.0° |
| C55 | C54 | C56 | 111.9° | 109.7° |
| C55 | C54 | H84 | 108.3° | 110.0° |
| C54 | C55 | O14 | 119.9° | 119.8° |
| C54 | C55 | N17 | 117.4° | 120.4° |
| C56 | C54 | H84 | 108.3° | 109.3° |
| C54 | C56 | C57 | 113.5° | 109.5° |
| C54 | C56 | H85 | 108.4° | 109.5° |
| C54 | C56 | H86 | 108.5° | 109.4° |
| O14 | C55 | N17 | 122.8° | 119.8° |
| C57 | C56 | H85 | 108.4° | 109.5° |
| C57 | C56 | H86 | 108.4° | 109.5° |
| C56 | C57 | C58 | 120.6° | 120.0° |
| C56 | C57 | C59 | 120.6° | 120.0° |
| H85 | C56 | H86 | 109.5° | 109.5° |
| C58 | C57 | C59 | 118.8° | 120.0° |
| C57 | C58 | C60 | 120.8° | 120.0° |
| C57 | C58 | H87 | 119.6° | 120.0° |
| C57 | C59 | C61 | 120.7° | 120.0° |
| C57 | C59 | H88 | 119.6° | 120.0° |
| C60 | C58 | H87 | 119.6° | 120.0° |
| C58 | C60 | C62 | 119.9° | 120.0° |
| C58 | C60 | H89 | 120.0° | 120.0° |
| C61 | C59 | H88 | 119.6° | 119.9° |
| C59 | C61 | C62 | 119.9° | 120.0° |
| C59 | C61 | H90 | 120.0° | 120.0° |
| C62 | C60 | H89 | 120.1° | 120.0° |
| C60 | C62 | C61 | 119.8° | 120.0° |
| C60 | C62 | H91 | 120.1° | 120.0° |
| C62 | C61 | H90 | 120.0° | 120.0° |
| C61 | C62 | H91 | 120.1° | 120.0° |
| C63 | N17 | C67 | 111.6° | 108.4° |
| N17 | C63 | C64 | 114.6° | 110.7° |
| N17 | C63 | C65 | 103.0° | 107.1° |
| N17 | C63 | H92 | 110.4° | 110.7° |
| C63 | N17 | C55 | 123.7° | 125.9° |
| N17 | C67 | C66 | 103.6° | 107.9° |
| N17 | C67 | H97 | 110.9° | 110.2° |
| N17 | C67 | H98 | 110.9° | 109.7° |
| C67 | N17 | C55 | 124.7° | 125.6° |
| C64 | C63 | C65 | 109.6° | 108.5° |
| C64 | C63 | H92 | 109.5° | 109.9° |
| C63 | C64 | O15 | 119.3° | 120.3° |
| C63 | C64 | N18 | 117.5° | 117.4° |
| C65 | C63 | H92 | 109.6° | 109.8° |
| C63 | C65 | C66 | 104.3° | 104.6° |
| C63 | C65 | H93 | 110.7° | 110.6° |
| C63 | C65 | H94 | 110.7° | 110.5° |
| O15 | C64 | N18 | 123.1° | 122.3° |
| C66 | C65 | H93 | 110.7° | 110.2° |
| C66 | C65 | H94 | 110.8° | 110.4° |
| C65 | C66 | C67 | 106.0° | 106.4° |
| C65 | C66 | H95 | 110.3° | 110.0° |
| C65 | C66 | H96 | 110.3° | 110.4° |
| H93 | C65 | H94 | 109.5° | 110.4° |
| C67 | C66 | H95 | 110.4° | 109.7° |
| C67 | C66 | H96 | 110.3° | 110.3° |
| C66 | C67 | H97 | 110.9° | 109.9° |
| C66 | C67 | H98 | 110.9° | 109.1° |
| H95 | C66 | H96 | 109.4° | 110.1° |
| H97 | C67 | H98 | 109.5° | 109.9° |
| C68 | N18 | H99 | 119.3° | 118.3° |
| N18 | C68 | C69 | 112.8° | 111.9° |
| N18 | C68 | C70 | 111.0° | 110.2° |
| N18 | C68 | H100 | 108.1° | 108.1° |
| C68 | N18 | C64 | 121.4° | 123.5° |
| H99 | N18 | C64 | 119.3° | 118.2° |
| C69 | C68 | C70 | 110.2° | 110.5° |
| C69 | C68 | H100 | 107.3° | 108.0° |
| C68 | C69 | O16 | 120.7° | 119.2° |
| C68 | C69 | N1 | 119.1° | 122.0° |
| C70 | C68 | H100 | 107.2° | 108.0° |
| C68 | C70 | C71 | 112.9° | 109.5° |
| C68 | C70 | H101 | 108.6° | 109.5° |
| C68 | C70 | H102 | 108.6° | 109.5° |
| O16 | C69 | N1 | 119.5° | 118.8° |
| C71 | C70 | H101 | 108.6° | 109.5° |
| C71 | C70 | H102 | 108.6° | 109.4° |
| C70 | C71 | O17 | 119.1° | 120.0° |
| C70 | C71 | O18 | 118.2° | 120.0° |
| H101 | C70 | H102 | 109.5° | 109.5° |
| O17 | C71 | O18 | 122.7° | 120.0° |
| C71 | O18 | H103 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C69 | 180.0° | 179.1° |
| N1 | C1 | C2 | H2 | 120.5° | 119.4° |
| N1 | C1 | C2 | H3 | 120.6° | 120.4° |
| N1 | C1 | H2 | H3 | 118.2° | 119.9° |
| N1 | C1 | C2 | O1 | 176.6° | 70.5° |
| C1 | N1 | C69 | C68 | 177.7° | 175.4° |
| C1 | N1 | C69 | O16 | 7.0° | 5.2° |
| N1 | C1 | C2 | N2 | 3.2° | 109.5° |
| H1 | N1 | C1 | C2 | 93.3° | 21.7° |
| H1 | N1 | C1 | H2 | 27.3° | 141.1° |
| H1 | N1 | C1 | H3 | 146.1° | 98.9° |
| H1 | N1 | C69 | C68 | 2.3° | 5.5° |
| H1 | N1 | C69 | O16 | 173.0° | 173.9° |
| C2 | C1 | H2 | H3 | 118.3° | 120.3° |
| C1 | C2 | O1 | N2 | 179.8° | 180.0° |
| C1 | C2 | N2 | C3 | 176.8° | 178.2° |
| C1 | C2 | N2 | H4 | 3.2° | 2.6° |
| C2 | C1 | N1 | C69 | 86.7° | 157.4° |
| H2 | C1 | C2 | O1 | 62.8° | 170.1° |
| H2 | C1 | N1 | C69 | 152.7° | 38.0° |
| H2 | C1 | C2 | N2 | 117.4° | 9.9° |
| H3 | C1 | C2 | O1 | 56.1° | 49.9° |
| H3 | C1 | N1 | C69 | 33.9° | 81.9° |
| H3 | C1 | C2 | N2 | 123.7° | 130.1° |
| O1 | C2 | N2 | C3 | 3.4° | 1.8° |
| O1 | C2 | N2 | H4 | 176.6° | 177.4° |
| C3 | N2 | H4 | C2 | 180.0° | 179.2° |
| N2 | C3 | C4 | C5 | 121.5° | 120.1° |
| N2 | C3 | C4 | H5 | 119.8° | 120.3° |
| N2 | C3 | C5 | H5 | 121.2° | 120.5° |
| N2 | C3 | C4 | O2 | 42.8° | 5.3° |
| N2 | C3 | C5 | C6 | 64.5° | 65.0° |
| N2 | C3 | C5 | H6 | 56.2° | 55.0° |
| N2 | C3 | C5 | H7 | 174.8° | 175.0° |
| N2 | C3 | C4 | N3 | 136.7° | 174.2° |
| H4 | N2 | C3 | C4 | 87.0° | 19.1° |
| H4 | N2 | C3 | C5 | 33.1° | 100.6° |
| H4 | N2 | C3 | H5 | 153.8° | 139.0° |
| C4 | C3 | C5 | H5 | 118.8° | 119.4° |
| C3 | C4 | O2 | N3 | 179.5° | 179.4° |
| C4 | C3 | C5 | C6 | 175.6° | 174.9° |
| C4 | C3 | C5 | H6 | 63.8° | 65.1° |
| C4 | C3 | C5 | H7 | 54.9° | 54.9° |
| C3 | C4 | N3 | C12 | 177.6° | 171.9° |
| C3 | C4 | N3 | H13 | 2.4° | 8.8° |
| C4 | C3 | N2 | C2 | 93.0° | 161.8° |
| C5 | C3 | C4 | O2 | 78.6° | 114.8° |
| C3 | C5 | C6 | H6 | 120.7° | 120.0° |
| C3 | C5 | C6 | H7 | 120.7° | 120.0° |
| C3 | C5 | H6 | H7 | 117.8° | 120.0° |
| C3 | C5 | C6 | C7 | 10.1° | 89.9° |
| C3 | C5 | C6 | C8 | 170.9° | 90.3° |
| C5 | C3 | N2 | C2 | 146.9° | 78.5° |
| C5 | C3 | C4 | N3 | 101.8° | 65.8° |
| H5 | C3 | C4 | O2 | 162.6° | 125.6° |
| H5 | C3 | C5 | C6 | 56.7° | 55.5° |
| H5 | C3 | C5 | H6 | 177.4° | 175.5° |
| H5 | C3 | C5 | H7 | 64.0° | 64.5° |
| H5 | C3 | N2 | C2 | 26.2° | 41.8° |
| H5 | C3 | C4 | N3 | 16.9° | 53.9° |
| O2 | C4 | N3 | C12 | 2.8° | 8.7° |
| O2 | C4 | N3 | H13 | 177.2° | 170.7° |
| C6 | C5 | H6 | H7 | 117.8° | 120.0° |
| C5 | C6 | C7 | C8 | 179.1° | 179.8° |
| C5 | C6 | C7 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | H8 | 0.1° | 0.1° |
| C5 | C6 | C8 | C10 | 179.9° | 180.0° |
| C5 | C6 | C8 | H9 | 0.1° | 0.0° |
| H6 | C5 | C6 | C7 | 130.8° | 30.1° |
| H6 | C5 | C6 | C8 | 50.2° | 149.7° |
| H7 | C5 | C6 | C7 | 110.6° | 150.0° |
| H7 | C5 | C6 | C8 | 68.4° | 29.7° |
| C6 | C7 | C9 | H8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C10 | 0.8° | 0.3° |
| C7 | C6 | C8 | H9 | 179.2° | 179.7° |
| C6 | C7 | C9 | C11 | 0.6° | 0.1° |
| C6 | C7 | C9 | H10 | 179.5° | 180.0° |
| C8 | C6 | C7 | C9 | 1.0° | 0.2° |
| C8 | C6 | C7 | H8 | 179.0° | 179.7° |
| C6 | C8 | C10 | H9 | 180.0° | 180.0° |
| C6 | C8 | C10 | C11 | 0.2° | 0.1° |
| C6 | C8 | C10 | H11 | 179.8° | 180.0° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C7 | C9 | C11 | C10 | 0.0° | 0.3° |
| C7 | C9 | C11 | H12 | 180.0° | 179.9° |
| H8 | C7 | C9 | C11 | 179.4° | 179.9° |
| H8 | C7 | C9 | H10 | 0.5° | 0.1° |
| C8 | C10 | C11 | C9 | 0.2° | 0.2° |
| C8 | C10 | C11 | H11 | 180.0° | 179.9° |
| C8 | C10 | C11 | H12 | 179.8° | 180.0° |
| H9 | C8 | C10 | C11 | 179.8° | 179.9° |
| H9 | C8 | C10 | H11 | 0.2° | 0.0° |
| C9 | C11 | C10 | H12 | 180.0° | 179.8° |
| C9 | C11 | C10 | H11 | 179.8° | 179.7° |
| H10 | C9 | C11 | C10 | 179.9° | 179.8° |
| H10 | C9 | C11 | H12 | 0.0° | 0.1° |
| H11 | C10 | C11 | H12 | 0.2° | 0.1° |
| C12 | N3 | H13 | C4 | 180.0° | 179.4° |
| N3 | C12 | C13 | C14 | 121.6° | 122.7° |
| N3 | C12 | C13 | H14 | 120.9° | 119.2° |
| N3 | C12 | C14 | H14 | 121.1° | 117.9° |
| N3 | C12 | C13 | O3 | 52.0° | 0.3° |
| N3 | C12 | C14 | S1 | 68.0° | 50.6° |
| N3 | C12 | C14 | H15 | 53.0° | 69.8° |
| N3 | C12 | C14 | H16 | 171.1° | 170.2° |
| N3 | C12 | C13 | N4 | 129.4° | 179.9° |
| H13 | N3 | C12 | C13 | 48.6° | 103.8° |
| H13 | N3 | C12 | C14 | 70.4° | 133.5° |
| H13 | N3 | C12 | H14 | 169.1° | 15.8° |
| C13 | C12 | C14 | H14 | 117.8° | 118.7° |
| C12 | C13 | O3 | N4 | 178.5° | 179.6° |
| C13 | C12 | C14 | S1 | 170.9° | 174.1° |
| C13 | C12 | C14 | H15 | 68.2° | 53.6° |
| C13 | C12 | C14 | H16 | 49.9° | 66.4° |
| C12 | C13 | N4 | C15 | 166.4° | 178.8° |
| C12 | C13 | N4 | H17 | 13.6° | 1.5° |
| C13 | C12 | N3 | C4 | 131.4° | 75.6° |
| C14 | C12 | C13 | O3 | 69.5° | 123.0° |
| C12 | C14 | S1 | H15 | 121.0° | 120.8° |
| C12 | C14 | S1 | H16 | 121.0° | 119.6° |
| C12 | C14 | H15 | H16 | 117.0° | 120.2° |
| C14 | C12 | N3 | C4 | 109.6° | 47.2° |
| C14 | C12 | C13 | N4 | 109.1° | 57.3° |
| C12 | C14 | S1 | S2 | 95.3° | 146.1° |
| H14 | C12 | C13 | O3 | 172.9° | 118.9° |
| H14 | C12 | C14 | S1 | 53.1° | 67.3° |
| H14 | C12 | C14 | H15 | 174.1° | 172.2° |
| H14 | C12 | C14 | H16 | 67.9° | 52.3° |
| H14 | C12 | N3 | C4 | 10.9° | 164.8° |
| H14 | C12 | C13 | N4 | 8.5° | 60.7° |
| O3 | C13 | N4 | C15 | 12.1° | 0.8° |
| O3 | C13 | N4 | H17 | 167.9° | 178.9° |
| S1 | C14 | H15 | H16 | 117.0° | 119.7° |
| C14 | S1 | S2 | C53 | 109.0° | 103.3° |
| H15 | C14 | S1 | S2 | 143.7° | 93.1° |
| H16 | C14 | S1 | S2 | 25.6° | 26.4° |
| C15 | N4 | H17 | C13 | 180.0° | 179.7° |
| N4 | C15 | C16 | C17 | 121.6° | 119.3° |
| N4 | C15 | C16 | H18 | 118.9° | 120.6° |
| N4 | C15 | C17 | H18 | 119.9° | 120.2° |
| N4 | C15 | C16 | O4 | 49.6° | 9.7° |
| N4 | C15 | C17 | C18 | 68.1° | 65.0° |
| N4 | C15 | C17 | H19 | 52.5° | 55.0° |
| N4 | C15 | C17 | H20 | 171.4° | 175.0° |
| N4 | C15 | C16 | N6 | 130.0° | 170.3° |
| H17 | N4 | C15 | C16 | 108.9° | 64.0° |
| H17 | N4 | C15 | C17 | 13.4° | 55.7° |
| H17 | N4 | C15 | H18 | 132.8° | 175.7° |
| C16 | C15 | C17 | H18 | 119.5° | 120.1° |
| C15 | C16 | O4 | N6 | 179.7° | 180.0° |
| C16 | C15 | C17 | C18 | 171.4° | 175.3° |
| C16 | C15 | C17 | H19 | 68.1° | 64.7° |
| C16 | C15 | C17 | H20 | 50.9° | 55.3° |
| C15 | C16 | N6 | C20 | 161.9° | 176.2° |
| C15 | C16 | N6 | H25 | 18.1° | 2.8° |
| C16 | C15 | N4 | C13 | 71.1° | 115.7° |
| C17 | C15 | C16 | O4 | 71.9° | 129.0° |
| C15 | C17 | C18 | H19 | 120.5° | 120.0° |
| C15 | C17 | C18 | H20 | 120.5° | 120.0° |
| C15 | C17 | H19 | H20 | 118.4° | 120.0° |
| C15 | C17 | C18 | C19 | 172.4° | 180.0° |
| C15 | C17 | C18 | H21 | 67.0° | 60.0° |
| C15 | C17 | C18 | H22 | 51.9° | 60.0° |
| C17 | C15 | N4 | C13 | 166.6° | 124.6° |
| C17 | C15 | C16 | N6 | 108.4° | 51.0° |
| H18 | C15 | C16 | O4 | 168.6° | 110.9° |
| H18 | C15 | C17 | C18 | 51.9° | 55.2° |
| H18 | C15 | C17 | H19 | 172.4° | 175.1° |
| H18 | C15 | C17 | H20 | 68.6° | 64.8° |
| H18 | C15 | N4 | C13 | 47.2° | 4.6° |
| H18 | C15 | C16 | N6 | 11.1° | 69.1° |
| O4 | C16 | N6 | C20 | 17.8° | 3.9° |
| O4 | C16 | N6 | H25 | 162.2° | 177.2° |
| C18 | C17 | H19 | H20 | 118.4° | 120.1° |
| C17 | C18 | C19 | H21 | 120.5° | 120.0° |
| C17 | C18 | C19 | H22 | 120.5° | 120.0° |
| C17 | C18 | H21 | H22 | 118.5° | 120.1° |
| C17 | C18 | C19 | O5 | 44.1° | 0.0° |
| C17 | C18 | C19 | N5 | 134.9° | 180.0° |
| H19 | C17 | C18 | C19 | 51.9° | 60.1° |
| H19 | C17 | C18 | H21 | 172.4° | NaN° |
| H19 | C17 | C18 | H22 | 68.6° | 59.9° |
| H20 | C17 | C18 | C19 | 67.0° | 60.0° |
| H20 | C17 | C18 | H21 | 53.5° | 59.9° |
| H20 | C17 | C18 | H22 | 172.5° | 180.0° |
| C19 | C18 | H21 | H22 | 118.4° | 120.0° |
| C18 | C19 | O5 | N5 | 178.9° | 180.0° |
| C18 | C19 | N5 | H23 | 179.0° | 0.0° |
| C18 | C19 | N5 | H24 | 1.0° | 180.0° |
| H21 | C18 | C19 | O5 | 164.7° | 120.0° |
| H21 | C18 | C19 | N5 | 14.3° | 60.0° |
| H22 | C18 | C19 | O5 | 76.4° | 120.0° |
| H22 | C18 | C19 | N5 | 104.6° | 60.0° |
| O5 | C19 | N5 | H23 | 0.0° | 180.0° |
| O5 | C19 | N5 | H24 | 180.0° | 0.0° |
| C19 | N5 | H23 | H24 | 180.0° | 180.0° |
| C20 | N6 | H25 | C16 | 180.0° | 179.0° |
| N6 | C20 | C21 | C22 | 127.9° | 120.4° |
| N6 | C20 | C21 | H26 | 117.3° | 120.4° |
| N6 | C20 | C22 | H26 | 113.8° | 119.5° |
| N6 | C20 | C21 | O6 | 140.0° | 38.7° |
| N6 | C20 | C22 | C23 | 73.4° | 65.0° |
| N6 | C20 | C22 | H27 | 46.9° | 55.0° |
| N6 | C20 | C22 | H28 | 166.4° | 175.0° |
| N6 | C20 | C21 | N10 | 38.8° | 141.7° |
| H25 | N6 | C20 | C21 | 89.9° | 108.3° |
| H25 | N6 | C20 | C22 | 40.0° | 12.1° |
| H25 | N6 | C20 | H26 | 153.3° | 131.5° |
| C21 | C20 | C22 | H26 | 114.8° | 119.2° |
| C20 | C21 | O6 | N10 | 178.7° | 179.6° |
| C21 | C20 | C22 | C23 | 155.3° | 173.7° |
| C21 | C20 | C22 | H27 | 84.5° | 66.3° |
| C21 | C20 | C22 | H28 | 35.0° | 53.7° |
| C20 | C21 | N10 | C26 | 167.0° | 177.5° |
| C20 | C21 | N10 | H38 | 13.0° | 2.5° |
| C21 | C20 | N6 | C16 | 90.1° | 72.8° |
| C22 | C20 | C21 | O6 | 12.1° | 81.7° |
| C20 | C22 | C23 | H27 | 120.2° | 120.0° |
| C20 | C22 | C23 | H28 | 120.2° | 120.0° |
| C20 | C22 | H27 | H28 | 119.2° | 120.0° |
| C20 | C22 | C23 | C24 | 169.7° | 180.0° |
| C20 | C22 | C23 | H29 | 69.6° | 60.0° |
| C20 | C22 | C23 | H30 | 49.0° | 60.0° |
| C22 | C20 | N6 | C16 | 140.0° | 166.8° |
| C22 | C20 | C21 | N10 | 166.7° | 97.9° |
| H26 | C20 | C21 | O6 | 102.7° | 159.0° |
| H26 | C20 | C22 | C23 | 40.5° | 54.5° |
| H26 | C20 | C22 | H27 | 160.7° | 174.5° |
| H26 | C20 | C22 | H28 | 79.8° | 65.5° |
| H26 | C20 | N6 | C16 | 26.7° | 47.5° |
| H26 | C20 | C21 | N10 | 78.5° | 21.3° |
| O6 | C21 | N10 | C26 | 14.2° | 2.1° |
| O6 | C21 | N10 | H38 | 165.8° | 177.9° |
| C23 | C22 | H27 | H28 | 119.2° | 120.0° |
| C22 | C23 | C24 | H29 | 120.7° | 120.0° |
| C22 | C23 | C24 | H30 | 120.7° | 119.9° |
| C22 | C23 | H29 | H30 | 117.8° | 120.0° |
| C22 | C23 | C24 | N7 | 171.1° | 180.0° |
| C22 | C23 | C24 | H31 | 69.1° | 60.0° |
| C22 | C23 | C24 | H32 | 51.2° | 60.0° |
| H27 | C22 | C23 | C24 | 49.5° | 60.0° |
| H27 | C22 | C23 | H29 | 170.2° | 180.0° |
| H27 | C22 | C23 | H30 | 71.2° | 60.0° |
| H28 | C22 | C23 | C24 | 70.1° | 60.0° |
| H28 | C22 | C23 | H29 | 50.6° | 60.0° |
| H28 | C22 | C23 | H30 | 169.2° | 180.0° |
| C24 | C23 | H29 | H30 | 117.8° | 120.1° |
| C23 | C24 | N7 | H31 | 119.8° | 120.0° |
| C23 | C24 | N7 | H32 | 119.9° | 120.0° |
| C23 | C24 | H31 | H32 | 120.5° | 120.0° |
| C23 | C24 | N7 | C25 | 179.5° | 180.0° |
| C23 | C24 | N7 | H33 | 0.5° | 0.0° |
| H29 | C23 | C24 | N7 | 50.4° | 60.1° |
| H29 | C23 | C24 | H31 | 170.2° | 180.0° |
| H29 | C23 | C24 | H32 | 69.4° | 59.9° |
| H30 | C23 | C24 | N7 | 68.2° | 60.1° |
| H30 | C23 | C24 | H31 | 51.6° | 59.9° |
| H30 | C23 | C24 | H32 | 171.9° | 180.0° |
| N7 | C24 | H31 | H32 | 120.5° | 120.0° |
| C24 | N7 | C25 | H33 | 180.0° | 180.0° |
| C24 | N7 | C25 | N8 | 0.2° | 0.0° |
| C24 | N7 | C25 | N9 | 179.9° | 180.0° |
| H31 | C24 | N7 | C25 | 60.7° | 60.0° |
| H31 | C24 | N7 | H33 | 119.3° | 120.0° |
| H32 | C24 | N7 | C25 | 59.7° | 60.0° |
| H32 | C24 | N7 | H33 | 120.3° | 120.0° |
| N7 | C25 | N8 | N9 | 179.9° | 180.0° |
| N7 | C25 | N8 | H34 | 179.9° | 0.0° |
| N7 | C25 | N8 | H35 | 0.1° | 180.0° |
| N7 | C25 | N9 | H36 | 179.9° | 180.0° |
| N7 | C25 | N9 | H37 | 0.0° | 0.0° |
| H33 | N7 | C25 | N8 | 179.8° | 180.0° |
| H33 | N7 | C25 | N9 | 0.1° | 0.0° |
| C25 | N8 | H34 | H35 | 180.0° | 180.0° |
| N8 | C25 | N9 | H36 | 0.0° | 0.0° |
| N8 | C25 | N9 | H37 | 180.0° | 180.0° |
| N9 | C25 | N8 | H34 | 0.0° | 180.0° |
| N9 | C25 | N8 | H35 | 180.0° | 0.0° |
| C25 | N9 | H36 | H37 | 180.0° | 179.9° |
| C26 | N10 | H38 | C21 | 180.0° | 180.0° |
| N10 | C26 | C27 | C28 | 121.2° | 119.2° |
| N10 | C26 | C27 | H39 | 119.4° | 119.6° |
| N10 | C26 | C28 | H39 | 120.1° | 120.6° |
| N10 | C26 | C27 | O7 | 4.3° | 23.0° |
| N10 | C26 | C28 | O8 | 53.4° | 65.0° |
| N10 | C26 | C28 | H40 | 173.7° | 55.0° |
| N10 | C26 | C28 | H41 | 66.9° | 175.0° |
| N10 | C26 | C27 | N11 | 174.9° | 157.9° |
| H38 | N10 | C26 | C27 | 105.8° | 24.3° |
| H38 | N10 | C26 | C28 | 15.8° | 95.3° |
| H38 | N10 | C26 | H39 | 135.3° | 144.1° |
| C27 | C26 | C28 | H39 | 119.5° | 121.3° |
| C26 | C27 | O7 | N11 | 179.2° | 179.2° |
| C27 | C26 | C28 | O8 | 67.0° | 176.9° |
| C27 | C26 | C28 | H40 | 53.3° | 63.2° |
| C27 | C26 | C28 | H41 | 172.7° | 56.8° |
| C26 | C27 | N11 | C29 | 170.9° | 169.9° |
| C26 | C27 | N11 | H43 | 9.1° | 11.3° |
| C27 | C26 | N10 | C21 | 74.1° | 155.7° |
| C28 | C26 | C27 | O7 | 116.9° | 142.1° |
| C26 | C28 | O8 | H40 | 120.3° | 120.0° |
| C26 | C28 | O8 | H41 | 120.3° | 120.0° |
| C26 | C28 | H40 | H41 | 119.2° | 120.0° |
| C26 | C28 | O8 | H42 | 77.8° | 180.0° |
| C28 | C26 | N10 | C21 | 164.3° | 84.7° |
| C28 | C26 | C27 | N11 | 63.9° | 38.7° |
| H39 | C26 | C27 | O7 | 123.7° | 96.7° |
| H39 | C26 | C28 | O8 | 173.5° | 55.6° |
| H39 | C26 | C28 | H40 | 66.2° | 175.6° |
| H39 | C26 | C28 | H41 | 53.3° | 64.5° |
| H39 | C26 | N10 | C21 | 44.8° | 35.9° |
| H39 | C26 | C27 | N11 | 55.5° | 82.5° |
| O7 | C27 | N11 | C29 | 9.9° | 11.0° |
| O7 | C27 | N11 | H43 | 170.1° | 167.9° |
| O8 | C28 | H40 | H41 | 119.2° | 120.0° |
| H40 | C28 | O8 | H42 | 42.5° | 60.0° |
| H41 | C28 | O8 | H42 | 161.9° | 60.0° |
| C29 | N11 | H43 | C27 | 180.0° | 178.8° |
| N11 | C29 | C30 | C31 | 127.8° | 122.9° |
| N11 | C29 | C30 | H44 | 115.4° | 119.1° |
| N11 | C29 | C31 | H44 | 116.7° | 118.3° |
| N11 | C29 | C30 | O9 | 60.2° | 123.2° |
| N11 | C29 | C31 | C32 | 160.0° | 60.0° |
| N11 | C29 | C31 | C33 | 71.2° | 180.0° |
| N11 | C29 | C31 | H45 | 44.7° | 60.0° |
| N11 | C29 | C30 | N12 | 115.6° | 57.0° |
| H43 | N11 | C29 | C30 | 49.9° | 50.9° |
| H43 | N11 | C29 | C31 | 79.3° | 72.1° |
| H43 | N11 | C29 | H44 | 164.7° | 169.9° |
| C30 | C29 | C31 | H44 | 117.1° | 118.1° |
| C29 | C30 | O9 | N12 | 175.6° | 179.8° |
| C30 | C29 | C31 | C32 | 73.8° | 176.4° |
| C30 | C29 | C31 | C33 | 55.0° | 56.4° |
| C30 | C29 | C31 | H45 | 170.9° | 63.6° |
| C29 | C30 | N12 | C35 | 2.7° | 175.2° |
| C29 | C30 | N12 | C39 | 178.3° | 4.3° |
| C30 | C29 | N11 | C27 | 130.1° | 130.2° |
| C31 | C29 | C30 | O9 | 67.6° | 113.9° |
| C29 | C31 | C32 | C33 | 127.5° | 120.0° |
| C29 | C31 | C32 | H45 | 115.0° | 120.0° |
| C29 | C31 | C33 | H45 | 115.8° | 120.0° |
| C29 | C31 | C32 | C34 | 128.9° | 175.0° |
| C29 | C31 | C32 | H46 | 110.5° | 65.1° |
| C29 | C31 | C32 | H47 | 8.2° | 55.0° |
| C29 | C31 | C33 | H48 | 180.0° | 60.0° |
| C29 | C31 | C33 | H49 | 60.0° | 180.0° |
| C29 | C31 | C33 | H50 | 60.0° | 59.9° |
| C31 | C29 | N11 | C27 | 100.7° | 106.8° |
| C31 | C29 | C30 | N12 | 116.6° | 66.0° |
| H44 | C29 | C30 | O9 | 175.6° | 4.1° |
| H44 | C29 | C31 | C32 | 43.3° | 58.3° |
| H44 | C29 | C31 | C33 | 172.1° | 61.7° |
| H44 | C29 | C31 | H45 | 72.0° | 178.3° |
| H44 | C29 | N11 | C27 | 15.3° | 11.2° |
| H44 | C29 | C30 | N12 | 0.3° | 176.1° |
| O9 | C30 | N12 | C35 | 173.1° | 4.6° |
| O9 | C30 | N12 | C39 | 2.5° | 175.9° |
| C32 | C31 | C33 | H45 | 117.5° | 120.0° |
| C31 | C32 | C34 | H46 | 120.6° | 120.0° |
| C31 | C32 | C34 | H47 | 120.7° | 120.0° |
| C31 | C32 | H46 | H47 | 118.1° | 120.0° |
| C32 | C31 | C33 | H48 | 53.2° | 60.0° |
| C32 | C31 | C33 | H49 | 173.2° | 60.0° |
| C32 | C31 | C33 | H50 | 66.8° | 180.0° |
| C31 | C32 | C34 | H51 | 180.0° | 60.0° |
| C31 | C32 | C34 | H52 | 60.0° | 180.0° |
| C31 | C32 | C34 | H53 | 60.0° | 60.0° |
| C33 | C31 | C32 | C34 | 103.6° | 65.0° |
| C33 | C31 | C32 | H46 | 17.0° | 55.0° |
| C33 | C31 | C32 | H47 | 135.8° | 175.0° |
| C31 | C33 | H48 | H49 | 120.0° | 120.0° |
| C31 | C33 | H48 | H50 | 120.0° | 120.0° |
| C31 | C33 | H49 | H50 | 120.0° | 120.0° |
| H45 | C31 | C32 | C34 | 13.8° | 55.0° |
| H45 | C31 | C32 | H46 | 134.5° | 175.0° |
| H45 | C31 | C32 | H47 | 106.8° | 65.0° |
| H45 | C31 | C33 | H48 | 64.2° | 180.0° |
| H45 | C31 | C33 | H49 | 55.7° | 60.0° |
| H45 | C31 | C33 | H50 | 175.7° | 60.0° |
| C34 | C32 | H46 | H47 | 118.1° | 120.0° |
| C32 | C34 | H51 | H52 | 120.0° | 120.0° |
| C32 | C34 | H51 | H53 | 120.0° | 120.0° |
| C32 | C34 | H52 | H53 | 120.0° | 120.1° |
| H46 | C32 | C34 | H51 | 59.4° | 60.0° |
| H46 | C32 | C34 | H52 | 179.4° | 60.0° |
| H46 | C32 | C34 | H53 | 60.6° | 180.0° |
| H47 | C32 | C34 | H51 | 59.3° | 180.0° |
| H47 | C32 | C34 | H52 | 60.6° | 60.0° |
| H47 | C32 | C34 | H53 | 179.3° | 60.1° |
| H48 | C33 | H49 | H50 | 120.0° | 120.0° |
| H51 | C34 | H52 | H53 | 120.0° | 119.9° |
| C35 | N12 | C39 | C30 | 176.2° | 179.5° |
| N12 | C35 | C36 | C37 | 114.6° | 120.2° |
| N12 | C35 | C36 | H54 | 123.7° | 119.2° |
| N12 | C35 | C37 | H54 | 118.2° | 116.3° |
| N12 | C35 | C36 | O10 | 24.8° | 7.6° |
| N12 | C35 | C37 | C38 | 26.6° | 7.8° |
| N12 | C35 | C37 | H55 | 145.8° | 126.6° |
| N12 | C35 | C37 | H56 | 92.5° | 110.9° |
| C35 | N12 | C39 | C38 | 10.3° | 31.8° |
| C35 | N12 | C39 | H59 | 108.7° | 151.4° |
| C35 | N12 | C39 | H60 | 129.3° | 85.8° |
| N12 | C35 | C36 | N13 | 152.8° | 172.5° |
| C39 | N12 | C35 | C36 | 109.0° | 98.4° |
| C39 | N12 | C35 | C37 | 10.1° | 24.9° |
| C39 | N12 | C35 | H54 | 127.7° | 141.5° |
| N12 | C39 | C38 | C37 | 27.3° | 26.1° |
| N12 | C39 | C38 | H59 | 119.0° | 120.9° |
| N12 | C39 | C38 | H60 | 119.0° | 118.1° |
| N12 | C39 | C38 | H57 | 92.1° | 144.9° |
| N12 | C39 | C38 | H58 | 146.8° | 92.3° |
| N12 | C39 | H59 | H60 | 122.8° | 122.6° |
| C36 | C35 | C37 | H54 | 121.7° | 121.2° |
| C35 | C36 | O10 | N13 | 177.4° | 179.9° |
| C36 | C35 | C37 | C38 | 93.5° | 114.7° |
| C36 | C35 | C37 | H55 | 25.7° | 4.1° |
| C36 | C35 | C37 | H56 | 147.4° | 126.6° |
| C35 | C36 | N13 | C40 | 176.6° | 167.3° |
| C35 | C36 | N13 | C44 | 1.3° | 13.0° |
| C36 | C35 | N12 | C30 | 66.9° | 82.1° |
| C37 | C35 | C36 | O10 | 89.8° | 127.8° |
| C35 | C37 | C38 | H55 | 119.2° | 119.5° |
| C35 | C37 | C38 | H56 | 119.2° | 118.8° |
| C35 | C37 | H55 | H56 | 122.4° | 122.2° |
| C35 | C37 | C38 | C39 | 34.0° | 10.9° |
| C35 | C37 | C38 | H57 | 85.4° | 129.7° |
| C35 | C37 | C38 | H58 | 153.5° | 107.3° |
| C37 | C35 | N12 | C30 | 174.0° | 154.7° |
| C37 | C35 | C36 | N13 | 92.6° | 52.3° |
| H54 | C35 | C36 | O10 | 148.5° | 111.6° |
| H54 | C35 | C37 | C38 | 144.9° | 124.1° |
| H54 | C35 | C37 | H55 | 95.9° | 117.1° |
| H54 | C35 | C37 | H56 | 25.7° | 5.4° |
| H54 | C35 | N12 | C30 | 56.3° | 38.0° |
| H54 | C35 | C36 | N13 | 29.1° | 68.3° |
| O10 | C36 | N13 | C40 | 0.9° | 12.6° |
| O10 | C36 | N13 | C44 | 178.9° | 167.1° |
| C38 | C37 | H55 | H56 | 122.3° | 121.3° |
| C37 | C38 | C39 | H57 | 119.4° | 118.8° |
| C37 | C38 | C39 | H58 | 119.5° | 118.4° |
| C37 | C38 | H57 | H58 | 121.6° | 122.5° |
| C37 | C38 | C39 | H59 | 91.7° | 147.0° |
| C37 | C38 | C39 | H60 | 146.4° | 92.0° |
| H55 | C37 | C38 | C39 | 153.2° | 108.5° |
| H55 | C37 | C38 | H57 | 33.7° | 10.2° |
| H55 | C37 | C38 | H58 | 87.3° | 133.2° |
| H56 | C37 | C38 | C39 | 85.2° | 129.8° |
| H56 | C37 | C38 | H57 | 155.4° | 111.5° |
| H56 | C37 | C38 | H58 | 34.3° | 11.5° |
| C39 | C38 | H57 | H58 | 121.6° | 122.2° |
| C38 | C39 | H59 | H60 | 122.8° | 120.3° |
| C38 | C39 | N12 | C30 | 165.9° | 147.7° |
| H57 | C38 | C39 | H59 | 148.9° | 94.2° |
| H57 | C38 | C39 | H60 | 26.9° | 26.8° |
| H58 | C38 | C39 | H59 | 27.8° | 28.6° |
| H58 | C38 | C39 | H60 | 94.2° | 149.6° |
| H59 | C39 | N12 | C30 | 75.1° | 28.2° |
| H60 | C39 | N12 | C30 | 46.9° | 94.6° |
| C40 | N13 | C44 | C36 | 178.1° | 179.8° |
| N13 | C40 | C41 | C42 | 113.7° | 116.8° |
| N13 | C40 | C41 | H61 | 124.4° | 123.8° |
| N13 | C40 | C42 | H61 | 118.7° | 119.6° |
| N13 | C40 | C41 | O11 | 14.4° | 29.9° |
| N13 | C40 | C42 | C43 | 30.0° | 26.0° |
| N13 | C40 | C42 | H62 | 149.1° | 143.8° |
| N13 | C40 | C42 | H63 | 89.2° | 93.4° |
| C40 | N13 | C44 | C43 | 8.3° | 12.6° |
| C40 | N13 | C44 | H66 | 110.7° | 132.5° |
| C40 | N13 | C44 | H67 | 127.3° | 106.4° |
| N13 | C40 | C41 | N14 | 165.5° | 150.3° |
| C44 | N13 | C40 | C41 | 104.7° | 92.7° |
| C44 | N13 | C40 | C42 | 13.4° | 24.3° |
| C44 | N13 | C40 | H61 | 131.4° | 143.2° |
| N13 | C44 | C43 | C42 | 27.4° | 4.0° |
| N13 | C44 | C43 | H66 | 119.0° | 120.1° |
| N13 | C44 | C43 | H67 | 119.0° | 119.4° |
| N13 | C44 | C43 | H64 | 91.9° | 114.5° |
| N13 | C44 | C43 | H65 | 146.8° | 123.7° |
| N13 | C44 | H66 | H67 | 122.9° | 121.0° |
| C41 | C40 | C42 | H61 | 122.0° | 120.3° |
| C40 | C41 | O11 | N14 | 180.0° | 179.8° |
| C41 | C40 | C42 | C43 | 89.3° | 94.1° |
| C41 | C40 | C42 | H62 | 29.8° | 23.7° |
| C41 | C40 | C42 | H63 | 151.6° | 146.5° |
| C40 | C41 | N14 | C45 | 175.5° | 161.5° |
| C40 | C41 | N14 | H68 | 4.5° | 17.8° |
| C41 | C40 | N13 | C36 | 77.1° | 87.1° |
| C42 | C40 | C41 | O11 | 99.2° | 86.9° |
| C40 | C42 | C43 | H62 | 119.1° | 117.6° |
| C40 | C42 | C43 | H63 | 119.1° | 119.2° |
| C40 | C42 | H62 | H63 | 122.6° | 122.7° |
| C40 | C42 | C43 | C44 | 36.1° | 17.9° |
| C40 | C42 | C43 | H64 | 83.3° | 100.4° |
| C40 | C42 | C43 | H65 | 155.4° | 137.7° |
| C42 | C40 | N13 | C36 | 164.8° | 156.0° |
| C42 | C40 | C41 | N14 | 80.8° | 92.9° |
| H61 | C40 | C41 | O11 | 138.8° | 153.7° |
| H61 | C40 | C42 | C43 | 148.7° | 145.6° |
| H61 | C40 | C42 | H62 | 92.2° | 96.6° |
| H61 | C40 | C42 | H63 | 29.5° | 26.2° |
| H61 | C40 | N13 | C36 | 46.8° | 37.0° |
| H61 | C40 | C41 | N14 | 41.1° | 26.5° |
| O11 | C41 | N14 | C45 | 4.5° | 18.4° |
| O11 | C41 | N14 | H68 | 175.5° | 162.3° |
| C43 | C42 | H62 | H63 | 122.6° | 123.2° |
| C42 | C43 | C44 | H64 | 119.3° | 118.5° |
| C42 | C43 | C44 | H65 | 119.3° | 119.6° |
| C42 | C43 | H64 | H65 | 121.9° | 122.0° |
| C42 | C43 | C44 | H66 | 91.6° | 116.1° |
| C42 | C43 | C44 | H67 | 146.4° | 123.4° |
| H62 | C42 | C43 | C44 | 155.2° | 135.6° |
| H62 | C42 | C43 | H64 | 35.8° | 17.2° |
| H62 | C42 | C43 | H65 | 85.5° | 104.7° |
| H63 | C42 | C43 | C44 | 83.0° | 101.3° |
| H63 | C42 | C43 | H64 | 157.6° | 140.3° |
| H63 | C42 | C43 | H65 | 36.3° | 18.4° |
| C44 | C43 | H64 | H65 | 121.9° | 122.1° |
| C43 | C44 | H66 | H67 | 122.9° | 120.1° |
| C43 | C44 | N13 | C36 | 173.6° | 167.6° |
| H64 | C43 | C44 | H66 | 149.1° | 125.5° |
| H64 | C43 | C44 | H67 | 27.1° | 4.9° |
| H65 | C43 | C44 | H66 | 27.7° | 3.6° |
| H65 | C43 | C44 | H67 | 94.2° | 117.0° |
| H66 | C44 | N13 | C36 | 67.4° | 47.8° |
| H67 | C44 | N13 | C36 | 54.5° | 73.4° |
| C45 | N14 | H68 | C41 | 180.0° | 179.4° |
| N14 | C45 | C46 | C47 | 121.2° | 123.3° |
| N14 | C45 | C46 | H69 | 119.0° | 119.7° |
| N14 | C45 | C47 | H69 | 121.7° | 120.2° |
| N14 | C45 | C46 | O12 | 69.6° | 100.9° |
| N14 | C45 | C47 | C48 | 51.0° | 176.5° |
| N14 | C45 | C47 | C49 | 174.6° | 56.5° |
| N14 | C45 | C47 | H70 | 67.1° | 63.4° |
| N14 | C45 | C46 | N15 | 109.2° | 79.8° |
| H68 | N14 | C45 | C46 | 68.4° | 24.3° |
| H68 | N14 | C45 | C47 | 52.2° | 145.2° |
| H68 | N14 | C45 | H69 | 173.3° | 94.8° |
| C46 | C45 | C47 | H69 | 120.0° | 116.5° |
| C45 | C46 | O12 | N15 | 178.6° | 179.4° |
| C46 | C45 | C47 | C48 | 169.3° | 53.2° |
| C46 | C45 | C47 | C49 | 67.1° | 66.8° |
| C46 | C45 | C47 | H70 | 51.2° | 173.3° |
| C45 | C46 | N15 | C51 | 172.6° | 176.4° |
| C45 | C46 | N15 | H79 | 7.4° | 4.2° |
| C46 | C45 | N14 | C41 | 111.6° | 156.3° |
| C47 | C45 | C46 | O12 | 51.6° | 22.4° |
| C45 | C47 | C48 | C49 | 123.2° | 120.0° |
| C45 | C47 | C48 | H70 | 118.0° | 120.0° |
| C45 | C47 | C49 | H70 | 118.1° | 120.0° |
| C45 | C47 | C48 | C50 | 165.6° | 175.0° |
| C45 | C47 | C48 | H71 | 73.8° | 65.0° |
| C45 | C47 | C48 | H72 | 44.9° | 55.0° |
| C45 | C47 | C49 | H73 | 180.0° | 69.0° |
| C45 | C47 | C49 | H74 | 60.0° | 171.0° |
| C45 | C47 | C49 | H75 | 60.0° | 50.9° |
| C47 | C45 | N14 | C41 | 127.8° | 35.4° |
| C47 | C45 | C46 | N15 | 129.6° | 156.9° |
| H69 | C45 | C46 | O12 | 171.4° | 139.4° |
| H69 | C45 | C47 | C48 | 70.8° | 63.3° |
| H69 | C45 | C47 | C49 | 52.9° | 176.7° |
| H69 | C45 | C47 | H70 | 171.2° | 56.7° |
| H69 | C45 | N14 | C41 | 6.8° | 84.5° |
| H69 | C45 | C46 | N15 | 9.8° | 40.0° |
| O12 | C46 | N15 | C51 | 6.1° | 2.9° |
| O12 | C46 | N15 | H79 | 173.9° | 176.5° |
| C48 | C47 | C49 | H70 | 118.8° | 120.0° |
| C47 | C48 | C50 | H71 | 120.6° | 120.0° |
| C47 | C48 | C50 | H72 | 120.6° | 120.0° |
| C47 | C48 | H71 | H72 | 118.0° | 120.0° |
| C48 | C47 | C49 | H73 | 56.9° | 51.0° |
| C48 | C47 | C49 | H74 | 177.0° | 69.0° |
| C48 | C47 | C49 | H75 | 63.0° | 171.0° |
| C47 | C48 | C50 | H76 | 180.0° | 60.0° |
| C47 | C48 | C50 | H77 | 60.0° | 180.0° |
| C47 | C48 | C50 | H78 | 60.0° | 60.0° |
| C49 | C47 | C48 | C50 | 71.3° | 65.0° |
| C49 | C47 | C48 | H71 | 49.3° | 55.0° |
| C49 | C47 | C48 | H72 | 168.1° | 175.0° |
| C47 | C49 | H73 | H74 | 120.0° | 119.9° |
| C47 | C49 | H73 | H75 | 120.0° | 119.9° |
| C47 | C49 | H74 | H75 | 120.0° | 120.0° |
| H70 | C47 | C48 | C50 | 47.6° | 55.0° |
| H70 | C47 | C48 | H71 | 168.2° | 175.0° |
| H70 | C47 | C48 | H72 | 73.0° | 65.0° |
| H70 | C47 | C49 | H73 | 61.9° | 171.0° |
| H70 | C47 | C49 | H74 | 58.2° | 51.0° |
| H70 | C47 | C49 | H75 | 178.2° | 69.0° |
| C50 | C48 | H71 | H72 | 118.0° | 120.0° |
| C48 | C50 | H76 | H77 | 120.0° | 120.0° |
| C48 | C50 | H76 | H78 | 120.0° | 120.0° |
| C48 | C50 | H77 | H78 | 120.0° | 120.0° |
| H71 | C48 | C50 | H76 | 59.4° | 60.0° |
| H71 | C48 | C50 | H77 | 179.4° | 60.0° |
| H71 | C48 | C50 | H78 | 60.6° | 180.0° |
| H72 | C48 | C50 | H76 | 59.4° | NaN° |
| H72 | C48 | C50 | H77 | 60.6° | 60.0° |
| H72 | C48 | C50 | H78 | 179.4° | 60.0° |
| H73 | C49 | H74 | H75 | 119.9° | 120.1° |
| H76 | C50 | H77 | H78 | 119.9° | 120.0° |
| C51 | N15 | H79 | C46 | 180.0° | 179.4° |
| N15 | C51 | C52 | C53 | 124.5° | 122.0° |
| N15 | C51 | C52 | H80 | 118.7° | 119.6° |
| N15 | C51 | C53 | H80 | 117.7° | 118.4° |
| N15 | C51 | C52 | O13 | 27.3° | 18.3° |
| N15 | C51 | C53 | S2 | 62.0° | 116.3° |
| N15 | C51 | C53 | H81 | 58.7° | 3.9° |
| N15 | C51 | C53 | H82 | 177.3° | 123.6° |
| N15 | C51 | C52 | N16 | 153.2° | 161.3° |
| H79 | N15 | C51 | C52 | 69.2° | 4.6° |
| H79 | N15 | C51 | C53 | 55.4° | 117.8° |
| H79 | N15 | C51 | H80 | 172.5° | 123.7° |
| C52 | C51 | C53 | H80 | 116.8° | 118.0° |
| C51 | C52 | O13 | N16 | 179.5° | 179.6° |
| C52 | C51 | C53 | S2 | 172.5° | 120.1° |
| C52 | C51 | C53 | H81 | 66.8° | 119.7° |
| C52 | C51 | C53 | H82 | 51.8° | 0.1° |
| C51 | C52 | N16 | C54 | 174.6° | 168.8° |
| C51 | C52 | N16 | H83 | 5.4° | 11.7° |
| C52 | C51 | N15 | C46 | 110.7° | 176.0° |
| C53 | C51 | C52 | O13 | 97.2° | 140.2° |
| C51 | C53 | S2 | H81 | 120.7° | 120.0° |
| C51 | C53 | S2 | H82 | 120.7° | 120.1° |
| C51 | C53 | H81 | H82 | 117.9° | 119.9° |
| C51 | C53 | S2 | S1 | 82.6° | 118.6° |
| C53 | C51 | N15 | C46 | 124.7° | 61.6° |
| C53 | C51 | C52 | N16 | 82.3° | 39.4° |
| H80 | C51 | C52 | O13 | 146.0° | 101.3° |
| H80 | C51 | C53 | S2 | 55.7° | 2.1° |
| H80 | C51 | C53 | H81 | 176.4° | 122.3° |
| H80 | C51 | C53 | H82 | 65.0° | 118.0° |
| H80 | C51 | N15 | C46 | 7.6° | 56.8° |
| H80 | C51 | C52 | N16 | 34.4° | 79.1° |
| O13 | C52 | N16 | C54 | 5.9° | 11.6° |
| O13 | C52 | N16 | H83 | 174.1° | 167.9° |
| S2 | C53 | H81 | H82 | 117.8° | 120.0° |
| H81 | C53 | S2 | S1 | 156.7° | 121.5° |
| H82 | C53 | S2 | S1 | 38.1° | 1.6° |
| C54 | N16 | H83 | C52 | 180.0° | 179.5° |
| N16 | C54 | C55 | C56 | 121.2° | 119.0° |
| N16 | C54 | C55 | H84 | 119.4° | 120.9° |
| N16 | C54 | C56 | H84 | 118.8° | 118.6° |
| N16 | C54 | C55 | O14 | 23.0° | 4.7° |
| N16 | C54 | C56 | C57 | 58.7° | 65.0° |
| N16 | C54 | C56 | H85 | 61.9° | 55.0° |
| N16 | C54 | C56 | H86 | 179.3° | 175.0° |
| N16 | C54 | C55 | N17 | 156.5° | 175.2° |
| H83 | N16 | C54 | C55 | 51.8° | 82.0° |
| H83 | N16 | C54 | C56 | 71.2° | 38.1° |
| H83 | N16 | C54 | H84 | 170.6° | 156.7° |
| C55 | C54 | C56 | H84 | 119.4° | 120.6° |
| C54 | C55 | O14 | N17 | 179.5° | 179.9° |
| C55 | C54 | C56 | C57 | 179.5° | 174.2° |
| C55 | C54 | C56 | H85 | 59.9° | 65.7° |
| C55 | C54 | C56 | H86 | 58.9° | 54.2° |
| C54 | C55 | N17 | C63 | 175.7° | 178.1° |
| C54 | C55 | N17 | C67 | 1.8° | 2.2° |
| C55 | C54 | N16 | C52 | 128.2° | 97.5° |
| C56 | C54 | C55 | O14 | 98.2° | 114.2° |
| C54 | C56 | C57 | H85 | 120.6° | 120.0° |
| C54 | C56 | C57 | H86 | 120.6° | 120.0° |
| C54 | C56 | H85 | H86 | 118.2° | 119.9° |
| C54 | C56 | C57 | C58 | 87.7° | 90.0° |
| C54 | C56 | C57 | C59 | 91.7° | 90.2° |
| C56 | C54 | N16 | C52 | 108.8° | 142.4° |
| C56 | C54 | C55 | N17 | 82.3° | 65.8° |
| H84 | C54 | C55 | O14 | 142.4° | 125.6° |
| H84 | C54 | C56 | C57 | 60.2° | 53.6° |
| H84 | C54 | C56 | H85 | 179.3° | 173.6° |
| H84 | C54 | C56 | H86 | 60.4° | 66.4° |
| H84 | C54 | N16 | C52 | 9.4° | 23.8° |
| H84 | C54 | C55 | N17 | 37.1° | 54.4° |
| O14 | C55 | N17 | C63 | 3.7° | 1.8° |
| O14 | C55 | N17 | C67 | 178.7° | 177.9° |
| C57 | C56 | H85 | H86 | 118.1° | 120.0° |
| C56 | C57 | C58 | C59 | 179.4° | 179.8° |
| C56 | C57 | C58 | C60 | 179.6° | 180.0° |
| C56 | C57 | C58 | H87 | 0.4° | 0.0° |
| C56 | C57 | C59 | C61 | 179.6° | 180.0° |
| C56 | C57 | C59 | H88 | 0.3° | 0.1° |
| H85 | C56 | C57 | C58 | 32.9° | 30.0° |
| H85 | C56 | C57 | C59 | 147.7° | 149.8° |
| H86 | C56 | C57 | C58 | 151.7° | 150.0° |
| H86 | C56 | C57 | C59 | 28.9° | 29.7° |
| C57 | C58 | C60 | H87 | 180.0° | 179.9° |
| C58 | C57 | C59 | C61 | 0.2° | 0.2° |
| C58 | C57 | C59 | H88 | 179.7° | 179.7° |
| C57 | C58 | C60 | C62 | 0.1° | 0.1° |
| C57 | C58 | C60 | H89 | 179.8° | 180.0° |
| C59 | C57 | C58 | C60 | 0.2° | 0.3° |
| C59 | C57 | C58 | H87 | 179.8° | 179.8° |
| C57 | C59 | C61 | H88 | 180.0° | 179.9° |
| C57 | C59 | C61 | C62 | 0.0° | 0.1° |
| C57 | C59 | C61 | H90 | 180.0° | 180.0° |
| C58 | C60 | C62 | H89 | 180.0° | 179.9° |
| C58 | C60 | C62 | C61 | 0.4° | 0.2° |
| C58 | C60 | C62 | H91 | 179.6° | 180.0° |
| H87 | C58 | C60 | C62 | 179.9° | 180.0° |
| H87 | C58 | C60 | H89 | 0.1° | 0.1° |
| C59 | C61 | C62 | C60 | 0.3° | 0.2° |
| C59 | C61 | C62 | H90 | 180.0° | 180.0° |
| C59 | C61 | C62 | H91 | 179.7° | 180.0° |
| H88 | C59 | C61 | C62 | 180.0° | 179.9° |
| H88 | C59 | C61 | H90 | 0.0° | 0.1° |
| C60 | C62 | C61 | H91 | 180.0° | 179.8° |
| C60 | C62 | C61 | H90 | 179.7° | 179.8° |
| H89 | C60 | C62 | C61 | 179.6° | 179.8° |
| H89 | C60 | C62 | H91 | 0.4° | 0.1° |
| H90 | C61 | C62 | H91 | 0.3° | 0.0° |
| C63 | N17 | C67 | C55 | 177.8° | 179.8° |
| N17 | C63 | C64 | C65 | 115.1° | 117.3° |
| N17 | C63 | C64 | H92 | 124.7° | 122.6° |
| N17 | C63 | C65 | H92 | 117.4° | 120.3° |
| N17 | C63 | C64 | O15 | 155.5° | 7.1° |
| N17 | C63 | C65 | C66 | 29.2° | 22.5° |
| N17 | C63 | C65 | H93 | 89.9° | 141.1° |
| N17 | C63 | C65 | H94 | 148.4° | 96.3° |
| C63 | N17 | C67 | C66 | 7.4° | 15.7° |
| C63 | N17 | C67 | H97 | 126.4° | 135.7° |
| C63 | N17 | C67 | H98 | 111.7° | 103.1° |
| N17 | C63 | C64 | N18 | 24.7° | 173.2° |
| C67 | N17 | C63 | C64 | 132.3° | 94.2° |
| C67 | N17 | C63 | C65 | 13.4° | 24.0° |
| C67 | N17 | C63 | H92 | 103.5° | 143.7° |
| N17 | C67 | C66 | C65 | 26.2° | 1.2° |
| N17 | C67 | C66 | H97 | 119.1° | 120.2° |
| N17 | C67 | C66 | H98 | 119.1° | 119.2° |
| N17 | C67 | C66 | H95 | 145.7° | 120.1° |
| N17 | C67 | C66 | H96 | 93.3° | 118.6° |
| N17 | C67 | H97 | H98 | 122.8° | 121.1° |
| C64 | C63 | C65 | H92 | 120.2° | 120.1° |
| C63 | C64 | O15 | N18 | 179.8° | 179.7° |
| C64 | C63 | C65 | C66 | 151.6° | 97.1° |
| C64 | C63 | C65 | H93 | 32.5° | 21.5° |
| C64 | C63 | C65 | H94 | 89.2° | 144.1° |
| C63 | C64 | N18 | C68 | 179.1° | 178.1° |
| C63 | C64 | N18 | H99 | 0.9° | 2.2° |
| C64 | C63 | N17 | C55 | 49.8° | 85.6° |
| C65 | C63 | C64 | O15 | 89.4° | 124.4° |
| C63 | C65 | C66 | H93 | 119.2° | 118.8° |
| C63 | C65 | C66 | H94 | 119.2° | 118.9° |
| C63 | C65 | H93 | H94 | 122.4° | 122.6° |
| C63 | C65 | C66 | C67 | 34.9° | 12.7° |
| C63 | C65 | C66 | H95 | 154.3° | 105.9° |
| C63 | C65 | C66 | H96 | 84.6° | 132.4° |
| C65 | C63 | N17 | C55 | 168.8° | 156.2° |
| C65 | C63 | C64 | N18 | 90.4° | 55.9° |
| H92 | C63 | C64 | O15 | 30.8° | 115.5° |
| H92 | C63 | C65 | C66 | 88.2° | 142.8° |
| H92 | C63 | C65 | H93 | 152.6° | 98.6° |
| H92 | C63 | C65 | H94 | 31.0° | 24.0° |
| H92 | C63 | N17 | C55 | 74.4° | 36.5° |
| H92 | C63 | C64 | N18 | 149.4° | 64.2° |
| O15 | C64 | N18 | C68 | 0.8° | 2.2° |
| O15 | C64 | N18 | H99 | 179.3° | 177.5° |
| C66 | C65 | H93 | H94 | 122.4° | 122.3° |
| C65 | C66 | C67 | H95 | 119.5° | 118.9° |
| C65 | C66 | C67 | H96 | 119.5° | 119.7° |
| C65 | C66 | H95 | H96 | 121.6° | 121.8° |
| C65 | C66 | C67 | H97 | 145.3° | 121.4° |
| C65 | C66 | C67 | H98 | 92.9° | 118.0° |
| H93 | C65 | C66 | C67 | 84.3° | 131.6° |
| H93 | C65 | C66 | H95 | 35.2° | 12.9° |
| H93 | C65 | C66 | H96 | 156.2° | 108.7° |
| H94 | C65 | C66 | C67 | 154.0° | 106.1° |
| H94 | C65 | C66 | H95 | 86.5° | 135.2° |
| H94 | C65 | C66 | H96 | 34.6° | 13.5° |
| C67 | C66 | H95 | H96 | 121.6° | 121.5° |
| C66 | C67 | H97 | H98 | 122.7° | 120.1° |
| C66 | C67 | N17 | C55 | 170.4° | 164.5° |
| H95 | C66 | C67 | H97 | 95.3° | 119.7° |
| H95 | C66 | C67 | H98 | 26.6° | 0.9° |
| H96 | C66 | C67 | H97 | 25.8° | 1.6° |
| H96 | C66 | C67 | H98 | 147.7° | 122.2° |
| H97 | C67 | N17 | C55 | 51.4° | 44.5° |
| H98 | C67 | N17 | C55 | 70.5° | 76.6° |
| C68 | N18 | H99 | C64 | 180.0° | 179.7° |
| N18 | C68 | C69 | C70 | 124.7° | 123.2° |
| N18 | C68 | C69 | H100 | 118.9° | 118.8° |
| N18 | C68 | C70 | H100 | 117.8° | 117.9° |
| N18 | C68 | C69 | O16 | 176.8° | 92.4° |
| N18 | C68 | C70 | C71 | 53.5° | 65.0° |
| N18 | C68 | C70 | H101 | 174.0° | 55.0° |
| N18 | C68 | C70 | H102 | 67.0° | 175.0° |
| N18 | C68 | C69 | N1 | 6.2° | 87.0° |
| H99 | N18 | C68 | C69 | 96.1° | 132.3° |
| H99 | N18 | C68 | C70 | 28.1° | 104.3° |
| H99 | N18 | C68 | H100 | 145.4° | 13.6° |
| C69 | C68 | C70 | H100 | 116.4° | 117.9° |
| C68 | C69 | O16 | N1 | 170.6° | 179.4° |
| C69 | C68 | C70 | C71 | 72.2° | 170.8° |
| C69 | C68 | C70 | H101 | 48.3° | 69.2° |
| C69 | C68 | C70 | H102 | 167.3° | 50.8° |
| C69 | C68 | N18 | C64 | 83.9° | 47.4° |
| C70 | C68 | C69 | O16 | 58.5° | 144.4° |
| C68 | C70 | C71 | H101 | 120.5° | 120.0° |
| C68 | C70 | C71 | H102 | 120.5° | 120.0° |
| C68 | C70 | H101 | H102 | 118.4° | 120.0° |
| C68 | C70 | C71 | O17 | 16.9° | 0.0° |
| C68 | C70 | C71 | O18 | 163.4° | 180.0° |
| C70 | C68 | C69 | N1 | 130.9° | 36.2° |
| C70 | C68 | N18 | C64 | 151.8° | 76.0° |
| H100 | C68 | C69 | O16 | 57.8° | 26.4° |
| H100 | C68 | C70 | C71 | 171.3° | 52.9° |
| H100 | C68 | C70 | H101 | 68.2° | 172.9° |
| H100 | C68 | C70 | H102 | 50.8° | 67.1° |
| H100 | C68 | C69 | N1 | 112.8° | 154.2° |
| H100 | C68 | N18 | C64 | 34.5° | 166.1° |
| C71 | C70 | H101 | H102 | 118.4° | 120.0° |
| C70 | C71 | O17 | O18 | 179.7° | 180.0° |
| C70 | C71 | O18 | H103 | 179.7° | 180.0° |
| H101 | C70 | C71 | O17 | 103.6° | 120.0° |
| H101 | C70 | C71 | O18 | 76.1° | 60.0° |
| H102 | C70 | C71 | O17 | 137.4° | 120.0° |
| H102 | C70 | C71 | O18 | 42.9° | 60.0° |
| O17 | C71 | O18 | H103 | 0.0° | 0.1° |
