PRD_001091
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | 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 | 1.53Å | 1.52Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.37Å | 1.33Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | N3 | sing | 1.33Å | 1.33Å | |
| C8 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C9 | sing | 1.47Å | 1.47Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| O4 | C18 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| N6 | C19 | sing | 1.46Å | 1.49Å | |
| N6 | H27 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| S1 | C20 | sing | 1.82Å | 1.78Å | |
| N7 | C23 | sing | 1.48Å | 1.46Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | O5 | doub | 1.21Å | 1.23Å | |
| C25 | O6 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| O6 | 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 | |
| N8 | C27 | sing | 1.48Å | 1.46Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | O7 | doub | 1.21Å | 1.24Å | |
| N9 | C29 | sing | 1.48Å | 1.46Å | |
| N9 | H44 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | O8 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | N10 | sing | 1.34Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.35Å | 1.35Å | Aromatic |
| N10 | C34 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| C33 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C33 | H49 | sing | 1.08Å | 1.08Å | |
| C34 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
| C34 | H50 | sing | 1.08Å | 1.08Å | |
| N11 | H51 | sing | 0.97Å | 1.00Å | |
| N12 | C35 | sing | 1.48Å | 1.46Å | |
| N12 | H52 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | O9 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.51Å | 1.50Å | |
| C37 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | H55 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | H56 | sing | 1.08Å | 1.08Å | |
| C40 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | H57 | sing | 1.08Å | 1.08Å | |
| C41 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | H58 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | H59 | sing | 1.08Å | 1.08Å | |
| C43 | H60 | sing | 1.08Å | 1.08Å | |
| N13 | C44 | sing | 1.48Å | 1.46Å | |
| N13 | H61 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | H63 | sing | 1.09Å | 1.10Å | |
| C45 | O10 | doub | 1.21Å | 1.24Å | |
| N14 | C46 | sing | 1.48Å | 1.46Å | |
| N14 | C48 | sing | 1.47Å | 1.45Å | |
| C46 | C47 | sing | 1.51Å | 1.52Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H65 | sing | 1.09Å | 1.10Å | |
| C47 | O11 | doub | 1.21Å | 1.23Å | |
| C48 | H66 | sing | 1.09Å | 1.10Å | |
| C48 | H67 | sing | 1.09Å | 1.10Å | |
| C48 | H68 | sing | 1.09Å | 1.10Å | |
| N15 | C49 | sing | 1.47Å | 1.46Å | |
| N15 | C50 | sing | 1.48Å | 1.47Å | |
| C49 | H69 | sing | 1.09Å | 1.10Å | |
| C49 | H70 | sing | 1.09Å | 1.10Å | |
| C49 | H71 | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C50 | C55 | sing | 1.51Å | 1.51Å | |
| C50 | H72 | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | H73 | sing | 1.09Å | 1.10Å | |
| C51 | H74 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | H75 | sing | 1.09Å | 1.10Å | |
| C53 | H76 | sing | 1.09Å | 1.10Å | |
| C53 | H77 | sing | 1.09Å | 1.10Å | |
| C53 | H78 | sing | 1.09Å | 1.10Å | |
| C54 | H79 | sing | 1.09Å | 1.10Å | |
| C54 | H80 | sing | 1.09Å | 1.10Å | |
| C54 | H81 | sing | 1.09Å | 1.10Å | |
| C55 | O12 | doub | 1.21Å | 1.23Å | |
| N16 | C56 | sing | 1.48Å | 1.46Å | |
| N16 | H82 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.51Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.54Å | |
| C56 | H83 | sing | 1.09Å | 1.10Å | |
| C57 | O13 | doub | 1.21Å | 1.23Å | |
| C58 | C59 | sing | 1.51Å | 1.52Å | |
| C58 | H84 | sing | 1.09Å | 1.10Å | |
| C58 | H85 | sing | 1.09Å | 1.10Å | |
| C59 | C60 | doub | 1.38Å | 1.39Å | Aromatic |
| C59 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
| C60 | C62 | sing | 1.38Å | 1.40Å | Aromatic |
| C60 | H86 | sing | 1.08Å | 1.08Å | |
| C61 | C63 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | H87 | sing | 1.08Å | 1.08Å | |
| C62 | C64 | doub | 1.39Å | 1.39Å | Aromatic |
| C62 | H88 | sing | 1.08Å | 1.08Å | |
| C63 | C64 | sing | 1.39Å | 1.38Å | Aromatic |
| C63 | H89 | sing | 1.08Å | 1.08Å | |
| C64 | O14 | sing | 1.36Å | 1.38Å | |
| O14 | H90 | sing | 0.97Å | 0.95Å | |
| N17 | C65 | sing | 1.46Å | 1.46Å | |
| N17 | C69 | sing | 1.46Å | 1.48Å | |
| C65 | C66 | sing | 1.51Å | 1.53Å | |
| C65 | C67 | sing | 1.53Å | 1.53Å | |
| C65 | H91 | sing | 1.09Å | 1.10Å | |
| C66 | O15 | doub | 1.21Å | 1.23Å | |
| C67 | C68 | sing | 1.54Å | 1.49Å | |
| C67 | H92 | sing | 1.09Å | 1.10Å | |
| C67 | H93 | sing | 1.09Å | 1.10Å | |
| C68 | C69 | sing | 1.53Å | 1.50Å | |
| C68 | H94 | sing | 1.09Å | 1.10Å | |
| C68 | H95 | sing | 1.09Å | 1.10Å | |
| C69 | H96 | sing | 1.09Å | 1.10Å | |
| C69 | H97 | sing | 1.09Å | 1.10Å | |
| N18 | C70 | sing | 1.48Å | 1.47Å | |
| N18 | H98 | sing | 0.97Å | 1.00Å | |
| C70 | C71 | sing | 1.51Å | 1.52Å | |
| C70 | C72 | sing | 1.53Å | 1.53Å | |
| C70 | H99 | sing | 1.09Å | 1.10Å | |
| C71 | O16 | doub | 1.21Å | 1.23Å | |
| C72 | S2 | sing | 1.80Å | 1.81Å | |
| C72 | H100 | sing | 1.09Å | 1.10Å | |
| C72 | H101 | sing | 1.09Å | 1.10Å | |
| N19 | H102 | sing | 0.97Å | 1.00Å | |
| N19 | H103 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | N6 | sing | 1.35Å | 1.33Å | |
| C18 | N7 | sing | 1.36Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.04Å | |
| C24 | N8 | sing | 1.36Å | 1.33Å | |
| C28 | N9 | sing | 1.36Å | 1.33Å | |
| C30 | N12 | sing | 1.36Å | 1.33Å | |
| C36 | N13 | sing | 1.36Å | 1.33Å | |
| C45 | N14 | sing | 1.36Å | 1.34Å | |
| C47 | N15 | sing | 1.36Å | 1.34Å | |
| C55 | N16 | sing | 1.37Å | 1.33Å | |
| C57 | N17 | sing | 1.35Å | 1.35Å | |
| C66 | N18 | sing | 1.36Å | 1.33Å | |
| C71 | N19 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 122.7° | 120.0° |
| O1 | C1 | N1 | 123.2° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.4° |
| C2 | C1 | N1 | 113.9° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.6° | 119.9° |
| N1 | C3 | C4 | 110.8° | 109.5° |
| N1 | C3 | C5 | 109.4° | 109.5° |
| N1 | C3 | H5 | 109.5° | 109.5° |
| C3 | N1 | C1 | 124.7° | 120.0° |
| H4 | N1 | C1 | 117.7° | 120.0° |
| C4 | C3 | C5 | 110.2° | 109.4° |
| C4 | C3 | H5 | 108.5° | 109.5° |
| C3 | C4 | O2 | 120.7° | 120.0° |
| C3 | C4 | N5 | 116.3° | 120.0° |
| C5 | C3 | H5 | 108.5° | 109.5° |
| C3 | C5 | C6 | 115.2° | 109.5° |
| C3 | C5 | H6 | 108.0° | 109.4° |
| C3 | C5 | H7 | 108.0° | 109.5° |
| O2 | C4 | N5 | 123.0° | 120.0° |
| C6 | C5 | H6 | 108.0° | 109.5° |
| C6 | C5 | H7 | 108.0° | 109.5° |
| C5 | C6 | C7 | 111.4° | 109.5° |
| C5 | C6 | H8 | 109.0° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | H8 | 109.0° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C6 | C7 | N2 | 111.4° | 109.5° |
| C6 | C7 | H10 | 109.0° | 109.5° |
| C6 | C7 | H11 | 109.0° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| N2 | C7 | H10 | 109.0° | 109.5° |
| N2 | C7 | H11 | 109.0° | 109.5° |
| C7 | N2 | C8 | 124.9° | 120.0° |
| C7 | N2 | H12 | 117.5° | 120.0° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| C8 | N2 | H12 | 117.5° | 120.0° |
| N2 | C8 | N3 | 120.8° | 120.0° |
| N2 | C8 | N4 | 119.6° | 120.0° |
| N3 | C8 | N4 | 119.6° | 119.9° |
| C8 | N3 | H13 | 120.0° | 120.0° |
| C8 | N3 | H14 | 120.0° | 120.0° |
| C8 | N4 | H15 | 120.0° | 120.0° |
| C8 | N4 | H16 | 120.0° | 119.9° |
| H13 | N3 | H14 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.1° |
| C9 | N5 | H17 | 118.8° | 119.9° |
| N5 | C9 | C10 | 112.7° | 109.5° |
| N5 | C9 | C11 | 110.8° | 109.5° |
| N5 | C9 | H18 | 108.3° | 109.5° |
| C9 | N5 | C4 | 122.4° | 120.0° |
| H17 | N5 | C4 | 118.8° | 120.1° |
| C10 | C9 | C11 | 110.0° | 109.5° |
| C10 | C9 | H18 | 107.5° | 109.5° |
| C9 | C10 | O3 | 120.9° | 120.0° |
| C9 | C10 | N6 | 128.6° | 120.0° |
| C11 | C9 | H18 | 107.4° | 109.5° |
| C9 | C11 | C12 | 113.8° | 109.5° |
| C9 | C11 | H19 | 108.4° | 109.5° |
| C9 | C11 | H20 | 108.4° | 109.5° |
| O3 | C10 | N6 | 106.4° | 120.1° |
| C12 | C11 | H19 | 108.4° | 109.4° |
| C12 | C11 | H20 | 108.4° | 109.5° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | C14 | 120.6° | 120.0° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | C14 | 118.9° | 120.0° |
| C12 | C13 | C15 | 120.8° | 120.0° |
| C12 | C13 | H21 | 119.6° | 120.0° |
| C12 | C14 | C16 | 120.8° | 120.0° |
| C12 | C14 | H22 | 119.6° | 120.0° |
| C15 | C13 | H21 | 119.6° | 120.0° |
| C13 | C15 | C17 | 119.9° | 120.0° |
| C13 | C15 | H23 | 120.1° | 120.0° |
| C16 | C14 | H22 | 119.6° | 120.0° |
| C14 | C16 | C17 | 119.8° | 120.0° |
| C14 | C16 | H24 | 120.1° | 120.0° |
| C17 | C15 | H23 | 120.0° | 120.0° |
| C15 | C17 | C16 | 119.8° | 120.0° |
| C15 | C17 | H25 | 120.1° | 120.0° |
| C17 | C16 | H24 | 120.1° | 120.0° |
| C16 | C17 | H25 | 120.1° | 120.0° |
| O4 | C18 | C19 | 118.9° | 120.3° |
| O4 | C18 | N7 | 129.5° | 120.3° |
| C18 | C19 | C20 | 113.4° | 109.3° |
| C18 | C19 | H26 | 108.7° | 109.5° |
| C18 | C19 | N6 | 105.5° | 109.5° |
| C19 | C18 | N7 | 110.8° | 119.4° |
| C20 | C19 | H26 | 108.3° | 109.5° |
| C20 | C19 | N6 | 112.0° | 109.5° |
| C19 | C20 | C21 | 112.6° | 109.4° |
| C19 | C20 | C22 | 113.3° | 109.5° |
| C19 | C20 | S1 | 111.0° | 109.4° |
| H26 | C19 | N6 | 108.9° | 109.6° |
| C19 | N6 | H27 | 111.2° | 120.0° |
| C19 | N6 | C10 | 137.5° | 120.0° |
| H27 | N6 | C10 | 111.2° | 120.0° |
| C21 | C20 | C22 | 106.5° | 109.5° |
| C20 | C21 | H28 | 109.5° | 109.5° |
| C20 | C21 | H29 | 109.5° | 109.4° |
| C20 | C21 | H30 | 109.5° | 109.5° |
| C21 | C20 | S1 | 104.3° | 109.5° |
| C20 | C22 | H31 | 109.5° | 109.4° |
| C20 | C22 | H32 | 109.5° | 109.4° |
| C20 | C22 | H33 | 109.4° | 109.5° |
| C22 | C20 | S1 | 108.6° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.4° |
| H28 | C21 | H30 | 109.4° | 109.5° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H31 | C22 | H33 | 109.5° | 109.5° |
| H32 | C22 | H33 | 109.5° | 109.5° |
| C20 | S1 | S2 | 108.3° | 103.0° |
| C23 | N7 | H34 | 114.9° | 121.5° |
| N7 | C23 | C24 | 110.4° | 109.0° |
| N7 | C23 | C25 | 112.0° | 109.6° |
| N7 | C23 | H35 | 108.6° | 109.5° |
| C23 | N7 | C18 | 130.1° | 117.0° |
| H34 | N7 | C18 | 114.9° | 121.5° |
| C24 | C23 | C25 | 110.5° | 109.5° |
| C24 | C23 | H35 | 107.7° | 109.6° |
| C23 | C24 | O5 | 120.9° | 120.4° |
| C23 | C24 | N8 | 115.9° | 119.2° |
| C25 | C23 | H35 | 107.5° | 109.6° |
| C23 | C25 | O6 | 109.5° | 109.5° |
| C23 | C25 | C26 | 111.3° | 109.5° |
| C23 | C25 | H36 | 108.5° | 109.5° |
| O5 | C24 | N8 | 123.2° | 120.4° |
| O6 | C25 | C26 | 108.7° | 109.5° |
| O6 | C25 | H36 | 110.1° | 109.5° |
| C25 | O6 | H37 | 109.5° | 114.0° |
| C26 | C25 | H36 | 108.8° | 109.5° |
| C25 | C26 | H38 | 109.5° | 109.5° |
| C25 | C26 | H39 | 109.5° | 109.4° |
| C25 | C26 | H40 | 109.5° | 109.5° |
| H38 | C26 | H39 | 109.5° | 109.5° |
| H38 | C26 | H40 | 109.5° | 109.4° |
| H39 | C26 | H40 | 109.4° | 109.5° |
| C27 | N8 | H41 | 118.9° | 122.0° |
| N8 | C27 | C28 | 113.1° | 108.9° |
| N8 | C27 | H42 | 108.5° | 109.6° |
| N8 | C27 | H43 | 108.5° | 109.6° |
| C27 | N8 | C24 | 122.2° | 116.1° |
| H41 | N8 | C24 | 118.9° | 121.9° |
| C28 | C27 | H42 | 108.6° | 109.6° |
| C28 | C27 | H43 | 108.6° | 109.5° |
| C27 | C28 | O7 | 120.7° | 120.3° |
| C27 | C28 | N9 | 115.9° | 119.3° |
| H42 | C27 | H43 | 109.5° | 109.7° |
| O7 | C28 | N9 | 123.4° | 120.3° |
| C29 | N9 | H44 | 118.9° | 121.9° |
| N9 | C29 | C30 | 111.1° | 108.9° |
| N9 | C29 | C31 | 110.8° | 109.6° |
| N9 | C29 | H45 | 108.6° | 109.6° |
| C29 | N9 | C28 | 122.2° | 116.4° |
| H44 | N9 | C28 | 118.9° | 121.8° |
| C30 | C29 | C31 | 110.6° | 109.6° |
| C30 | C29 | H45 | 107.8° | 109.6° |
| C29 | C30 | O8 | 120.7° | 120.5° |
| C29 | C30 | N12 | 116.1° | 119.1° |
| C31 | C29 | H45 | 107.7° | 109.7° |
| C29 | C31 | C32 | 113.7° | 109.5° |
| C29 | C31 | H46 | 108.4° | 109.4° |
| C29 | C31 | H47 | 108.4° | 109.5° |
| O8 | C30 | N12 | 123.2° | 120.4° |
| C32 | C31 | H46 | 108.4° | 109.5° |
| C32 | C31 | H47 | 108.4° | 109.5° |
| C31 | C32 | N10 | 122.8° | 126.0° |
| C31 | C32 | C33 | 131.1° | 125.9° |
| H46 | C31 | H47 | 109.5° | 109.5° |
| N10 | C32 | C33 | 106.1° | 108.1° |
| C32 | N10 | C34 | 109.4° | 109.2° |
| C32 | N10 | H48 | 125.3° | 125.4° |
| C32 | C33 | N11 | 107.2° | 106.8° |
| C32 | C33 | H49 | 126.4° | 126.6° |
| C34 | N10 | H48 | 125.3° | 125.4° |
| N10 | C34 | N11 | 108.3° | 108.7° |
| N10 | C34 | H50 | 125.8° | 125.6° |
| N11 | C33 | H49 | 126.4° | 126.5° |
| C33 | N11 | C34 | 109.0° | 107.2° |
| C33 | N11 | H51 | 125.5° | 126.4° |
| N11 | C34 | H50 | 125.8° | 125.7° |
| C34 | N11 | H51 | 125.5° | 126.4° |
| C35 | N12 | H52 | 119.2° | 122.2° |
| N12 | C35 | C36 | 112.0° | 108.8° |
| N12 | C35 | C37 | 110.5° | 109.6° |
| N12 | C35 | H53 | 108.3° | 109.6° |
| C35 | N12 | C30 | 121.7° | 115.5° |
| H52 | N12 | C30 | 119.2° | 122.2° |
| C36 | C35 | C37 | 111.1° | 109.6° |
| C36 | C35 | H53 | 107.4° | 109.6° |
| C35 | C36 | O9 | 120.8° | 120.3° |
| C35 | C36 | N13 | 115.9° | 119.4° |
| C37 | C35 | H53 | 107.4° | 109.7° |
| C35 | C37 | C38 | 113.8° | 109.5° |
| C35 | C37 | H54 | 108.4° | 109.5° |
| C35 | C37 | H55 | 108.4° | 109.4° |
| O9 | C36 | N13 | 123.3° | 120.3° |
| C38 | C37 | H54 | 108.4° | 109.5° |
| C38 | C37 | H55 | 108.4° | 109.5° |
| C37 | C38 | C39 | 120.7° | 120.0° |
| C37 | C38 | C40 | 120.4° | 120.0° |
| H54 | C37 | H55 | 109.5° | 109.4° |
| C39 | C38 | C40 | 118.9° | 120.0° |
| C38 | C39 | C41 | 120.8° | 120.0° |
| C38 | C39 | H56 | 119.6° | 120.0° |
| C38 | C40 | C42 | 120.8° | 120.0° |
| C38 | C40 | H57 | 119.6° | 120.0° |
| C41 | C39 | H56 | 119.6° | 120.0° |
| C39 | C41 | C43 | 119.7° | 120.0° |
| C39 | C41 | H58 | 120.1° | 120.0° |
| C42 | C40 | H57 | 119.6° | 120.0° |
| C40 | C42 | C43 | 119.8° | 119.9° |
| C40 | C42 | H59 | 120.1° | 120.0° |
| C43 | C41 | H58 | 120.1° | 120.0° |
| C41 | C43 | C42 | 119.9° | 120.0° |
| C41 | C43 | H60 | 120.1° | 120.0° |
| C43 | C42 | H59 | 120.1° | 120.0° |
| C42 | C43 | H60 | 120.0° | 120.0° |
| C44 | N13 | H61 | 119.0° | 121.5° |
| N13 | C44 | C45 | 113.5° | 108.7° |
| N13 | C44 | H62 | 108.5° | 109.6° |
| N13 | C44 | H63 | 108.5° | 109.6° |
| C44 | N13 | C36 | 122.1° | 117.0° |
| H61 | N13 | C36 | 119.0° | 121.5° |
| C45 | C44 | H62 | 108.5° | 109.6° |
| C45 | C44 | H63 | 108.5° | 109.7° |
| C44 | C45 | O10 | 120.5° | 120.2° |
| C44 | C45 | N14 | 116.4° | 119.6° |
| H62 | C44 | H63 | 109.4° | 109.7° |
| O10 | C45 | N14 | 123.1° | 120.2° |
| C46 | N14 | C48 | 116.3° | 121.9° |
| N14 | C46 | C47 | 111.9° | 108.5° |
| N14 | C46 | H64 | 108.9° | 109.6° |
| N14 | C46 | H65 | 108.9° | 109.6° |
| C46 | N14 | C45 | 120.7° | 116.2° |
| N14 | C48 | H66 | 109.5° | 109.4° |
| N14 | C48 | H67 | 109.4° | 109.5° |
| N14 | C48 | H68 | 109.5° | 109.5° |
| C48 | N14 | C45 | 122.9° | 121.9° |
| C47 | C46 | H64 | 108.8° | 109.6° |
| C47 | C46 | H65 | 108.9° | 109.6° |
| C46 | C47 | O11 | 119.6° | 120.3° |
| C46 | C47 | N15 | 117.4° | 119.5° |
| H64 | C46 | H65 | 109.5° | 109.9° |
| O11 | C47 | N15 | 123.0° | 120.2° |
| H66 | C48 | H67 | 109.5° | 109.5° |
| H66 | C48 | H68 | 109.5° | 109.4° |
| H67 | C48 | H68 | 109.5° | 109.4° |
| C49 | N15 | C50 | 118.5° | 121.9° |
| N15 | C49 | H69 | 109.5° | 109.5° |
| N15 | C49 | H70 | 109.5° | 109.5° |
| N15 | C49 | H71 | 109.5° | 109.5° |
| C49 | N15 | C47 | 121.7° | 121.9° |
| N15 | C50 | C51 | 113.5° | 109.5° |
| N15 | C50 | C55 | 113.9° | 109.6° |
| N15 | C50 | H72 | 106.6° | 109.4° |
| C50 | N15 | C47 | 119.7° | 116.2° |
| H69 | C49 | H70 | 109.4° | 109.4° |
| H69 | C49 | H71 | 109.5° | 109.5° |
| H70 | C49 | H71 | 109.5° | 109.5° |
| C51 | C50 | C55 | 110.1° | 109.5° |
| C51 | C50 | H72 | 105.9° | 109.4° |
| C50 | C51 | C52 | 113.8° | 109.4° |
| C50 | C51 | H73 | 108.4° | 109.5° |
| C50 | C51 | H74 | 108.4° | 109.4° |
| C55 | C50 | H72 | 106.2° | 109.4° |
| C50 | C55 | O12 | 120.5° | 120.8° |
| C50 | C55 | N16 | 116.2° | 118.5° |
| C52 | C51 | H73 | 108.4° | 109.5° |
| C52 | C51 | H74 | 108.4° | 109.5° |
| C51 | C52 | C53 | 110.5° | 109.5° |
| C51 | C52 | C54 | 112.3° | 109.4° |
| C51 | C52 | H75 | 107.7° | 109.5° |
| H73 | C51 | H74 | 109.5° | 109.5° |
| C53 | C52 | C54 | 110.8° | 109.5° |
| C53 | C52 | H75 | 107.7° | 109.5° |
| C52 | C53 | H76 | 109.5° | 109.5° |
| C52 | C53 | H77 | 109.4° | 109.5° |
| C52 | C53 | H78 | 109.5° | 109.5° |
| C54 | C52 | H75 | 107.7° | 109.4° |
| C52 | C54 | H79 | 109.5° | 109.5° |
| C52 | C54 | H80 | 109.5° | 109.5° |
| C52 | C54 | H81 | 109.5° | 109.5° |
| H76 | C53 | H77 | 109.5° | 109.4° |
| H76 | C53 | H78 | 109.5° | 109.5° |
| H77 | C53 | H78 | 109.5° | 109.5° |
| H79 | C54 | H80 | 109.5° | 109.4° |
| H79 | C54 | H81 | 109.4° | 109.5° |
| H80 | C54 | H81 | 109.5° | 109.5° |
| O12 | C55 | N16 | 123.3° | 120.7° |
| C56 | N16 | H82 | 118.9° | 122.0° |
| N16 | C56 | C57 | 110.3° | 108.5° |
| N16 | C56 | C58 | 110.5° | 109.6° |
| N16 | C56 | H83 | 109.2° | 109.6° |
| C56 | N16 | C55 | 122.3° | 115.9° |
| H82 | N16 | C55 | 118.9° | 122.1° |
| C57 | C56 | C58 | 110.3° | 109.6° |
| C57 | C56 | H83 | 108.3° | 109.7° |
| C56 | C57 | O13 | 119.9° | 119.9° |
| C56 | C57 | N17 | 117.4° | 120.2° |
| C58 | C56 | H83 | 108.2° | 109.8° |
| C56 | C58 | C59 | 114.6° | 109.5° |
| C56 | C58 | H84 | 108.2° | 109.5° |
| C56 | C58 | H85 | 108.2° | 109.5° |
| O13 | C57 | N17 | 122.7° | 119.8° |
| C59 | C58 | H84 | 108.2° | 109.5° |
| C59 | C58 | H85 | 108.2° | 109.5° |
| C58 | C59 | C60 | 121.0° | 120.0° |
| C58 | C59 | C61 | 121.0° | 119.9° |
| H84 | C58 | H85 | 109.5° | 109.4° |
| C60 | C59 | C61 | 118.1° | 120.1° |
| C59 | C60 | C62 | 121.0° | 120.1° |
| C59 | C60 | H86 | 119.5° | 120.0° |
| C59 | C61 | C63 | 121.3° | 120.0° |
| C59 | C61 | H87 | 119.3° | 120.0° |
| C62 | C60 | H86 | 119.5° | 120.0° |
| C60 | C62 | C64 | 119.7° | 119.9° |
| C60 | C62 | H88 | 120.2° | 120.0° |
| C63 | C61 | H87 | 119.4° | 120.0° |
| C61 | C63 | C64 | 119.7° | 119.9° |
| C61 | C63 | H89 | 120.2° | 120.0° |
| C64 | C62 | H88 | 120.2° | 120.0° |
| C62 | C64 | C63 | 120.3° | 119.9° |
| C62 | C64 | O14 | 120.3° | 120.0° |
| C64 | C63 | H89 | 120.1° | 120.0° |
| C63 | C64 | O14 | 119.4° | 120.1° |
| C64 | O14 | H90 | 109.5° | 114.0° |
| C65 | N17 | C69 | 112.0° | 109.5° |
| N17 | C65 | C66 | 113.1° | 109.6° |
| N17 | C65 | C67 | 103.2° | 108.0° |
| N17 | C65 | H91 | 110.5° | 109.8° |
| C65 | N17 | C57 | 120.4° | 124.8° |
| N17 | C69 | C68 | 103.7° | 108.8° |
| N17 | C69 | H96 | 110.9° | 109.6° |
| N17 | C69 | H97 | 110.9° | 109.7° |
| C69 | N17 | C57 | 127.6° | 125.7° |
| C66 | C65 | C67 | 110.6° | 110.4° |
| C66 | C65 | H91 | 109.6° | 110.0° |
| C65 | C66 | O15 | 120.2° | 120.1° |
| C65 | C66 | N18 | 116.3° | 119.7° |
| C67 | C65 | H91 | 109.6° | 109.1° |
| C65 | C67 | C68 | 104.5° | 105.8° |
| C65 | C67 | H92 | 110.7° | 110.1° |
| C65 | C67 | H93 | 110.7° | 110.2° |
| O15 | C66 | N18 | 123.5° | 120.1° |
| C68 | C67 | H92 | 110.7° | 110.2° |
| C68 | C67 | H93 | 110.7° | 110.2° |
| C67 | C68 | C69 | 106.8° | 105.4° |
| C67 | C68 | H94 | 110.2° | 110.3° |
| C67 | C68 | H95 | 110.1° | 110.2° |
| H92 | C67 | H93 | 109.5° | 110.2° |
| C69 | C68 | H94 | 110.1° | 110.2° |
| C69 | C68 | H95 | 110.1° | 110.2° |
| C68 | C69 | H96 | 110.9° | 109.6° |
| C68 | C69 | H97 | 110.9° | 109.7° |
| H94 | C68 | H95 | 109.5° | 110.4° |
| H96 | C69 | H97 | 109.4° | 109.4° |
| C70 | N18 | H98 | 118.8° | 122.1° |
| N18 | C70 | C71 | 112.1° | 109.5° |
| N18 | C70 | C72 | 111.4° | 109.2° |
| N18 | C70 | H99 | 108.1° | 109.6° |
| C70 | N18 | C66 | 122.4° | 115.7° |
| H98 | N18 | C66 | 118.8° | 122.2° |
| C71 | C70 | C72 | 110.2° | 109.5° |
| C71 | C70 | H99 | 107.5° | 109.5° |
| C70 | C71 | O16 | 120.5° | 120.0° |
| C70 | C71 | N19 | 128.1° | 120.0° |
| C72 | C70 | H99 | 107.3° | 109.6° |
| C70 | C72 | S2 | 115.6° | 108.6° |
| C70 | C72 | H100 | 107.9° | 109.5° |
| C70 | C72 | H101 | 107.9° | 109.5° |
| O16 | C71 | N19 | 111.3° | 120.0° |
| S2 | C72 | H100 | 107.9° | 109.5° |
| S2 | C72 | H101 | 107.9° | 110.1° |
| C72 | S2 | S1 | 106.0° | 103.1° |
| H100 | C72 | H101 | 109.5° | 109.6° |
| H102 | N19 | H103 | 120.0° | 120.0° |
| H102 | N19 | C71 | 120.0° | 120.0° |
| H103 | N19 | C71 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 173.8° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 7.4° | 0.0° |
| O1 | C1 | N1 | H4 | 172.6° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | N1 | C3 | 166.3° | 179.7° |
| C2 | C1 | N1 | H4 | 13.7° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 173.8° | 179.7° |
| H2 | C2 | C1 | N1 | 53.8° | 59.7° |
| H3 | C2 | C1 | N1 | 66.2° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 121.2° | 120.0° |
| N1 | C3 | C4 | H5 | 120.2° | 120.0° |
| N1 | C3 | C5 | H5 | 119.4° | 120.0° |
| N1 | C3 | C4 | O2 | 60.8° | 19.9° |
| N1 | C3 | C5 | C6 | 147.3° | 65.0° |
| N1 | C3 | C5 | H6 | 26.4° | 55.0° |
| N1 | C3 | C5 | H7 | 91.9° | 175.0° |
| N1 | C3 | C4 | N5 | 119.0° | 160.0° |
| H4 | N1 | C3 | C4 | 104.5° | 120.0° |
| H4 | N1 | C3 | C5 | 17.2° | 120.0° |
| H4 | N1 | C3 | H5 | 135.9° | 0.0° |
| C4 | C3 | C5 | H5 | 118.6° | 120.0° |
| C3 | C4 | O2 | N5 | 179.8° | 179.9° |
| C4 | C3 | C5 | C6 | 90.7° | 175.0° |
| C4 | C3 | C5 | H6 | 148.4° | 65.0° |
| C4 | C3 | C5 | H7 | 30.1° | 55.0° |
| C3 | C4 | N5 | C9 | 179.5° | 180.0° |
| C3 | C4 | N5 | H17 | 0.5° | 0.0° |
| C4 | C3 | N1 | C1 | 75.5° | 60.0° |
| C5 | C3 | C4 | O2 | 60.4° | 100.1° |
| C3 | C5 | C6 | H6 | 120.8° | 119.9° |
| C3 | C5 | C6 | H7 | 120.8° | 120.0° |
| C3 | C5 | H6 | H7 | 117.4° | 120.0° |
| C3 | C5 | C6 | C7 | 102.9° | 180.0° |
| C3 | C5 | C6 | H8 | 136.8° | 60.0° |
| C3 | C5 | C6 | H9 | 17.4° | 60.0° |
| C5 | C3 | N1 | C1 | 162.8° | 60.0° |
| C5 | C3 | C4 | N5 | 119.8° | 80.0° |
| H5 | C3 | C4 | O2 | 179.0° | 140.0° |
| H5 | C3 | C5 | C6 | 27.9° | 55.0° |
| H5 | C3 | C5 | H6 | 93.0° | 175.0° |
| H5 | C3 | C5 | H7 | 148.7° | 65.0° |
| H5 | C3 | N1 | C1 | 44.1° | 180.0° |
| H5 | C3 | C4 | N5 | 1.2° | 40.0° |
| O2 | C4 | N5 | C9 | 0.6° | 0.0° |
| O2 | C4 | N5 | H17 | 179.4° | 180.0° |
| C6 | C5 | H6 | H7 | 117.4° | 120.0° |
| C5 | C6 | C7 | H8 | 120.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | H8 | H9 | 119.2° | 120.0° |
| C5 | C6 | C7 | N2 | 178.3° | 180.0° |
| C5 | C6 | C7 | H10 | 58.0° | 60.0° |
| C5 | C6 | C7 | H11 | 61.4° | 59.9° |
| H6 | C5 | C6 | C7 | 17.9° | 60.0° |
| H6 | C5 | C6 | H8 | 102.4° | 180.0° |
| H6 | C5 | C6 | H9 | 138.2° | 60.0° |
| H7 | C5 | C6 | C7 | 136.3° | 60.0° |
| H7 | C5 | C6 | H8 | 16.0° | 60.0° |
| H7 | C5 | C6 | H9 | 103.5° | 180.0° |
| C7 | C6 | H8 | H9 | 119.1° | 120.0° |
| C6 | C7 | N2 | H10 | 120.3° | 120.0° |
| C6 | C7 | N2 | H11 | 120.3° | 120.0° |
| C6 | C7 | H10 | H11 | 119.1° | 119.9° |
| C6 | C7 | N2 | C8 | 170.6° | 180.0° |
| C6 | C7 | N2 | H12 | 9.5° | 0.0° |
| H8 | C6 | C7 | N2 | 61.4° | 59.9° |
| H8 | C6 | C7 | H10 | 178.3° | 180.0° |
| H8 | C6 | C7 | H11 | 58.9° | 60.1° |
| H9 | C6 | C7 | N2 | 58.0° | 60.0° |
| H9 | C6 | C7 | H10 | 62.3° | 60.1° |
| H9 | C6 | C7 | H11 | 178.3° | 180.0° |
| N2 | C7 | H10 | H11 | 119.1° | 120.0° |
| C7 | N2 | C8 | H12 | 180.0° | 180.0° |
| C7 | N2 | C8 | N3 | 0.0° | 0.1° |
| C7 | N2 | C8 | N4 | 179.7° | 180.0° |
| H10 | C7 | N2 | C8 | 50.3° | 59.9° |
| H10 | C7 | N2 | H12 | 129.8° | 120.0° |
| H11 | C7 | N2 | C8 | 69.1° | 60.1° |
| H11 | C7 | N2 | H12 | 110.8° | 120.0° |
| N2 | C8 | N3 | N4 | 179.7° | 180.0° |
| N2 | C8 | N3 | H13 | 179.7° | 0.1° |
| N2 | C8 | N3 | H14 | 0.3° | 180.0° |
| N2 | C8 | N4 | H15 | 179.7° | 179.9° |
| N2 | C8 | N4 | H16 | 0.3° | 0.0° |
| H12 | N2 | C8 | N3 | 179.9° | 180.0° |
| H12 | N2 | C8 | N4 | 0.3° | 0.0° |
| C8 | N3 | H13 | H14 | 180.0° | 180.0° |
| N3 | C8 | N4 | H15 | 0.0° | 0.0° |
| N3 | C8 | N4 | H16 | 180.0° | 179.9° |
| N4 | C8 | N3 | H13 | 0.0° | 180.0° |
| N4 | C8 | N3 | H14 | 180.0° | 0.0° |
| C8 | N4 | H15 | H16 | 180.0° | 179.9° |
| C9 | N5 | H17 | C4 | 180.0° | 180.0° |
| N5 | C9 | C10 | C11 | 124.1° | 120.0° |
| N5 | C9 | C10 | H18 | 119.2° | 120.0° |
| N5 | C9 | C11 | H18 | 118.1° | 120.0° |
| N5 | C9 | C10 | O3 | 45.9° | 0.0° |
| N5 | C9 | C11 | C12 | 75.0° | 65.0° |
| N5 | C9 | C11 | H19 | 45.6° | 55.0° |
| N5 | C9 | C11 | H20 | 164.4° | 175.0° |
| N5 | C9 | C10 | N6 | 159.9° | 180.0° |
| H17 | N5 | C9 | C10 | 48.9° | 25.0° |
| H17 | N5 | C9 | C11 | 74.8° | 95.0° |
| H17 | N5 | C9 | H18 | 167.7° | 145.0° |
| C10 | C9 | C11 | H18 | 116.7° | 120.0° |
| C9 | C10 | O3 | N6 | 159.2° | 180.0° |
| C10 | C9 | C11 | C12 | 159.8° | 175.0° |
| C10 | C9 | C11 | H19 | 79.6° | 65.0° |
| C10 | C9 | C11 | H20 | 39.1° | 55.0° |
| C9 | C10 | N6 | C19 | 167.5° | 180.0° |
| C9 | C10 | N6 | H27 | 12.5° | 0.0° |
| C10 | C9 | N5 | C4 | 131.1° | 155.0° |
| C11 | C9 | C10 | O3 | 78.3° | 120.0° |
| C9 | C11 | C12 | H19 | 120.6° | 120.0° |
| C9 | C11 | C12 | H20 | 120.6° | 120.0° |
| C9 | C11 | H19 | H20 | 118.0° | 120.1° |
| C9 | C11 | C12 | C13 | 88.9° | 90.0° |
| C9 | C11 | C12 | C14 | 91.0° | 90.3° |
| C11 | C9 | N5 | C4 | 105.3° | 85.0° |
| C11 | C9 | C10 | N6 | 75.9° | 60.0° |
| H18 | C9 | C10 | O3 | 165.1° | 120.0° |
| H18 | C9 | C11 | C12 | 43.1° | 55.0° |
| H18 | C9 | C11 | H19 | 163.7° | 175.0° |
| H18 | C9 | C11 | H20 | 77.5° | 65.0° |
| H18 | C9 | N5 | C4 | 12.3° | 35.0° |
| H18 | C9 | C10 | N6 | 40.8° | 60.0° |
| O3 | C10 | N6 | C19 | 35.4° | 0.0° |
| O3 | C10 | N6 | H27 | 144.6° | 180.0° |
| C12 | C11 | H19 | H20 | 118.0° | 120.0° |
| C11 | C12 | C13 | C14 | 179.8° | 179.8° |
| C11 | C12 | C13 | C15 | 179.9° | 180.0° |
| C11 | C12 | C13 | H21 | 0.1° | 0.0° |
| C11 | C12 | C14 | C16 | 179.8° | 180.0° |
| C11 | C12 | C14 | H22 | 0.2° | 0.0° |
| H19 | C11 | C12 | C13 | 150.5° | 30.0° |
| H19 | C11 | C12 | C14 | 29.7° | 149.7° |
| H20 | C11 | C12 | C13 | 31.7° | 150.0° |
| H20 | C11 | C12 | C14 | 148.4° | 29.8° |
| C12 | C13 | C15 | H21 | 180.0° | 179.9° |
| C13 | C12 | C14 | C16 | 0.0° | 0.2° |
| C13 | C12 | C14 | H22 | 180.0° | 179.7° |
| C12 | C13 | C15 | C17 | 0.0° | 0.1° |
| C12 | C13 | C15 | H23 | 180.0° | 180.0° |
| C14 | C12 | C13 | C15 | 0.0° | 0.3° |
| C14 | C12 | C13 | H21 | 180.0° | 179.8° |
| C12 | C14 | C16 | H22 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.0° | 0.0° |
| C12 | C14 | C16 | H24 | 180.0° | 180.0° |
| C13 | C15 | C17 | H23 | 180.0° | 179.9° |
| C13 | C15 | C17 | C16 | 0.0° | 0.1° |
| C13 | C15 | C17 | H25 | 180.0° | 180.0° |
| H21 | C13 | C15 | C17 | 180.0° | 180.0° |
| H21 | C13 | C15 | H23 | 0.0° | 0.0° |
| C14 | C16 | C17 | C15 | 0.0° | 0.2° |
| C14 | C16 | C17 | H24 | 180.0° | 180.0° |
| C14 | C16 | C17 | H25 | 180.0° | 179.9° |
| H22 | C14 | C16 | C17 | 180.0° | 180.0° |
| H22 | C14 | C16 | H24 | 0.0° | 0.0° |
| C15 | C17 | C16 | H25 | 180.0° | 179.9° |
| C15 | C17 | C16 | H24 | 180.0° | 179.8° |
| H23 | C15 | C17 | C16 | 180.0° | 179.8° |
| H23 | C15 | C17 | H25 | 0.0° | 0.1° |
| H24 | C16 | C17 | H25 | 0.0° | 0.1° |
| O4 | C18 | C19 | N7 | 170.5° | 179.8° |
| O4 | C18 | C19 | C20 | 69.3° | 76.4° |
| O4 | C18 | C19 | H26 | 170.2° | 163.7° |
| O4 | C18 | C19 | N6 | 53.6° | 43.5° |
| O4 | C18 | N7 | C23 | 25.8° | 0.7° |
| O4 | C18 | N7 | H34 | 154.2° | 179.2° |
| C18 | C19 | C20 | H26 | 120.7° | 119.9° |
| C18 | C19 | C20 | N6 | 119.2° | 119.9° |
| C18 | C19 | H26 | N6 | 114.4° | 120.1° |
| C18 | C19 | N6 | H27 | 16.2° | 27.8° |
| C18 | C19 | C20 | C21 | 164.4° | 123.8° |
| C18 | C19 | C20 | C22 | 43.5° | 3.8° |
| C18 | C19 | C20 | S1 | 79.1° | 116.2° |
| C19 | C18 | N7 | C23 | 165.0° | 179.5° |
| C19 | C18 | N7 | H34 | 15.0° | 0.6° |
| C18 | C19 | N6 | C10 | 163.8° | 152.2° |
| C20 | C19 | H26 | N6 | 122.0° | 120.1° |
| C20 | C19 | N6 | H27 | 107.6° | 91.9° |
| C19 | C20 | C21 | C22 | 124.8° | 120.0° |
| C19 | C20 | C21 | S1 | 120.5° | 119.9° |
| C19 | C20 | C22 | S1 | 123.9° | 119.9° |
| C19 | C20 | C21 | H28 | 180.0° | 64.9° |
| C19 | C20 | C21 | H29 | 60.0° | 175.2° |
| C19 | C20 | C21 | H30 | 60.0° | 55.2° |
| C19 | C20 | C22 | H31 | 180.0° | 60.0° |
| C19 | C20 | C22 | H32 | 60.0° | 180.0° |
| C19 | C20 | C22 | H33 | 60.0° | 60.0° |
| C20 | C19 | N6 | C10 | 72.4° | 88.0° |
| C20 | C19 | C18 | N7 | 120.2° | 103.3° |
| C19 | C20 | S1 | S2 | 101.7° | 122.6° |
| H26 | C19 | N6 | H27 | 132.7° | 148.0° |
| H26 | C19 | C20 | C21 | 43.7° | 3.9° |
| H26 | C19 | C20 | C22 | 77.2° | 116.2° |
| H26 | C19 | C20 | S1 | 160.2° | 123.9° |
| H26 | C19 | N6 | C10 | 47.3° | 32.0° |
| H26 | C19 | C18 | N7 | 0.3° | 16.6° |
| C19 | N6 | H27 | C10 | 180.0° | 180.0° |
| N6 | C19 | C20 | C21 | 76.4° | 116.3° |
| N6 | C19 | C20 | C22 | 162.7° | 123.7° |
| N6 | C19 | C20 | S1 | 40.1° | 3.7° |
| N6 | C19 | C18 | N7 | 117.0° | 136.7° |
| C21 | C20 | C22 | S1 | 111.8° | 120.1° |
| C20 | C21 | H28 | H29 | 120.0° | 119.9° |
| C20 | C21 | H28 | H30 | 120.0° | 120.1° |
| C20 | C21 | H29 | H30 | 120.0° | 120.0° |
| C21 | C20 | C22 | H31 | 55.7° | 60.0° |
| C21 | C20 | C22 | H32 | 175.7° | 60.0° |
| C21 | C20 | C22 | H33 | 64.3° | 180.0° |
| C21 | C20 | S1 | S2 | 19.8° | 2.6° |
| C22 | C20 | C21 | H28 | 55.2° | 175.1° |
| C22 | C20 | C21 | H29 | 64.8° | 55.2° |
| C22 | C20 | C21 | H30 | 175.2° | 64.8° |
| C20 | C22 | H31 | H32 | 120.0° | 119.9° |
| C20 | C22 | H31 | H33 | 120.0° | 120.0° |
| C20 | C22 | H32 | H33 | 120.0° | 120.0° |
| C22 | C20 | S1 | S2 | 133.0° | 117.5° |
| H28 | C21 | H29 | H30 | 120.0° | 120.0° |
| H28 | C21 | C20 | S1 | 59.5° | 55.1° |
| H29 | C21 | C20 | S1 | 179.5° | 64.9° |
| H30 | C21 | C20 | S1 | 60.5° | 175.1° |
| H31 | C22 | H32 | H33 | 120.0° | 120.1° |
| H31 | C22 | C20 | S1 | 56.1° | 180.0° |
| H32 | C22 | C20 | S1 | 63.8° | 60.1° |
| H33 | C22 | C20 | S1 | 176.1° | 59.9° |
| C20 | S1 | S2 | C72 | 152.2° | 121.4° |
| C23 | N7 | H34 | C18 | 180.0° | 179.9° |
| N7 | C23 | C24 | C25 | 124.5° | 119.9° |
| N7 | C23 | C24 | H35 | 118.4° | 119.9° |
| N7 | C23 | C25 | H35 | 119.1° | 120.2° |
| N7 | C23 | C24 | O5 | 50.2° | 31.2° |
| N7 | C23 | C25 | O6 | 56.9° | 65.0° |
| N7 | C23 | C25 | C26 | 177.1° | 55.0° |
| N7 | C23 | C25 | H36 | 63.2° | 175.0° |
| N7 | C23 | C24 | N8 | 129.3° | 148.8° |
| H34 | N7 | C23 | C24 | 134.9° | 19.3° |
| H34 | N7 | C23 | C25 | 11.3° | 100.5° |
| H34 | N7 | C23 | H35 | 107.2° | 139.2° |
| C24 | C23 | C25 | H35 | 117.3° | 120.2° |
| C23 | C24 | O5 | N8 | 179.4° | 180.0° |
| C24 | C23 | C25 | O6 | 179.5° | 54.5° |
| C24 | C23 | C25 | C26 | 59.4° | 174.5° |
| C24 | C23 | C25 | H36 | 60.3° | 65.5° |
| C23 | C24 | N8 | C27 | 179.1° | 179.7° |
| C23 | C24 | N8 | H41 | 0.9° | 0.3° |
| C24 | C23 | N7 | C18 | 45.2° | 160.6° |
| C25 | C23 | C24 | O5 | 74.3° | 88.7° |
| C23 | C25 | O6 | C26 | 121.7° | 120.0° |
| C23 | C25 | O6 | H36 | 119.2° | 120.0° |
| C23 | C25 | C26 | H36 | 119.5° | 120.0° |
| C23 | C25 | O6 | H37 | 180.0° | 180.0° |
| C23 | C25 | C26 | H38 | 180.0° | 180.0° |
| C23 | C25 | C26 | H39 | 60.0° | 60.0° |
| C23 | C25 | C26 | H40 | 60.0° | 60.0° |
| C25 | C23 | N7 | C18 | 168.8° | 79.6° |
| C25 | C23 | C24 | N8 | 106.2° | 91.3° |
| H35 | C23 | C24 | O5 | 168.6° | 151.0° |
| H35 | C23 | C25 | O6 | 62.2° | 174.7° |
| H35 | C23 | C25 | C26 | 57.9° | 65.3° |
| H35 | C23 | C25 | H36 | 177.6° | 54.7° |
| H35 | C23 | N7 | C18 | 72.8° | 40.7° |
| H35 | C23 | C24 | N8 | 10.9° | 29.0° |
| O5 | C24 | N8 | C27 | 1.4° | 0.3° |
| O5 | C24 | N8 | H41 | 178.6° | 179.7° |
| O6 | C25 | C26 | H36 | 119.9° | 120.0° |
| O6 | C25 | C26 | H38 | 59.4° | 60.0° |
| O6 | C25 | C26 | H39 | 179.4° | 180.0° |
| O6 | C25 | C26 | H40 | 60.6° | 60.0° |
| C26 | C25 | O6 | H37 | 58.3° | 60.0° |
| C25 | C26 | H38 | H39 | 120.0° | 120.0° |
| C25 | C26 | H38 | H40 | 120.0° | 120.0° |
| C25 | C26 | H39 | H40 | 120.0° | 120.0° |
| H36 | C25 | O6 | H37 | 60.8° | 60.0° |
| H36 | C25 | C26 | H38 | 60.5° | 60.0° |
| H36 | C25 | C26 | H39 | 59.5° | 60.0° |
| H36 | C25 | C26 | H40 | 179.5° | 180.0° |
| H38 | C26 | H39 | H40 | 120.0° | 120.0° |
| C27 | N8 | H41 | C24 | 180.0° | 180.0° |
| N8 | C27 | C28 | H42 | 120.5° | 119.9° |
| N8 | C27 | C28 | H43 | 120.5° | 119.8° |
| N8 | C27 | H42 | H43 | 118.3° | 120.3° |
| N8 | C27 | C28 | O7 | 8.6° | 28.5° |
| N8 | C27 | C28 | N9 | 171.3° | 151.5° |
| H41 | N8 | C27 | C28 | 102.7° | 30.9° |
| H41 | N8 | C27 | H42 | 136.7° | 89.0° |
| H41 | N8 | C27 | H43 | 17.8° | 150.6° |
| C28 | C27 | H42 | H43 | 118.4° | 120.2° |
| C27 | C28 | O7 | N9 | 180.0° | 179.9° |
| C27 | C28 | N9 | C29 | 178.5° | 179.9° |
| C27 | C28 | N9 | H44 | 1.4° | 0.1° |
| C28 | C27 | N8 | C24 | 77.2° | 149.2° |
| H42 | C27 | C28 | O7 | 129.2° | 91.4° |
| H42 | C27 | N8 | C24 | 43.3° | 91.0° |
| H42 | C27 | C28 | N9 | 50.8° | 88.6° |
| H43 | C27 | C28 | O7 | 111.9° | 148.3° |
| H43 | C27 | N8 | C24 | 162.2° | 29.4° |
| H43 | C27 | C28 | N9 | 68.1° | 31.8° |
| O7 | C28 | N9 | C29 | 1.5° | 0.0° |
| O7 | C28 | N9 | H44 | 178.5° | 180.0° |
| C29 | N9 | H44 | C28 | 180.0° | 180.0° |
| N9 | C29 | C30 | C31 | 123.6° | 119.8° |
| N9 | C29 | C30 | H45 | 118.9° | 119.8° |
| N9 | C29 | C31 | H45 | 118.7° | 120.3° |
| N9 | C29 | C30 | O8 | 153.5° | 21.3° |
| N9 | C29 | C31 | C32 | 179.5° | 65.0° |
| N9 | C29 | C31 | H46 | 58.9° | 55.0° |
| N9 | C29 | C31 | H47 | 59.8° | 174.9° |
| N9 | C29 | C30 | N12 | 26.2° | 158.6° |
| H44 | N9 | C29 | C30 | 114.6° | 28.3° |
| H44 | N9 | C29 | C31 | 8.8° | 91.5° |
| H44 | N9 | C29 | H45 | 127.0° | 148.2° |
| C30 | C29 | C31 | H45 | 117.6° | 120.3° |
| C29 | C30 | O8 | N12 | 179.7° | 179.9° |
| C30 | C29 | C31 | C32 | 56.7° | 175.6° |
| C30 | C29 | C31 | H46 | 177.3° | 64.4° |
| C30 | C29 | C31 | H47 | 63.9° | 55.6° |
| C29 | C30 | N12 | C35 | 177.2° | 179.4° |
| C29 | C30 | N12 | H52 | 2.8° | 0.6° |
| C30 | C29 | N9 | C28 | 65.3° | 151.7° |
| C31 | C29 | C30 | O8 | 82.9° | 98.5° |
| C29 | C31 | C32 | H46 | 120.6° | 119.9° |
| C29 | C31 | C32 | H47 | 120.7° | 120.0° |
| C29 | C31 | H46 | H47 | 118.1° | 120.0° |
| C29 | C31 | C32 | N10 | 74.5° | 95.0° |
| C29 | C31 | C32 | C33 | 104.5° | 85.3° |
| C31 | C29 | N9 | C28 | 171.2° | 88.5° |
| C31 | C29 | C30 | N12 | 97.3° | 81.6° |
| H45 | C29 | C30 | O8 | 34.6° | 141.2° |
| H45 | C29 | C31 | C32 | 60.9° | 55.3° |
| H45 | C29 | C31 | H46 | 59.7° | 175.3° |
| H45 | C29 | C31 | H47 | 178.5° | 64.7° |
| H45 | C29 | N9 | C28 | 53.1° | 31.9° |
| H45 | C29 | C30 | N12 | 145.1° | 38.8° |
| O8 | C30 | N12 | C35 | 2.5° | 0.6° |
| O8 | C30 | N12 | H52 | 177.4° | 179.3° |
| C32 | C31 | H46 | H47 | 118.0° | 120.1° |
| C31 | C32 | N10 | C33 | 179.2° | 179.8° |
| C31 | C32 | N10 | C34 | 179.5° | 180.0° |
| C31 | C32 | N10 | H48 | 0.5° | 0.1° |
| C31 | C32 | C33 | N11 | 179.4° | 180.0° |
| C31 | C32 | C33 | H49 | 0.6° | 0.0° |
| H46 | C31 | C32 | N10 | 46.1° | 24.9° |
| H46 | C31 | C32 | C33 | 134.9° | 154.8° |
| H47 | C31 | C32 | N10 | 164.8° | 145.0° |
| H47 | C31 | C32 | C33 | 16.2° | 34.7° |
| C32 | N10 | C34 | H48 | 180.0° | 179.9° |
| N10 | C32 | C33 | N11 | 0.3° | 0.2° |
| N10 | C32 | C33 | H49 | 179.7° | 179.7° |
| C32 | N10 | C34 | N11 | 0.1° | 0.2° |
| C32 | N10 | C34 | H50 | 179.9° | 180.0° |
| C33 | C32 | N10 | C34 | 0.2° | 0.2° |
| C33 | C32 | N10 | H48 | 179.8° | 179.8° |
| C32 | C33 | N11 | H49 | 180.0° | 179.9° |
| C32 | C33 | N11 | C34 | 0.3° | 0.1° |
| C32 | C33 | N11 | H51 | 179.7° | 179.9° |
| N10 | C34 | N11 | C33 | 0.2° | 0.0° |
| N10 | C34 | N11 | H50 | 180.0° | 179.8° |
| N10 | C34 | N11 | H51 | 179.8° | 179.8° |
| H48 | N10 | C34 | N11 | 179.9° | 179.9° |
| H48 | N10 | C34 | H50 | 0.1° | 0.1° |
| C33 | N11 | C34 | H51 | 180.0° | 179.8° |
| C33 | N11 | C34 | H50 | 179.9° | 179.9° |
| H49 | C33 | N11 | C34 | 179.7° | 179.8° |
| H49 | C33 | N11 | H51 | 0.3° | 0.0° |
| H50 | C34 | N11 | H51 | 0.1° | 0.0° |
| C35 | N12 | H52 | C30 | 180.0° | 180.0° |
| N12 | C35 | C36 | C37 | 124.1° | 119.8° |
| N12 | C35 | C36 | H53 | 118.7° | 119.8° |
| N12 | C35 | C37 | H53 | 117.9° | 120.4° |
| N12 | C35 | C36 | O9 | 153.1° | 24.0° |
| N12 | C35 | C37 | C38 | 61.3° | 55.2° |
| N12 | C35 | C37 | H54 | 59.3° | 175.3° |
| N12 | C35 | C37 | H55 | 178.1° | 64.8° |
| N12 | C35 | C36 | N13 | 27.5° | 156.0° |
| H52 | N12 | C35 | C36 | 63.0° | 32.3° |
| H52 | N12 | C35 | C37 | 61.4° | 152.1° |
| H52 | N12 | C35 | H53 | 178.8° | 87.5° |
| C36 | C35 | C37 | H53 | 117.2° | 120.3° |
| C35 | C36 | O9 | N13 | 179.4° | 180.0° |
| C36 | C35 | C37 | C38 | 173.8° | 64.1° |
| C36 | C35 | C37 | H54 | 65.6° | 56.0° |
| C36 | C35 | C37 | H55 | 53.1° | 175.9° |
| C35 | C36 | N13 | C44 | 179.7° | 179.7° |
| C35 | C36 | N13 | H61 | 0.3° | 0.3° |
| C36 | C35 | N12 | C30 | 117.0° | 147.7° |
| C37 | C35 | C36 | O9 | 29.0° | 143.8° |
| C35 | C37 | C38 | H54 | 120.6° | 120.1° |
| C35 | C37 | C38 | H55 | 120.6° | 119.9° |
| C35 | C37 | H54 | H55 | 118.1° | 119.9° |
| C35 | C37 | C38 | C39 | 68.4° | 54.3° |
| C35 | C37 | C38 | C40 | 112.1° | 126.1° |
| C37 | C35 | N12 | C30 | 118.6° | 27.9° |
| C37 | C35 | C36 | N13 | 151.6° | 36.2° |
| H53 | C35 | C36 | O9 | 88.2° | 95.8° |
| H53 | C35 | C37 | C38 | 56.6° | 175.5° |
| H53 | C35 | C37 | H54 | 177.2° | 64.4° |
| H53 | C35 | C37 | H55 | 64.0° | 55.6° |
| H53 | C35 | N12 | C30 | 1.2° | 92.6° |
| H53 | C35 | C36 | N13 | 91.3° | 84.2° |
| O9 | C36 | N13 | C44 | 0.3° | 0.3° |
| O9 | C36 | N13 | H61 | 179.7° | 179.7° |
| C38 | C37 | H54 | H55 | 118.0° | 120.0° |
| C37 | C38 | C39 | C40 | 179.5° | 179.7° |
| C37 | C38 | C39 | C41 | 179.8° | 180.0° |
| C37 | C38 | C39 | H56 | 0.2° | 0.0° |
| C37 | C38 | C40 | C42 | 179.6° | 180.0° |
| C37 | C38 | C40 | H57 | 0.4° | 0.0° |
| H54 | C37 | C38 | C39 | 171.0° | 65.8° |
| H54 | C37 | C38 | C40 | 8.5° | 113.9° |
| H55 | C37 | C38 | C39 | 52.2° | 174.2° |
| H55 | C37 | C38 | C40 | 127.2° | 6.1° |
| C38 | C39 | C41 | H56 | 180.0° | 180.0° |
| C39 | C38 | C40 | C42 | 0.2° | 0.3° |
| C39 | C38 | C40 | H57 | 179.8° | 179.7° |
| C38 | C39 | C41 | C43 | 0.3° | 0.0° |
| C38 | C39 | C41 | H58 | 179.7° | 180.0° |
| C40 | C38 | C39 | C41 | 0.3° | 0.3° |
| C40 | C38 | C39 | H56 | 179.7° | 179.7° |
| C38 | C40 | C42 | H57 | 180.0° | 180.0° |
| C38 | C40 | C42 | C43 | 0.0° | 0.0° |
| C38 | C40 | C42 | H59 | 180.0° | 180.0° |
| C39 | C41 | C43 | H58 | 180.0° | 180.0° |
| C39 | C41 | C43 | C42 | 0.1° | 0.2° |
| C39 | C41 | C43 | H60 | 179.8° | 180.0° |
| H56 | C39 | C41 | C43 | 179.7° | 180.0° |
| H56 | C39 | C41 | H58 | 0.3° | 0.0° |
| C40 | C42 | C43 | C41 | 0.0° | 0.2° |
| C40 | C42 | C43 | H59 | 180.0° | 180.0° |
| C40 | C42 | C43 | H60 | 180.0° | 180.0° |
| H57 | C40 | C42 | C43 | 180.0° | 180.0° |
| H57 | C40 | C42 | H59 | 0.0° | 0.1° |
| C41 | C43 | C42 | H60 | 180.0° | 179.8° |
| C41 | C43 | C42 | H59 | 180.0° | 179.7° |
| H58 | C41 | C43 | C42 | 179.9° | 179.7° |
| H58 | C41 | C43 | H60 | 0.1° | 0.0° |
| H59 | C42 | C43 | H60 | 0.0° | 0.0° |
| C44 | N13 | H61 | C36 | 180.0° | 180.0° |
| N13 | C44 | C45 | H62 | 120.6° | 119.7° |
| N13 | C44 | C45 | H63 | 120.6° | 119.8° |
| N13 | C44 | H62 | H63 | 118.2° | 120.3° |
| N13 | C44 | C45 | O10 | 3.0° | 20.4° |
| N13 | C44 | C45 | N14 | 176.7° | 159.6° |
| H61 | N13 | C44 | C45 | 94.9° | 34.8° |
| H61 | N13 | C44 | H62 | 25.7° | 154.6° |
| H61 | N13 | C44 | H63 | 144.4° | 85.0° |
| C45 | C44 | H62 | H63 | 118.2° | 120.5° |
| C44 | C45 | O10 | N14 | 179.7° | 179.9° |
| C44 | C45 | N14 | C46 | 176.4° | 178.5° |
| C44 | C45 | N14 | C48 | 3.3° | 1.4° |
| C45 | C44 | N13 | C36 | 85.1° | 145.1° |
| H62 | C44 | C45 | O10 | 123.6° | 140.2° |
| H62 | C44 | N13 | C36 | 154.3° | 25.4° |
| H62 | C44 | C45 | N14 | 56.1° | 39.9° |
| H63 | C44 | C45 | O10 | 117.6° | 99.4° |
| H63 | C44 | N13 | C36 | 35.6° | 95.0° |
| H63 | C44 | C45 | N14 | 62.7° | 80.6° |
| O10 | C45 | N14 | C46 | 3.3° | 1.6° |
| O10 | C45 | N14 | C48 | 177.0° | 178.5° |
| C46 | N14 | C48 | C45 | 179.7° | 179.9° |
| N14 | C46 | C47 | H64 | 120.4° | 119.7° |
| N14 | C46 | C47 | H65 | 120.4° | 119.7° |
| N14 | C46 | H64 | H65 | 118.9° | 120.5° |
| N14 | C46 | C47 | O11 | 20.3° | 3.3° |
| C46 | N14 | C48 | H66 | 180.0° | 179.9° |
| C46 | N14 | C48 | H67 | 60.0° | 60.0° |
| C46 | N14 | C48 | H68 | 60.0° | 60.0° |
| N14 | C46 | C47 | N15 | 159.3° | 176.7° |
| C48 | N14 | C46 | C47 | 89.9° | 49.6° |
| C48 | N14 | C46 | H64 | 30.4° | 70.1° |
| C48 | N14 | C46 | H65 | 149.7° | 169.2° |
| N14 | C48 | H66 | H67 | 120.0° | 120.0° |
| N14 | C48 | H66 | H68 | 120.0° | 120.0° |
| N14 | C48 | H67 | H68 | 120.0° | 120.0° |
| C47 | C46 | H64 | H65 | 118.9° | 120.5° |
| C46 | C47 | O11 | N15 | 179.5° | 180.0° |
| C46 | C47 | N15 | C49 | 3.1° | 13.6° |
| C46 | C47 | N15 | C50 | 177.2° | 166.4° |
| C47 | C46 | N14 | C45 | 89.8° | 130.4° |
| H64 | C46 | C47 | O11 | 140.6° | 122.9° |
| H64 | C46 | N14 | C45 | 149.8° | 110.0° |
| H64 | C46 | C47 | N15 | 38.9° | 57.0° |
| H65 | C46 | C47 | O11 | 100.1° | 116.4° |
| H65 | C46 | N14 | C45 | 30.5° | 10.7° |
| H65 | C46 | C47 | N15 | 80.3° | 63.6° |
| O11 | C47 | N15 | C49 | 176.4° | 166.5° |
| O11 | C47 | N15 | C50 | 3.3° | 13.6° |
| H66 | C48 | H67 | H68 | 120.0° | 120.0° |
| H66 | C48 | N14 | C45 | 0.2° | 0.0° |
| H67 | C48 | N14 | C45 | 120.3° | 120.0° |
| H68 | C48 | N14 | C45 | 119.8° | 120.0° |
| C49 | N15 | C50 | C47 | 179.7° | 180.0° |
| N15 | C49 | H69 | H70 | 120.0° | 120.0° |
| N15 | C49 | H69 | H71 | 120.0° | 120.0° |
| N15 | C49 | H70 | H71 | 120.0° | 120.0° |
| C49 | N15 | C50 | C51 | 54.9° | 82.7° |
| C49 | N15 | C50 | C55 | 72.1° | 37.4° |
| C49 | N15 | C50 | H72 | 171.1° | 157.4° |
| C50 | N15 | C49 | H69 | 180.0° | 85.9° |
| C50 | N15 | C49 | H70 | 60.0° | 34.1° |
| C50 | N15 | C49 | H71 | 60.0° | 154.1° |
| N15 | C50 | C51 | C55 | 129.0° | 120.1° |
| N15 | C50 | C51 | H72 | 116.6° | 119.9° |
| N15 | C50 | C55 | H72 | 117.0° | 120.0° |
| N15 | C50 | C51 | C52 | 64.3° | 177.5° |
| N15 | C50 | C51 | H73 | 56.3° | 57.5° |
| N15 | C50 | C51 | H74 | 175.1° | 62.6° |
| N15 | C50 | C55 | O12 | 50.2° | 23.8° |
| N15 | C50 | C55 | N16 | 129.7° | 156.1° |
| H69 | C49 | H70 | H71 | 120.0° | 120.0° |
| H69 | C49 | N15 | C47 | 0.3° | 94.2° |
| H70 | C49 | N15 | C47 | 120.3° | 145.9° |
| H71 | C49 | N15 | C47 | 119.7° | 25.9° |
| C51 | C50 | C55 | H72 | 114.2° | 119.9° |
| C50 | C51 | C52 | H73 | 120.6° | 120.0° |
| C50 | C51 | C52 | H74 | 120.7° | 119.9° |
| C50 | C51 | H73 | H74 | 118.0° | 120.0° |
| C50 | C51 | C52 | C53 | 159.5° | 65.9° |
| C50 | C51 | C52 | C54 | 76.3° | 174.1° |
| C50 | C51 | C52 | H75 | 42.0° | 54.1° |
| C51 | C50 | C55 | O12 | 78.6° | 96.3° |
| C51 | C50 | N15 | C47 | 124.8° | 97.3° |
| C51 | C50 | C55 | N16 | 101.5° | 83.8° |
| C55 | C50 | C51 | C52 | 166.7° | 62.4° |
| C55 | C50 | C51 | H73 | 72.7° | 177.6° |
| C55 | C50 | C51 | H74 | 46.1° | 57.6° |
| C50 | C55 | O12 | N16 | 180.0° | 179.9° |
| C50 | C55 | N16 | C56 | 175.9° | 178.2° |
| C50 | C55 | N16 | H82 | 4.1° | 1.8° |
| C55 | C50 | N15 | C47 | 108.1° | 142.7° |
| H72 | C50 | C51 | C52 | 52.3° | 57.6° |
| H72 | C50 | C51 | H73 | 173.0° | 62.4° |
| H72 | C50 | C51 | H74 | 68.3° | 177.5° |
| H72 | C50 | C55 | O12 | 167.2° | 143.8° |
| H72 | C50 | N15 | C47 | 8.6° | 22.6° |
| H72 | C50 | C55 | N16 | 12.7° | 36.1° |
| C52 | C51 | H73 | H74 | 118.0° | 120.0° |
| C51 | C52 | C53 | C54 | 125.1° | 120.0° |
| C51 | C52 | C53 | H75 | 117.4° | 120.0° |
| C51 | C52 | C54 | H75 | 118.4° | 120.0° |
| C51 | C52 | C53 | H76 | 180.0° | 56.2° |
| C51 | C52 | C53 | H77 | 60.0° | 63.8° |
| C51 | C52 | C53 | H78 | 60.0° | 176.2° |
| C51 | C52 | C54 | H79 | 180.0° | 60.0° |
| C51 | C52 | C54 | H80 | 60.0° | 180.0° |
| C51 | C52 | C54 | H81 | 60.0° | 60.0° |
| H73 | C51 | C52 | C53 | 38.8° | 54.1° |
| H73 | C51 | C52 | C54 | 163.0° | 65.9° |
| H73 | C51 | C52 | H75 | 78.6° | 174.1° |
| H74 | C51 | C52 | C53 | 79.9° | 174.2° |
| H74 | C51 | C52 | C54 | 44.3° | 54.2° |
| H74 | C51 | C52 | H75 | 162.7° | 65.8° |
| C53 | C52 | C54 | H75 | 117.6° | 120.0° |
| C52 | C53 | H76 | H77 | 120.0° | 120.0° |
| C52 | C53 | H76 | H78 | 120.0° | 120.0° |
| C52 | C53 | H77 | H78 | 120.0° | 120.0° |
| C53 | C52 | C54 | H79 | 55.9° | 180.0° |
| C53 | C52 | C54 | H80 | 64.1° | 60.0° |
| C53 | C52 | C54 | H81 | 175.9° | 60.0° |
| C54 | C52 | C53 | H76 | 54.9° | 176.1° |
| C54 | C52 | C53 | H77 | 174.9° | 56.2° |
| C54 | C52 | C53 | H78 | 65.1° | 63.8° |
| C52 | C54 | H79 | H80 | 120.0° | 120.0° |
| C52 | C54 | H79 | H81 | 120.0° | 120.0° |
| C52 | C54 | H80 | H81 | 120.0° | 120.0° |
| H75 | C52 | C53 | H76 | 62.6° | 63.9° |
| H75 | C52 | C53 | H77 | 57.4° | 176.2° |
| H75 | C52 | C53 | H78 | 177.4° | 56.1° |
| H75 | C52 | C54 | H79 | 61.6° | 60.0° |
| H75 | C52 | C54 | H80 | 178.4° | 60.0° |
| H75 | C52 | C54 | H81 | 58.3° | 180.0° |
| H76 | C53 | H77 | H78 | 120.0° | 120.0° |
| H79 | C54 | H80 | H81 | 120.0° | 120.0° |
| O12 | C55 | N16 | C56 | 4.0° | 1.9° |
| O12 | C55 | N16 | H82 | 176.0° | 178.1° |
| C56 | N16 | H82 | C55 | 180.0° | 180.0° |
| N16 | C56 | C57 | C58 | 122.3° | 119.6° |
| N16 | C56 | C57 | H83 | 119.4° | 119.7° |
| N16 | C56 | C58 | H83 | 119.4° | 120.4° |
| N16 | C56 | C57 | O13 | 31.9° | 24.6° |
| N16 | C56 | C58 | C59 | 56.5° | 176.8° |
| N16 | C56 | C58 | H84 | 64.2° | 63.2° |
| N16 | C56 | C58 | H85 | 177.3° | 56.8° |
| N16 | C56 | C57 | N17 | 148.0° | 155.2° |
| H82 | N16 | C56 | C57 | 55.5° | 35.0° |
| H82 | N16 | C56 | C58 | 66.8° | 154.6° |
| H82 | N16 | C56 | H83 | 174.4° | 84.8° |
| C57 | C56 | C58 | H83 | 118.3° | 120.6° |
| C56 | C57 | O13 | N17 | 179.9° | 179.9° |
| C57 | C56 | C58 | C59 | 178.8° | 57.9° |
| C57 | C56 | C58 | H84 | 58.0° | 177.8° |
| C57 | C56 | C58 | H85 | 60.5° | 62.2° |
| C56 | C57 | N17 | C65 | 176.9° | 178.0° |
| C56 | C57 | N17 | C69 | 2.1° | 2.0° |
| C57 | C56 | N16 | C55 | 124.5° | 145.0° |
| C58 | C56 | C57 | O13 | 90.4° | 95.0° |
| C56 | C58 | C59 | H84 | 120.7° | 120.0° |
| C56 | C58 | C59 | H85 | 120.7° | 120.0° |
| C56 | C58 | H84 | H85 | 117.7° | 120.0° |
| C56 | C58 | C59 | C60 | 102.8° | 89.7° |
| C56 | C58 | C59 | C61 | 77.5° | 90.6° |
| C58 | C56 | N16 | C55 | 113.2° | 25.3° |
| C58 | C56 | C57 | N17 | 89.7° | 85.1° |
| H83 | C56 | C57 | O13 | 151.3° | 144.3° |
| H83 | C56 | C58 | C59 | 62.9° | 62.7° |
| H83 | C56 | C58 | H84 | 176.4° | 57.3° |
| H83 | C56 | C58 | H85 | 57.8° | 177.3° |
| H83 | C56 | N16 | C55 | 5.6° | 95.2° |
| H83 | C56 | C57 | N17 | 28.5° | 35.6° |
| O13 | C57 | N17 | C65 | 3.0° | 2.1° |
| O13 | C57 | N17 | C69 | 178.0° | 177.8° |
| C59 | C58 | H84 | H85 | 117.7° | 120.0° |
| C58 | C59 | C60 | C61 | 179.7° | 179.7° |
| C58 | C59 | C60 | C62 | 180.0° | 180.0° |
| C58 | C59 | C60 | H86 | 0.0° | 0.0° |
| C58 | C59 | C61 | C63 | 179.8° | 180.0° |
| C58 | C59 | C61 | H87 | 0.2° | 0.0° |
| H84 | C58 | C59 | C60 | 136.5° | 30.3° |
| H84 | C58 | C59 | C61 | 43.2° | 149.4° |
| H85 | C58 | C59 | C60 | 17.9° | 150.3° |
| H85 | C58 | C59 | C61 | 161.7° | 29.4° |
| C59 | C60 | C62 | H86 | 180.0° | 179.9° |
| C60 | C59 | C61 | C63 | 0.5° | 0.3° |
| C60 | C59 | C61 | H87 | 179.5° | 179.7° |
| C59 | C60 | C62 | C64 | 0.1° | 0.0° |
| C59 | C60 | C62 | H88 | 179.9° | 180.0° |
| C61 | C59 | C60 | C62 | 0.4° | 0.3° |
| C61 | C59 | C60 | H86 | 179.7° | 179.7° |
| C59 | C61 | C63 | H87 | 180.0° | 180.0° |
| C59 | C61 | C63 | C64 | 0.5° | 0.0° |
| C59 | C61 | C63 | H89 | 179.5° | 180.0° |
| C60 | C62 | C64 | H88 | 180.0° | 180.0° |
| C60 | C62 | C64 | C63 | 0.1° | 0.3° |
| C60 | C62 | C64 | O14 | 179.7° | 180.0° |
| H86 | C60 | C62 | C64 | 179.9° | 180.0° |
| H86 | C60 | C62 | H88 | 0.1° | 0.0° |
| C61 | C63 | C64 | C62 | 0.3° | 0.3° |
| C61 | C63 | C64 | H89 | 180.0° | 180.0° |
| C61 | C63 | C64 | O14 | 179.5° | 179.9° |
| H87 | C61 | C63 | C64 | 179.5° | 180.0° |
| H87 | C61 | C63 | H89 | 0.5° | 0.0° |
| C62 | C64 | C63 | O14 | 179.8° | 179.7° |
| C62 | C64 | C63 | H89 | 179.7° | 179.7° |
| C62 | C64 | O14 | H90 | 180.0° | 90.0° |
| H88 | C62 | C64 | C63 | 179.9° | 179.7° |
| H88 | C62 | C64 | O14 | 0.3° | 0.0° |
| C63 | C64 | O14 | H90 | 0.2° | 89.7° |
| H89 | C63 | C64 | O14 | 0.5° | 0.0° |
| C65 | N17 | C69 | C57 | 179.1° | 180.0° |
| N17 | C65 | C66 | C67 | 115.2° | 118.9° |
| N17 | C65 | C66 | H91 | 123.9° | 120.8° |
| N17 | C65 | C67 | H91 | 117.8° | 119.3° |
| N17 | C65 | C66 | O15 | 43.2° | 27.2° |
| N17 | C65 | C67 | C68 | 28.6° | 15.5° |
| N17 | C65 | C67 | H92 | 147.8° | 103.6° |
| N17 | C65 | C67 | H93 | 90.6° | 134.6° |
| C65 | N17 | C69 | C68 | 3.1° | 1.4° |
| C65 | N17 | C69 | H96 | 116.0° | 118.5° |
| C65 | N17 | C69 | H97 | 122.2° | 121.3° |
| N17 | C65 | C66 | N18 | 136.5° | 152.7° |
| C69 | N17 | C65 | C66 | 103.7° | 130.9° |
| C69 | N17 | C65 | C67 | 15.8° | 10.6° |
| C69 | N17 | C65 | H91 | 133.0° | 108.3° |
| N17 | C69 | C68 | C67 | 21.7° | 8.3° |
| N17 | C69 | C68 | H96 | 119.1° | 119.8° |
| N17 | C69 | C68 | H97 | 119.1° | 120.0° |
| N17 | C69 | C68 | H94 | 97.9° | 127.2° |
| N17 | C69 | C68 | H95 | 141.3° | 110.7° |
| N17 | C69 | H96 | H97 | 122.7° | 120.3° |
| C66 | C65 | C67 | H91 | 121.0° | 120.9° |
| C65 | C66 | O15 | N18 | 179.7° | 179.9° |
| C66 | C65 | C67 | C68 | 92.6° | 135.2° |
| C66 | C65 | C67 | H92 | 26.6° | 16.2° |
| C66 | C65 | C67 | H93 | 148.2° | 105.6° |
| C65 | C66 | N18 | C70 | 177.7° | 177.8° |
| C65 | C66 | N18 | H98 | 2.3° | 2.2° |
| C66 | C65 | N17 | C57 | 77.2° | 49.2° |
| C67 | C65 | C66 | O15 | 71.9° | 91.7° |
| C65 | C67 | C68 | H92 | 119.2° | 119.0° |
| C65 | C67 | C68 | H93 | 119.2° | 119.1° |
| C65 | C67 | H92 | H93 | 122.3° | 121.8° |
| C65 | C67 | C68 | C69 | 31.7° | 14.2° |
| C65 | C67 | C68 | H94 | 87.9° | 133.2° |
| C65 | C67 | C68 | H95 | 151.2° | 104.7° |
| C67 | C65 | N17 | C57 | 163.3° | 169.5° |
| C67 | C65 | C66 | N18 | 108.3° | 88.4° |
| H91 | C65 | C66 | O15 | 167.1° | 148.0° |
| H91 | C65 | C67 | C68 | 146.4° | 103.9° |
| H91 | C65 | C67 | H92 | 94.4° | 137.1° |
| H91 | C65 | C67 | H93 | 27.2° | 15.3° |
| H91 | C65 | N17 | C57 | 46.2° | 71.7° |
| H91 | C65 | C66 | N18 | 12.6° | 32.0° |
| O15 | C66 | N18 | C70 | 2.5° | 2.1° |
| O15 | C66 | N18 | H98 | 177.5° | 177.9° |
| C68 | C67 | H92 | H93 | 122.3° | 121.8° |
| C67 | C68 | C69 | H94 | 119.6° | 119.0° |
| C67 | C68 | C69 | H95 | 119.6° | 119.0° |
| C67 | C68 | H94 | H95 | 121.2° | 122.0° |
| C67 | C68 | C69 | H96 | 97.4° | 128.1° |
| C67 | C68 | C69 | H97 | 140.8° | 111.7° |
| H92 | C67 | C68 | C69 | 150.9° | 104.8° |
| H92 | C67 | C68 | H94 | 31.3° | 14.1° |
| H92 | C67 | C68 | H95 | 89.5° | 136.2° |
| H93 | C67 | C68 | C69 | 87.5° | 133.4° |
| H93 | C67 | C68 | H94 | 152.9° | 107.7° |
| H93 | C67 | C68 | H95 | 32.1° | 14.4° |
| C69 | C68 | H94 | H95 | 121.2° | 122.0° |
| C68 | C69 | H96 | H97 | 122.7° | 120.3° |
| C68 | C69 | N17 | C57 | 177.8° | 178.7° |
| H94 | C68 | C69 | H96 | 143.0° | 112.9° |
| H94 | C68 | C69 | H97 | 21.2° | 7.3° |
| H95 | C68 | C69 | H96 | 22.2° | 9.2° |
| H95 | C68 | C69 | H97 | 99.6° | 129.4° |
| H96 | C69 | N17 | C57 | 63.1° | 61.4° |
| H97 | C69 | N17 | C57 | 58.8° | 58.7° |
| C70 | N18 | H98 | C66 | 180.0° | 180.0° |
| N18 | C70 | C71 | C72 | 124.7° | 119.7° |
| N18 | C70 | C71 | H99 | 118.7° | 120.1° |
| N18 | C70 | C72 | H99 | 118.2° | 120.0° |
| N18 | C70 | C71 | O16 | 55.2° | 140.3° |
| N18 | C70 | C72 | S2 | 46.4° | 156.7° |
| N18 | C70 | C72 | H100 | 167.3° | 83.7° |
| N18 | C70 | C72 | H101 | 74.5° | 36.5° |
| N18 | C70 | C71 | N19 | 127.7° | 39.7° |
| H98 | N18 | C70 | C71 | 29.1° | 136.1° |
| H98 | N18 | C70 | C72 | 95.0° | 16.3° |
| H98 | N18 | C70 | H99 | 147.4° | 103.8° |
| C71 | C70 | C72 | H99 | 116.7° | 120.1° |
| C70 | C71 | O16 | N19 | 177.5° | 180.0° |
| C71 | C70 | C72 | S2 | 78.7° | 36.8° |
| C71 | C70 | C72 | H100 | 42.2° | 156.4° |
| C71 | C70 | C72 | H101 | 160.3° | 83.4° |
| C70 | C71 | N19 | H102 | 177.3° | 5.7° |
| C70 | C71 | N19 | H103 | 2.7° | 174.2° |
| C71 | C70 | N18 | C66 | 150.9° | 43.9° |
| C72 | C70 | C71 | O16 | 179.9° | 100.0° |
| C70 | C72 | S2 | H100 | 120.9° | 119.6° |
| C70 | C72 | S2 | H101 | 120.9° | 119.9° |
| C70 | C72 | H100 | H101 | 117.2° | 120.2° |
| C70 | C72 | S2 | S1 | 123.1° | 118.7° |
| C72 | C70 | N18 | C66 | 85.1° | 163.7° |
| C72 | C70 | C71 | N19 | 3.0° | 80.0° |
| H99 | C70 | C71 | O16 | 63.4° | 20.2° |
| H99 | C70 | C72 | S2 | 164.5° | 83.3° |
| H99 | C70 | C72 | H100 | 74.6° | 36.3° |
| H99 | C70 | C72 | H101 | 43.6° | 156.5° |
| H99 | C70 | N18 | C66 | 32.6° | 76.2° |
| H99 | C70 | C71 | N19 | 113.6° | 159.8° |
| O16 | C71 | N19 | H102 | 0.0° | 174.2° |
| O16 | C71 | N19 | H103 | 180.0° | 5.8° |
| S2 | C72 | H100 | H101 | 117.2° | 120.8° |
| H100 | C72 | S2 | S1 | 116.0° | 0.9° |
| H101 | C72 | S2 | S1 | 2.2° | 121.4° |
| H102 | N19 | H103 | C71 | 180.0° | 180.0° |
