PRD_000926
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.45Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.22Å | 1.25Å | |
| C6 | S1 | sing | 1.81Å | 1.80Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | O4 | sing | 1.43Å | 1.42Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| N4 | C10 | sing | 1.46Å | 1.46Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | O5 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | C15 | sing | 1.37Å | 1.34Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C15 | N6 | sing | 1.33Å | 1.34Å | |
| C15 | N7 | doub | 1.33Å | 1.32Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å | |
| N8 | C16 | sing | 1.46Å | 1.48Å | |
| N8 | H29 | sing | 0.98Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H30 | sing | 1.10Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.39Å | 1.36Å | Aromatic |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | H37 | sing | 0.97Å | 0.95Å | |
| N9 | C25 | sing | 1.47Å | 1.43Å | |
| N9 | H38 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.50Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | O8 | doub | 1.22Å | 1.24Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.51Å | 1.49Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | O9 | doub | 1.21Å | 1.24Å | |
| C29 | O10 | sing | 1.34Å | 1.25Å | |
| O10 | H44 | sing | 0.97Å | 0.95Å | |
| N10 | C30 | sing | 1.46Å | 1.45Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.50Å | 1.51Å | |
| C30 | C32 | sing | 1.53Å | 1.54Å | |
| C30 | H46 | sing | 1.10Å | 1.10Å | |
| C31 | O11 | doub | 1.22Å | 1.22Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | C34 | sing | 1.53Å | 1.51Å | |
| 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 | |
| N11 | C35 | sing | 1.47Å | 1.47Å | |
| N11 | H54 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | O12 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C37 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| C38 | O13 | doub | 1.21Å | 1.27Å | |
| C38 | O14 | sing | 1.34Å | 1.24Å | |
| O14 | H58 | sing | 0.97Å | 0.95Å | |
| N12 | C39 | sing | 1.47Å | 1.48Å | |
| N12 | H59 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.56Å | |
| C39 | C41 | sing | 1.53Å | 1.51Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| C40 | O15 | doub | 1.21Å | 1.24Å | |
| C41 | S2 | sing | 1.82Å | 1.82Å | |
| C41 | H61 | sing | 1.09Å | 1.10Å | |
| C41 | H62 | sing | 1.09Å | 1.10Å | |
| N13 | C42 | sing | 1.47Å | 1.45Å | |
| N13 | H63 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.50Å | 1.50Å | |
| C42 | C44 | sing | 1.52Å | 1.52Å | |
| C42 | H64 | sing | 1.10Å | 1.10Å | |
| C43 | O16 | doub | 1.24Å | 1.24Å | |
| C44 | C45 | sing | 1.53Å | 1.48Å | |
| C44 | H65 | sing | 1.09Å | 1.10Å | |
| C44 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.51Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| C45 | H68 | sing | 1.09Å | 1.10Å | |
| C46 | N14 | sing | 1.47Å | 1.46Å | |
| C46 | H69 | sing | 1.09Å | 1.10Å | |
| C46 | H70 | sing | 1.09Å | 1.10Å | |
| N14 | C47 | sing | 1.37Å | 1.34Å | |
| N14 | H71 | sing | 0.97Å | 1.00Å | |
| C47 | N15 | sing | 1.33Å | 1.29Å | |
| C47 | N16 | doub | 1.33Å | 1.33Å | |
| N15 | H72 | sing | 0.97Å | 1.00Å | |
| N15 | H73 | sing | 0.97Å | 1.00Å | |
| N16 | H74 | sing | 0.97Å | 1.00Å | |
| N16 | H75 | sing | 0.97Å | 1.00Å | |
| N17 | C48 | sing | 1.45Å | 1.43Å | |
| N17 | H76 | sing | 1.00Å | 1.00Å | |
| C48 | C49 | sing | 1.51Å | 1.49Å | |
| C48 | H77 | sing | 1.09Å | 1.10Å | |
| C48 | H78 | sing | 1.09Å | 1.10Å | |
| C49 | O17 | doub | 1.21Å | 1.24Å | |
| N18 | C50 | sing | 1.47Å | 1.42Å | |
| N18 | H79 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.50Å | 1.50Å | |
| C50 | C52 | sing | 1.53Å | 1.54Å | |
| C50 | H80 | sing | 1.08Å | 1.10Å | |
| C51 | O18 | doub | 1.24Å | 1.20Å | |
| C52 | C53 | sing | 1.53Å | 1.49Å | |
| C52 | H81 | sing | 1.09Å | 1.10Å | |
| C52 | H82 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.51Å | |
| C53 | H83 | sing | 1.09Å | 1.10Å | |
| C53 | H84 | sing | 1.09Å | 1.10Å | |
| C54 | N19 | sing | 1.46Å | 1.45Å | |
| C54 | H85 | sing | 1.09Å | 1.10Å | |
| C54 | H86 | sing | 1.09Å | 1.10Å | |
| N19 | C55 | sing | 1.37Å | 1.32Å | |
| N19 | H87 | sing | 0.97Å | 1.00Å | |
| C55 | N20 | sing | 1.33Å | 1.31Å | |
| C55 | N21 | doub | 1.33Å | 1.33Å | |
| N20 | H88 | sing | 0.97Å | 1.00Å | |
| N20 | H89 | sing | 0.97Å | 1.00Å | |
| N21 | H90 | sing | 0.97Å | 1.00Å | |
| N21 | H91 | sing | 0.97Å | 1.00Å | |
| N22 | C56 | sing | 1.45Å | 1.43Å | |
| N22 | H92 | sing | 1.01Å | 1.00Å | |
| C56 | C57 | sing | 1.52Å | 1.52Å | |
| C56 | C58 | sing | 1.52Å | 1.53Å | |
| C56 | H93 | sing | 1.10Å | 1.10Å | |
| C57 | O19 | doub | 1.22Å | 1.20Å | |
| C58 | O20 | sing | 1.43Å | 1.43Å | |
| C58 | H94 | sing | 1.09Å | 1.10Å | |
| C58 | H95 | sing | 1.09Å | 1.10Å | |
| O20 | H96 | sing | 0.97Å | 0.95Å | |
| N23 | C59 | sing | 1.46Å | 1.45Å | |
| N23 | H97 | sing | 0.98Å | 1.00Å | |
| C59 | C60 | sing | 1.51Å | 1.52Å | |
| C59 | C61 | sing | 1.52Å | 1.53Å | |
| C59 | H98 | sing | 1.10Å | 1.10Å | |
| C60 | O21 | doub | 1.21Å | 1.25Å | |
| C61 | O22 | sing | 1.43Å | 1.42Å | |
| C61 | H99 | sing | 1.09Å | 1.10Å | |
| C61 | H100 | sing | 1.09Å | 1.10Å | |
| O22 | H101 | sing | 0.97Å | 0.95Å | |
| N24 | C62 | sing | 1.46Å | 1.46Å | |
| N24 | H102 | sing | 0.97Å | 1.00Å | |
| C62 | C63 | sing | 1.51Å | 1.53Å | |
| C62 | C64 | sing | 1.53Å | 1.53Å | |
| C62 | H103 | sing | 1.10Å | 1.10Å | |
| C63 | O23 | doub | 1.22Å | 1.22Å | |
| C64 | H104 | sing | 1.09Å | 1.10Å | |
| C64 | H105 | sing | 1.09Å | 1.10Å | |
| C64 | H106 | sing | 1.09Å | 1.10Å | |
| N25 | C65 | sing | 1.47Å | 1.46Å | |
| N25 | H107 | sing | 0.97Å | 1.00Å | |
| C65 | C66 | sing | 1.51Å | 1.51Å | |
| C65 | C67 | sing | 1.53Å | 1.53Å | |
| C65 | H108 | sing | 1.09Å | 1.10Å | |
| C66 | O24 | doub | 1.21Å | 1.22Å | |
| C67 | S3 | sing | 1.81Å | 1.81Å | |
| C67 | H109 | sing | 1.09Å | 1.10Å | |
| C67 | H110 | sing | 1.09Å | 1.10Å | |
| N26 | C68 | sing | 1.46Å | 1.45Å | |
| N26 | H111 | sing | 0.97Å | 1.00Å | |
| C68 | C69 | sing | 1.51Å | 1.51Å | |
| C68 | H112 | sing | 1.09Å | 1.10Å | |
| C68 | H113 | sing | 1.09Å | 1.10Å | |
| C69 | O25 | doub | 1.21Å | 1.23Å | |
| N27 | H114 | sing | 0.97Å | 1.00Å | |
| N27 | H115 | sing | 0.97Å | 1.00Å | |
| C70 | C71 | doub | 1.38Å | 1.41Å | Aromatic |
| C70 | C75 | sing | 1.39Å | 1.40Å | Aromatic |
| C70 | C76 | sing | 1.50Å | 1.46Å | |
| C71 | C72 | sing | 1.38Å | 1.43Å | Aromatic |
| C72 | C73 | doub | 1.38Å | 1.40Å | Aromatic |
| C72 | C77 | sing | 1.51Å | 1.43Å | |
| C73 | C74 | sing | 1.38Å | 1.40Å | Aromatic |
| C74 | C75 | doub | 1.38Å | 1.41Å | Aromatic |
| C74 | C78 | sing | 1.51Å | 1.39Å | |
| C71 | H116 | sing | 1.08Å | 1.08Å | |
| C73 | H117 | sing | 1.08Å | 1.08Å | |
| C75 | H118 | sing | 1.08Å | 1.08Å | |
| C76 | H119 | sing | 1.09Å | 1.10Å | |
| C76 | H120 | sing | 1.09Å | 1.10Å | |
| C77 | H121 | sing | 1.09Å | 1.10Å | |
| C77 | H122 | sing | 1.09Å | 1.10Å | |
| C78 | H123 | sing | 1.09Å | 1.10Å | |
| C78 | H124 | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.35Å | 1.31Å | |
| C5 | N3 | sing | 1.35Å | 1.33Å | |
| S1 | C77 | sing | 1.81Å | 1.82Å | |
| C8 | N4 | sing | 1.35Å | 1.33Å | |
| C11 | N8 | sing | 1.34Å | 1.34Å | |
| C17 | N9 | sing | 1.35Å | 1.32Å | |
| C26 | N10 | sing | 1.35Å | 1.32Å | |
| C31 | N11 | sing | 1.35Å | 1.33Å | |
| C36 | N12 | sing | 1.35Å | 1.32Å | |
| C40 | N13 | sing | 1.35Å | 1.34Å | |
| S2 | C76 | sing | 1.81Å | 1.84Å | |
| C43 | N17 | sing | 1.33Å | 1.32Å | |
| C49 | N18 | sing | 1.34Å | 1.32Å | |
| C51 | N22 | sing | 1.32Å | 1.32Å | |
| C57 | N23 | sing | 1.34Å | 1.33Å | |
| C60 | N24 | sing | 1.35Å | 1.33Å | |
| C63 | N25 | sing | 1.35Å | 1.33Å | |
| C66 | N26 | sing | 1.35Å | 1.32Å | |
| S3 | C78 | sing | 1.82Å | 1.82Å | |
| C69 | N27 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.1° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 112.0° | 109.5° |
| N1 | C1 | C3 | 110.1° | 109.4° |
| N1 | C1 | H3 | 108.1° | 109.5° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | C3 | 111.3° | 109.4° |
| C2 | C1 | H3 | 107.6° | 109.5° |
| C1 | C2 | O1 | 121.7° | 120.0° |
| C1 | C2 | N2 | 115.2° | 120.0° |
| C3 | C1 | H3 | 107.5° | 109.4° |
| C1 | C3 | H4 | 109.5° | 109.4° |
| C1 | C3 | H5 | 109.5° | 109.4° |
| C1 | C3 | H6 | 109.4° | 109.5° |
| O1 | C2 | N2 | 123.1° | 120.0° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| C4 | N2 | H7 | 118.8° | 120.0° |
| N2 | C4 | C5 | 102.7° | 110.0° |
| N2 | C4 | C6 | 109.2° | 109.7° |
| N2 | C4 | H8 | 109.6° | 109.2° |
| C4 | N2 | C2 | 122.4° | 120.0° |
| H7 | N2 | C2 | 118.8° | 120.0° |
| C5 | C4 | C6 | 117.6° | 109.6° |
| C5 | C4 | H8 | 108.8° | 109.2° |
| C4 | C5 | O2 | 120.0° | 119.3° |
| C4 | C5 | N3 | 113.9° | 120.9° |
| C6 | C4 | H8 | 108.7° | 109.2° |
| C4 | C6 | S1 | 120.9° | 109.8° |
| C4 | C6 | H9 | 106.5° | 109.6° |
| C4 | C6 | H10 | 106.6° | 109.3° |
| O2 | C5 | N3 | 125.7° | 119.8° |
| S1 | C6 | H9 | 106.6° | 109.3° |
| S1 | C6 | H10 | 106.5° | 109.4° |
| C6 | S1 | C77 | 124.9° | 103.1° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| C7 | N3 | H11 | 117.9° | 119.4° |
| N3 | C7 | C8 | 108.2° | 109.7° |
| N3 | C7 | C9 | 110.2° | 109.0° |
| N3 | C7 | H12 | 110.2° | 109.4° |
| C7 | N3 | C5 | 124.2° | 120.1° |
| H11 | N3 | C5 | 117.9° | 120.4° |
| C8 | C7 | C9 | 109.8° | 109.6° |
| C8 | C7 | H12 | 109.4° | 109.6° |
| C7 | C8 | O3 | 120.7° | 119.8° |
| C7 | C8 | N4 | 116.0° | 120.4° |
| C9 | C7 | H12 | 109.0° | 109.5° |
| C7 | C9 | O4 | 112.2° | 109.5° |
| C7 | C9 | H13 | 108.8° | 109.5° |
| C7 | C9 | H14 | 108.8° | 109.4° |
| O3 | C8 | N4 | 123.2° | 119.8° |
| O4 | C9 | H13 | 108.8° | 109.5° |
| O4 | C9 | H14 | 108.8° | 109.4° |
| C9 | O4 | H15 | 109.5° | 114.0° |
| H13 | C9 | H14 | 109.4° | 109.4° |
| C10 | N4 | H16 | 118.8° | 119.2° |
| N4 | C10 | C11 | 112.4° | 109.3° |
| N4 | C10 | C12 | 110.1° | 109.4° |
| N4 | C10 | H17 | 109.4° | 110.1° |
| C10 | N4 | C8 | 122.5° | 120.5° |
| H16 | N4 | C8 | 118.7° | 120.4° |
| C11 | C10 | C12 | 107.4° | 109.1° |
| C11 | C10 | H17 | 108.8° | 109.3° |
| C10 | C11 | O5 | 118.5° | 118.9° |
| C10 | C11 | N8 | 117.8° | 119.3° |
| C12 | C10 | H17 | 108.6° | 109.6° |
| C10 | C12 | C13 | 114.3° | 109.5° |
| C10 | C12 | H18 | 108.3° | 109.5° |
| C10 | C12 | H19 | 108.2° | 109.5° |
| O5 | C11 | N8 | 123.6° | 121.8° |
| C13 | C12 | H18 | 108.2° | 109.5° |
| C13 | C12 | H19 | 108.3° | 109.5° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C12 | C13 | H20 | 108.7° | 109.4° |
| C12 | C13 | H21 | 108.7° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| C14 | C13 | H20 | 108.6° | 109.5° |
| C14 | C13 | H21 | 108.7° | 109.5° |
| C13 | C14 | N5 | 111.9° | 109.5° |
| C13 | C14 | H22 | 108.9° | 109.5° |
| C13 | C14 | H23 | 108.8° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| N5 | C14 | H22 | 108.9° | 109.4° |
| N5 | C14 | H23 | 108.9° | 109.5° |
| C14 | N5 | C15 | 125.4° | 120.0° |
| C14 | N5 | H24 | 117.3° | 120.0° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C15 | N5 | H24 | 117.3° | 120.0° |
| N5 | C15 | N6 | 122.1° | 119.9° |
| N5 | C15 | N7 | 119.2° | 120.0° |
| N6 | C15 | N7 | 118.7° | 120.0° |
| C15 | N6 | H25 | 120.0° | 120.0° |
| C15 | N6 | H26 | 120.0° | 119.9° |
| C15 | N7 | H27 | 120.0° | 120.0° |
| C15 | N7 | H28 | 120.0° | 120.0° |
| H25 | N6 | H26 | 120.0° | 120.0° |
| H27 | N7 | H28 | 120.0° | 119.9° |
| C16 | N8 | H29 | 118.4° | 118.8° |
| N8 | C16 | C17 | 112.9° | 110.4° |
| N8 | C16 | C18 | 110.3° | 110.6° |
| N8 | C16 | H30 | 109.3° | 108.6° |
| C16 | N8 | C11 | 123.2° | 123.0° |
| H29 | N8 | C11 | 118.4° | 118.1° |
| C17 | C16 | C18 | 106.6° | 110.1° |
| C17 | C16 | H30 | 109.0° | 108.6° |
| C16 | C17 | O6 | 120.0° | 120.3° |
| C16 | C17 | N9 | 116.5° | 119.8° |
| C18 | C16 | H30 | 108.7° | 108.4° |
| C16 | C18 | C19 | 111.6° | 109.4° |
| C16 | C18 | H31 | 109.0° | 109.5° |
| C16 | C18 | H32 | 108.9° | 109.5° |
| O6 | C17 | N9 | 123.5° | 119.9° |
| C19 | C18 | H31 | 108.9° | 109.5° |
| C19 | C18 | H32 | 108.9° | 109.5° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | C21 | 120.9° | 119.9° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| C20 | C19 | C21 | 118.9° | 120.1° |
| C19 | C20 | C22 | 122.0° | 120.1° |
| C19 | C20 | H33 | 119.0° | 119.9° |
| C19 | C21 | C23 | 119.9° | 120.0° |
| C19 | C21 | H34 | 120.1° | 120.0° |
| C22 | C20 | H33 | 119.0° | 120.0° |
| C20 | C22 | C24 | 119.3° | 119.9° |
| C20 | C22 | H35 | 120.4° | 120.0° |
| C23 | C21 | H34 | 120.0° | 120.0° |
| C21 | C23 | C24 | 119.1° | 119.9° |
| C21 | C23 | H36 | 120.5° | 120.0° |
| C24 | C22 | H35 | 120.4° | 120.1° |
| C22 | C24 | C23 | 120.8° | 120.0° |
| C22 | C24 | O7 | 117.7° | 120.0° |
| C24 | C23 | H36 | 120.5° | 120.1° |
| C23 | C24 | O7 | 121.6° | 120.0° |
| C24 | O7 | H37 | 109.5° | 114.0° |
| C25 | N9 | H38 | 119.7° | 120.4° |
| N9 | C25 | C26 | 109.5° | 109.7° |
| N9 | C25 | C27 | 113.4° | 109.1° |
| N9 | C25 | H39 | 108.9° | 109.3° |
| C25 | N9 | C17 | 120.6° | 119.7° |
| H38 | N9 | C17 | 119.7° | 119.9° |
| C26 | C25 | C27 | 109.5° | 109.7° |
| C26 | C25 | H39 | 107.8° | 109.3° |
| C25 | C26 | O8 | 122.5° | 119.2° |
| C25 | C26 | N10 | 113.4° | 121.6° |
| C27 | C25 | H39 | 107.6° | 109.6° |
| C25 | C27 | C28 | 110.6° | 109.5° |
| C25 | C27 | H40 | 109.2° | 109.5° |
| C25 | C27 | H41 | 109.2° | 109.4° |
| O8 | C26 | N10 | 124.1° | 119.2° |
| C28 | C27 | H40 | 109.2° | 109.5° |
| C28 | C27 | H41 | 109.2° | 109.5° |
| C27 | C28 | C29 | 114.8° | 109.5° |
| C27 | C28 | H42 | 108.1° | 109.5° |
| C27 | C28 | H43 | 108.1° | 109.5° |
| H40 | C27 | H41 | 109.5° | 109.5° |
| C29 | C28 | H42 | 108.1° | 109.5° |
| C29 | C28 | H43 | 108.1° | 109.5° |
| C28 | C29 | O9 | 117.0° | 120.0° |
| C28 | C29 | O10 | 118.7° | 120.0° |
| H42 | C28 | H43 | 109.5° | 109.4° |
| O9 | C29 | O10 | 124.2° | 120.0° |
| C29 | O10 | H44 | 109.5° | 116.9° |
| C30 | N10 | H45 | 119.1° | 119.6° |
| N10 | C30 | C31 | 109.2° | 111.0° |
| N10 | C30 | C32 | 110.8° | 109.6° |
| N10 | C30 | H46 | 109.5° | 108.9° |
| C30 | N10 | C26 | 121.7° | 119.3° |
| H45 | N10 | C26 | 119.2° | 121.1° |
| C31 | C30 | C32 | 110.2° | 110.0° |
| C31 | C30 | H46 | 108.7° | 108.5° |
| C30 | C31 | O11 | 120.0° | 119.2° |
| C30 | C31 | N11 | 117.1° | 121.6° |
| C32 | C30 | H46 | 108.4° | 108.8° |
| C30 | C32 | C33 | 111.1° | 109.4° |
| C30 | C32 | C34 | 109.5° | 109.5° |
| C30 | C32 | H47 | 109.2° | 109.4° |
| O11 | C31 | N11 | 122.9° | 119.2° |
| C33 | C32 | C34 | 108.4° | 109.5° |
| C33 | C32 | H47 | 109.2° | 109.5° |
| C32 | C33 | H48 | 109.5° | 109.5° |
| C32 | C33 | H49 | 109.5° | 109.4° |
| C32 | C33 | H50 | 109.5° | 109.5° |
| C34 | C32 | H47 | 109.6° | 109.5° |
| C32 | C34 | H51 | 109.5° | 109.5° |
| C32 | C34 | H52 | 109.5° | 109.5° |
| C32 | C34 | H53 | 109.4° | 109.5° |
| H48 | C33 | H49 | 109.5° | 109.5° |
| H48 | C33 | H50 | 109.5° | 109.5° |
| H49 | C33 | H50 | 109.5° | 109.4° |
| H51 | C34 | H52 | 109.4° | 109.5° |
| H51 | C34 | H53 | 109.5° | 109.5° |
| H52 | C34 | H53 | 109.5° | 109.5° |
| C35 | N11 | H54 | 118.4° | 119.2° |
| N11 | C35 | C36 | 109.9° | 110.5° |
| N11 | C35 | C37 | 109.2° | 109.4° |
| N11 | C35 | H55 | 108.9° | 109.4° |
| C35 | N11 | C31 | 123.3° | 120.5° |
| H54 | N11 | C31 | 118.3° | 120.4° |
| C36 | C35 | C37 | 112.8° | 109.2° |
| C36 | C35 | H55 | 108.0° | 109.0° |
| C35 | C36 | O12 | 122.5° | 120.4° |
| C35 | C36 | N12 | 114.9° | 119.2° |
| C37 | C35 | H55 | 107.9° | 109.3° |
| C35 | C37 | C38 | 114.0° | 109.5° |
| C35 | C37 | H56 | 108.3° | 109.5° |
| C35 | C37 | H57 | 108.3° | 109.5° |
| O12 | C36 | N12 | 122.6° | 120.5° |
| C38 | C37 | H56 | 108.3° | 109.5° |
| C38 | C37 | H57 | 108.3° | 109.5° |
| C37 | C38 | O13 | 119.4° | 120.0° |
| C37 | C38 | O14 | 118.5° | 120.0° |
| H56 | C37 | H57 | 109.5° | 109.4° |
| O13 | C38 | O14 | 122.1° | 120.0° |
| C38 | O14 | H58 | 109.5° | 117.0° |
| C39 | N12 | H59 | 119.9° | 119.6° |
| N12 | C39 | C40 | 116.6° | 109.1° |
| N12 | C39 | C41 | 106.6° | 109.1° |
| N12 | C39 | H60 | 107.8° | 109.7° |
| C39 | N12 | C36 | 120.1° | 120.5° |
| H59 | N12 | C36 | 119.9° | 119.9° |
| C40 | C39 | C41 | 111.0° | 109.5° |
| C40 | C39 | H60 | 106.9° | 110.1° |
| C39 | C40 | O15 | 121.3° | 119.0° |
| C39 | C40 | N13 | 116.8° | 120.0° |
| C41 | C39 | H60 | 107.5° | 109.2° |
| C39 | C41 | S2 | 114.4° | 110.1° |
| C39 | C41 | H61 | 108.2° | 109.4° |
| C39 | C41 | H62 | 108.2° | 109.7° |
| O15 | C40 | N13 | 121.8° | 121.0° |
| S2 | C41 | H61 | 108.2° | 109.1° |
| S2 | C41 | H62 | 108.2° | 109.1° |
| C41 | S2 | C76 | 98.9° | 103.1° |
| H61 | C41 | H62 | 109.5° | 109.4° |
| C42 | N13 | H63 | 118.1° | 119.1° |
| N13 | C42 | C43 | 113.2° | 108.6° |
| N13 | C42 | C44 | 111.6° | 109.2° |
| N13 | C42 | H64 | 108.3° | 107.5° |
| C42 | N13 | C40 | 123.7° | 120.6° |
| H63 | N13 | C40 | 118.1° | 120.3° |
| C43 | C42 | C44 | 108.4° | 114.3° |
| C43 | C42 | H64 | 107.7° | 108.7° |
| C42 | C43 | O16 | 120.7° | 115.3° |
| C42 | C43 | N17 | 116.4° | 129.7° |
| C44 | C42 | H64 | 107.5° | 108.4° |
| C42 | C44 | C45 | 112.0° | 109.5° |
| C42 | C44 | H65 | 108.8° | 109.5° |
| C42 | C44 | H66 | 108.8° | 109.5° |
| O16 | C43 | N17 | 122.8° | 115.1° |
| C45 | C44 | H65 | 108.9° | 109.5° |
| C45 | C44 | H66 | 108.8° | 109.4° |
| C44 | C45 | C46 | 113.2° | 109.5° |
| C44 | C45 | H67 | 108.5° | 109.5° |
| C44 | C45 | H68 | 108.6° | 109.4° |
| H65 | C44 | H66 | 109.4° | 109.5° |
| C46 | C45 | H67 | 108.5° | 109.5° |
| C46 | C45 | H68 | 108.5° | 109.5° |
| C45 | C46 | N14 | 109.3° | 109.5° |
| C45 | C46 | H69 | 109.5° | 109.5° |
| C45 | C46 | H70 | 109.6° | 109.5° |
| H67 | C45 | H68 | 109.5° | 109.5° |
| N14 | C46 | H69 | 109.5° | 109.4° |
| N14 | C46 | H70 | 109.5° | 109.5° |
| C46 | N14 | C47 | 127.6° | 120.0° |
| C46 | N14 | H71 | 116.2° | 120.0° |
| H69 | C46 | H70 | 109.5° | 109.5° |
| C47 | N14 | H71 | 116.2° | 120.0° |
| N14 | C47 | N15 | 117.2° | 120.0° |
| N14 | C47 | N16 | 124.0° | 120.0° |
| N15 | C47 | N16 | 118.6° | 120.0° |
| C47 | N15 | H72 | 120.0° | 120.0° |
| C47 | N15 | H73 | 120.0° | 120.0° |
| C47 | N16 | H74 | 120.0° | 120.0° |
| C47 | N16 | H75 | 120.0° | 120.0° |
| H72 | N15 | H73 | 120.0° | 120.0° |
| H74 | N16 | H75 | 120.0° | 120.0° |
| C48 | N17 | H76 | 119.0° | 116.1° |
| N17 | C48 | C49 | 113.1° | 110.1° |
| N17 | C48 | H77 | 108.5° | 110.6° |
| N17 | C48 | H78 | 108.5° | 110.2° |
| C48 | N17 | C43 | 122.0° | 128.6° |
| H76 | N17 | C43 | 119.0° | 115.3° |
| C49 | C48 | H77 | 108.6° | 109.3° |
| C49 | C48 | H78 | 108.5° | 106.4° |
| C48 | C49 | O17 | 121.0° | 119.7° |
| C48 | C49 | N18 | 114.0° | 120.0° |
| H77 | C48 | H78 | 109.5° | 110.1° |
| O17 | C49 | N18 | 125.0° | 120.4° |
| C50 | N18 | H79 | 118.4° | 119.5° |
| N18 | C50 | C51 | 107.6° | 107.8° |
| N18 | C50 | C52 | 110.6° | 109.2° |
| N18 | C50 | H80 | 109.0° | 108.1° |
| C50 | N18 | C49 | 123.3° | 120.0° |
| H79 | N18 | C49 | 118.3° | 120.5° |
| C51 | C50 | C52 | 114.1° | 110.0° |
| C51 | C50 | H80 | 108.0° | 111.6° |
| C50 | C51 | O18 | 120.6° | 115.5° |
| C50 | C51 | N22 | 116.7° | 128.6° |
| C52 | C50 | H80 | 107.5° | 110.0° |
| C50 | C52 | C53 | 115.7° | 109.4° |
| C50 | C52 | H81 | 107.9° | 109.5° |
| C50 | C52 | H82 | 107.9° | 109.5° |
| O18 | C51 | N22 | 122.7° | 115.9° |
| C53 | C52 | H81 | 107.9° | 109.4° |
| C53 | C52 | H82 | 107.9° | 109.4° |
| C52 | C53 | C54 | 110.0° | 109.5° |
| C52 | C53 | H83 | 109.3° | 109.4° |
| C52 | C53 | H84 | 109.3° | 109.5° |
| H81 | C52 | H82 | 109.5° | 109.5° |
| C54 | C53 | H83 | 109.4° | 109.5° |
| C54 | C53 | H84 | 109.3° | 109.5° |
| C53 | C54 | N19 | 113.3° | 109.5° |
| C53 | C54 | H85 | 108.5° | 109.5° |
| C53 | C54 | H86 | 108.5° | 109.5° |
| H83 | C53 | H84 | 109.5° | 109.4° |
| N19 | C54 | H85 | 108.5° | 109.5° |
| N19 | C54 | H86 | 108.5° | 109.5° |
| C54 | N19 | C55 | 123.2° | 120.0° |
| C54 | N19 | H87 | 118.4° | 120.1° |
| H85 | C54 | H86 | 109.5° | 109.4° |
| C55 | N19 | H87 | 118.4° | 120.0° |
| N19 | C55 | N20 | 119.7° | 120.0° |
| N19 | C55 | N21 | 120.1° | 119.9° |
| N20 | C55 | N21 | 120.0° | 120.0° |
| C55 | N20 | H88 | 120.0° | 120.0° |
| C55 | N20 | H89 | 120.0° | 120.1° |
| C55 | N21 | H90 | 120.0° | 120.1° |
| C55 | N21 | H91 | 120.0° | 120.0° |
| H88 | N20 | H89 | 120.0° | 119.9° |
| H90 | N21 | H91 | 120.0° | 120.0° |
| C56 | N22 | H92 | 120.2° | 114.1° |
| N22 | C56 | C57 | 112.0° | 108.5° |
| N22 | C56 | C58 | 107.9° | 113.0° |
| N22 | C56 | H93 | 109.0° | 108.8° |
| C56 | N22 | C51 | 119.6° | 131.7° |
| H92 | N22 | C51 | 120.2° | 114.1° |
| C57 | C56 | C58 | 112.5° | 110.6° |
| C57 | C56 | H93 | 107.7° | 107.4° |
| C56 | C57 | O19 | 119.2° | 116.6° |
| C56 | C57 | N23 | 120.1° | 122.7° |
| C58 | C56 | H93 | 107.7° | 108.3° |
| C56 | C58 | O20 | 108.6° | 109.5° |
| C56 | C58 | H94 | 109.7° | 109.4° |
| C56 | C58 | H95 | 109.7° | 109.5° |
| O19 | C57 | N23 | 120.6° | 120.7° |
| O20 | C58 | H94 | 109.7° | 109.5° |
| O20 | C58 | H95 | 109.7° | 109.5° |
| C58 | O20 | H96 | 109.5° | 114.0° |
| H94 | C58 | H95 | 109.4° | 109.4° |
| C59 | N23 | H97 | 120.8° | 115.6° |
| N23 | C59 | C60 | 113.7° | 110.5° |
| N23 | C59 | C61 | 112.3° | 111.5° |
| N23 | C59 | H98 | 107.2° | 107.8° |
| C59 | N23 | C57 | 118.4° | 123.6° |
| H97 | N23 | C57 | 120.8° | 120.7° |
| C60 | C59 | C61 | 110.6° | 110.6° |
| C60 | C59 | H98 | 106.3° | 108.0° |
| C59 | C60 | O21 | 122.1° | 119.9° |
| C59 | C60 | N24 | 113.7° | 119.7° |
| C61 | C59 | H98 | 106.3° | 108.2° |
| C59 | C61 | O22 | 112.2° | 109.5° |
| C59 | C61 | H99 | 108.8° | 109.5° |
| C59 | C61 | H100 | 108.8° | 109.5° |
| O21 | C60 | N24 | 124.2° | 120.4° |
| O22 | C61 | H99 | 108.8° | 109.5° |
| O22 | C61 | H100 | 108.8° | 109.5° |
| C61 | O22 | H101 | 109.5° | 114.0° |
| H99 | C61 | H100 | 109.5° | 109.5° |
| C62 | N24 | H102 | 118.3° | 119.9° |
| N24 | C62 | C63 | 109.8° | 110.1° |
| N24 | C62 | C64 | 109.2° | 109.8° |
| N24 | C62 | H103 | 109.7° | 109.3° |
| C62 | N24 | C60 | 123.3° | 120.6° |
| H102 | N24 | C60 | 118.4° | 119.5° |
| C63 | C62 | C64 | 110.5° | 109.7° |
| C63 | C62 | H103 | 108.8° | 108.9° |
| C62 | C63 | O23 | 120.2° | 118.9° |
| C62 | C63 | N25 | 117.7° | 121.3° |
| C64 | C62 | H103 | 108.7° | 109.0° |
| C62 | C64 | H104 | 109.5° | 109.5° |
| C62 | C64 | H105 | 109.5° | 109.5° |
| C62 | C64 | H106 | 109.5° | 109.5° |
| O23 | C63 | N25 | 122.1° | 119.8° |
| H104 | C64 | H105 | 109.5° | 109.5° |
| H104 | C64 | H106 | 109.4° | 109.4° |
| H105 | C64 | H106 | 109.5° | 109.5° |
| C65 | N25 | H107 | 119.6° | 119.3° |
| N25 | C65 | C66 | 109.1° | 109.3° |
| N25 | C65 | C67 | 111.9° | 109.3° |
| N25 | C65 | H108 | 108.6° | 109.7° |
| C65 | N25 | C63 | 120.8° | 120.2° |
| H107 | N25 | C63 | 119.6° | 120.5° |
| C66 | C65 | C67 | 111.3° | 109.5° |
| C66 | C65 | H108 | 108.0° | 109.6° |
| C65 | C66 | O24 | 121.5° | 120.0° |
| C65 | C66 | N26 | 114.9° | 120.0° |
| C67 | C65 | H108 | 107.8° | 109.4° |
| C65 | C67 | S3 | 114.7° | 109.5° |
| C65 | C67 | H109 | 108.1° | 109.1° |
| C65 | C67 | H110 | 108.1° | 109.7° |
| O24 | C66 | N26 | 123.6° | 120.0° |
| S3 | C67 | H109 | 108.1° | 109.2° |
| S3 | C67 | H110 | 108.1° | 109.7° |
| C67 | S3 | C78 | 112.7° | 103.1° |
| H109 | C67 | H110 | 109.5° | 109.5° |
| C68 | N26 | H111 | 118.3° | 120.0° |
| N26 | C68 | C69 | 108.8° | 109.5° |
| N26 | C68 | H112 | 109.6° | 109.5° |
| N26 | C68 | H113 | 109.6° | 109.5° |
| C68 | N26 | C66 | 123.3° | 120.0° |
| H111 | N26 | C66 | 118.3° | 119.9° |
| C69 | C68 | H112 | 109.7° | 109.4° |
| C69 | C68 | H113 | 109.6° | 109.5° |
| C68 | C69 | O25 | 120.7° | 120.0° |
| C68 | C69 | N27 | 116.4° | 120.0° |
| H112 | C68 | H113 | 109.5° | 109.5° |
| O25 | C69 | N27 | 122.9° | 120.0° |
| H114 | N27 | H115 | 120.0° | 120.0° |
| H114 | N27 | C69 | 120.0° | 120.0° |
| H115 | N27 | C69 | 120.0° | 120.0° |
| C71 | C70 | C75 | 119.1° | 120.1° |
| C71 | C70 | C76 | 123.1° | 120.4° |
| C70 | C71 | C72 | 121.2° | 119.8° |
| C70 | C71 | H116 | 119.4° | 120.1° |
| C75 | C70 | C76 | 117.7° | 119.5° |
| C70 | C75 | C74 | 119.8° | 119.7° |
| C70 | C75 | H118 | 120.1° | 120.0° |
| C70 | C76 | H119 | 108.4° | 109.4° |
| C70 | C76 | H120 | 108.4° | 109.3° |
| C70 | C76 | S2 | 113.8° | 110.4° |
| C71 | C72 | C73 | 118.4° | 120.2° |
| C71 | C72 | C77 | 122.2° | 120.2° |
| C72 | C71 | H116 | 119.4° | 120.1° |
| C73 | C72 | C77 | 119.3° | 119.6° |
| C72 | C73 | C74 | 120.3° | 119.9° |
| C72 | C73 | H117 | 119.8° | 120.1° |
| C72 | C77 | H121 | 111.2° | 109.6° |
| C72 | C77 | H122 | 111.2° | 109.5° |
| C72 | C77 | S1 | 102.4° | 109.4° |
| C73 | C74 | C75 | 121.0° | 120.3° |
| C73 | C74 | C78 | 115.4° | 120.2° |
| C74 | C73 | H117 | 119.8° | 120.0° |
| C75 | C74 | C78 | 123.6° | 119.5° |
| C74 | C75 | H118 | 120.1° | 120.3° |
| C74 | C78 | H123 | 106.7° | 109.5° |
| C74 | C78 | H124 | 106.8° | 109.7° |
| C74 | C78 | S3 | 120.2° | 109.1° |
| H119 | C76 | H120 | 109.5° | 109.0° |
| H119 | C76 | S2 | 108.4° | 109.4° |
| H120 | C76 | S2 | 108.4° | 109.3° |
| H121 | C77 | H122 | 109.5° | 109.3° |
| H121 | C77 | S1 | 111.2° | 109.6° |
| H122 | C77 | S1 | 111.2° | 109.4° |
| H123 | C78 | H124 | 109.4° | 109.6° |
| H123 | C78 | S3 | 106.7° | 109.5° |
| H124 | C78 | S3 | 106.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 123.8° | 120.0° |
| N1 | C1 | C2 | H3 | 118.6° | 120.0° |
| N1 | C1 | C3 | H3 | 117.5° | 120.0° |
| N1 | C1 | C2 | O1 | 20.1° | 0.0° |
| N1 | C1 | C3 | H4 | 180.0° | 60.0° |
| N1 | C1 | C3 | H5 | 60.0° | 180.0° |
| N1 | C1 | C3 | H6 | 60.0° | 60.0° |
| N1 | C1 | C2 | N2 | 158.8° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | C3 | 55.6° | 60.0° |
| H1 | N1 | C1 | H3 | 61.6° | 59.9° |
| H2 | N1 | C1 | C2 | 60.0° | 56.0° |
| H2 | N1 | C1 | C3 | 175.6° | 176.0° |
| H2 | N1 | C1 | H3 | 58.4° | 64.1° |
| C2 | C1 | C3 | H3 | 117.6° | 120.0° |
| C1 | C2 | O1 | N2 | 178.8° | 179.9° |
| C2 | C1 | C3 | H4 | 55.2° | 60.0° |
| C2 | C1 | C3 | H5 | 175.2° | 60.0° |
| C2 | C1 | C3 | H6 | 64.8° | 180.0° |
| C1 | C2 | N2 | C4 | 176.7° | 180.0° |
| C1 | C2 | N2 | H7 | 3.3° | 0.1° |
| C3 | C1 | C2 | O1 | 143.9° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C2 | N2 | 35.0° | 60.1° |
| H3 | C1 | C2 | O1 | 98.5° | 120.0° |
| H3 | C1 | C3 | H4 | 62.5° | 180.0° |
| H3 | C1 | C3 | H5 | 57.5° | 60.0° |
| H3 | C1 | C3 | H6 | 177.5° | 60.0° |
| H3 | C1 | C2 | N2 | 82.6° | 59.9° |
| O1 | C2 | N2 | C4 | 4.4° | 0.1° |
| O1 | C2 | N2 | H7 | 175.6° | 180.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| C4 | N2 | H7 | C2 | 180.0° | 179.9° |
| N2 | C4 | C5 | C6 | 119.9° | 120.7° |
| N2 | C4 | C5 | H8 | 116.0° | 119.8° |
| N2 | C4 | C6 | H8 | 119.5° | 119.6° |
| N2 | C4 | C5 | O2 | 40.7° | 144.8° |
| N2 | C4 | C6 | S1 | 110.4° | 10.6° |
| N2 | C4 | C6 | H9 | 128.0° | 109.6° |
| N2 | C4 | C6 | H10 | 11.2° | 130.6° |
| N2 | C4 | C5 | N3 | 133.2° | 35.4° |
| H7 | N2 | C4 | C5 | 23.8° | 95.0° |
| H7 | N2 | C4 | C6 | 101.8° | 25.7° |
| H7 | N2 | C4 | H8 | 139.2° | 145.3° |
| C5 | C4 | C6 | H8 | 124.1° | 119.5° |
| C4 | C5 | O2 | N3 | 173.1° | 179.8° |
| C5 | C4 | C6 | S1 | 6.0° | 131.5° |
| C5 | C4 | C6 | H9 | 115.6° | 11.4° |
| C5 | C4 | C6 | H10 | 127.6° | 108.5° |
| C4 | C5 | N3 | C7 | 167.5° | 176.0° |
| C4 | C5 | N3 | H11 | 12.5° | 3.9° |
| C5 | C4 | N2 | C2 | 156.3° | 84.9° |
| C6 | C4 | C5 | O2 | 79.2° | 94.5° |
| C4 | C6 | S1 | H9 | 121.6° | 120.2° |
| C4 | C6 | S1 | H10 | 121.6° | 120.0° |
| C4 | C6 | H9 | H10 | 114.8° | 119.8° |
| C6 | C4 | N2 | C2 | 78.1° | 154.4° |
| C6 | C4 | C5 | N3 | 106.9° | 85.3° |
| C4 | C6 | S1 | C77 | 60.7° | 162.1° |
| H8 | C4 | C5 | O2 | 156.8° | 25.0° |
| H8 | C4 | C6 | S1 | 130.1° | 109.0° |
| H8 | C4 | C6 | H9 | 8.5° | 130.9° |
| H8 | C4 | C6 | H10 | 108.3° | 11.0° |
| H8 | C4 | N2 | C2 | 40.8° | 34.8° |
| H8 | C4 | C5 | N3 | 17.2° | 155.2° |
| O2 | C5 | N3 | C7 | 6.0° | 3.8° |
| O2 | C5 | N3 | H11 | 174.0° | 176.3° |
| S1 | C6 | H9 | H10 | 114.8° | 119.8° |
| C6 | S1 | C77 | C72 | 170.5° | 162.6° |
| C6 | S1 | C77 | H121 | 70.7° | 77.2° |
| C6 | S1 | C77 | H122 | 51.6° | 42.7° |
| H9 | C6 | S1 | C77 | 177.7° | 41.8° |
| H10 | C6 | S1 | C77 | 60.9° | 77.9° |
| C7 | N3 | H11 | C5 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 120.4° | 119.6° |
| N3 | C7 | C8 | H12 | 120.1° | 120.2° |
| N3 | C7 | C9 | H12 | 121.1° | 119.7° |
| N3 | C7 | C8 | O3 | 1.9° | 8.9° |
| N3 | C7 | C9 | O4 | 64.6° | 65.0° |
| N3 | C7 | C9 | H13 | 175.0° | 55.0° |
| N3 | C7 | C9 | H14 | 55.8° | 175.0° |
| N3 | C7 | C8 | N4 | 176.1° | 171.7° |
| H11 | N3 | C7 | C8 | 70.0° | 29.4° |
| H11 | N3 | C7 | C9 | 50.1° | 90.6° |
| H11 | N3 | C7 | H12 | 170.4° | 149.7° |
| C8 | C7 | C9 | H12 | 119.8° | 120.3° |
| C7 | C8 | O3 | N4 | 177.8° | 179.4° |
| C8 | C7 | C9 | O4 | 54.6° | 174.9° |
| C8 | C7 | C9 | H13 | 65.9° | 65.0° |
| C8 | C7 | C9 | H14 | 174.9° | 54.9° |
| C7 | C8 | N4 | C10 | 177.0° | 174.8° |
| C7 | C8 | N4 | H16 | 3.0° | 5.7° |
| C8 | C7 | N3 | C5 | 110.0° | 150.7° |
| C9 | C7 | C8 | O3 | 122.3° | 128.5° |
| C7 | C9 | O4 | H13 | 120.4° | 120.1° |
| C7 | C9 | O4 | H14 | 120.4° | 119.9° |
| C7 | C9 | H13 | H14 | 118.8° | 120.0° |
| C7 | C9 | O4 | H15 | 180.0° | 180.0° |
| C9 | C7 | N3 | C5 | 129.9° | 89.3° |
| C9 | C7 | C8 | N4 | 55.7° | 52.1° |
| H12 | C7 | C8 | O3 | 118.2° | 111.3° |
| H12 | C7 | C9 | O4 | 174.4° | 54.6° |
| H12 | C7 | C9 | H13 | 53.9° | 174.7° |
| H12 | C7 | C9 | H14 | 65.2° | 65.3° |
| H12 | C7 | N3 | C5 | 9.6° | 30.4° |
| H12 | C7 | C8 | N4 | 63.8° | 68.1° |
| O3 | C8 | N4 | C10 | 5.0° | 5.8° |
| O3 | C8 | N4 | H16 | 175.0° | 173.7° |
| O4 | C9 | H13 | H14 | 118.7° | 119.9° |
| H13 | C9 | O4 | H15 | 59.6° | 59.9° |
| H14 | C9 | O4 | H15 | 59.6° | 60.0° |
| C10 | N4 | H16 | C8 | 180.0° | 179.6° |
| N4 | C10 | C11 | C12 | 121.2° | 119.6° |
| N4 | C10 | C11 | H17 | 121.4° | 120.5° |
| N4 | C10 | C12 | H17 | 119.8° | 120.8° |
| N4 | C10 | C11 | O5 | 172.4° | 41.3° |
| N4 | C10 | C12 | C13 | 68.8° | 65.0° |
| N4 | C10 | C12 | H18 | 170.5° | 55.0° |
| N4 | C10 | C12 | H19 | 51.9° | 175.0° |
| N4 | C10 | C11 | N8 | 10.2° | 138.4° |
| H16 | N4 | C10 | C11 | 105.1° | 63.0° |
| H16 | N4 | C10 | C12 | 14.6° | 56.5° |
| H16 | N4 | C10 | H17 | 133.9° | 177.0° |
| C11 | C10 | C12 | H17 | 117.5° | 119.7° |
| C10 | C11 | O5 | N8 | 177.2° | 179.8° |
| C11 | C10 | C12 | C13 | 53.8° | 175.5° |
| C11 | C10 | C12 | H18 | 66.8° | 64.5° |
| C11 | C10 | C12 | H19 | 174.5° | 55.5° |
| C10 | C11 | N8 | C16 | 177.5° | 179.4° |
| C10 | C11 | N8 | H29 | 2.5° | 0.8° |
| C11 | C10 | N4 | C8 | 74.9° | 117.5° |
| C12 | C10 | C11 | O5 | 66.4° | 78.3° |
| C10 | C12 | C13 | H18 | 120.7° | 120.0° |
| C10 | C12 | C13 | H19 | 120.7° | 120.0° |
| C10 | C12 | H18 | H19 | 117.8° | 120.0° |
| C10 | C12 | C13 | C14 | 146.2° | 180.0° |
| C10 | C12 | C13 | H20 | 25.7° | 60.0° |
| C10 | C12 | C13 | H21 | 93.3° | 60.0° |
| C12 | C10 | N4 | C8 | 165.4° | 123.1° |
| C12 | C10 | C11 | N8 | 111.0° | 101.9° |
| H17 | C10 | C11 | O5 | 51.0° | 161.8° |
| H17 | C10 | C12 | C13 | 171.4° | 55.8° |
| H17 | C10 | C12 | H18 | 50.7° | 175.8° |
| H17 | C10 | C12 | H19 | 67.9° | 64.2° |
| H17 | C10 | N4 | C8 | 46.1° | 2.6° |
| H17 | C10 | C11 | N8 | 131.6° | 17.9° |
| O5 | C11 | N8 | C16 | 5.2° | 0.8° |
| O5 | C11 | N8 | H29 | 174.8° | 179.0° |
| C13 | C12 | H18 | H19 | 117.8° | 120.0° |
| C12 | C13 | C14 | H20 | 120.5° | 119.9° |
| C12 | C13 | C14 | H21 | 120.5° | 120.0° |
| C12 | C13 | H20 | H21 | 118.5° | 120.0° |
| C12 | C13 | C14 | N5 | 128.6° | 180.0° |
| C12 | C13 | C14 | H22 | 111.0° | 60.1° |
| C12 | C13 | C14 | H23 | 8.3° | 60.0° |
| H18 | C12 | C13 | C14 | 93.1° | 60.0° |
| H18 | C12 | C13 | H20 | 146.4° | 180.0° |
| H18 | C12 | C13 | H21 | 27.4° | 60.0° |
| H19 | C12 | C13 | C14 | 25.5° | 60.0° |
| H19 | C12 | C13 | H20 | 95.0° | 60.0° |
| H19 | C12 | C13 | H21 | 146.0° | 180.0° |
| C14 | C13 | H20 | H21 | 118.5° | 120.0° |
| C13 | C14 | N5 | H22 | 120.4° | 120.0° |
| C13 | C14 | N5 | H23 | 120.3° | 120.0° |
| C13 | C14 | H22 | H23 | 118.9° | 120.0° |
| C13 | C14 | N5 | C15 | 72.9° | 180.0° |
| C13 | C14 | N5 | H24 | 107.1° | 0.1° |
| H20 | C13 | C14 | N5 | 8.2° | 60.1° |
| H20 | C13 | C14 | H22 | 128.5° | 180.0° |
| H20 | C13 | C14 | H23 | 112.2° | 60.0° |
| H21 | C13 | C14 | N5 | 110.8° | 60.0° |
| H21 | C13 | C14 | H22 | 9.5° | 60.0° |
| H21 | C13 | C14 | H23 | 128.8° | 180.0° |
| N5 | C14 | H22 | H23 | 118.9° | 120.0° |
| C14 | N5 | C15 | H24 | 180.0° | 180.0° |
| C14 | N5 | C15 | N6 | 0.4° | 0.1° |
| C14 | N5 | C15 | N7 | 179.6° | 180.0° |
| H22 | C14 | N5 | C15 | 166.7° | 60.0° |
| H22 | C14 | N5 | H24 | 13.3° | 120.0° |
| H23 | C14 | N5 | C15 | 47.4° | 60.0° |
| H23 | C14 | N5 | H24 | 132.6° | 120.0° |
| N5 | C15 | N6 | N7 | 179.3° | 180.0° |
| N5 | C15 | N6 | H25 | 179.3° | 0.0° |
| N5 | C15 | N6 | H26 | 0.8° | 179.9° |
| N5 | C15 | N7 | H27 | 179.3° | 179.9° |
| N5 | C15 | N7 | H28 | 0.7° | 0.0° |
| H24 | N5 | C15 | N6 | 179.6° | 180.0° |
| H24 | N5 | C15 | N7 | 0.4° | 0.0° |
| C15 | N6 | H25 | H26 | 180.0° | 179.9° |
| N6 | C15 | N7 | H27 | 0.0° | 0.0° |
| N6 | C15 | N7 | H28 | 180.0° | 180.0° |
| N7 | C15 | N6 | H25 | 0.0° | 180.0° |
| N7 | C15 | N6 | H26 | 180.0° | 0.0° |
| C15 | N7 | H27 | H28 | 180.0° | 179.9° |
| C16 | N8 | H29 | C11 | 180.0° | 179.9° |
| N8 | C16 | C17 | C18 | 121.2° | 122.4° |
| N8 | C16 | C17 | H30 | 121.6° | 119.0° |
| N8 | C16 | C18 | H30 | 119.8° | 119.0° |
| N8 | C16 | C17 | O6 | 176.1° | 55.7° |
| N8 | C16 | C18 | C19 | 56.6° | 65.0° |
| N8 | C16 | C18 | H31 | 63.7° | 55.0° |
| N8 | C16 | C18 | H32 | 177.0° | 175.0° |
| N8 | C16 | C17 | N9 | 1.9° | 124.5° |
| H29 | N8 | C16 | C17 | 90.4° | 116.9° |
| H29 | N8 | C16 | C18 | 28.7° | 121.0° |
| H29 | N8 | C16 | H30 | 148.2° | 2.1° |
| C17 | C16 | C18 | H30 | 117.3° | 118.7° |
| C16 | C17 | O6 | N9 | 177.8° | 179.8° |
| C17 | C16 | C18 | C19 | 179.5° | 172.7° |
| C17 | C16 | C18 | H31 | 59.1° | 67.3° |
| C17 | C16 | C18 | H32 | 60.2° | 52.7° |
| C16 | C17 | N9 | C25 | 174.0° | 176.9° |
| C16 | C17 | N9 | H38 | 6.0° | 3.5° |
| C17 | C16 | N8 | C11 | 89.6° | 62.9° |
| C18 | C16 | C17 | O6 | 54.8° | 66.7° |
| C16 | C18 | C19 | H31 | 120.4° | 120.0° |
| C16 | C18 | C19 | H32 | 120.3° | 120.0° |
| C16 | C18 | H31 | H32 | 119.0° | 120.1° |
| C16 | C18 | C19 | C20 | 74.6° | 90.0° |
| C16 | C18 | C19 | C21 | 104.1° | 90.3° |
| C18 | C16 | N8 | C11 | 151.3° | 59.2° |
| C18 | C16 | C17 | N9 | 123.1° | 113.1° |
| H30 | C16 | C17 | O6 | 62.3° | 174.7° |
| H30 | C16 | C18 | C19 | 63.2° | 54.0° |
| H30 | C16 | C18 | H31 | 176.5° | 174.0° |
| H30 | C16 | C18 | H32 | 57.2° | 66.0° |
| H30 | C16 | N8 | C11 | 31.9° | 178.1° |
| H30 | C16 | C17 | N9 | 119.7° | 5.5° |
| O6 | C17 | N9 | C25 | 3.9° | 3.2° |
| O6 | C17 | N9 | H38 | 176.1° | 176.3° |
| C19 | C18 | H31 | H32 | 119.0° | 120.0° |
| C18 | C19 | C20 | C21 | 178.7° | 179.7° |
| C18 | C19 | C20 | C22 | 179.0° | 179.9° |
| C18 | C19 | C20 | H33 | 1.0° | 0.1° |
| C18 | C19 | C21 | C23 | 179.2° | 180.0° |
| C18 | C19 | C21 | H34 | 0.9° | 0.1° |
| H31 | C18 | C19 | C20 | 165.0° | 30.0° |
| H31 | C18 | C19 | C21 | 16.3° | 149.7° |
| H32 | C18 | C19 | C20 | 45.7° | 150.0° |
| H32 | C18 | C19 | C21 | 135.6° | 29.7° |
| C19 | C20 | C22 | H33 | 180.0° | 180.0° |
| C20 | C19 | C21 | C23 | 0.5° | 0.3° |
| C20 | C19 | C21 | H34 | 179.5° | 179.7° |
| C19 | C20 | C22 | C24 | 0.2° | 0.0° |
| C19 | C20 | C22 | H35 | 179.8° | 180.0° |
| C21 | C19 | C20 | C22 | 0.3° | 0.3° |
| C21 | C19 | C20 | H33 | 179.7° | 179.7° |
| C19 | C21 | C23 | H34 | 180.0° | 180.0° |
| C19 | C21 | C23 | C24 | 0.2° | 0.0° |
| C19 | C21 | C23 | H36 | 179.8° | 180.0° |
| C20 | C22 | C24 | H35 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.5° | 0.3° |
| C20 | C22 | C24 | O7 | 179.8° | 179.9° |
| H33 | C20 | C22 | C24 | 179.8° | 180.0° |
| H33 | C20 | C22 | H35 | 0.1° | 0.0° |
| C21 | C23 | C24 | C22 | 0.3° | 0.3° |
| C21 | C23 | C24 | H36 | 180.0° | 179.9° |
| C21 | C23 | C24 | O7 | 180.0° | 179.9° |
| H34 | C21 | C23 | C24 | 179.8° | 180.0° |
| H34 | C21 | C23 | H36 | 0.2° | 0.1° |
| C22 | C24 | C23 | O7 | 179.8° | 179.8° |
| C22 | C24 | C23 | H36 | 179.7° | 179.7° |
| C22 | C24 | O7 | H37 | 180.0° | 90.0° |
| H35 | C22 | C24 | C23 | 179.6° | 179.7° |
| H35 | C22 | C24 | O7 | 0.2° | 0.1° |
| C23 | C24 | O7 | H37 | 0.2° | 89.8° |
| H36 | C23 | C24 | O7 | 0.0° | 0.1° |
| C25 | N9 | H38 | C17 | 180.0° | 179.6° |
| N9 | C25 | C26 | C27 | 124.9° | 119.8° |
| N9 | C25 | C26 | H39 | 118.3° | 119.9° |
| N9 | C25 | C27 | H39 | 120.5° | 119.7° |
| N9 | C25 | C26 | O8 | 42.5° | 12.2° |
| N9 | C25 | C27 | C28 | 173.0° | 65.0° |
| N9 | C25 | C27 | H40 | 66.8° | 55.0° |
| N9 | C25 | C27 | H41 | 52.9° | 175.0° |
| N9 | C25 | C26 | N10 | 136.3° | 168.1° |
| H38 | N9 | C25 | C26 | 112.9° | 27.4° |
| H38 | N9 | C25 | C27 | 9.7° | 92.8° |
| H38 | N9 | C25 | H39 | 129.6° | 147.3° |
| C26 | C25 | C27 | H39 | 116.9° | 120.1° |
| C25 | C26 | O8 | N10 | 178.7° | 179.7° |
| C26 | C25 | C27 | C28 | 50.4° | 174.8° |
| C26 | C25 | C27 | H40 | 170.6° | 65.2° |
| C26 | C25 | C27 | H41 | 69.7° | 54.8° |
| C25 | C26 | N10 | C30 | 173.7° | 176.8° |
| C25 | C26 | N10 | H45 | 6.3° | 3.8° |
| C26 | C25 | N9 | C17 | 67.2° | 152.2° |
| C27 | C25 | C26 | O8 | 82.4° | 132.1° |
| C25 | C27 | C28 | H40 | 120.2° | 120.0° |
| C25 | C27 | C28 | H41 | 120.2° | 120.0° |
| C25 | C27 | H40 | H41 | 119.5° | 120.0° |
| C25 | C27 | C28 | C29 | 140.7° | 180.0° |
| C25 | C27 | C28 | H42 | 98.5° | 60.0° |
| C25 | C27 | C28 | H43 | 19.9° | 60.0° |
| C27 | C25 | N9 | C17 | 170.2° | 87.6° |
| C27 | C25 | C26 | N10 | 98.8° | 48.3° |
| H39 | C25 | C26 | O8 | 160.8° | 107.7° |
| H39 | C25 | C27 | C28 | 66.4° | 54.7° |
| H39 | C25 | C27 | H40 | 53.7° | 174.7° |
| H39 | C25 | C27 | H41 | 173.4° | 65.3° |
| H39 | C25 | N9 | C17 | 50.4° | 32.3° |
| H39 | C25 | C26 | N10 | 18.0° | 72.0° |
| O8 | C26 | N10 | C30 | 7.5° | 3.5° |
| O8 | C26 | N10 | H45 | 172.4° | 175.9° |
| C28 | C27 | H40 | H41 | 119.5° | 120.0° |
| C27 | C28 | C29 | H42 | 120.8° | 120.0° |
| C27 | C28 | C29 | H43 | 120.8° | 120.0° |
| C27 | C28 | H42 | H43 | 117.5° | 120.0° |
| C27 | C28 | C29 | O9 | 50.0° | 0.0° |
| C27 | C28 | C29 | O10 | 132.4° | 180.0° |
| H40 | C27 | C28 | C29 | 20.5° | 60.0° |
| H40 | C27 | C28 | H42 | 141.3° | 180.0° |
| H40 | C27 | C28 | H43 | 100.3° | 60.0° |
| H41 | C27 | C28 | C29 | 99.1° | 60.0° |
| H41 | C27 | C28 | H42 | 21.7° | 59.9° |
| H41 | C27 | C28 | H43 | 140.1° | 179.9° |
| C29 | C28 | H42 | H43 | 117.6° | 120.0° |
| C28 | C29 | O9 | O10 | 177.4° | 180.0° |
| C28 | C29 | O10 | H44 | 177.3° | 180.0° |
| H42 | C28 | C29 | O9 | 70.7° | 120.0° |
| H42 | C28 | C29 | O10 | 106.8° | 60.0° |
| H43 | C28 | C29 | O9 | 170.8° | 120.1° |
| H43 | C28 | C29 | O10 | 11.7° | 59.9° |
| O9 | C29 | O10 | H44 | 0.0° | 0.1° |
| C30 | N10 | H45 | C26 | 180.0° | 179.4° |
| N10 | C30 | C31 | C32 | 121.9° | 121.5° |
| N10 | C30 | C31 | H46 | 119.5° | 119.6° |
| N10 | C30 | C32 | H46 | 120.2° | 119.0° |
| N10 | C30 | C31 | O11 | 47.4° | 106.8° |
| N10 | C30 | C32 | C33 | 176.0° | 180.0° |
| N10 | C30 | C32 | C34 | 64.3° | 60.0° |
| N10 | C30 | C32 | H47 | 55.6° | 60.0° |
| N10 | C30 | C31 | N11 | 133.5° | 72.8° |
| H45 | N10 | C30 | C31 | 104.8° | 53.3° |
| H45 | N10 | C30 | C32 | 16.8° | 68.4° |
| H45 | N10 | C30 | H46 | 136.3° | 172.6° |
| C31 | C30 | C32 | H46 | 118.9° | 118.7° |
| C30 | C31 | O11 | N11 | 179.1° | 179.6° |
| C31 | C30 | C32 | C33 | 55.0° | 57.7° |
| C31 | C30 | C32 | C34 | 174.7° | 177.7° |
| C31 | C30 | C32 | H47 | 65.4° | 62.3° |
| C30 | C31 | N11 | C35 | 170.1° | 171.6° |
| C30 | C31 | N11 | H54 | 9.9° | 8.9° |
| C31 | C30 | N10 | C26 | 75.2° | 127.3° |
| C32 | C30 | C31 | O11 | 74.5° | 131.8° |
| C30 | C32 | C33 | C34 | 120.3° | 120.0° |
| C30 | C32 | C33 | H47 | 120.4° | 119.9° |
| C30 | C32 | C34 | H47 | 119.7° | 120.0° |
| C30 | C32 | C33 | H48 | 180.0° | 60.0° |
| C30 | C32 | C33 | H49 | 60.0° | 180.0° |
| C30 | C32 | C33 | H50 | 60.0° | 60.0° |
| C30 | C32 | C34 | H51 | 180.0° | 60.0° |
| C30 | C32 | C34 | H52 | 60.0° | 180.0° |
| C30 | C32 | C34 | H53 | 60.0° | 60.0° |
| C32 | C30 | N10 | C26 | 163.2° | 111.0° |
| C32 | C30 | C31 | N11 | 104.6° | 48.7° |
| H46 | C30 | C31 | O11 | 166.8° | 12.8° |
| H46 | C30 | C32 | C33 | 63.8° | 61.0° |
| H46 | C30 | C32 | C34 | 55.9° | 59.0° |
| H46 | C30 | C32 | H47 | 175.8° | 179.1° |
| H46 | C30 | N10 | C26 | 43.7° | 7.9° |
| H46 | C30 | C31 | N11 | 14.1° | 167.6° |
| O11 | C31 | N11 | C35 | 9.0° | 8.9° |
| O11 | C31 | N11 | H54 | 171.0° | 170.7° |
| C33 | C32 | C34 | H47 | 119.0° | 120.0° |
| C32 | C33 | H48 | H49 | 120.0° | 120.0° |
| C32 | C33 | H48 | H50 | 120.0° | 120.1° |
| C32 | C33 | H49 | H50 | 120.0° | 120.0° |
| C33 | C32 | C34 | H51 | 58.7° | 180.0° |
| C33 | C32 | C34 | H52 | 61.3° | 60.0° |
| C33 | C32 | C34 | H53 | 178.7° | 60.0° |
| C34 | C32 | C33 | H48 | 59.7° | 60.0° |
| C34 | C32 | C33 | H49 | 179.7° | 60.0° |
| C34 | C32 | C33 | H50 | 60.3° | 180.0° |
| C32 | C34 | H51 | H52 | 120.0° | 120.0° |
| C32 | C34 | H51 | H53 | 120.0° | 120.0° |
| C32 | C34 | H52 | H53 | 120.0° | 120.0° |
| H47 | C32 | C33 | H48 | 59.6° | 180.0° |
| H47 | C32 | C33 | H49 | 60.4° | 60.0° |
| H47 | C32 | C33 | H50 | 179.6° | 59.9° |
| H47 | C32 | C34 | H51 | 60.4° | 60.0° |
| H47 | C32 | C34 | H52 | 179.7° | 60.0° |
| H47 | C32 | C34 | H53 | 59.7° | 180.0° |
| H48 | C33 | H49 | H50 | 120.0° | 120.0° |
| H51 | C34 | H52 | H53 | 120.0° | 120.0° |
| C35 | N11 | H54 | C31 | 180.0° | 179.5° |
| N11 | C35 | C36 | C37 | 122.1° | 120.4° |
| N11 | C35 | C36 | H55 | 118.7° | 120.2° |
| N11 | C35 | C37 | H55 | 118.2° | 119.8° |
| N11 | C35 | C36 | O12 | 121.1° | 56.0° |
| N11 | C35 | C37 | C38 | 174.2° | 65.0° |
| N11 | C35 | C37 | H56 | 53.5° | 55.0° |
| N11 | C35 | C37 | H57 | 65.1° | 175.0° |
| N11 | C35 | C36 | N12 | 57.6° | 123.9° |
| H54 | N11 | C35 | C36 | 137.5° | 47.2° |
| H54 | N11 | C35 | C37 | 98.2° | 73.0° |
| H54 | N11 | C35 | H55 | 19.4° | 167.3° |
| C36 | C35 | C37 | H55 | 119.3° | 119.2° |
| C35 | C36 | O12 | N12 | 178.6° | 179.9° |
| C36 | C35 | C37 | C38 | 63.2° | 174.0° |
| C36 | C35 | C37 | H56 | 176.1° | 66.0° |
| C36 | C35 | C37 | H57 | 57.4° | 53.9° |
| C35 | C36 | N12 | C39 | 171.0° | 173.6° |
| C35 | C36 | N12 | H59 | 9.0° | 6.2° |
| C36 | C35 | N11 | C31 | 42.5° | 132.3° |
| C37 | C35 | C36 | O12 | 1.0° | 64.3° |
| C35 | C37 | C38 | H56 | 120.7° | 120.0° |
| C35 | C37 | C38 | H57 | 120.7° | 120.0° |
| C35 | C37 | H56 | H57 | 117.9° | 120.0° |
| C35 | C37 | C38 | O13 | 19.7° | 0.0° |
| C35 | C37 | C38 | O14 | 160.2° | 180.0° |
| C37 | C35 | N11 | C31 | 81.8° | 107.5° |
| C37 | C35 | C36 | N12 | 179.7° | 115.8° |
| H55 | C35 | C36 | O12 | 120.2° | 176.3° |
| H55 | C35 | C37 | C38 | 56.0° | 54.8° |
| H55 | C35 | C37 | H56 | 64.6° | 174.8° |
| H55 | C35 | C37 | H57 | 176.7° | 65.3° |
| H55 | C35 | N11 | C31 | 160.7° | 12.3° |
| H55 | C35 | C36 | N12 | 61.1° | 3.6° |
| O12 | C36 | N12 | C39 | 7.7° | 6.5° |
| O12 | C36 | N12 | H59 | 172.3° | 173.6° |
| C38 | C37 | H56 | H57 | 117.9° | 120.0° |
| C37 | C38 | O13 | O14 | 179.9° | 180.0° |
| C37 | C38 | O14 | H58 | 179.9° | 180.0° |
| H56 | C37 | C38 | O13 | 101.0° | 120.0° |
| H56 | C37 | C38 | O14 | 79.1° | 60.0° |
| H57 | C37 | C38 | O13 | 140.4° | 120.0° |
| H57 | C37 | C38 | O14 | 39.5° | 60.0° |
| O13 | C38 | O14 | H58 | 0.0° | 0.0° |
| C39 | N12 | H59 | C36 | 180.0° | 179.8° |
| N12 | C39 | C40 | C41 | 122.4° | 119.3° |
| N12 | C39 | C40 | H60 | 120.7° | 120.5° |
| N12 | C39 | C41 | H60 | 115.4° | 119.9° |
| N12 | C39 | C40 | O15 | 161.9° | 110.4° |
| N12 | C39 | C41 | S2 | 72.7° | 144.2° |
| N12 | C39 | C41 | H61 | 166.6° | 24.3° |
| N12 | C39 | C41 | H62 | 48.0° | 95.7° |
| N12 | C39 | C40 | N13 | 21.4° | 69.1° |
| H59 | N12 | C39 | C40 | 120.9° | 68.0° |
| H59 | N12 | C39 | C41 | 3.7° | 51.6° |
| H59 | N12 | C39 | H60 | 118.9° | 171.2° |
| C40 | C39 | C41 | H60 | 116.6° | 120.7° |
| C39 | C40 | O15 | N13 | 176.6° | 179.5° |
| C40 | C39 | C41 | S2 | 55.3° | 96.4° |
| C40 | C39 | C41 | H61 | 65.4° | 143.7° |
| C40 | C39 | C41 | H62 | 176.0° | 23.7° |
| C39 | C40 | N13 | C42 | 178.5° | 178.7° |
| C39 | C40 | N13 | H63 | 1.6° | 0.8° |
| C40 | C39 | N12 | C36 | 59.1° | 111.8° |
| C41 | C39 | C40 | O15 | 75.8° | 130.3° |
| C39 | C41 | S2 | H61 | 120.7° | 120.1° |
| C39 | C41 | S2 | H62 | 120.7° | 120.5° |
| C39 | C41 | H61 | H62 | 117.8° | 120.2° |
| C41 | C39 | N12 | C36 | 176.3° | 128.6° |
| C41 | C39 | C40 | N13 | 101.0° | 50.3° |
| C39 | C41 | S2 | C76 | 158.4° | 153.7° |
| H60 | C39 | C40 | O15 | 41.1° | 10.1° |
| H60 | C39 | C41 | S2 | 171.9° | 24.3° |
| H60 | C39 | C41 | H61 | 51.2° | 95.6° |
| H60 | C39 | C41 | H62 | 67.4° | 144.4° |
| H60 | C39 | N12 | C36 | 61.1° | 8.9° |
| H60 | C39 | C40 | N13 | 142.1° | 170.4° |
| O15 | C40 | N13 | C42 | 4.8° | 0.7° |
| O15 | C40 | N13 | H63 | 175.2° | 179.7° |
| S2 | C41 | H61 | H62 | 117.7° | 119.3° |
| C41 | S2 | C76 | C70 | 60.2° | 156.6° |
| C41 | S2 | C76 | H119 | 179.2° | 36.2° |
| C41 | S2 | C76 | H120 | 60.5° | 83.1° |
| H61 | C41 | S2 | C76 | 37.7° | 86.2° |
| H62 | C41 | S2 | C76 | 80.9° | 33.3° |
| C42 | N13 | H63 | C40 | 180.0° | 179.5° |
| N13 | C42 | C43 | C44 | 124.3° | 122.1° |
| N13 | C42 | C43 | H64 | 119.7° | 116.7° |
| N13 | C42 | C44 | H64 | 118.6° | 116.8° |
| N13 | C42 | C43 | O16 | 166.7° | 52.1° |
| N13 | C42 | C44 | C45 | 64.0° | 61.8° |
| N13 | C42 | C44 | H65 | 56.5° | 58.2° |
| N13 | C42 | C44 | H66 | 175.7° | 178.2° |
| N13 | C42 | C43 | N17 | 10.1° | 127.7° |
| H63 | N13 | C42 | C43 | 72.7° | 13.4° |
| H63 | N13 | C42 | C44 | 49.8° | 111.8° |
| H63 | N13 | C42 | H64 | 167.9° | 130.8° |
| C43 | C42 | C44 | H64 | 116.1° | 121.4° |
| C42 | C43 | O16 | N17 | 176.6° | 179.8° |
| C43 | C42 | C44 | C45 | 170.8° | 176.4° |
| C43 | C42 | C44 | H65 | 68.8° | 63.6° |
| C43 | C42 | C44 | H66 | 50.4° | 56.4° |
| C42 | C43 | N17 | C48 | 177.5° | 0.7° |
| C42 | C43 | N17 | H76 | 2.5° | 179.4° |
| C43 | C42 | N13 | C40 | 107.3° | 166.1° |
| C44 | C42 | C43 | O16 | 42.4° | 174.2° |
| C42 | C44 | C45 | H65 | 120.4° | 120.0° |
| C42 | C44 | C45 | H66 | 120.4° | 120.0° |
| C42 | C44 | H65 | H66 | 118.8° | 120.0° |
| C42 | C44 | C45 | C46 | 173.4° | 173.3° |
| C42 | C44 | C45 | H67 | 52.9° | 53.3° |
| C42 | C44 | C45 | H68 | 66.0° | 66.7° |
| C44 | C42 | N13 | C40 | 130.1° | 68.7° |
| C44 | C42 | C43 | N17 | 134.4° | 5.5° |
| H64 | C42 | C43 | O16 | 73.6° | 64.6° |
| H64 | C42 | C44 | C45 | 54.6° | 55.0° |
| H64 | C42 | C44 | H65 | 175.1° | 175.0° |
| H64 | C42 | C44 | H66 | 65.7° | 64.9° |
| H64 | C42 | N13 | C40 | 12.0° | 48.7° |
| H64 | C42 | C43 | N17 | 109.6° | 115.7° |
| O16 | C43 | N17 | C48 | 5.8° | 179.1° |
| O16 | C43 | N17 | H76 | 174.2° | 0.8° |
| C45 | C44 | H65 | H66 | 118.8° | 120.0° |
| C44 | C45 | C46 | H67 | 120.5° | 120.0° |
| C44 | C45 | C46 | H68 | 120.6° | 120.0° |
| C44 | C45 | H67 | H68 | 118.3° | 120.0° |
| C44 | C45 | C46 | N14 | 174.0° | 180.0° |
| C44 | C45 | C46 | H69 | 66.0° | 60.0° |
| C44 | C45 | C46 | H70 | 54.1° | 60.0° |
| H65 | C44 | C45 | C46 | 66.2° | 66.7° |
| H65 | C44 | C45 | H67 | 173.3° | 173.3° |
| H65 | C44 | C45 | H68 | 54.3° | 53.3° |
| H66 | C44 | C45 | C46 | 53.0° | 53.3° |
| H66 | C44 | C45 | H67 | 67.5° | 66.7° |
| H66 | C44 | C45 | H68 | 173.6° | 173.3° |
| C46 | C45 | H67 | H68 | 118.3° | 120.0° |
| C45 | C46 | N14 | H69 | 119.9° | 120.0° |
| C45 | C46 | N14 | H70 | 120.0° | 120.0° |
| C45 | C46 | H69 | H70 | 120.1° | 120.0° |
| C45 | C46 | N14 | C47 | 91.6° | 180.0° |
| C45 | C46 | N14 | H71 | 88.4° | 0.0° |
| H67 | C45 | C46 | N14 | 53.5° | 60.0° |
| H67 | C45 | C46 | H69 | 173.5° | 180.0° |
| H67 | C45 | C46 | H70 | 66.5° | 60.0° |
| H68 | C45 | C46 | N14 | 65.4° | 60.0° |
| H68 | C45 | C46 | H69 | 54.6° | 60.0° |
| H68 | C45 | C46 | H70 | 174.7° | 180.0° |
| N14 | C46 | H69 | H70 | 120.1° | 120.0° |
| C46 | N14 | C47 | H71 | 180.0° | 179.9° |
| C46 | N14 | C47 | N15 | 179.5° | 0.0° |
| C46 | N14 | C47 | N16 | 4.2° | 180.0° |
| H69 | C46 | N14 | C47 | 148.5° | 60.0° |
| H69 | C46 | N14 | H71 | 31.5° | 120.1° |
| H70 | C46 | N14 | C47 | 28.4° | 59.9° |
| H70 | C46 | N14 | H71 | 151.6° | 120.0° |
| N14 | C47 | N15 | N16 | 175.6° | 180.0° |
| N14 | C47 | N15 | H72 | 175.6° | 0.0° |
| N14 | C47 | N15 | H73 | 4.4° | 179.9° |
| N14 | C47 | N16 | H74 | 175.3° | 0.1° |
| N14 | C47 | N16 | H75 | 4.7° | 180.0° |
| H71 | N14 | C47 | N15 | 0.5° | 180.0° |
| H71 | N14 | C47 | N16 | 175.9° | 0.1° |
| C47 | N15 | H72 | H73 | 180.0° | 179.9° |
| N15 | C47 | N16 | H74 | 0.0° | 180.0° |
| N15 | C47 | N16 | H75 | 180.0° | 0.0° |
| N16 | C47 | N15 | H72 | 0.0° | 179.9° |
| N16 | C47 | N15 | H73 | 180.0° | 0.0° |
| C47 | N16 | H74 | H75 | 180.0° | 179.9° |
| C48 | N17 | H76 | C43 | 180.0° | 179.9° |
| N17 | C48 | C49 | H77 | 120.5° | 121.7° |
| N17 | C48 | C49 | H78 | 120.5° | 119.4° |
| N17 | C48 | H77 | H78 | 118.3° | 122.0° |
| N17 | C48 | C49 | O17 | 9.8° | 28.0° |
| N17 | C48 | C49 | N18 | 169.0° | 151.8° |
| H76 | N17 | C48 | C49 | 107.1° | 9.7° |
| H76 | N17 | C48 | H77 | 132.3° | 111.3° |
| H76 | N17 | C48 | H78 | 13.4° | 126.8° |
| C49 | C48 | H77 | H78 | 118.4° | 116.6° |
| C48 | C49 | O17 | N18 | 178.7° | 179.9° |
| C48 | C49 | N18 | C50 | 177.1° | 157.9° |
| C48 | C49 | N18 | H79 | 2.9° | 22.3° |
| C49 | C48 | N17 | C43 | 72.9° | 170.2° |
| H77 | C48 | C49 | O17 | 130.4° | 149.8° |
| H77 | C48 | N17 | C43 | 47.7° | 68.8° |
| H77 | C48 | C49 | N18 | 48.4° | 30.1° |
| H78 | C48 | C49 | O17 | 110.7° | 91.3° |
| H78 | C48 | N17 | C43 | 166.6° | 53.1° |
| H78 | C48 | C49 | N18 | 70.5° | 88.8° |
| O17 | C49 | N18 | C50 | 4.2° | 22.2° |
| O17 | C49 | N18 | H79 | 175.8° | 157.6° |
| C50 | N18 | H79 | C49 | 180.0° | 179.8° |
| N18 | C50 | C51 | C52 | 123.1° | 119.0° |
| N18 | C50 | C51 | H80 | 117.5° | 118.6° |
| N18 | C50 | C52 | H80 | 118.9° | 118.5° |
| N18 | C50 | C51 | O18 | 45.0° | 10.5° |
| N18 | C50 | C52 | C53 | 69.0° | 65.0° |
| N18 | C50 | C52 | H81 | 170.1° | 54.9° |
| N18 | C50 | C52 | H82 | 51.9° | 175.0° |
| N18 | C50 | C51 | N22 | 134.0° | 169.9° |
| H79 | N18 | C50 | C51 | 116.2° | 56.3° |
| H79 | N18 | C50 | C52 | 9.0° | 63.1° |
| H79 | N18 | C50 | H80 | 127.0° | 177.2° |
| C51 | C50 | C52 | H80 | 119.7° | 123.3° |
| C50 | C51 | O18 | N22 | 178.9° | 179.6° |
| C51 | C50 | C52 | C53 | 52.5° | 176.9° |
| C51 | C50 | C52 | H81 | 68.4° | 63.2° |
| C51 | C50 | C52 | H82 | 173.4° | 56.9° |
| C50 | C51 | N22 | C56 | 174.6° | 35.3° |
| C50 | C51 | N22 | H92 | 5.4° | 144.8° |
| C51 | C50 | N18 | C49 | 63.8° | 123.9° |
| C52 | C50 | C51 | O18 | 78.2° | 108.4° |
| C50 | C52 | C53 | H81 | 120.9° | 120.0° |
| C50 | C52 | C53 | H82 | 120.9° | 120.0° |
| C50 | C52 | H81 | H82 | 117.2° | 120.1° |
| C50 | C52 | C53 | C54 | 177.9° | 180.0° |
| C50 | C52 | C53 | H83 | 57.8° | 60.0° |
| C50 | C52 | C53 | H84 | 62.0° | 60.0° |
| C52 | C50 | N18 | C49 | 171.0° | 116.6° |
| C52 | C50 | C51 | N22 | 102.9° | 71.2° |
| H80 | C50 | C51 | O18 | 162.4° | 129.2° |
| H80 | C50 | C52 | C53 | 172.2° | 53.5° |
| H80 | C50 | C52 | H81 | 51.3° | 173.5° |
| H80 | C50 | C52 | H82 | 67.0° | 66.5° |
| H80 | C50 | N18 | C49 | 53.0° | 3.0° |
| H80 | C50 | C51 | N22 | 16.5° | 51.2° |
| O18 | C51 | N22 | C56 | 4.3° | 145.2° |
| O18 | C51 | N22 | H92 | 175.7° | 34.8° |
| C53 | C52 | H81 | H82 | 117.1° | 119.9° |
| C52 | C53 | C54 | H83 | 120.1° | 120.0° |
| C52 | C53 | C54 | H84 | 120.1° | 120.0° |
| C52 | C53 | H83 | H84 | 119.7° | 119.9° |
| C52 | C53 | C54 | N19 | 60.6° | 180.0° |
| C52 | C53 | C54 | H85 | 59.9° | 60.0° |
| C52 | C53 | C54 | H86 | 178.8° | 60.0° |
| H81 | C52 | C53 | C54 | 61.2° | 60.0° |
| H81 | C52 | C53 | H83 | 178.8° | 180.0° |
| H81 | C52 | C53 | H84 | 58.9° | 60.1° |
| H82 | C52 | C53 | C54 | 57.0° | 59.9° |
| H82 | C52 | C53 | H83 | 63.1° | 60.1° |
| H82 | C52 | C53 | H84 | 177.1° | 180.0° |
| C54 | C53 | H83 | H84 | 119.8° | 120.1° |
| C53 | C54 | N19 | H85 | 120.6° | 120.0° |
| C53 | C54 | N19 | H86 | 120.6° | 120.0° |
| C53 | C54 | H85 | H86 | 118.2° | 120.0° |
| C53 | C54 | N19 | C55 | 164.9° | 180.0° |
| C53 | C54 | N19 | H87 | 15.1° | 0.0° |
| H83 | C53 | C54 | N19 | 179.3° | 60.0° |
| H83 | C53 | C54 | H85 | 60.1° | 180.0° |
| H83 | C53 | C54 | H86 | 58.7° | 60.0° |
| H84 | C53 | C54 | N19 | 59.4° | 60.0° |
| H84 | C53 | C54 | H85 | 180.0° | 60.0° |
| H84 | C53 | C54 | H86 | 61.1° | 180.0° |
| N19 | C54 | H85 | H86 | 118.2° | 120.0° |
| C54 | N19 | C55 | H87 | 180.0° | 180.0° |
| C54 | N19 | C55 | N20 | 4.5° | 0.0° |
| C54 | N19 | C55 | N21 | 179.7° | 180.0° |
| H85 | C54 | N19 | C55 | 74.5° | 60.0° |
| H85 | C54 | N19 | H87 | 105.4° | 120.0° |
| H86 | C54 | N19 | C55 | 44.4° | 60.0° |
| H86 | C54 | N19 | H87 | 135.7° | 120.0° |
| N19 | C55 | N20 | N21 | 175.8° | 180.0° |
| N19 | C55 | N20 | H88 | 175.9° | 0.0° |
| N19 | C55 | N20 | H89 | 4.2° | 180.0° |
| N19 | C55 | N21 | H90 | 175.8° | 0.0° |
| N19 | C55 | N21 | H91 | 4.2° | 180.0° |
| H87 | N19 | C55 | N20 | 175.5° | 180.0° |
| H87 | N19 | C55 | N21 | 0.3° | 0.0° |
| C55 | N20 | H88 | H89 | 179.9° | 180.0° |
| N20 | C55 | N21 | H90 | 0.0° | 180.0° |
| N20 | C55 | N21 | H91 | 180.0° | 0.0° |
| N21 | C55 | N20 | H88 | 0.0° | 180.0° |
| N21 | C55 | N20 | H89 | 180.0° | 0.0° |
| C55 | N21 | H90 | H91 | 180.0° | 180.0° |
| C56 | N22 | H92 | C51 | 180.0° | 180.0° |
| N22 | C56 | C57 | C58 | 121.7° | 124.5° |
| N22 | C56 | C57 | H93 | 119.8° | 117.5° |
| N22 | C56 | C58 | H93 | 117.5° | 120.6° |
| N22 | C56 | C57 | O19 | 158.7° | 59.9° |
| N22 | C56 | C58 | O20 | 61.8° | 61.9° |
| N22 | C56 | C58 | H94 | 58.1° | 58.1° |
| N22 | C56 | C58 | H95 | 178.3° | 178.0° |
| N22 | C56 | C57 | N23 | 22.5° | 118.0° |
| H92 | N22 | C56 | C57 | 79.3° | 44.7° |
| H92 | N22 | C56 | C58 | 45.1° | 167.8° |
| H92 | N22 | C56 | H93 | 161.7° | 71.8° |
| C57 | C56 | C58 | H93 | 118.5° | 117.5° |
| C56 | C57 | O19 | N23 | 178.7° | 178.0° |
| C57 | C56 | C58 | O20 | 62.2° | 60.0° |
| C57 | C56 | C58 | H94 | 177.9° | 180.0° |
| C57 | C56 | C58 | H95 | 57.7° | 60.1° |
| C56 | C57 | N23 | C59 | 168.4° | 168.2° |
| C56 | C57 | N23 | H97 | 11.7° | 14.0° |
| C57 | C56 | N22 | C51 | 100.7° | 135.2° |
| C58 | C56 | C57 | O19 | 37.0° | 175.6° |
| C56 | C58 | O20 | H94 | 119.9° | 120.0° |
| C56 | C58 | O20 | H95 | 119.9° | 120.1° |
| C56 | C58 | H94 | H95 | 120.4° | 120.0° |
| C56 | C58 | O20 | H96 | 180.0° | 180.0° |
| C58 | C56 | N22 | C51 | 134.9° | 12.2° |
| C58 | C56 | C57 | N23 | 144.3° | 6.5° |
| H93 | C56 | C57 | O19 | 81.5° | 57.6° |
| H93 | C56 | C58 | O20 | 179.3° | 177.4° |
| H93 | C56 | C58 | H94 | 59.4° | 62.6° |
| H93 | C56 | C58 | H95 | 60.9° | 57.4° |
| H93 | C56 | N22 | C51 | 18.3° | 108.2° |
| H93 | C56 | C57 | N23 | 97.2° | 124.5° |
| O19 | C57 | N23 | C59 | 10.4° | 14.0° |
| O19 | C57 | N23 | H97 | 169.6° | 163.9° |
| O20 | C58 | H94 | H95 | 120.4° | 120.0° |
| H94 | C58 | O20 | H96 | 60.1° | 60.0° |
| H95 | C58 | O20 | H96 | 60.1° | 60.0° |
| C59 | N23 | H97 | C57 | 180.0° | 178.0° |
| N23 | C59 | C60 | C61 | 127.4° | 124.0° |
| N23 | C59 | C60 | H98 | 117.7° | 117.7° |
| N23 | C59 | C61 | H98 | 116.9° | 118.4° |
| N23 | C59 | C60 | O21 | 32.3° | 82.0° |
| N23 | C59 | C61 | O22 | 78.9° | 62.8° |
| N23 | C59 | C61 | H99 | 160.7° | 57.2° |
| N23 | C59 | C61 | H100 | 41.5° | 177.2° |
| N23 | C59 | C60 | N24 | 149.2° | 98.7° |
| H97 | N23 | C59 | C60 | 99.2° | 97.9° |
| H97 | N23 | C59 | C61 | 27.3° | 138.6° |
| H97 | N23 | C59 | H98 | 143.7° | 20.0° |
| C60 | C59 | C61 | H98 | 115.0° | 118.2° |
| C59 | C60 | O21 | N24 | 178.3° | 179.3° |
| C60 | C59 | C61 | O22 | 49.2° | 173.8° |
| C60 | C59 | C61 | H99 | 71.2° | 66.2° |
| C60 | C59 | C61 | H100 | 169.7° | 53.8° |
| C59 | C60 | N24 | C62 | 173.4° | 176.7° |
| C59 | C60 | N24 | H102 | 6.6° | 2.6° |
| C60 | C59 | N23 | C57 | 80.8° | 80.0° |
| C61 | C59 | C60 | O21 | 95.1° | 42.0° |
| C59 | C61 | O22 | H99 | 120.4° | 120.0° |
| C59 | C61 | O22 | H100 | 120.4° | 120.0° |
| C59 | C61 | H99 | H100 | 118.7° | 120.0° |
| C59 | C61 | O22 | H101 | 157.3° | 180.0° |
| C61 | C59 | N23 | C57 | 152.7° | 43.4° |
| C61 | C59 | C60 | N24 | 83.4° | 137.3° |
| H98 | C59 | C60 | O21 | 150.0° | 160.3° |
| H98 | C59 | C61 | O22 | 164.2° | 55.6° |
| H98 | C59 | C61 | H99 | 43.8° | 175.6° |
| H98 | C59 | C61 | H100 | 75.4° | 64.4° |
| H98 | C59 | N23 | C57 | 36.4° | 162.1° |
| H98 | C59 | C60 | N24 | 31.5° | 19.0° |
| O21 | C60 | N24 | C62 | 5.0° | 2.6° |
| O21 | C60 | N24 | H102 | 175.0° | 178.1° |
| O22 | C61 | H99 | H100 | 118.8° | 120.0° |
| H99 | C61 | O22 | H101 | 36.9° | 60.0° |
| H100 | C61 | O22 | H101 | 82.3° | 60.0° |
| C62 | N24 | H102 | C60 | 180.0° | 179.3° |
| N24 | C62 | C63 | C64 | 120.6° | 120.9° |
| N24 | C62 | C63 | H103 | 120.1° | 119.8° |
| N24 | C62 | C64 | H103 | 119.7° | 119.7° |
| N24 | C62 | C63 | O23 | 120.3° | 106.6° |
| N24 | C62 | C64 | H104 | 180.0° | 60.0° |
| N24 | C62 | C64 | H105 | 60.0° | 180.0° |
| N24 | C62 | C64 | H106 | 60.0° | 60.0° |
| N24 | C62 | C63 | N25 | 57.5° | 72.9° |
| H102 | N24 | C62 | C63 | 105.3° | 27.6° |
| H102 | N24 | C62 | C64 | 16.1° | 93.2° |
| H102 | N24 | C62 | H103 | 135.2° | 147.2° |
| C63 | C62 | C64 | H103 | 119.3° | 119.2° |
| C62 | C63 | O23 | N25 | 177.8° | 179.6° |
| C63 | C62 | C64 | H104 | 59.1° | 61.1° |
| C63 | C62 | C64 | H105 | 179.1° | 58.9° |
| C63 | C62 | C64 | H106 | 60.9° | 178.9° |
| C62 | C63 | N25 | C65 | 178.7° | 178.7° |
| C62 | C63 | N25 | H107 | 1.3° | 2.1° |
| C63 | C62 | N24 | C60 | 74.7° | 151.6° |
| C64 | C62 | C63 | O23 | 0.2° | 132.4° |
| C62 | C64 | H104 | H105 | 120.0° | 120.0° |
| C62 | C64 | H104 | H106 | 120.0° | 120.0° |
| C62 | C64 | H105 | H106 | 120.0° | 120.0° |
| C64 | C62 | N24 | C60 | 163.9° | 87.5° |
| C64 | C62 | C63 | N25 | 178.1° | 48.0° |
| H103 | C62 | C63 | O23 | 119.5° | 13.1° |
| H103 | C62 | C64 | H104 | 60.3° | 179.7° |
| H103 | C62 | C64 | H105 | 59.7° | 60.3° |
| H103 | C62 | C64 | H106 | 179.7° | 59.7° |
| H103 | C62 | N24 | C60 | 44.8° | 32.1° |
| H103 | C62 | C63 | N25 | 62.6° | 167.3° |
| O23 | C63 | N25 | C65 | 0.9° | 1.8° |
| O23 | C63 | N25 | H107 | 179.1° | 177.5° |
| H104 | C64 | H105 | H106 | 120.0° | 120.0° |
| C65 | N25 | H107 | C63 | 180.0° | 179.3° |
| N25 | C65 | C66 | C67 | 123.9° | 119.7° |
| N25 | C65 | C66 | H108 | 117.9° | 120.2° |
| N25 | C65 | C67 | H108 | 119.4° | 120.2° |
| N25 | C65 | C66 | O24 | 56.6° | 19.9° |
| N25 | C65 | C67 | S3 | 175.3° | 94.0° |
| N25 | C65 | C67 | H109 | 63.9° | 146.5° |
| N25 | C65 | C67 | H110 | 54.6° | 26.5° |
| N25 | C65 | C66 | N26 | 122.9° | 160.0° |
| H107 | N25 | C65 | C66 | 59.1° | 59.5° |
| H107 | N25 | C65 | C67 | 64.5° | 60.3° |
| H107 | N25 | C65 | H108 | 176.6° | 179.7° |
| C66 | C65 | C67 | H108 | 118.3° | 120.2° |
| C65 | C66 | O24 | N26 | 179.5° | 180.0° |
| C66 | C65 | C67 | S3 | 53.0° | 25.7° |
| C66 | C65 | C67 | H109 | 173.7° | 93.8° |
| C66 | C65 | C67 | H110 | 67.8° | 146.2° |
| C65 | C66 | N26 | C68 | 174.9° | 180.0° |
| C65 | C66 | N26 | H111 | 5.1° | 0.0° |
| C66 | C65 | N25 | C63 | 120.9° | 119.7° |
| C67 | C65 | C66 | O24 | 67.3° | 99.8° |
| C65 | C67 | S3 | H109 | 120.7° | 119.5° |
| C65 | C67 | S3 | H110 | 120.8° | 120.5° |
| C65 | C67 | H109 | H110 | 117.6° | 120.1° |
| C67 | C65 | N25 | C63 | 115.5° | 120.4° |
| C67 | C65 | C66 | N26 | 113.2° | 80.2° |
| C65 | C67 | S3 | C78 | 72.4° | 148.5° |
| H108 | C65 | C66 | O24 | 174.5° | 140.2° |
| H108 | C65 | C67 | S3 | 65.3° | 145.9° |
| H108 | C65 | C67 | H109 | 55.5° | 26.3° |
| H108 | C65 | C67 | H110 | 174.0° | 93.7° |
| H108 | C65 | N25 | C63 | 3.4° | 0.4° |
| H108 | C65 | C66 | N26 | 5.0° | 39.8° |
| O24 | C66 | N26 | C68 | 4.6° | 0.0° |
| O24 | C66 | N26 | H111 | 175.4° | 179.9° |
| S3 | C67 | H109 | H110 | 117.6° | 120.1° |
| C67 | S3 | C78 | C74 | 57.6° | 172.8° |
| C67 | S3 | C78 | H123 | 64.0° | 67.4° |
| C67 | S3 | C78 | H124 | 179.1° | 52.7° |
| H109 | C67 | S3 | C78 | 48.4° | 92.0° |
| H110 | C67 | S3 | C78 | 166.9° | 28.0° |
| C68 | N26 | H111 | C66 | 180.0° | 179.9° |
| N26 | C68 | C69 | H112 | 119.9° | 120.0° |
| N26 | C68 | C69 | H113 | 119.9° | 120.0° |
| N26 | C68 | H112 | H113 | 120.3° | 120.1° |
| N26 | C68 | C69 | O25 | 177.0° | 0.0° |
| N26 | C68 | C69 | N27 | 1.8° | 180.0° |
| H111 | N26 | C68 | C69 | 32.1° | 0.0° |
| H111 | N26 | C68 | H112 | 87.8° | 120.0° |
| H111 | N26 | C68 | H113 | 152.0° | 120.0° |
| C69 | C68 | H112 | H113 | 120.3° | 120.0° |
| C68 | C69 | O25 | N27 | 178.7° | 180.0° |
| C68 | C69 | N27 | H114 | 178.8° | 0.0° |
| C68 | C69 | N27 | H115 | 1.2° | 180.0° |
| C69 | C68 | N26 | C66 | 147.9° | 180.0° |
| H112 | C68 | C69 | O25 | 57.1° | 120.0° |
| H112 | C68 | N26 | C66 | 92.2° | 60.1° |
| H112 | C68 | C69 | N27 | 121.7° | 60.0° |
| H113 | C68 | C69 | O25 | 63.1° | 120.0° |
| H113 | C68 | N26 | C66 | 28.0° | 60.0° |
| H113 | C68 | C69 | N27 | 118.1° | 60.0° |
| O25 | C69 | N27 | H114 | 0.0° | 180.0° |
| O25 | C69 | N27 | H115 | 180.0° | 0.0° |
| H114 | N27 | H115 | C69 | 180.0° | 180.0° |
| C71 | C70 | C75 | C76 | 175.3° | 179.6° |
| C70 | C71 | C72 | H116 | 180.0° | 179.9° |
| C70 | C71 | C72 | C73 | 4.1° | 0.0° |
| C70 | C71 | C72 | C77 | 179.2° | 180.0° |
| C71 | C70 | C75 | C74 | 3.5° | 0.4° |
| C71 | C70 | C75 | H118 | 176.5° | 179.8° |
| C71 | C70 | C76 | H119 | 128.4° | 68.5° |
| C71 | C70 | C76 | H120 | 9.7° | 172.2° |
| C71 | C70 | C76 | S2 | 111.0° | 51.9° |
| C75 | C70 | C71 | C72 | 4.9° | 0.3° |
| C70 | C75 | C74 | C73 | 1.3° | 0.2° |
| C70 | C75 | C74 | H118 | 180.0° | 179.8° |
| C70 | C75 | C74 | C78 | 179.4° | 179.7° |
| C75 | C70 | C71 | H116 | 175.1° | 179.7° |
| C75 | C70 | C76 | H119 | 56.5° | 111.1° |
| C75 | C70 | C76 | H120 | 175.2° | 8.2° |
| C75 | C70 | C76 | S2 | 64.2° | 128.5° |
| C76 | C70 | C71 | C72 | 180.0° | 179.3° |
| C76 | C70 | C75 | C74 | 178.8° | 179.2° |
| C76 | C70 | C71 | H116 | 0.0° | 0.8° |
| C76 | C70 | C75 | H118 | 1.2° | 0.6° |
| C70 | C76 | H119 | H120 | 118.0° | 119.5° |
| C70 | C76 | H119 | S2 | 124.0° | 121.0° |
| C70 | C76 | H120 | S2 | 124.0° | 121.0° |
| C71 | C72 | C73 | C77 | 176.8° | 180.0° |
| C71 | C72 | C73 | C74 | 1.9° | 0.2° |
| C71 | C72 | C73 | H117 | 178.1° | 179.5° |
| C71 | C72 | C77 | H121 | 54.9° | 2.3° |
| C71 | C72 | C77 | H122 | 177.2° | 122.2° |
| C71 | C72 | C77 | S1 | 64.0° | 117.9° |
| C72 | C73 | C74 | H117 | 180.0° | 179.7° |
| C72 | C73 | C74 | C75 | 0.5° | 0.1° |
| C72 | C73 | C74 | C78 | 179.9° | 180.0° |
| C73 | C72 | C71 | H116 | 175.9° | 179.9° |
| C73 | C72 | C77 | H121 | 128.4° | 177.7° |
| C73 | C72 | C77 | H122 | 6.1° | 57.7° |
| C73 | C72 | C77 | S1 | 112.7° | 62.2° |
| C77 | C72 | C73 | C74 | 178.7° | 179.8° |
| C77 | C72 | C71 | H116 | 0.8° | 0.0° |
| C77 | C72 | C73 | H117 | 1.3° | 0.5° |
| C72 | C77 | H121 | H122 | 123.3° | 120.0° |
| C72 | C77 | H121 | S1 | 113.5° | 120.0° |
| C72 | C77 | H122 | S1 | 113.5° | 119.9° |
| C73 | C74 | C75 | C78 | 179.3° | 179.9° |
| C73 | C74 | C75 | H118 | 178.7° | 180.0° |
| C73 | C74 | C78 | H123 | 10.7° | 33.3° |
| C73 | C74 | C78 | H124 | 127.7° | 153.5° |
| C73 | C74 | C78 | S3 | 110.8° | 86.6° |
| C75 | C74 | C73 | H117 | 179.5° | 179.6° |
| C75 | C74 | C78 | H123 | 169.9° | 146.8° |
| C75 | C74 | C78 | H124 | 53.0° | 26.6° |
| C75 | C74 | C78 | S3 | 68.6° | 93.4° |
| C78 | C74 | C73 | H117 | 0.1° | 0.3° |
| C78 | C74 | C75 | H118 | 0.7° | 0.1° |
| C74 | C78 | H123 | H124 | 115.2° | 120.3° |
| C74 | C78 | H123 | S3 | 129.7° | 119.6° |
| C74 | C78 | H124 | S3 | 129.7° | 119.7° |
| H119 | C76 | H120 | S2 | 118.0° | 119.5° |
| H121 | C77 | H122 | S1 | 123.3° | 120.0° |
| H123 | C78 | H124 | S3 | 115.1° | 120.1° |
