GENERAL INFO
| Title: | ASO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217103 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Alvarado-Huayhuaz, Jesus |
| Formula: | C46H88NO8P |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C24 | 1.541973 |
| C1 | C2 | 1.524870 |
| C1 | O36 | 1.429582 |
| C1 | H57 | 1.097876 |
| C2 | O3 | 1.421804 |
| C2 | H59 | 1.093570 |
| C2 | H58 | 1.089089 |
| O3 | C4 | 1.336823 |
| C4 | C6 | 1.514207 |
| C4 | O5 | 1.203965 |
| C6 | C7 | 1.525792 |
| C6 | H60 | 1.093518 |
| C6 | H61 | 1.092866 |
| C7 | C8 | 1.527828 |
| C7 | H63 | 1.093108 |
| C7 | H62 | 1.089785 |
| C8 | C9 | 1.530107 |
| C8 | H64 | 1.092964 |
| C8 | H65 | 1.089041 |
| C9 | C10 | 1.530266 |
| C9 | H66 | 1.093217 |
| C9 | H67 | 1.092688 |
| C10 | C11 | 1.527491 |
| C10 | H69 | 1.093708 |
| C10 | H68 | 1.090102 |
| C11 | C12 | 1.529065 |
| C11 | H70 | 1.093188 |
| C11 | H71 | 1.090273 |
| C12 | C13 | 1.533143 |
| C12 | H72 | 1.093595 |
| C12 | H73 | 1.092245 |
| C13 | C14 | 1.493886 |
| C13 | H74 | 1.093980 |
| C13 | H75 | 1.089412 |
| C14 | C15 | 1.325885 |
| C14 | H76 | 1.084699 |
| C15 | C16 | 1.505390 |
| C15 | H77 | 1.084636 |
| C16 | C17 | 1.503960 |
| C16 | H79 | 1.091464 |
| C16 | H78 | 1.088939 |
| C17 | C18 | 1.325555 |
| C17 | H80 | 1.082632 |
| C18 | C19 | 1.496419 |
| C18 | H81 | 1.083970 |
| C19 | C20 | 1.532295 |
| C19 | H83 | 1.095010 |
| C19 | H82 | 1.089590 |
| C20 | C21 | 1.526057 |
| C20 | H84 | 1.092622 |
| C20 | H85 | 1.092222 |
| C21 | C22 | 1.526664 |
| C21 | H87 | 1.093122 |
| C21 | H86 | 1.092763 |
| C22 | C23 | 1.523605 |
| C22 | H88 | 1.092475 |
| C22 | H89 | 1.092278 |
| C23 | H90 | 1.087981 |
| C23 | H92 | 1.087877 |
| C23 | H91 | 1.087250 |
| C24 | O25 | 1.398703 |
| C24 | H93 | 1.094708 |
| C24 | H94 | 1.093912 |
| O25 | P26 | 1.635718 |
| P26 | O29 | 1.707847 |
| P26 | O27 | 1.489148 |
| P26 | O28 | 1.471413 |
| O29 | C30 | 1.388231 |
| C30 | C31 | 1.531690 |
| C30 | H95 | 1.101148 |
| C30 | H96 | 1.099643 |
| C31 | N32 | 1.498134 |
| C31 | H97 | 1.094484 |
| C31 | H98 | 1.090128 |
| N32 | C35 | 1.474657 |
| N32 | C34 | 1.474363 |
| N32 | C33 | 1.470808 |
| C33 | H100 | 1.089857 |
| C33 | H101 | 1.089145 |
| C33 | H99 | 1.089063 |
| C34 | H104 | 1.091938 |
| C34 | H103 | 1.088773 |
| C34 | H102 | 1.088528 |
| C35 | H106 | 1.089006 |
| C35 | H107 | 1.088316 |
| C35 | H105 | 1.086642 |
| O36 | C37 | 1.338086 |
| C37 | C39 | 1.512935 |
| C37 | O38 | 1.204559 |
| C39 | C40 | 1.526884 |
| C39 | H108 | 1.094495 |
| C39 | H109 | 1.091228 |
| C40 | C41 | 1.524592 |
| C40 | H111 | 1.094239 |
| C40 | H110 | 1.088563 |
| C41 | C42 | 1.527503 |
| C41 | H112 | 1.092053 |
| C41 | H113 | 1.089442 |
| C42 | C43 | 1.525574 |
| C42 | H115 | 1.094246 |
| C42 | H114 | 1.093057 |
| C43 | C44 | 1.527518 |
| C43 | H116 | 1.091307 |
| C43 | H117 | 1.090590 |
| C44 | C45 | 1.527248 |
| C44 | H118 | 1.093779 |
| C44 | H119 | 1.092876 |
| C45 | C46 | 1.527564 |
| C45 | H121 | 1.092501 |
| C45 | H120 | 1.091066 |
| C46 | C47 | 1.526933 |
| C46 | H122 | 1.095323 |
| C46 | H123 | 1.092039 |
| C47 | C48 | 1.526979 |
| C47 | H125 | 1.093553 |
| C47 | H124 | 1.091323 |
| C48 | C49 | 1.526685 |
| C48 | H126 | 1.094050 |
| C48 | H127 | 1.092188 |
| C49 | C50 | 1.526709 |
| C49 | H129 | 1.093023 |
| C49 | H128 | 1.091906 |
| C50 | C51 | 1.526604 |
| C50 | H130 | 1.093159 |
| C50 | H131 | 1.092439 |
| C51 | C52 | 1.526661 |
| C51 | H133 | 1.092756 |
| C51 | H132 | 1.092297 |
| C52 | C53 | 1.526663 |
| C52 | H134 | 1.092900 |
| C52 | H135 | 1.092587 |
| C53 | C54 | 1.526599 |
| C53 | H137 | 1.092769 |
| C53 | H136 | 1.092551 |
| C54 | C55 | 1.526736 |
| C54 | H138 | 1.092833 |
| C54 | H139 | 1.092678 |
| C55 | C56 | 1.523708 |
| C55 | H141 | 1.092510 |
| C55 | H140 | 1.092396 |
| C56 | H144 | 1.087987 |
| C56 | H142 | 1.087918 |
| C56 | H143 | 1.087507 |
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