| Molecule Type | heteromolecule |
| Residue Name (RNME) | PS79 |
| Formula | C60H18O18 |
| IUPAC InChI Key | ZXKFHNJYMUBZKW-ULITVMKASA-N |
| IUPAC InChI | InChI=1S/C60H40O18/c61-43-25-12-11-1-2-6-7-3(1)15-24-13(11)26(25)44(62)28-17-5-4-8-10-9(5)19-34-30(17)46(44,64)48(24,66)50(68)32(15)36-21(7)40-39-20(6)35-31-14(2)23(12)47(65)45(43,63)29(16(4)27(28)43)33-18(8)37-41-22(10)42-38(19)56(74,52(34,50)70)54(36,72)58(40,76)60(42,78)59(41,77)57(39,75)53(35,71)55(37,73)51(33,69)49(31,47)67/h1-3,6-7,11-15,20-21,23-26,31-32,35-36,39-40,61-78H/t1-,2+,3-,6+,7-,11+,12+,13-,14-,15+,20-,21+,23+,24-,25-,26+,31+,32-,35-,36+,39+,40-,43+,44-,45-,46+,47+,48-,49+,50-,51-,52+,53+,54-,55-,56+,57+,58-,59-,60+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@]12[C@H]3[C@H]4[C@H]5[C@]2(O)[C@]2([C@H]6[C@H]7[C@@H]1[C@H]1[C@]8([C@@H]3[C@H]3[C@H]9[C@@H]4[C@H]4[C@H]%10[C@@H]5[C@]5([C@]2(O)[C@H]2[C@@H]6[C@H]6[C@H]%11[C@@H]7[C@@H]1[C@H]1[C@]7([C@@]8([C@@H]3[C@H]3[C@H]8[C@@H]9[C@@H]4[C@H]4[C@H]9[C@@H]%10[C@]5(O)[C@]5([C@@H]2[C@H]2[C@@H]6[C@H]6[C@@H]%11[C@@H]1[C@H]1[C@@]7([C@]3(O)[C@]3([C@@H]8[C@@H]4[C@]4([C@@]9([C@@]5([C@@H]2[C@H]2[C@@H]6[C@@H]1[C@@]3([C@@]42O)O)O)O)O)O)O)O)O)O)O)O)O |
| Number of atoms | 96 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 250719 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:03:46 (hh:mm:ss) |
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