| Molecule Type | heteromolecule |
| Residue Name (RNME) | A27Y |
| Formula | C60H28O28 |
| IUPAC InChI Key | SMYPYSFSGDXULZ-ATEPNEOQSA-N |
| IUPAC InChI | InChI=1S/C60H42O28/c61-33-5-4-1-2-9-15-21-38(66)23-18-19-24(38)54(82)59(87)31-32-42(70)10-12-7-8-13-14(10)45(73,60(32,54)88)48(19,76)44(13,72)56(84)29-30-34(62,6(5)11-3(1)40(15,68)51(23,79)46(11,74)57(30,85)50(18,56)78)25(33)26(36(8,29)64)35(7,63)28-27(33)55(83)43(4,71)39(2,67)16-17-22(37(31,65)20(16)41(9,69)53(21,59)81)52(42,80)47(12,75)58(28,86)49(17,55)77/h1-6,9,11,15-16,20-21,25-26,61-88H/t1-,2+,3+,4-,5-,6-,9+,11+,15-,16-,20-,21+,25-,26+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44-,45+,46+,47+,48-,49+,50+,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@]12[C@@H]3[C@@H]4C5=C2[C@@]2([C@@]6(C7=C1[C@@]1([C@@]8([C@@]3(O)[C@@H]3[C@@H]9[C@@]4(O)[C@@]4([C@@]%10([C@@]5(O)[C@@]5([C@@]2(O)c2c6c6[C@@]%11([C@]7([C@@]1(O)C1=C7[C@]%11(O)[C@]%11(c6c6c2[C@]2(C5=C%10[C@]5([C@H]%10[C@@H]4[C@@H]9[C@H]4[C@]9([C@@H]3[C@@H]8[C@]1(O)C1=C7[C@]3([C@]%11(O)C7=C8[C@]([C@@H]%10[C@@H]4[C@]([C@@]91O)(O)[C@@]38O)([C@H]5[C@H]2[C@]67O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Number of atoms | 116 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 30890 |
| 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 | 0:22:58 (hh:mm:ss) |
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