| Molecule Type | heteromolecule |
| Residue Name (RNME) | JH05 |
| Formula | C104H136N8O32 |
| IUPAC InChI Key | ZGCAOIMRTNKXTF-TUUXTTTLSA-N |
| IUPAC InChI | InChI=1S/C104H136N8O32/c113-73-81(121)97-129-65(49-105-41-57-25-9-1-10-26-57)89(73)137-98-82(122)74(114)91(67(130-98)51-107-43-59-29-13-3-14-30-59)139-100-84(124)76(116)93(69(132-100)53-109-45-61-33-17-5-18-34-61)141-102-86(126)78(118)95(71(134-102)55-111-47-63-37-21-7-22-38-63)143-104-88(128)80(120)96(72(136-104)56-112-48-64-39-23-8-24-40-64)144-103-87(127)79(119)94(70(135-103)54-110-46-62-35-19-6-20-36-62)142-101-85(125)77(117)92(68(133-101)52-108-44-60-31-15-4-16-32-60)140-99-83(123)75(115)90(138-97)66(131-99)50-106-42-58-27-11-2-12-28-58/h1-40,65-128H,41-56H2/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1[C@@H]2O[C@H]3O[C@H](CNCc4ccccc4)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CNCc4ccccc4)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CNCc4ccccc4)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2CNCc1ccccc1)[C@H](O)[C@H]6O)CNCc1ccccc1)[C@H](O)[C@H]5O)CNCc1ccccc1)[C@H](O)[C@H]4O)CNCc1ccccc1)[C@@H]([C@H]3O)O)CNCc1ccccc1 |
| Number of atoms | 280 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 29791 |
| 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 | 4:47:59 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
