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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | RY3K |
| Formula | C274H286N106O200P28Ho |
| IUPAC InChI Key | CALXQWIQZUUQIZ-RIBIJIALSA-M |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [Ho]O[C@@H]1[C@H](O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O[Ho])N2C=CC(=[N]=[C]2=O)N)O)O[Ho])N2C=CC(=[N]=[C]2=O)N)O)O[Ho])N2C=CC(=[N]=[C]2=O)N)O)O[Ho])N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O[Ho])N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O[Ho])N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O[Ho])N2C=CC(=[N]=[C]2=O)N)O)O[Ho])N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O[Ho])N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O[Ho])n2ccc(=O)[nH]c2=O)O)O[Ho])N2C=[N]=C3C2=[N]=C(N)NC3=O)O)O[Ho])N2C=[N]=C3C2=[N]=C(N)NC3=O)O)[C@@H]2O[C@H]1N1C=[N]=C3C1=[N]=[CH]=[N]=C3[NH2][Ho]O[C@@H]1[C@H](O[P@](=O)(O)OC[C@H]3O[C@H]([C@H]4[C@@H]3O[P@](=O)(OC[C@@H]3[C@@H](O[P@@](=O)(OC[C@@H]5[C@@H](O[P@@](=O)(OC2)O)[C@@H](O[Ho])[C@@H](O5)N2C=CC(=[N]=[C]2=O)N)O)[C@@H](O[Ho])[C@@H](O3)N2C=CC(=[N]=[C]2=O)N)O[Ho]O4)N2C=CC(=[N]=[C]2=O)N)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO[P@@](=O)(O[C@@H]1[C@@H](CO[P@@](=O)(O[C@@H]2[C@@H](CO[P@@](=O)(O[C@@H]3[C@@H](CO[P@@](=O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O[C@@H]6[C@@H](CO[P@@](=O)(O[C@@H]7[C@@H](CO[P@@](=O)(O[C@@H]8[C@@H](CO[P@@](=O)(O[C@@H]9[C@@H](CO[P@@](=O)(O[C@@H]%10[C@@H](CO[P@@](=O)(O[C@@H]%11[C@@H](CO[P@@](=O)(O[C@@H]%12[C@@H](CO)O[C@H]([C@@H]%12O[Ho])N%12C=[N]=C%13C%12=[N]=C(N)NC%13=O)O)O[C@H]([C@@H]%11O[Ho])N%11C=[N]=C%12C%11=[N]=C(N)NC%12=O)O)O[C@H]([C@@H]%10O[Ho])N%10C=[N]=C%11C%10=[N]=C(N)NC%11=O)O)O[C@H]([C@@H]9O[Ho])n9ccc(=O)[nH]c9=O)O)O[C@H]([C@@H]8O[Ho])n8ccc(=O)[nH]c8=O)O)O[C@H]([C@@H]7O[Ho])n7ccc(=O)[nH]c7=O)O)O[C@H]([C@@H]6O[Ho])N6C=[N]=C7C6=[N]=[CH]=[N]=C7N)O)O[C@H]([C@@H]5O[Ho])n5ccc(=O)[nH]c5=O)O)O[C@H]([C@@H]4O[Ho])N4C=[N]=C5C4=[N]=[CH]=[N]=C5N)O)O[C@H]([C@@H]3O[Ho])N3C=CC(=[N]=[C]3=O)N)O)O[C@H]([C@@H]2O[Ho])N2C=CC(=[N]=[C]2=O)N)O)O[C@H]([C@@H]1O[Ho])n1ccc(=O)[nH]c1=O)O |
| Number of atoms | 922 |
| Net Charge | -28 |
| Forcefield | multiple |
| Molecule ID | 1654290 |
| Visibility | Public |
| Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
