| Molecule Type | amino acid |
| Residue Name (RNME) | XBNT |
| Formula | C17H31N5O6 |
| IUPAC InChI Key | OXOFIFIOBUAMOQ-GVXVVHGQSA-N |
| IUPAC InChI | InChI=1S/C17H31N5O6/c1-10(15(26)18-4)21-17(28)13(7-5-6-8-19-9-14(24)25)22-16(27)11(2)20-12(3)23/h10-11,13,19H,5-9H2,1-4H3,(H,18,26)(H,20,23)(H,21,28)(H,22,27)(H,24,25)/t10-,11-,13-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C)CCCCNCC(=O)O |
| Number of atoms | 59 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721751 |
| 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 | 0:10:07 (hh:mm:ss) |
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