| Molecule Type | heteromolecule |
| Residue Name (RNME) | D1EH |
| Formula | C77H120N17O16 |
| IUPAC InChI Key | YMXTWPSXSUJSEM-BTKVXQFUSA-N |
| IUPAC InChI | InChI=1S/C77H123N17O16/c1-8-9-10-11-12-13-14-15-22-33-63(96)84-57(37-50-27-18-16-19-28-50)68(100)88-58(38-51-29-20-17-21-30-51)69(101)87-56(36-47(2)3)72(104)93-65(48(4)5)75(107)85-54(31-23-25-34-78)67(99)89-59(39-52-42-80-45-82-52)71(103)92-62(44-95)74(106)90-61(41-64(97)98)73(105)94-66(49(6)7)76(108)91-60(40-53-43-81-46-83-53)70(102)86-55(77(109)110)32-24-26-35-79/h16-21,27-30,45-49,54-62,65-66,80-81,95H,8-15,22-26,31-44H2,1-7,78-79H3,(H,84,96)(H,85,107)(H,86,102)(H,87,101)(H,88,100)(H,89,99)(H,90,106)(H,91,108)(H,92,103)(H,93,104)(H,94,105)(H,97,98)(H,109,110)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3])CC1=[N]=CNC1)C(C)C)CC(=O)O)CO)CC1=[N]=CNC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC)Cc1ccccc1)CC(C)C |
| Number of atoms | 230 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 701713 |
| 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 | 3:56:06 (hh:mm:ss) |
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