| Molecule Type | heteromolecule |
| Residue Name (RNME) | 90ZU |
| Formula | C58H78N10O18S |
| IUPAC InChI Key | NPBMVHQIIKTGMR-FKAYFWIZSA-N |
| IUPAC InChI | InChI=1S/C58H78N10O18S/c1-27(2)45(55(81)63-37(19-23-43(71)72)53(79)67-47(29(5)6)57(83)84)65-49(75)31(9)61-41(69)25-59-51(77)35-15-11-33(12-16-35)39-21-22-40(87-39)34-13-17-36(18-14-34)52(78)60-26-42(70)62-32(10)50(76)66-46(28(3)4)56(82)64-38(20-24-44(73)74)54(80)68-48(30(7)8)58(85)86/h11-18,21-22,27-32,37-38,45-48H,19-20,23-26H2,1-10H3,(H,59,77)(H,60,78)(H,61,69)(H,62,70)(H,63,81)(H,64,82)(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,71,72)(H,73,74)(H,83,84)(H,85,86)/t31-,32-,37+,38+,45+,46+,47+,48+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)C(C)C)NC(=O)CNC(=O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)C(C)C)C |
| Number of atoms | 165 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 364807 |
| 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 | 1:14:08 (hh:mm:ss) |
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