| Molecule Type | amino acid |
| Residue Name (RNME) | GYK1 |
| Formula | C72H24 |
| IUPAC InChI Key | YQMDRBKNBCAVDM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C72H24/c1-2-26-28-5-6-33-37-15-17-44-47-24-23-45-42-13-11-34-30-4-3-27-25(1)49-50(26)54-31-9-10-36-38-16-18-41-43-21-22-48-46-20-19-40-39-14-12-35-32-8-7-29(31)52(49)55(32)51(27)56(30)59(35)61(39)62(34)65(42)66(40)69(46)70(45)72(47)71(48)68(43)67(44)64(37)63(41)60(38)58(33)53(28)57(36)54/h1-24H |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [CH-]1=[CH-][C-]2=[C-]3[CH-]=[CH-][C-]4=[C-]5[CH-]=[CH-][C-]6=[C-]7[CH-]=[CH-][C-]8=[C-]9[CH-]=[CH-][C-]%10=[C-]%11[CH-]=[CH-][C-]%12=[C-]1[C-]1=[C-]2[C-]2=[C-]%13[C-]3=[C-]4[C-]3=[C-]4[C-]5=[C-]6[C-]5=[C-]6[C-]7=[C-]8[C-]7=[C-]8[C-]9=[C-]%10[C-]9=[C-]%10[C-]%11=[C-]%12[C-]%11=[C-]1[C-]1=[C-]2[CH-]=[CH-][C-]%13=[C-]3[CH-]=[CH-][C-]4=[C-]5[CH-]=[CH-][C-]6=[C-]7[CH-]=[CH-][C-]8=[C-]9[CH-]=[CH-][C-]%10=[C-]%11[CH-]=[CH-]1 |
| Number of atoms | 96 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 719227 |
| 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 | 0:14:10 (hh:mm:ss) |
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