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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) | 3NF1 |
Formula | C406H368N56O86 |
IUPAC InChI Key | NKOGGNBYPCWLMV-HLAURNBNSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O/N=C(/c1c2oc3cc4c(cc3oc2c(c2c1oc1cc3C(C)(C)C[C@@]5(c3cc1o2)CC(c1c5cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc(O)c(c1)O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)/C(=N/O)/N)C(C[C@]14CC(c2c1cc1oc3c(oc1c2)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2oc3c(oc2c1)c(/C(=N/O)/N)c1c(c3/C(=N/O)/N)oc2c(o1)cc1c(c2)C(C)(C)C[C@@]21CC(c1c2cc2Oc3c(/C(=N/O)/N)c(O)c(c(c3Oc2c1)/C(=N/O)/N)O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)\N |
Number of atoms | 916 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369645 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.