Molecule Type | nucleic acid |
Residue Name (RNME) | GI1W |
Formula | C13H16N2O6PS |
IUPAC InChI Key | BEKWDIOLXUFJSZ-DZVZLAIZSA-N |
IUPAC InChI | InChI=1S/C13H19N2O6PS/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)20-8)21-22(19)23/h6-8,10,18,22H,2-5H2,1H3,(H,19,23)(H,14,16,17)/t6-,7-,8-,10+,12+,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | S[P@H](=O)O[C@]12C[C@H]1C[C@]1(O)C[C@@H](O[C@H]21)N1C[C@H](C(=O)NC1=O)C |
Number of atoms | 39 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 358355 |
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 | 2 days, 1:50:09 (hh:mm:ss) |
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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.
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