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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) | DEJB |
Formula | C116H136N46O70P11C112H130N45O69P11C2HCHOCH3HN |
IUPAC InChI Key | RSOFGTRIRWNYIO-OFIDLFCSSA-N |
IUPAC InChI | InChI=1S/C116H153N46O70P11.C112H148N45O69P11.C2H6.CH2O.CH4.H3N/c1-45-23-155(115(175)149-101(45)165)80-16-52(226-237(185,186)201-28-62-50(14-78(213-62)153-9-5-73(119)139-113(153)173)224-235(181,182)208-35-69-57(21-85(220-69)161-43-135-91-99(161)143-109(125)147-105(91)169)231-239(189,190)202-27-61-49(13-77(212-61)152-8-4-72(118)138-112(152)172)223-233(177,178)199-26-60-47(164)11-75(211-60)159-41-133-89-97(159)141-107(123)145-103(89)167)64(215-80)30-204-238(187,188)227-53-17-81(156-24-46(2)102(166)150-116(156)176)216-65(53)31-205-241(193,194)228-54-18-82(157-39-131-87-93(121)127-37-129-95(87)157)217-66(54)32-206-242(195,196)229-55-19-83(158-40-132-88-94(122)128-38-130-96(88)158)218-67(55)33-207-243(197,198)232-58-22-86(162-44-136-92-100(162)144-110(126)148-106(92)170)221-70(58)36-209-236(183,184)225-51-15-79(154-10-6-74(120)140-114(154)174)214-63(51)29-203-240(191,192)230-56-20-84(160-42-134-90-98(160)142-108(124)146-104(90)168)219-68(56)34-200-234(179,180)222-48-12-76(210-59(48)25-163)15 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CN([C@@H]1O[C@@H]([C@H](C1)O[P@@](=O)(OC[C@H]1O[C@@H]2C[C@@H]1O[P@](=O)(O)OC[C@H]1O[C@@H](N3C[C@H](O[C@H]4N2C=CC(=O)N4)C(=[N]=[C]3=O)N)C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1CCC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)O)CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1C=CC(=[N]=[C]1=O)N)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C.OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@] |
Number of atoms | 794 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 311348 |
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.