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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 | nucleic acid |
Residue Name (RNME) | 794C |
Formula | 2C115H135N47O70P11 |
IUPAC InChI Key | HWWJXEQFXADNLV-CHRYTTPGSA-N |
IUPAC InChI | InChI=1S/2C115H146N47O70P11/c2*1-44-24-156(115(176)150-99(44)165)79-18-51(63(216-79)31-204-235(181,182)223-48-15-76(153-9-4-71(118)137-112(153)173)214-61(48)29-202-240(191,192)230-54-21-83(160-41-132-89-96(160)142-107(124)147-102(89)168)219-66(54)34-207-237(185,186)224-47-14-75(152-8-3-70(117)136-111(152)172)212-59(47)27-200-234(179,180)222-46-13-81(210-57(46)25-163)158-39-130-87-94(158)140-105(122)145-100(87)166)227-239(189,190)201-28-60-49(16-77(213-60)154-10-5-72(119)138-113(154)174)225-238(187,188)208-35-67-56(23-85(220-67)162-43-134-91-98(162)144-109(126)149-104(91)170)232-243(197,198)205-32-64-52(19-80(217-64)157-38-129-86-92(121)127-37-128-93(86)157)229-242(195,196)209-36-68-55(22-84(221-68)161-42-133-90-97(161)143-108(125)148-103(90)169)231-241(193,194)203-30-62-50(17-78(215-62)155-11-6-73(120)139-114(155)175)226-236(183,184)206-33-65-53(20-82(218-65)159-40-131-88-95(159)141-106(123)146-101(88)167)228-233(177,178)199-26-58-45(164)12-74(211-58)151-7-2-69(116)135-110(151)171/h2*2-11,24,37-43,45-68,74-85,163-164H,12-23,25-36,116-126H2,1H3,(H,145,166)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,150,165,176)/t2*45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+/m00/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | 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@@](=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=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]=C(N)NC2=O)O)N1C=CC(=[N]=[C]1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)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.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@@](=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=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]=C(N)NC2=O)O)N1C=CC(=[N]=[C]1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)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 |
Number of atoms | 756 |
Net Charge | -22 |
Forcefield | multiple |
Molecule ID | 356977 |
Visibility | Public |
Molecule Tags |
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