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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) | FXLY |
Formula | 2C76H90N32O46P7 |
IUPAC InChI Key | ZAYYTLDNJQSAJB-GLWHDJMBSA-N |
IUPAC InChI | InChI=1S/2C76H97N32O46P7/c2*77-45-1-5-101(73(115)89-45)49-9-29(110)38(141-49)18-133-155(119,120)149-31-11-50(102-6-2-46(78)90-74(102)116)142-39(31)19-135-157(123,124)150-32-12-51(103-7-3-47(79)91-75(103)117)143-40(32)20-136-159(127,128)152-35-15-55(107-27-87-59-63(107)95-71(83)99-67(59)113)146-43(35)23-138-158(125,126)151-33-13-52(104-8-4-48(80)92-76(104)118)144-41(33)21-137-160(129,130)153-36-16-56(108-28-88-60-64(108)96-72(84)100-68(60)114)147-44(36)24-139-161(131,132)154-34-14-54(106-26-86-58-62(106)94-70(82)98-66(58)112)145-42(34)22-134-156(121,122)148-30-10-53(140-37(30)17-109)105-25-85-57-61(105)93-69(81)97-65(57)111/h2*1-8,25-44,49-56,109-110H,9-24,77-84H2,(H,97,111)(H,98,112)(H,99,113)(H,100,114)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/t2*29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49+,50+,51+,52+,53+,54+,55+,56+/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)N1C=CC(=[N]=[C]1=O)N)O)N1C=CC(=[N]=[C]1=O)N)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)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)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)N1C=CC(=[N]=[C]1=O)N)O)N1C=CC(=[N]=[C]1=O)N)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)O)N1C=[N]=C2C1=[N]=C(N)NC2=O)O)N1C=[N]=C2C1=[N]=C(N)NC2=O |
Number of atoms | 502 |
Net Charge | -14 |
Forcefield | multiple |
Molecule ID | 765500 |
Visibility | Public |
Molecule Tags |
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