| Molecule Type | heteromolecule |
| Residue Name (RNME) | WS9M |
| Formula | C180 |
| IUPAC InChI Key | RSXSDMLNYYQWSU-WNWYEWRZSA-N |
| IUPAC InChI | InChI=1S/C180H120/c1-61-62-4-123-6-68-64-2(121(1)123)125-3-65-69-7-124(122(1)3)5-63(61)67-9-132-19-79-77-13(127(5)132)129(7)136-15-73(69)75-17-142-28-94-84-24-137-10(130(125)11(71(65)75)138(24)142)70(64)74-16-141(137)27-93(84)100-40-163-42-102-95-29(153(27)163)143(16)139-14(72(68)74)135-22-82-76-12(128(6)135)126(4)131-8(66(62)67)133-20-80-81-21(134(9)133)146(19)150-32-86(79)90-36-152-38-99-92-26(148(152)23(136)83(77)90)140(15)144(17)30-96(92)103-43-164(154(28)30)41(101(94)100)170-55-115-114-54(169(40)170)171(42)173-48-104(102)98-37-151(147(22)25(139)91(95)98)35-89(82)85-31-149(145(20)18(131)78(76)85)33-87(80)97-39-165-50-110-106-44(157(33)165)155(31)159(35)46-108(106)112-52(167(48)161(37)46)176-56(173)118(114)120-60-179(176)58(116(110)112)178-59-117-111-51(175(50)178)166(39)158(34(150)88(81)97)45-107(111)109-47(160(36)156(32)45)162(38)168-49(105(99)103)174(172(43)55)57(119(115)120)177(180(59)60)53(168)113(109)117/h1-120H/t1-,2+,3-,4+,5-,6-,7+,8+,9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [C@@H]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8[C@H]4[C@@H]4[C@H]2[C@@H]2[C@@H]9[C@@H]%10[C@H]1[C@@H]1[C@@H]%11[C@H]3[C@@H]3[C@H]5[C@@H]5[C@@H]%12[C@H]6[C@@H]6[C@@H]%13[C@H]7[C@@H]7[C@@H]%14[C@H]8[C@H]4[C@@H]4[C@H]2[C@@H]2[C@@H]8[C@H]9[C@@H]9[C@@H]%15[C@H]%10[C@@H]%10[C@H]1[C@@H]1[C@H]%11[C@@H]%11[C@H]3[C@@H]3[C@H]5[C@@H]5[C@H]%12[C@@H]%12[C@H]6[C@@H]6[C@@H]%16[C@H]%13[C@@H]%13[C@H]7[C@@H]7[C@@H]%17[C@H]%14[C@H]4[C@@H]4[C@H]2[C@@H]2[C@@H]%14[C@H]8[C@H]9[C@@H]8[C@@H]9[C@H]%15[C@@H]%15[C@H]%10[C@@H]%10[C@H]1[C@@H]1[C@H]%11[C@@H]%11[C@H]3[C@@H]3[C@H]5[C@@H]5[C@H]%12[C@@H]%12[C@H]6[C@@H]6[C@@H]%18[C@H]%16[C@H]%13[C@@H]%13[C@H]7[C@@H]7[C@@H]%16[C@H]%17[C@H]4[C@@H]4[C@H]2[C@@H]2[C@@H]%17[C@H]%14[C@H]8[C@@H]8[C@@H]%14[C@H]9[C@@H]9[C@H]%15[C@@H]%15[C@H]%10[C@@H]%10[C@H]1[C@@H]1[C@H]%11[C@@H]%11[C@H]3[C@@H]3[C@H]5[C@@H]5[C@H]%12[C@@H]%12[C@H]6[C@@H]6[C@@H]%19[C@H]%18[C@H]%13[C@@H]%13[C@H]7[C@@H]7[C@H]([C@H]%164)[C@H]2[C@@H]2[C@@H]4[C@H]%17[C@H]8[C@@H]8[C@@H]%16[C@H]%14[C@@H]%14[C@H]9[C@H]%15[ |
| Number of atoms | 180 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 299216 |
| Visibility | Public |
| Molecule Tags |
Generating ...
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Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 1:01:34 (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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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
