| Molecule Type | heteromolecule |
| Residue Name (RNME) | NTIE |
| Formula | C160 |
| IUPAC InChI Key | PPSSKHZANIBLDC-VRGJBELRSA-N |
| IUPAC InChI | InChI=1S/C160H100/c1-2-22-24-5-6-26-28-9-10-30-29-8-7-27-25-4-3(23-21(1)61-62(22)102-64(24)66(26)104-69(28)70(30)105-68(29)67(27)103-65(25)63(23)101(61)131-132(102)134(104)135(105)133(103)131)43-41(1)81-82-42(2)44(5)84-86-46(6)48(9)89-93-53(10)50(8)90-87-47(7)45(4)85-83(43)113-111(81)141-142-112(82)114(84)145-149-116(86)119(89)153-157-129-98-59-18-17-37-34-14-13-33-31-11-12-32-35-15-16-36-39-19-20(40-38(18)78-77(37)108-74(34)73(33)106-71(31)72(32)107-75(35)76(36)109-79(39)80(40)110(78)140-138(108)136(106)137(107)139(109)140)60(59)100-99-58(19)57(16)96-95-54(15)52(12)91-88-49(11)51(13)92-94-55(14)56(17)97(98)125(154(149)157)123(94)151(145)147(142)120(92)118(88)144(141)148-121(91)122(95)152-146(143(113)148)115(85)117(87)150-155(152)126(96)128(99)159-156(150)124(90)127(93)158(153)160(159)130(100)129/h1-40,61-80,101-140H/t1-,2+,3+,4-,5-,6+,7+,8-,9-,10+,11-,12+,13+,14-,15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-,61-,62+,63+,64-,65- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C12=C3C4=C5[C@H]6C7=C8C9=C%10[C@H]%11[C@H]%12C%13=C%14[C@@H]%15[C@@H]%16[C@H]%12[C@H]%12[C@@H]%17[C@H]%18[C@@H]%19[C@@H]%20[C@@H]%21[C@H]%18[C@@H]%18[C@H]%12[C@H]%11[C@H]%11[C@@H]%18[C@H]%12[C@@H]%21[C@H]%18[C@H]%21[C@@H]%20[C@H]%20[C@H]%22[C@@H]%19[C@@H]([C@H]%16%17)[C@H]%16[C@@H]%15C%15=C%17[C@H]([C@@H]%22%16)[C@@H]%16[C@H]%20[C@H]%21[C@@H]%19[C@@H]%20[C@H]%18[C@H]%12[C@H]([C@@H]9%11)C7=C%20C7=C9C%19=C%16C%11=C%17[C@H]%12[C@H]%16C%15=C%14[C@H]%14[C@@H]%15C(=C2[C@@H](C%10=C%13%15)[C@H]48)C2=C4C%14=C%16C8=C%10C%12=C%12[C@H]%11[C@H]9C9=C([C@@H]67)C6=C5[C@@H]5[C@H]3C3=C7[C@H]1[C@H]2C1=C2C%11=C%13[C@H]%14[C@H]%15[C@@H]%16[C@@H]%17[C@H]%18[C@H]%19[C@H]%20[C@@H]%21[C@H]%22[C@@H]%23[C@@H](C7=C1[C@@H]([C@@H]%23[C@H]%17%21)[C@H]%11%16)[C@@H]1[C@@H]7[C@H]%22[C@@H]%11[C@H]%20[C@@H]%16[C@H]%19[C@@H]%17[C@H]([C@@H]%15%18)[C@H]%15[C@H]%18[C@@H]%17[C@H]%17[C@@H]%16[C@H]%16[C@@H]%11[C@@H]7[C@@H]7[C@@H]%11[C@H]%16[C@H]%17[C@@H]%16[C@H]%18C%17=C([C@@H]%14%15)C(=C%13[C@@H]8[C@@H]42)[C@H]%10[C@H]2C%17=C4 |
| Number of atoms | 160 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 252227 |
| Visibility | Public |
| Molecule Tags |
Generating ...
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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 | 0:42:07 (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.
