MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

Click table to toggle details.

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

Data

Current Processing StateCompleted
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)THY
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID6461
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-10-30 23:58:00
Literature Reference

Topology History

Other conformers for this molecule (301-400 of 634)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (634)RMSD Matrix (634)

Molid  Formula  Iupac  Atoms  Charge  Curation > Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17465 None - 31 0 Manual N/A Compare with
2921 None - 75 -2 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
17403 None - 16 -1 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
3923 None - 4 0 Manual N/A Compare with
3924 None - 176 0 Manual N/A Compare with
3947 None - 127 -1 Manual N/A Compare with
17409 None - 18 0 Manual N/A Compare with
17412 None - 18 0 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17414 None - 24 1 Manual N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17397 None - 21 0 Manual N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
17377 None - 28 -1 Manual N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17384 None - 23 0 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
17394 None - 24 -1 Manual N/A Compare with
17415 None - 24 1 Manual N/A Compare with
17420 None - 21 0 Manual N/A Compare with
17445 None - 28 0 Manual N/A Compare with
17446 None - 28 0 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
17455 None - 28 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
17459 None - 28 0 Manual N/A Compare with
17460 None - 28 0 Manual N/A Compare with
17462 None - 22 0 Manual N/A Compare with
17463 None - 22 0 Manual N/A Compare with
17443 None - 28 1 Manual N/A Compare with
17442 None - 28 1 Manual N/A Compare with
17439 None - 25 0 Manual N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17423 None - 21 0 Manual N/A Compare with
17424 None - 21 0 Manual N/A Compare with
17427 None - 34 1 Manual N/A Compare with
17428 None - 34 1 Manual N/A Compare with
17430 None - 15 0 Manual N/A Compare with
17431 None - 15 0 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
17438 None - 25 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17468 None - 31 0 Manual N/A Compare with
17505 None - 29 0 Manual N/A Compare with
17508 None - 29 0 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
17511 None - 27 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
17517 None - 28 0 Manual N/A Compare with
17519 None - 28 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
17502 None - 32 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
17470 None - 24 0 Manual N/A Compare with
17471 None - 24 0 Manual N/A Compare with
17476 None - 23 0 Manual N/A Compare with
17479 None - 27 -1 Manual N/A Compare with
17483 None - 15 0 Manual N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17491 None - 22 0 Manual N/A Compare with
17493 None - 19 0 Manual N/A Compare with
17495 None - 19 0 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
17524 None - 21 -1 Manual N/A Compare with
17526 None - 18 0 Manual N/A Compare with
17358 None - 30 0 Manual N/A Compare with
17359 None - 30 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17367 None - 29 0 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
2919 None - 52 -1 Manual N/A Compare with
17355 None - 23 0 Manual N/A Compare with
17354 None - 23 0 Manual N/A Compare with
17352 None - 15 0 Manual N/A Compare with
17336 None - 30 1 Manual N/A Compare with
17337 None - 18 0 Manual N/A Compare with
17339 None - 18 0 Manual N/A Compare with
17340 None - 18 0 Manual N/A Compare with
17343 None - 23 -2 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
17346 None - 20 -2 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
17351 None - 15 0 Manual N/A Compare with
2920 None - 27 1 Manual N/A Compare with
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ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)