MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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

Data

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

Molecule Information

Molecule Typesugar
Residue Name (RNME)GRB
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms186
Net Charge-1
Forcefieldmultiple
Molecule ID2166
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2011-02-01 21:30:46
Literature Reference

Topology History

Other conformers for this molecule (101-200 of 633)

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 (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
3486 None - 9 0 Manual* N/A Compare with
18623 None - 139 -3 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17321 None - 18 0 Manual N/A Compare with
17474 None - 23 0 Manual N/A Compare with
1561 None - 119 0 Manual* N/A Compare with
17506 None - 29 0 Manual N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
214 None - 24 0 Manual* N/A Compare with
17423 None - 21 0 Manual N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
17455 None - 28 0 Manual N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17372 None - 18 -1 Manual N/A Compare with
17525 None - 18 0 Manual N/A Compare with
172 None - 14 0 Manual* N/A Compare with
17406 None - 28 -1 Manual N/A Compare with
17269 None - 18 0 Manual N/A Compare with
575 None - 20 0 Manual* N/A Compare with
17438 None - 25 0 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17355 None - 23 0 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17387 None - 20 -2 Manual N/A Compare with
17540 None - 19 -2 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17304 None - 25 0 Manual N/A Compare with
17336 None - 30 1 Manual N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17489 None - 22 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17287 None - 17 0 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1558 None - 137 0 Manual* N/A Compare with
17504 None - 32 0 Manual N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
212 None - 17 0 Manual* N/A Compare with
17421 None - 21 0 Manual N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
17453 None - 28 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17523 None - 21 -1 Manual N/A Compare with
18621 None - 49 -3 Manual* N/A Compare with
17436 None - 21 -1 Manual N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17353 None - 23 0 Manual N/A Compare with
17216 None - 29 0 Manual N/A Compare with
17385 None - 20 -2 Manual N/A Compare with
17538 None - 19 -2 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17334 None - 30 1 Manual N/A Compare with
17487 None - 21 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17235 None - 26 0 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17148 None - 33 1 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17470 None - 24 0 Manual N/A Compare with
1556 None - 143 0 Manual* N/A Compare with
17502 None - 32 0 Manual N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
2166 None - 186 -1 Manual* N/A Compare with
3924 None - 176 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
210 None - 17 0 Manual* N/A Compare with
17419 None - 21 0 Manual N/A Compare with
17282 None - 23 0 Manual N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
17451 None - 23 0 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17400 None - 21 0 Manual N/A Compare with
17521 None - 21 -1 Manual N/A Compare with
18619 None - 49 -3 Manual N/A Compare with
5100 None - 58 -6 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)