# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:38:56 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 34K  34K  '(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid'  ligand  41  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34K
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 34K  C15   C   CR6   0   0.065   2.9908   0.8041  -0.0043
 34K  C17   C   CR16  0  -0.211   4.3880  -1.0885   0.5666
 34K  C20   C   CR16  0  -0.208   5.3353   0.7947  -0.6090
 34K  C21   C   CR16  0  -0.316   4.0961   1.4128  -0.5990
 34K  C22   C   CR15  0  -0.584   1.4513   2.7928  -0.1461
 34K  C24   C   C     0   0.529  -5.0365   2.4024   0.4783
 34K  C28   C   CR16  0  -0.212  -4.1728  -1.2105  -2.7600
 34K  C01   C   CR16  0  -0.264  -4.1343  -2.5908  -2.6473
 34K  C02   C   CR16  0  -0.266  -4.1749  -3.1666  -1.3918
 34K  C03   C   CR6   0   0.202  -4.2686  -2.3595  -0.2646
 34K  N04   N   N     0   0.331  -4.3575  -3.0555   1.0120
 34K  O05   O   O     0  -0.373  -3.8569  -4.1521   1.0933
 34K  O06   O   O     0  -0.370  -4.9426  -2.5160   1.9221
 34K  C07   C   CR6   0   0.109  -4.2971  -0.9607  -0.3421
 34K  C08   C   CH2   0  -0.594  -4.3570  -0.0394   0.8613
 34K  C09   C   C     0   0.040  -3.9660   1.3790   0.5679
 34K  N10   N   N     0  -0.144  -2.7685   1.7966   0.3979
 34K  C12   C   CR5   0   0.322  -0.4966   1.4475   0.2369
 34K  N13   N   N     0  -0.446   0.5563   0.7059   0.2433
 34K  C14   C   CR5   0   0.365   1.6806   1.4622   0.0180
 34K  C16   C   CR16  0  -0.290   3.1544  -0.4562   0.5698
 34K  C18   C   CR6   0  -0.125   5.4724  -0.4557  -0.0222
 34K  S23   S   S2    0   0.240  -0.2340   3.1345  -0.0347
 34K  O25   O   OH1   0  -0.582  -4.5846   3.6350   0.3295
 34K  O26   O   O     0  -0.433  -6.2090   2.1146   0.5294
 34K  C27   C   CR16  0  -0.284  -4.2441  -0.4190  -1.6244
 34K  BR1   BR  BR    0  -0.043   7.1559  -1.3089  -0.0328
 34K  H171  H   HCR6  0   0.281   4.4903  -2.0636   1.0232
 34K  H201  H   HCR6  0   0.283   6.1754   1.2870  -1.0796
 34K  H211  H   HCR6  0   0.264   3.9961   2.3770  -1.0809
 34K  H221  H   HCR5  0   0.307   2.1610   3.5875  -0.3116
 34K  H281  H   HCR6  0   0.280  -4.1439  -0.7410  -3.7341
 34K  H011  H   HCR6  0   0.280  -4.0740  -3.2186  -3.5251
 34K  H021  H   HCR6  0   0.299  -4.1551  -4.2421  -1.2930
 34K  H081  H   HCH2  0   0.320  -5.3665  -0.0472   1.2702
 34K  H082  H   HCH2  0   0.291  -3.7175  -0.4142   1.6654
 34K  H111  H   HNH1  0   0.422  -1.8583  -0.0400   0.5814
 34K  H161  H   HCR6  0   0.266   2.3125  -0.9499   1.0357
 34K  H1    H   HOH1  0   0.488  -5.3326   4.2470   0.2632
 34K  H271  H   HCR6  0   0.272  -4.2537   0.6550  -1.7510
 34K  N11   N   NH1   0  -0.514  -1.7586   0.9565   0.4187

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 34K  C02  C01   aromatic  1.382  0.020  1.382
 34K  C02  C03   aromatic  1.390  0.020  1.390
 34K  C01  C28   aromatic  1.385  0.020  1.385
 34K  O06  N04   double    1.209  0.020  1.209
 34K  N04  O05   double    1.208  0.020  1.208
 34K  N04  C03   single    1.457  0.020  1.457
 34K  C03  C07   aromatic  1.401  0.020  1.401
 34K  C28  C27   aromatic  1.386  0.020  1.386
 34K  C07  C27   aromatic  1.393  0.020  1.393
 34K  C07  C08   single    1.517  0.020  1.517
 34K  C08  C09   single    1.500  0.020  1.500
 34K  O26  C24   double    1.208  0.020  1.208
 34K  C09  C24   single    1.484  0.020  1.484
 34K  C09  N10   double    1.280  0.020  1.280
 34K  C24  O25   single    1.321  0.020  1.321
 34K  N11  N10   single    1.314  0.020  1.314
 34K  N11  C12   single    1.366  0.020  1.366
 34K  C12  N13   aromatic  1.288  0.020  1.288
 34K  C12  S23   aromatic  1.729  0.020  1.729
 34K  N13  C14   aromatic  1.374  0.020  1.374
 34K  S23  C22   aromatic  1.723  0.020  1.723
 34K  C21  C20   aromatic  1.385  0.020  1.385
 34K  C21  C15   aromatic  1.395  0.020  1.395
 34K  C14  C15   single    1.466  0.020  1.466
 34K  C14  C22   aromatic  1.360  0.020  1.360
 34K  C20  C18   aromatic  1.388  0.020  1.388
 34K  C15  C16   aromatic  1.395  0.020  1.395
 34K  C18  C17   aromatic  1.387  0.020  1.387
 34K  C18  BR1   single    1.887  0.020  1.887
 34K  C16  C17   aromatic  1.386  0.020  1.386
 34K  C17  H171  single    0.930  0.020  1.080
 34K  C20  H201  single    0.930  0.020  1.080
 34K  C21  H211  single    0.930  0.020  1.080
 34K  C22  H221  single    0.930  0.020  1.080
 34K  C28  H281  single    0.930  0.020  1.080
 34K  C01  H011  single    0.930  0.020  1.080
 34K  C02  H021  single    0.930  0.020  1.080
 34K  C08  H081  single    0.970  0.020  1.090
 34K  C08  H082  single    0.970  0.020  1.090
 34K  N11  H111  single    0.860  0.020  1.020
 34K  C16  H161  single    0.930  0.020  1.080
 34K  O25  H1    single    0.850  0.020  0.980
 34K  C27  H271  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 34K  C16   C15  C14   120.28  3.000
 34K  C16   C15  C21   118.48  3.000
 34K  C14   C15  C21   121.24  3.000
 34K  H171  C17  C18   121.11  3.000
 34K  H171  C17  C16   119.63  3.000
 34K  C18   C17  C16   119.26  3.000
 34K  H201  C20  C18   121.16  3.000
 34K  H201  C20  C21   119.67  3.000
 34K  C18   C20  C21   119.17  3.000
 34K  H211  C21  C20   118.50  3.000
 34K  H211  C21  C15   120.34  3.000
 34K  C20   C21  C15   121.15  3.000
 34K  H221  C22  S23   120.50  3.000
 34K  H221  C22  C14   128.95  3.000
 34K  S23   C22  C14   110.55  3.000
 34K  O26   C24  O25   123.98  3.000
 34K  O25   C24  C09   113.80  3.000
 34K  O26   C24  C09   122.22  3.000
 34K  H281  C28  C27   119.43  3.000
 34K  H281  C28  C01   120.32  3.000
 34K  C27   C28  C01   120.24  3.000
 34K  H011  C01  C02   119.83  3.000
 34K  H011  C01  C28   120.94  3.000
 34K  C02   C01  C28   119.23  3.000
 34K  H021  C02  C03   120.35  3.000
 34K  H021  C02  C01   119.83  3.000
 34K  C03   C02  C01   119.80  3.000
 34K  C07   C03  N04   121.61  3.000
 34K  C07   C03  C02   122.43  3.000
 34K  N04   C03  C02   115.94  3.000
 34K  O06   N04  O05   123.70  3.000
 34K  O05   N04  C03   117.87  3.000
 34K  O06   N04  C03   118.43  3.000
 34K  C27   C07  C08   119.71  3.000
 34K  C08   C07  C03   124.28  3.000
 34K  C27   C07  C03   115.99  3.000
 34K  H082  C08  H081  105.28  3.000
 34K  H082  C08  C09   108.38  3.000
 34K  H081  C08  C09   108.77  3.000
 34K  H082  C08  C07   110.61  3.000
 34K  H081  C08  C07   109.28  3.000
 34K  C09   C08  C07   114.13  3.000
 34K  N10   C09  C08   125.34  3.000
 34K  N10   C09  C24   116.24  3.000
 34K  C08   C09  C24   118.41  3.000
 34K  N11   N10  C09   120.57  3.000
 34K  S23   C12  N13   116.01  3.000
 34K  S23   C12  N11   120.79  3.000
 34K  N13   C12  N11   123.20  3.000
 34K  C14   N13  C12   110.57  3.000
 34K  N13   C14  C22   114.86  3.000
 34K  C22   C14  C15   126.00  3.000
 34K  N13   C14  C15   119.13  3.000
 34K  H161  C16  C17   119.05  3.000
 34K  H161  C16  C15   119.91  3.000
 34K  C17   C16  C15   121.04  3.000
 34K  BR1   C18  C20   119.53  3.000
 34K  BR1   C18  C17   119.58  3.000
 34K  C20   C18  C17   120.89  3.000
 34K  C12   S23  C22    88.01  3.000
 34K  H1    O25  C24   109.45  3.000
 34K  H271  C27  C07   119.57  3.000
 34K  H271  C27  C28   118.14  3.000
 34K  C07   C27  C28   122.29  3.000
 34K  H111  N11  C12   117.71  3.000
 34K  H111  N11  N10   123.72  3.000
 34K  C12   N11  N10   118.56  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 34K  CONST_01  C18   C20  C21  C15    0.00   0.0  0
 34K  CONST_02  C12   N13  C14  C15  180.00   0.0  0
 34K  CONST_03  S23   C22  C14  C15  180.00   0.0  0
 34K  CONST_04  C18   C17  C16  C15    0.00   0.0  0
 34K  CONST_05  C21   C20  C18  C17    0.00   0.0  0
 34K  CONST_06  C21   C15  C16  C17    0.00   0.0  0
 34K  CONST_07  C14   C15  C16  C17  180.00   0.0  0
 34K  CONST_08  C14   C15  C21  C20  180.00   0.0  0
 34K  CONST_09  C16   C15  C21  C20    0.00   0.0  0
 34K  CONST_10  C16   C17  C18  C20    0.00   0.0  0
 34K  CONST_13  N13   C12  S23  C22    0.00   0.0  0
 34K  CONST_14  C12   N13  C14  C22    0.00   0.0  0
 34K  CONST_16  C03   C02  C01  C28    0.00   0.0  0
 34K  CONST_17  C03   C07  C27  C28    0.00   0.0  0
 34K  CONST_18  C07   C03  C02  C01    0.00   0.0  0
 34K  CONST_19  C07   C27  C28  C01    0.00   0.0  0
 34K  CONST_20  C27   C28  C01  C02    0.00   0.0  0
 34K  CONST_21  C27   C07  C03  C02    0.00   0.0  0
 34K  CONST_22  C14   C22  S23  C12    0.00   0.0  0
 34K  CONST_24  S23   C22  C14  N13    0.00   0.0  0
 34K  CONST_25  S23   C12  N13  C14    0.00   0.0  0
 34K  CONST_26  BR1   C18  C20  C21  180.00   0.0  0
 34K  CONST_27  N11   C12  S23  C22  180.00   0.0  0
 34K  CONST_28  C08   C07  C27  C28  180.00   0.0  0
 34K  CONST_29  N04   C03  C02  C01  180.00   0.0  0
 34K  CONST_30  C08   C07  C03  C02  180.00   0.0  0
 34K  CONST_31  C27   C07  C03  N04  180.00   0.0  0
 34K  CONST_32  C14   N13  C12  N11  180.00   0.0  0
 34K  CONST_33  BR1   C18  C17  C16  180.00   0.0  0
 34K  CONST_34  H201  C20  C21  C15  180.00   0.0  0
 34K  CONST_35  H221  C22  C14  C15    0.00   0.0  0
 34K  CONST_36  H171  C17  C16  C15  180.00   0.0  0
 34K  CONST_37  H161  C16  C15  C21  180.00   0.0  0
 34K  CONST_38  H021  C02  C01  C28  180.00   0.0  0
 34K  CONST_39  H271  C27  C28  C01  180.00   0.0  0
 34K  CONST_40  H281  C28  C01  C02  180.00   0.0  0
 34K  CONST_41  H011  C01  C02  C03  180.00   0.0  0
 34K  CONST_42  H211  C21  C15  C14    0.00   0.0  0
 34K  CONST_47  N13   C12  N11  N10  180.00   0.0  0
 34K  CONST_48  S23   C12  N11  N10    0.00   0.0  0
 34K  CONST_49  H111  N11  C12  N13    0.00   0.0  0
 34K  CONST_50  C12   N11  N10  C09  180.00   0.0  0
 34K  CONST_51  H1    O25  C24  C09  180.00   0.0  0
 34K  Var_01    C09   C08  C07  C03  162.46  30.0  2
 34K  Var_02    C07   C08  C09  C24  104.80  30.0  2
 34K  Var_03    O26   C24  C09  C08   -5.90  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 34K  plan-1  C15   0.020
 34K  plan-1  C22   0.020
 34K  plan-1  C12   0.020
 34K  plan-1  N13   0.020
 34K  plan-1  C14   0.020
 34K  plan-1  S23   0.020
 34K  plan-1  H221  0.020
 34K  plan-1  N11   0.020
 34K  plan-2  C24   0.020
 34K  plan-2  C08   0.020
 34K  plan-2  C09   0.020
 34K  plan-2  N10   0.020
 34K  plan-2  N11   0.020
 34K  plan-3  C15   0.020
 34K  plan-3  C17   0.020
 34K  plan-3  C20   0.020
 34K  plan-3  C21   0.020
 34K  plan-3  C14   0.020
 34K  plan-3  C16   0.020
 34K  plan-3  C18   0.020
 34K  plan-3  BR1   0.020
 34K  plan-3  H171  0.020
 34K  plan-3  H201  0.020
 34K  plan-3  H211  0.020
 34K  plan-3  H161  0.020
 34K  plan-4  C28   0.020
 34K  plan-4  C01   0.020
 34K  plan-4  C02   0.020
 34K  plan-4  C03   0.020
 34K  plan-4  N04   0.020
 34K  plan-4  C07   0.020
 34K  plan-4  C08   0.020
 34K  plan-4  C27   0.020
 34K  plan-4  H281  0.020
 34K  plan-4  H011  0.020
 34K  plan-4  H021  0.020
 34K  plan-4  H271  0.020
 34K  plan-5  C03   0.020
 34K  plan-5  N04   0.020
 34K  plan-5  O05   0.020
 34K  plan-5  O06   0.020
 34K  plan-6  N10   0.020
 34K  plan-6  C12   0.020
 34K  plan-6  H111  0.020
 34K  plan-6  N11   0.020
 34K  plan-7  C24   0.020
 34K  plan-7  C09   0.020
 34K  plan-7  O25   0.020
 34K  plan-7  O26   0.020
 34K  plan-7  H1    0.020

