# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 17:07:56 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2E)-2-{2-[4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3
#
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
 33R  33R  '(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid'  ligand  41  29  .  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_33R
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
 33R  C15   C   CR6   0   0.061  -3.8056   1.2392  -0.0037
 33R  C17   C   CR16  0  -0.193  -6.1885   1.6159   0.1036
 33R  C20   C   CR6   0   0.028  -5.3419  -0.6204  -0.0704
 33R  C22   C   CR16  0  -0.259  -4.0464  -0.1301  -0.0846
 33R  C28   C   CR16  0  -0.293   3.8099  -0.6921   1.6784
 33R  CL21  CL  CL    0  -0.095  -5.5957  -2.3216  -0.1713
 33R  C01   C   CR16  0  -0.268   5.1842  -2.4074   2.6544
 33R  C02   C   CR16  0  -0.259   5.5068  -2.8514   1.3856
 33R  C03   C   CR6   0   0.192   4.9524  -2.2214   0.2797
 33R  N04   N   N     0   0.327   5.2912  -2.7885  -1.0169
 33R  O05   O   O     0  -0.370   6.4094  -3.2187  -1.1695
 33R  O06   O   O     0  -0.370   4.4304  -2.8223  -1.8657
 33R  C07   C   CR6   0   0.140   4.1007  -1.1186   0.3851
 33R  C08   C   CH2   0  -0.586   3.5133  -0.3862  -0.8017
 33R  C09   C   C     0   0.057   3.1863   1.0464  -0.5001
 33R  N10   N   N     0  -0.160   2.0293   1.5602  -0.3296
 33R  C12   C   CR5   0   0.326  -0.2639   1.4640  -0.1927
 33R  N13   N   N     0  -0.454  -1.3971   0.8520  -0.2065
 33R  C14   C   CR5   0   0.387  -2.4276   1.7400  -0.0199
 33R  C16   C   CR16  0  -0.330  -4.8967   2.1043   0.0893
 33R  C18   C   CR6   0  -0.021  -6.4208   0.2496   0.0235
 33R  C23   C   CR15  0  -0.591  -2.0450   3.0358   0.1374
 33R  S24   S   S2    0   0.244  -0.3305   3.1753   0.0492
 33R  C25   C   C     0   0.537   4.3413   1.9746  -0.3977
 33R  O26   O   O     0  -0.430   5.4784   1.5894  -0.5285
 33R  O27   O   OH1   0  -0.582   4.0052   3.2272  -0.1469
 33R  C29   C   CR16  0  -0.212   4.3299  -1.3250   2.7967
 33R  H171  H   HCR6  0   0.292  -7.0242   2.2980   0.1733
 33R  H221  H   HCR6  0   0.284  -3.2191  -0.8220  -0.1579
 33R  H281  H   HCR6  0   0.274   3.1609   0.1613   1.8267
 33R  H011  H   HCR6  0   0.279   5.5965  -2.9052   3.5208
 33R  H021  H   HCR6  0   0.297   6.1678  -3.6971   1.2593
 33R  H082  H   HCH2  0   0.299   4.2062  -0.3882  -1.6425
 33R  H081  H   HCH2  0   0.297   2.6352  -0.9281  -1.1588
 33R  H111  H   HNH1  0   0.423   0.9291  -0.1712  -0.5068
 33R  H161  H   HCR6  0   0.267  -4.7514   3.1745   0.1459
 33R  H231  H   HCR5  0   0.309  -2.6553   3.9093   0.3023
 33R  H1    H   HOH1  0   0.487   4.8054   3.7706  -0.0894
 33R  H291  H   HCR6  0   0.279   4.0691  -0.9633   3.7820
 33R  CL19  CL  CL    0  -0.093  -8.0361  -0.3426   0.0384
 33R  N11   N   NH1   0  -0.517   0.9345   0.8324  -0.3591

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
 33R  C02  C01   aromatic  1.382  0.020  1.382
 33R  C02  C03   aromatic  1.388  0.020  1.388
 33R  C01  C29   aromatic  1.386  0.020  1.386
 33R  O06  N04   double    1.209  0.020  1.209
 33R  N04  O05   double    1.208  0.020  1.208
 33R  N04  C03   single    1.455  0.020  1.455
 33R  C03  C07   aromatic  1.397  0.020  1.397
 33R  C29  C28   aromatic  1.386  0.020  1.386
 33R  C07  C28   aromatic  1.393  0.020  1.393
 33R  C07  C08   single    1.513  0.020  1.513
 33R  C08  C09   single    1.500  0.020  1.500
 33R  O26  C25   double    1.208  0.020  1.208
 33R  C25  C09   single    1.485  0.020  1.485
 33R  C25  O27   single    1.321  0.020  1.321
 33R  C09  N10   double    1.277  0.020  1.277
 33R  N10  N11   single    1.315  0.020  1.315
 33R  N11  C12   single    1.365  0.020  1.365
 33R  C12  N13   aromatic  1.288  0.020  1.288
 33R  C12  S24   aromatic  1.730  0.020  1.730
 33R  N13  C14   aromatic  1.373  0.020  1.373
 33R  C16  C17   aromatic  1.381  0.020  1.381
 33R  C16  C15   aromatic  1.396  0.020  1.396
 33R  S24  C23   aromatic  1.722  0.020  1.722
 33R  C17  C18   aromatic  1.388  0.020  1.388
 33R  C14  C15   single    1.466  0.020  1.466
 33R  C14  C23   aromatic  1.360  0.020  1.360
 33R  C15  C22   aromatic  1.393  0.020  1.393
 33R  C18  CL19  single    1.721  0.020  1.721
 33R  C18  C20   aromatic  1.389  0.020  1.389
 33R  C22  C20   aromatic  1.385  0.020  1.385
 33R  C20  CL21  single    1.723  0.020  1.723
 33R  C17  H171  single    0.930  0.020  1.080
 33R  C22  H221  single    0.930  0.020  1.080
 33R  C28  H281  single    0.930  0.020  1.080
 33R  C01  H011  single    0.930  0.020  1.080
 33R  C02  H021  single    0.930  0.020  1.080
 33R  C08  H082  single    0.970  0.020  1.090
 33R  C08  H081  single    0.970  0.020  1.090
 33R  N11  H111  single    0.860  0.020  1.020
 33R  C16  H161  single    0.930  0.020  1.080
 33R  C23  H231  single    0.930  0.020  1.080
 33R  O27  H1    single    0.850  0.020  0.980
 33R  C29  H291  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
 33R  C16   C15  C14   121.59  3.000
 33R  C14   C15  C22   119.85  3.000
 33R  C16   C15  C22   118.56  3.000
 33R  H171  C17  C18   119.70  3.000
 33R  H171  C17  C16   120.04  3.000
 33R  C18   C17  C16   120.26  3.000
 33R  C18   C20  CL21  120.52  3.000
 33R  CL21  C20  C22   119.12  3.000
 33R  C18   C20  C22   120.35  3.000
 33R  H221  C22  C20   119.33  3.000
 33R  H221  C22  C15   120.06  3.000
 33R  C20   C22  C15   120.61  3.000
 33R  H281  C28  C29   118.32  3.000
 33R  H281  C28  C07   119.61  3.000
 33R  C29   C28  C07   122.07  3.000
 33R  H011  C01  C29   120.82  3.000
 33R  H011  C01  C02   119.92  3.000
 33R  C29   C01  C02   119.26  3.000
 33R  H021  C02  C03   120.41  3.000
 33R  H021  C02  C01   120.09  3.000
 33R  C03   C02  C01   119.49  3.000
 33R  C07   C03  N04   121.11  3.000
 33R  C07   C03  C02   122.78  3.000
 33R  N04   C03  C02   116.10  3.000
 33R  O06   N04  O05   124.08  3.000
 33R  O05   N04  C03   117.84  3.000
 33R  O06   N04  C03   118.07  3.000
 33R  C08   C07  C03   124.01  3.000
 33R  C08   C07  C28   119.94  3.000
 33R  C03   C07  C28   116.05  3.000
 33R  H081  C08  H082  104.96  3.000
 33R  H081  C08  C09   111.37  3.000
 33R  H082  C08  C09   107.19  3.000
 33R  H081  C08  C07   109.17  3.000
 33R  H082  C08  C07   110.94  3.000
 33R  C09   C08  C07   112.90  3.000
 33R  C25   C09  N10   116.35  3.000
 33R  N10   C09  C08   127.47  3.000
 33R  C25   C09  C08   116.18  3.000
 33R  N11   N10  C09   121.91  3.000
 33R  S24   C12  N13   115.96  3.000
 33R  S24   C12  N11   120.58  3.000
 33R  N13   C12  N11   123.46  3.000
 33R  C14   N13  C12   110.59  3.000
 33R  C23   C14  N13   114.87  3.000
 33R  C23   C14  C15   126.05  3.000
 33R  N13   C14  C15   119.08  3.000
 33R  H161  C16  C17   118.37  3.000
 33R  H161  C16  C15   120.78  3.000
 33R  C17   C16  C15   120.85  3.000
 33R  CL19  C18  C20   120.94  3.000
 33R  C20   C18  C17   119.37  3.000
 33R  CL19  C18  C17   119.69  3.000
 33R  H231  C23  S24   120.37  3.000
 33R  H231  C23  C14   129.06  3.000
 33R  S24   C23  C14   110.57  3.000
 33R  C23   S24  C12    88.01  3.000
 33R  O27   C25  O26   124.23  3.000
 33R  O27   C25  C09   114.07  3.000
 33R  O26   C25  C09   121.70  3.000
 33R  H1    O27  C25   109.45  3.000
 33R  H291  C29  C01   120.22  3.000
 33R  H291  C29  C28   119.46  3.000
 33R  C01   C29  C28   120.32  3.000
 33R  H111  N11  C12   118.09  3.000
 33R  H111  N11  N10   123.73  3.000
 33R  C12   N11  N10   118.18  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
 33R  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 33R  CONST_02  C12   N13  C14  C15   180.00   0.0  0
 33R  CONST_03  S24   C23  C14  C15   180.00   0.0  0
 33R  CONST_04  C18   C20  C22  C15     0.00   0.0  0
 33R  CONST_05  C14   C15  C16  C17   180.00   0.0  0
 33R  CONST_06  C22   C15  C16  C17     0.00   0.0  0
 33R  CONST_07  C22   C20  C18  C17     0.00   0.0  0
 33R  CONST_08  C16   C17  C18  C20     0.00   0.0  0
 33R  CONST_09  C16   C15  C22  C20     0.00   0.0  0
 33R  CONST_10  C14   C15  C22  C20   180.00   0.0  0
 33R  CONST_11  N13   C14  C15  C22     0.00   0.0  0
 33R  CONST_12  C23   C14  C15  C22   180.00   0.0  0
 33R  CONST_13  C02   C01  C29  C28     0.00   0.0  0
 33R  CONST_14  C02   C03  C07  C28     0.00   0.0  0
 33R  CONST_15  C07   C03  C02  C01     0.00   0.0  0
 33R  CONST_16  C07   C28  C29  C01     0.00   0.0  0
 33R  CONST_17  C29   C01  C02  C03     0.00   0.0  0
 33R  CONST_18  C29   C28  C07  C03     0.00   0.0  0
 33R  CONST_19  C23   C14  N13  C12     0.00   0.0  0
 33R  CONST_20  C14   C23  S24  C12     0.00   0.0  0
 33R  CONST_21  C23   S24  C12  N13     0.00   0.0  0
 33R  CONST_22  C16   C15  C14  N13   180.00   0.0  0
 33R  CONST_23  S24   C23  C14  N13     0.00   0.0  0
 33R  CONST_24  S24   C12  N13  C14     0.00   0.0  0
 33R  CONST_25  C23   C14  C15  C16     0.00   0.0  0
 33R  CONST_26  CL21  C20  C22  C15   180.00   0.0  0
 33R  CONST_27  CL21  C20  C18  C17   180.00   0.0  0
 33R  CONST_28  CL19  C18  C20  C22   180.00   0.0  0
 33R  CONST_29  N04   C03  C07  C28   180.00   0.0  0
 33R  CONST_30  C16   C17  C18  CL19  180.00   0.0  0
 33R  CONST_31  N04   C03  C02  C01   180.00   0.0  0
 33R  CONST_32  C08   C07  C03  C02   180.00   0.0  0
 33R  CONST_33  C29   C28  C07  C08   180.00   0.0  0
 33R  CONST_34  C14   N13  C12  N11   180.00   0.0  0
 33R  CONST_35  C23   S24  C12  N11   180.00   0.0  0
 33R  CONST_36  H171  C17  C16  C15   180.00   0.0  0
 33R  CONST_37  H231  C23  C14  C15     0.00   0.0  0
 33R  CONST_38  H161  C16  C15  C22   180.00   0.0  0
 33R  CONST_39  H011  C01  C29  C28   180.00   0.0  0
 33R  CONST_40  H281  C28  C29  C01   180.00   0.0  0
 33R  CONST_41  H291  C29  C01  C02   180.00   0.0  0
 33R  CONST_42  H021  C02  C03  C07   180.00   0.0  0
 33R  CONST_43  H221  C22  C15  C14     0.00   0.0  0
 33R  CONST_48  N13   C12  N11  N10   180.00   0.0  0
 33R  CONST_49  S24   C12  N11  N10     0.00   0.0  0
 33R  CONST_50  H111  N11  C12  N13     0.00   0.0  0
 33R  CONST_51  C12   N11  N10  C09   180.00   0.0  0
 33R  CONST_52  H1    O27  C25  C09   180.00   0.0  0
 33R  Var_01    C09   C08  C07  C28    25.75  30.0  2
 33R  Var_02    C25   C09  C08  C07    74.20  30.0  3
 33R  Var_03    O26   C25  C09  C08    -1.19  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
 33R  plan-1  C15   0.020
 33R  plan-1  C12   0.020
 33R  plan-1  N13   0.020
 33R  plan-1  C14   0.020
 33R  plan-1  C23   0.020
 33R  plan-1  S24   0.020
 33R  plan-1  H231  0.020
 33R  plan-1  N11   0.020
 33R  plan-2  C08   0.020
 33R  plan-2  C09   0.020
 33R  plan-2  N10   0.020
 33R  plan-2  C25   0.020
 33R  plan-2  N11   0.020
 33R  plan-3  C28   0.020
 33R  plan-3  C01   0.020
 33R  plan-3  C02   0.020
 33R  plan-3  C03   0.020
 33R  plan-3  N04   0.020
 33R  plan-3  C07   0.020
 33R  plan-3  C08   0.020
 33R  plan-3  C29   0.020
 33R  plan-3  H281  0.020
 33R  plan-3  H011  0.020
 33R  plan-3  H021  0.020
 33R  plan-3  H291  0.020
 33R  plan-4  C15   0.020
 33R  plan-4  C17   0.020
 33R  plan-4  C20   0.020
 33R  plan-4  C22   0.020
 33R  plan-4  CL21  0.020
 33R  plan-4  C14   0.020
 33R  plan-4  C16   0.020
 33R  plan-4  C18   0.020
 33R  plan-4  H171  0.020
 33R  plan-4  H221  0.020
 33R  plan-4  H161  0.020
 33R  plan-4  CL19  0.020
 33R  plan-5  C03   0.020
 33R  plan-5  N04   0.020
 33R  plan-5  O05   0.020
 33R  plan-5  O06   0.020
 33R  plan-6  N10   0.020
 33R  plan-6  C12   0.020
 33R  plan-6  H111  0.020
 33R  plan-6  N11   0.020
 33R  plan-7  C09   0.020
 33R  plan-7  C25   0.020
 33R  plan-7  O26   0.020
 33R  plan-7  O27   0.020
 33R  plan-7  H1    0.020

