# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:54:23 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  40  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   0.059  -3.8727   1.3612   0.0796
 33R  C17   C   CR16   0  -0.195  -6.2148   1.9161   0.2846
 33R  C20   C   CR6    0   0.028  -5.5409  -0.3811   0.1587
 33R  C22   C   CR16   0  -0.261  -4.2158   0.0115   0.0644
 33R  C28   C   CR16   0  -0.299   3.2476  -1.4579   1.5223
 33R  CL21  CL  CL     0  -0.097  -5.9214  -2.0617   0.1409
 33R  C01   C   CR16   0  -0.273   5.1490  -2.2793   2.7365
 33R  C02   C   CR16   0  -0.259   5.8998  -2.2111   1.5771
 33R  C03   C   CR6    0   0.183   5.3044  -1.7861   0.3967
 33R  N04   N   N      0   0.345   6.1578  -1.8089  -0.7820
 33R  O05   O   O      0  -0.378   7.2962  -1.4289  -0.6577
 33R  O06   O   O      0  -0.383   5.7043  -2.2626  -1.8068
 33R  C07   C   CR6    0   0.179   3.9685  -1.3939   0.3307
 33R  C08   C   CH2    0  -0.636   3.2674  -0.8263  -0.8797
 33R  C09   C   C      0   0.047   3.0671   0.6578  -0.7026
 33R  N10   N   N      0  -0.194   1.9571   1.2526  -0.5117
 33R  C12   C   CR5    0   0.328  -0.3338   1.2950  -0.2664
 33R  N13   N   N      0  -0.470  -1.5146   0.7760  -0.1936
 33R  C14   C   CR5    0   0.386  -2.4634   1.7541  -0.0244
 33R  C16   C   CR16   0  -0.331  -4.8932   2.3069   0.1922
 33R  C18   C   CR6    0  -0.022  -6.5486   0.5687   0.2672
 33R  C23   C   CR15   0  -0.600  -1.9811   3.0239   0.0318
 33R  S24   S   S2     0   0.218  -0.2629   3.0235  -0.1348
 33R  C25   C   C      0   0.420   4.3205   1.5330  -0.7612
 33R  O26   O   O      0  -0.584   5.3732   0.9082  -0.9973
 33R  O27   O   OC    -1  -0.583   4.1823   2.7494  -0.5738
 33R  C29   C   CR16   0  -0.219   3.8153  -1.8998   2.7061
 33R  H171  H   HCR6   0   0.291  -6.9953   2.6595   0.3676
 33R  H221  H   HCR6   0   0.283  -3.4438  -0.7404  -0.0191
 33R  H281  H   HCR6   0   0.262   2.2090  -1.1500   1.5227
 33R  H011  H   HCR6   0   0.274   5.6050  -2.6256   3.6535
 33R  H021  H   HCR6   0   0.289   6.9394  -2.5068   1.5895
 33R  H082  H   HCH2   0   0.298   3.8240  -0.9894  -1.7965
 33R  H081  H   HCH2   0   0.274   2.3289  -1.3694  -1.0095
 33R  H111  H   HNH1   0   0.408   0.7231  -0.4226  -0.5507
 33R  H161  H   HCR6   0   0.265  -4.6683   3.3648   0.2047
 33R  H231  H   HCR5   0   0.301  -2.5184   3.9495   0.1631
 33R  H291  H   HCR6   0   0.272   3.2143  -1.9419   3.6046
 33R  CL19  CL  CL     0  -0.095  -8.2002   0.0979   0.3767
 33R  N11   N   NH1    0  -0.533   0.8035   0.5803  -0.4337

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  1.383  0.020  1.383
 33R  C02  C03   aromatic  1.389  0.020  1.389
 33R  C01  C29   aromatic  1.387  0.020  1.387
 33R  O06  N04   double    1.209  0.020  1.209
 33R  N04  O05   double    1.207  0.020  1.207
 33R  N04  C03   single    1.455  0.020  1.455
 33R  C03  C07   aromatic  1.394  0.020  1.394
 33R  C29  C28   aromatic  1.385  0.020  1.385
 33R  C07  C28   aromatic  1.394  0.020  1.394
 33R  C07  C08   single    1.510  0.020  1.510
 33R  C08  C09   single    1.508  0.020  1.508
 33R  O26  C25   deloc     1.247  0.020  1.247
 33R  C25  C09   single    1.530  0.020  1.530
 33R  C25  O27   deloc     1.239  0.020  1.239
 33R  C09  N10   double    1.274  0.020  1.274
 33R  N10  N11   single    1.337  0.020  1.337
 33R  N11  C12   single    1.354  0.020  1.354
 33R  C12  N13   aromatic  1.292  0.020  1.292
 33R  C12  S24   aromatic  1.735  0.020  1.735
 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  1.726  0.020  1.726
 33R  C17  C18   aromatic  1.388  0.020  1.388
 33R  C14  C15   single    1.467  0.020  1.467
 33R  C14  C23   aromatic  1.359  0.020  1.359
 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  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   121.78  3.000
 33R  C14   C15  C22   119.71  3.000
 33R  C16   C15  C22   118.51  3.000
 33R  H171  C17  C18   119.65  3.000
 33R  H171  C17  C16   120.09  3.000
 33R  C18   C17  C16   120.25  3.000
 33R  C18   C20  CL21  120.50  3.000
 33R  CL21  C20  C22   119.14  3.000
 33R  C18   C20  C22   120.37  3.000
 33R  H221  C22  C20   119.43  3.000
 33R  H221  C22  C15   119.94  3.000
 33R  C20   C22  C15   120.63  3.000
 33R  H281  C28  C29   118.90  3.000
 33R  H281  C28  C07   118.88  3.000
 33R  C29   C28  C07   122.22  3.000
 33R  H011  C01  C29   120.79  3.000
 33R  H011  C01  C02   119.86  3.000
 33R  C29   C01  C02   119.35  3.000
 33R  H021  C02  C03   120.39  3.000
 33R  H021  C02  C01   119.94  3.000
 33R  C03   C02  C01   119.66  3.000
 33R  C07   C03  N04   121.88  3.000
 33R  C07   C03  C02   122.50  3.000
 33R  N04   C03  C02   115.61  3.000
 33R  O06   N04  O05   124.02  3.000
 33R  O05   N04  C03   117.70  3.000
 33R  O06   N04  C03   118.19  3.000
 33R  C08   C07  C03   126.07  3.000
 33R  C08   C07  C28   117.55  3.000
 33R  C03   C07  C28   116.24  3.000
 33R  H081  C08  H082  105.41  3.000
 33R  H081  C08  C09   112.90  3.000
 33R  H082  C08  C09   108.38  3.000
 33R  H081  C08  C07   107.90  3.000
 33R  H082  C08  C07   112.51  3.000
 33R  C09   C08  C07   109.73  3.000
 33R  C25   C09  N10   116.91  3.000
 33R  N10   C09  C08   126.37  3.000
 33R  C25   C09  C08   116.72  3.000
 33R  N11   N10  C09   121.71  3.000
 33R  S24   C12  N13   115.68  3.000
 33R  S24   C12  N11   120.07  3.000
 33R  N13   C12  N11   124.25  3.000
 33R  C14   N13  C12   110.63  3.000
 33R  C23   C14  N13   115.17  3.000
 33R  C23   C14  C15   126.03  3.000
 33R  N13   C14  C15   118.81  3.000
 33R  H161  C16  C17   118.35  3.000
 33R  H161  C16  C15   120.77  3.000
 33R  C17   C16  C15   120.88  3.000
 33R  CL19  C18  C20   120.95  3.000
 33R  C20   C18  C17   119.35  3.000
 33R  CL19  C18  C17   119.70  3.000
 33R  H231  C23  S24   120.52  3.000
 33R  H231  C23  C14   129.06  3.000
 33R  S24   C23  C14   110.42  3.000
 33R  C23   S24  C12    88.10  3.000
 33R  O27   C25  O26   127.96  3.000
 33R  O27   C25  C09   117.68  3.000
 33R  O26   C25  C09   114.35  3.000
 33R  H291  C29  C01   120.35  3.000
 33R  H291  C29  C28   119.64  3.000
 33R  C01   C29  C28   120.00  3.000
 33R  H111  N11  C12   118.05  3.000
 33R  H111  N11  N10   124.02  3.000
 33R  C12   N11  N10   117.81  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  Var_01    C09   C08  C07  C28    70.39  30.0  2
 33R  Var_02    C25   C09  C08  C07    70.08  30.0  3
 33R  Var_03    O26   C25  C09  C08     2.32  30.0  3

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

