# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:58:18 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
#
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
 8L1  8L1  N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea  ligand  53  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8L1
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
 8L1  C1   C   CR6   0   0.130   4.9126  -0.2632   0.5722
 8L1  C2   C   CR16  0  -0.295   5.2049  -1.5900   0.9057
 8L1  C3   C   CR16  0  -0.221   6.4664  -2.1096   0.6820
 8L1  C8   C   CH3   0  -0.774   9.6770   0.3890  -0.7558
 8L1  C4   C   CR16  0  -0.333   7.4637  -1.3192   0.1252
 8L1  C5   C   CR6   0   0.087   7.1973   0.0021  -0.2191
 8L1  C6   C   CR16  0  -0.378   5.9140   0.5126   0.0120
 8L1  C10  C   C     0   0.769   1.2359  -0.6229   0.3624
 8L1  C11  C   CT    0   0.075   3.5186   0.2871   0.8729
 8L1  C12  C   CH3   0  -0.644   3.3525   0.3150   2.3988
 8L1  C13  C   CH3   0  -0.676   3.3057   1.6926   0.3098
 8L1  C17  C   CR6   0   0.417  -0.7508  -1.7933  -0.5668
 8L1  C18  C   CR16  0  -0.388  -1.7491  -0.9303  -0.1170
 8L1  C19  C   CR6   0   0.175  -3.0977  -1.2211  -0.3224
 8L1  C20  C   CR6   0  -0.129  -3.4566  -2.3921  -0.9859
 8L1  C21  C   CR16  0  -0.183  -2.4700  -3.2530  -1.4410
 8L1  C22  C   CR16  0  -0.358  -1.1373  -2.9588  -1.2355
 8L1  C24  C   CR5   0   0.006  -4.0924  -0.2685   0.1815
 8L1  C26  C   CR15  0  -0.527  -5.3616   1.2991   1.5249
 8L1  C27  C   CR5   0   0.054  -5.8154   1.0699   0.2654
 8L1  C29  C   CT    0   1.067  -7.0128   1.7056  -0.3511
 8L1  F1   F   F     0  -0.311  -6.6899   2.4029  -1.4465
 8L1  F2   F   F     0  -0.310  -7.9145   0.7929  -0.7279
 8L1  F3   F   F     0  -0.302  -7.6143   2.5422   0.4969
 8L1  N1   N   N     0  -0.143   7.8479   1.9089  -1.4044
 8L1  N3   N   NH1   0  -0.708   2.5853  -0.6598   0.2482
 8L1  N4   N   NH1   0  -0.798   0.6096  -1.5611  -0.4330
 8L1  N5   N   N     0  -0.366  -5.1020   0.1909  -0.4834
 8L1  O1   O   OH1   0  -0.549   8.8383   2.6561  -1.9653
 8L1  O2   O   O     0  -0.511   0.6201   0.1364   1.0936
 8L1  S    S   S2    0   0.294  -3.9688   0.3563   1.7931
 8L1  CL   CL  CL    0  -0.121  -5.1107  -2.8390  -1.2125
 8L1  H1   H   HCR6  0   0.261   4.4426  -2.2203   1.3470
 8L1  H2   H   HCR6  0   0.259   6.6802  -3.1374   0.9442
 8L1  H3   H   HCH3  0   0.264   9.8553  -0.4355  -1.4495
 8L1  H4   H   HCH3  0   0.274  10.3777   1.1819  -1.0000
 8L1  H5   H   HCH3  0   0.257   9.9096   0.0239   0.2438
 8L1  H6   H   HCR6  0   0.260   8.4419  -1.7485  -0.0446
 8L1  H7   H   HCR6  0   0.255   5.7224   1.5409  -0.2572
 8L1  H8   H   HCH3  0   0.248   2.3987   0.7473   2.6895
 8L1  H9   H   HCH3  0   0.234   3.4203  -0.6872   2.8215
 8L1  H10  H   HCH3  0   0.234   4.1474   0.9200   2.8357
 8L1  H11  H   HCH3  0   0.237   3.4574   1.7220  -0.7700
 8L1  H12  H   HCH3  0   0.256   2.2910   2.0267   0.5182
 8L1  H13  H   HCH3  0   0.234   3.9835   2.4114   0.7713
 8L1  H14  H   HCR6  0   0.290  -1.4852  -0.0078   0.3749
 8L1  H15  H   HCR6  0   0.289  -2.7420  -4.1664  -1.9516
 8L1  H16  H   HCR6  0   0.285  -0.3853  -3.6485  -1.5996
 8L1  H17  H   HCR5  0   0.329  -5.7615   1.9493   2.2868
 8L1  H18  H   HNH1  0   0.401   2.9680  -1.1950  -0.5158
 8L1  H19  H   HNH1  0   0.413   1.1975  -2.2268  -0.9108
 8L1  H20  H   HOH1  0   0.477   8.3753   3.4140  -2.3373
 8L1  C7   C   C     0   0.193   8.2511   0.8433  -0.8330

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
 8L1  CL   C20  single    1.728  0.020  1.728
 8L1  S    C26  aromatic  1.703  0.020  1.703
 8L1  S    C24  aromatic  1.733  0.020  1.733
 8L1  C20  C21  aromatic  1.386  0.020  1.386
 8L1  C20  C19  aromatic  1.393  0.020  1.393
 8L1  C21  C22  aromatic  1.380  0.020  1.380
 8L1  C26  C27  aromatic  1.358  0.020  1.358
 8L1  C24  C19  single    1.467  0.020  1.467
 8L1  C24  N5   aromatic  1.293  0.020  1.293
 8L1  C19  C18  aromatic  1.395  0.020  1.395
 8L1  C27  N5   aromatic  1.357  0.020  1.357
 8L1  C27  C29  single    1.489  0.020  1.489
 8L1  F3   C29  single    1.334  0.020  1.334
 8L1  C22  C17  aromatic  1.398  0.020  1.398
 8L1  F2   C29  single    1.337  0.020  1.337
 8L1  C29  F1   single    1.338  0.020  1.338
 8L1  C18  C17  aromatic  1.394  0.020  1.394
 8L1  C17  N4   single    1.387  0.020  1.387
 8L1  N4   C10  single    1.380  0.020  1.380
 8L1  C10  O2   double    1.221  0.020  1.221
 8L1  C10  N3   single    1.355  0.020  1.355
 8L1  N3   C11  single    1.469  0.020  1.469
 8L1  C12  C11  single    1.535  0.020  1.535
 8L1  C11  C13  single    1.529  0.020  1.529
 8L1  C11  C1   single    1.529  0.020  1.529
 8L1  O1   N1   single    1.362  0.020  1.362
 8L1  N1   C7   double    1.275  0.020  1.275
 8L1  C6   C1   aromatic  1.385  0.020  1.385
 8L1  C6   C5   aromatic  1.400  0.020  1.400
 8L1  C1   C2   aromatic  1.399  0.020  1.399
 8L1  C7   C5   single    1.482  0.020  1.482
 8L1  C7   C8   single    1.498  0.020  1.498
 8L1  C5   C4   aromatic  1.391  0.020  1.391
 8L1  C2   C3   aromatic  1.383  0.020  1.383
 8L1  C4   C3   aromatic  1.389  0.020  1.389
 8L1  C2   H1   single    0.930  0.020  1.080
 8L1  C3   H2   single    0.930  0.020  1.080
 8L1  C8   H3   single    0.970  0.020  1.090
 8L1  C8   H4   single    0.970  0.020  1.090
 8L1  C8   H5   single    0.970  0.020  1.090
 8L1  C4   H6   single    0.930  0.020  1.080
 8L1  C6   H7   single    0.930  0.020  1.080
 8L1  C12  H8   single    0.970  0.020  1.090
 8L1  C12  H9   single    0.970  0.020  1.090
 8L1  C12  H10  single    0.970  0.020  1.090
 8L1  C13  H11  single    0.970  0.020  1.090
 8L1  C13  H12  single    0.970  0.020  1.090
 8L1  C13  H13  single    0.970  0.020  1.090
 8L1  C18  H14  single    0.930  0.020  1.080
 8L1  C21  H15  single    0.930  0.020  1.080
 8L1  C22  H16  single    0.930  0.020  1.080
 8L1  C26  H17  single    0.930  0.020  1.080
 8L1  N3   H18  single    0.860  0.020  1.020
 8L1  N4   H19  single    0.860  0.020  1.020
 8L1  O1   H20  single    0.850  0.020  0.980

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
 8L1  C11  C1   C6   122.49  3.000
 8L1  C6   C1   C2   118.46  3.000
 8L1  C11  C1   C2   119.02  3.000
 8L1  H1   C2   C3   119.30  3.000
 8L1  H1   C2   C1   120.13  3.000
 8L1  C3   C2   C1   120.57  3.000
 8L1  H2   C3   C4   119.72  3.000
 8L1  H2   C3   C2   119.87  3.000
 8L1  C4   C3   C2   120.41  3.000
 8L1  H5   C8   H4   108.26  3.000
 8L1  H5   C8   H3   107.15  3.000
 8L1  H4   C8   H3   107.64  3.000
 8L1  H5   C8   C7   110.61  3.000
 8L1  H4   C8   C7   112.40  3.000
 8L1  H3   C8   C7   110.58  3.000
 8L1  H6   C4   C5   120.75  3.000
 8L1  H6   C4   C3   119.10  3.000
 8L1  C5   C4   C3   120.14  3.000
 8L1  C6   C5   C4   118.74  3.000
 8L1  C4   C5   C7   120.37  3.000
 8L1  C6   C5   C7   120.88  3.000
 8L1  H7   C6   C5   117.94  3.000
 8L1  H7   C6   C1   120.39  3.000
 8L1  C5   C6   C1   121.68  3.000
 8L1  O2   C10  N4   122.61  3.000
 8L1  O2   C10  N3   124.75  3.000
 8L1  N4   C10  N3   112.64  3.000
 8L1  N3   C11  C13  110.33  3.000
 8L1  C13  C11  C12  109.53  3.000
 8L1  N3   C11  C12  111.45  3.000
 8L1  C13  C11  C1   112.67  3.000
 8L1  C12  C11  C1   107.50  3.000
 8L1  N3   C11  C1   105.29  3.000
 8L1  H10  C12  H9   108.03  3.000
 8L1  H10  C12  H8   108.18  3.000
 8L1  H9   C12  H8   108.46  3.000
 8L1  H10  C12  C11  109.24  3.000
 8L1  H9   C12  C11  111.23  3.000
 8L1  H8   C12  C11  111.60  3.000
 8L1  H13  C13  H12  107.22  3.000
 8L1  H13  C13  H11  108.35  3.000
 8L1  H12  C13  H11  108.11  3.000
 8L1  H13  C13  C11  111.32  3.000
 8L1  H12  C13  C11  109.97  3.000
 8L1  H11  C13  C11  111.71  3.000
 8L1  N4   C17  C22  117.19  3.000
 8L1  N4   C17  C18  124.59  3.000
 8L1  C22  C17  C18  118.19  3.000
 8L1  H14  C18  C19  118.83  3.000
 8L1  H14  C18  C17  120.10  3.000
 8L1  C19  C18  C17  121.05  3.000
 8L1  C24  C19  C20  122.34  3.000
 8L1  C24  C19  C18  118.02  3.000
 8L1  C20  C19  C18  119.64  3.000
 8L1  CL   C20  C21  118.52  3.000
 8L1  C21  C20  C19  119.67  3.000
 8L1  CL   C20  C19  121.76  3.000
 8L1  H15  C21  C22  119.56  3.000
 8L1  H15  C21  C20  120.04  3.000
 8L1  C22  C21  C20  120.40  3.000
 8L1  H16  C22  C21  118.97  3.000
 8L1  H16  C22  C17  119.97  3.000
 8L1  C21  C22  C17  121.05  3.000
 8L1  S    C24  N5   113.94  3.000
 8L1  N5   C24  C19  125.70  3.000
 8L1  S    C24  C19  120.35  3.000
 8L1  H17  C26  S    121.71  3.000
 8L1  H17  C26  C27  129.27  3.000
 8L1  S    C26  C27  109.01  3.000
 8L1  N5   C27  C29  118.08  3.000
 8L1  C29  C27  C26  125.48  3.000
 8L1  N5   C27  C26  116.45  3.000
 8L1  F3   C29  F2   107.64  3.000
 8L1  F2   C29  F1   106.72  3.000
 8L1  F3   C29  F1   107.60  3.000
 8L1  F1   C29  C27  111.55  3.000
 8L1  F2   C29  C27  111.56  3.000
 8L1  F3   C29  C27  111.53  3.000
 8L1  O1   N1   C7   114.42  3.000
 8L1  H18  N3   C11  115.04  3.000
 8L1  H18  N3   C10  117.16  3.000
 8L1  C11  N3   C10  125.41  3.000
 8L1  H19  N4   C17  114.56  3.000
 8L1  H19  N4   C10  117.21  3.000
 8L1  C17  N4   C10  127.93  3.000
 8L1  C27  N5   C24  110.90  3.000
 8L1  H20  O1   N1   103.96  3.000
 8L1  C26  S    C24   89.70  3.000
 8L1  N1   C7   C5   115.81  3.000
 8L1  C5   C7   C8   118.90  3.000
 8L1  N1   C7   C8   125.28  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
 8L1  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 8L1  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 8L1  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 8L1  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 8L1  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 8L1  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 8L1  CONST_07  C20  C21  C22  C17    0.00   0.0  0
 8L1  CONST_08  C20  C19  C18  C17    0.00   0.0  0
 8L1  CONST_09  C24  C19  C18  C17  180.00   0.0  0
 8L1  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 8L1  CONST_13  C21  C22  C17  C18    0.00   0.0  0
 8L1  CONST_14  C22  C21  C20  C19    0.00   0.0  0
 8L1  CONST_15  C26  S    C24  C19  180.00   0.0  0
 8L1  CONST_16  C27  N5   C24  C19  180.00   0.0  0
 8L1  CONST_17  C22  C17  C18  C19    0.00   0.0  0
 8L1  CONST_20  C24  C19  C20  C21  180.00   0.0  0
 8L1  CONST_21  C27  C26  S    C24    0.00   0.0  0
 8L1  CONST_22  C26  C27  N5   C24    0.00   0.0  0
 8L1  CONST_23  N5   C24  S    C26    0.00   0.0  0
 8L1  CONST_24  S    C24  N5   C27    0.00   0.0  0
 8L1  CONST_25  S    C26  C27  N5     0.00   0.0  0
 8L1  CONST_26  C7   C5   C6   C1   180.00   0.0  0
 8L1  CONST_27  C11  C1   C2   C3   180.00   0.0  0
 8L1  CONST_28  C7   C5   C4   C3   180.00   0.0  0
 8L1  CONST_29  C11  C1   C6   C5   180.00   0.0  0
 8L1  CONST_30  CL   C20  C19  C18  180.00   0.0  0
 8L1  CONST_31  N4   C17  C18  C19  180.00   0.0  0
 8L1  CONST_32  N4   C17  C22  C21  180.00   0.0  0
 8L1  CONST_33  CL   C20  C21  C22  180.00   0.0  0
 8L1  CONST_34  CL   C20  C19  C24    0.00   0.0  0
 8L1  CONST_35  C29  C27  N5   C24  180.00   0.0  0
 8L1  CONST_36  S    C26  C27  C29  180.00   0.0  0
 8L1  CONST_37  H2   C3   C2   C1   180.00   0.0  0
 8L1  CONST_38  H7   C6   C1   C2   180.00   0.0  0
 8L1  CONST_39  H6   C4   C3   C2   180.00   0.0  0
 8L1  CONST_40  H1   C2   C3   C4   180.00   0.0  0
 8L1  CONST_41  H15  C21  C22  C17  180.00   0.0  0
 8L1  CONST_42  H16  C22  C17  C18  180.00   0.0  0
 8L1  CONST_43  H14  C18  C19  C20  180.00   0.0  0
 8L1  CONST_44  H17  C26  S    C24  180.00   0.0  0
 8L1  CONST_45  C22  C17  N4   C10  180.00   0.0  0
 8L1  CONST_46  C18  C17  N4   C10    0.00   0.0  0
 8L1  CONST_47  H19  N4   C17  C18  180.00   0.0  0
 8L1  CONST_48  O2   C10  N4   C17    0.00   0.0  0
 8L1  CONST_49  N3   C10  N4   C17  180.00   0.0  0
 8L1  CONST_50  O2   C10  N3   C11    0.00   0.0  0
 8L1  CONST_51  N4   C10  N3   C11  180.00   0.0  0
 8L1  CONST_52  H18  N3   C10  O2   180.00   0.0  0
 8L1  Var_01    N3   C11  C1   C2   -53.21  30.0  3
 8L1  Var_02    C6   C5   C7   C8   165.07  30.0  2
 8L1  Var_03    F3   C29  C27  C26   -0.46  30.0  2
 8L1  Var_04    C10  N3   C11  C1   174.08  30.0  1
 8L1  Var_05    H8   C12  C11  C1   176.95  30.0  3
 8L1  Var_06    H11  C13  C11  C1    57.99  30.0  3
 8L1  Var_07    H3   C8   C7   C5    74.49  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
 8L1  plan-1  C19  0.020
 8L1  plan-1  C24  0.020
 8L1  plan-1  C26  0.020
 8L1  plan-1  C27  0.020
 8L1  plan-1  C29  0.020
 8L1  plan-1  N5   0.020
 8L1  plan-1  S    0.020
 8L1  plan-1  H17  0.020
 8L1  plan-2  C8   0.020
 8L1  plan-2  C5   0.020
 8L1  plan-2  N1   0.020
 8L1  plan-2  O1   0.020
 8L1  plan-2  C7   0.020
 8L1  plan-3  C1   0.020
 8L1  plan-3  C2   0.020
 8L1  plan-3  C3   0.020
 8L1  plan-3  C4   0.020
 8L1  plan-3  C5   0.020
 8L1  plan-3  C6   0.020
 8L1  plan-3  C11  0.020
 8L1  plan-3  H1   0.020
 8L1  plan-3  H2   0.020
 8L1  plan-3  H6   0.020
 8L1  plan-3  H7   0.020
 8L1  plan-3  C7   0.020
 8L1  plan-4  C17  0.020
 8L1  plan-4  C18  0.020
 8L1  plan-4  C19  0.020
 8L1  plan-4  C20  0.020
 8L1  plan-4  C21  0.020
 8L1  plan-4  C22  0.020
 8L1  plan-4  C24  0.020
 8L1  plan-4  N4   0.020
 8L1  plan-4  CL   0.020
 8L1  plan-4  H14  0.020
 8L1  plan-4  H15  0.020
 8L1  plan-4  H16  0.020
 8L1  plan-5  C10  0.020
 8L1  plan-5  C11  0.020
 8L1  plan-5  C17  0.020
 8L1  plan-5  N3   0.020
 8L1  plan-5  N4   0.020
 8L1  plan-5  O2   0.020
 8L1  plan-5  H18  0.020
 8L1  plan-5  H19  0.020

