# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:28:15 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3
#
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
 0KW  0KW  N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide  ligand  54  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0KW
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
 0KW  C01  C   CR6   0  -0.054   6.8828   1.5293  -0.1690
 0KW  C02  C   CR16  0  -0.200   6.0774   1.3340   0.9396
 0KW  C03  C   CR16  0  -0.313   4.7748   0.8824   0.7858
 0KW  C04  C   CR6   0   0.391   4.2752   0.6243  -0.4904
 0KW  C05  C   CR16  0  -0.347   5.1016   0.8257  -1.5974
 0KW  C06  C   CR16  0  -0.200   6.3992   1.2763  -1.4435
 0KW  CL1  CL  CL    0  -0.128   8.5081   2.0931   0.0355
 0KW  N08  N   NH1   0  -0.736   2.9823   0.1644  -0.7483
 0KW  C09  C   C     0   0.440   1.9688  -0.0417   0.1047
 0KW  C10  C   C     0   0.466   0.7117  -0.5495  -0.6237
 0KW  N11  N   NH1   0  -0.615  -0.3162  -0.7400   0.1986
 0KW  O12  O   O     0  -0.465   0.7186  -0.7424  -1.8285
 0KW  O13  O   O     0  -0.445   1.9765   0.1305   1.3088
 0KW  C14  C   CH1   0  -0.199  -1.6188  -1.1957  -0.2251
 0KW  C15  C   CH1   0  -0.053  -1.9777  -2.5375   0.4346
 0KW  C16  C   CR5   0   0.106  -2.6425  -0.1468   0.1071
 0KW  C17  C   CH2   0  -0.430  -0.9474  -3.6260   0.1345
 0KW  C18  C   CH2   0  -0.441  -1.3881  -4.9517   0.7518
 0KW  C19  C   CH2   0  -0.440  -2.8041  -5.3148   0.3189
 0KW  C20  C   CH2   0  -0.312  -3.7583  -4.1593   0.6039
 0KW  N21  N   NH1   0  -0.583  -3.3256  -2.8935   0.0285
 0KW  N22  N   N     0  -0.404  -2.7294   0.4109   1.2676
 0KW  C23  C   CR5   0   0.307  -3.7454   1.3303   1.3203
 0KW  C24  C   CR5   0  -0.272  -4.4563   1.4695   0.1634
 0KW  S25  S   S2    0   0.235  -3.8004   0.4087  -1.0304
 0KW  C26  C   CH3   0  -0.731  -3.9675   2.0872   2.5865
 0KW  C27  C   CH2   0  -0.541  -5.5810   2.3969  -0.1582
 0KW  C28  C   CH2   0  -0.124  -5.0830   3.6637  -0.8440
 0KW  O29  O   OH1   0  -0.669  -6.1948   4.4826  -1.1203
 0KW  H1   H   HCR6  0   0.285   6.4553   1.5301   1.9336
 0KW  H2   H   HCR6  0   0.292   4.1704   0.7382   1.6661
 0KW  H3   H   HCR6  0   0.286   4.7277   0.6298  -2.5949
 0KW  H4   H   HCR6  0   0.286   7.0231   1.4278  -2.3136
 0KW  H5   H   HNH1  0   0.426   2.7648  -0.0289  -1.7176
 0KW  H6   H   HNH1  0   0.415  -0.1900  -0.5096   1.1746
 0KW  H7   H   HCH1  0   0.282  -1.5802  -1.3403  -1.3074
 0KW  H8   H   HCH1  0   0.231  -2.0012  -2.3744   1.5202
 0KW  H9   H   HCH2  0   0.216  -0.8460  -3.7378  -0.9514
 0KW  H10  H   HCH2  0   0.235   0.0350  -3.3450   0.5196
 0KW  H12  H   HCH2  0   0.235  -0.6864  -5.7432   0.4803
 0KW  H11  H   HCH2  0   0.215  -1.3533  -4.8661   1.8434
 0KW  H13  H   HCH2  0   0.214  -2.8167  -5.5363  -0.7537
 0KW  H14  H   HCH2  0   0.228  -3.1456  -6.2179   0.8313
 0KW  H16  H   HCH2  0   0.237  -4.7590  -4.3826   0.2290
 0KW  H15  H   HCH2  0   0.217  -3.8535  -4.0240   1.6868
 0KW  H17  H   HNH1  0   0.337  -3.3582  -2.9717  -0.9837
 0KW  H20  H   HCH3  0   0.251  -4.0319   1.4097   3.4383
 0KW  H19  H   HCH3  0   0.251  -3.1405   2.7735   2.7777
 0KW  H21  H   HCH3  0   0.245  -4.8821   2.6754   2.5529
 0KW  H22  H   HCH2  0   0.261  -6.3135   1.8994  -0.7986
 0KW  H23  H   HCH2  0   0.260  -6.1010   2.6649   0.7643
 0KW  H25  H   HCH2  0   0.201  -4.3605   4.1634  -0.1860
 0KW  H24  H   HCH2  0   0.195  -4.5440   3.3892  -1.7602
 0KW  H26  H   HOH1  0   0.456  -5.8802   5.2812  -1.5536

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
 0KW  C19  C20  single    1.525  0.020  1.525
 0KW  C19  C18  single    1.525  0.020  1.525
 0KW  C20  N21  single    1.456  0.020  1.456
 0KW  O29  C28  single    1.408  0.020  1.408
 0KW  C26  C23  single    1.492  0.020  1.492
 0KW  C18  C17  single    1.527  0.020  1.527
 0KW  C27  C28  single    1.524  0.020  1.524
 0KW  C27  C24  single    1.493  0.020  1.493
 0KW  C23  C24  aromatic  1.365  0.020  1.365
 0KW  C23  N22  aromatic  1.371  0.020  1.371
 0KW  C24  S25  aromatic  1.726  0.020  1.726
 0KW  N21  C15  single    1.452  0.020  1.452
 0KW  N22  C16  aromatic  1.291  0.020  1.291
 0KW  C15  C17  single    1.529  0.020  1.529
 0KW  C15  C14  single    1.538  0.020  1.538
 0KW  S25  C16  aromatic  1.716  0.020  1.716
 0KW  C16  C14  single    1.503  0.020  1.503
 0KW  C14  N11  single    1.444  0.020  1.444
 0KW  N11  C10  single    1.330  0.020  1.330
 0KW  C10  O12  double    1.220  0.020  1.220
 0KW  C10  C09  single    1.539  0.020  1.539
 0KW  O13  C09  double    1.216  0.020  1.216
 0KW  C09  N08  single    1.341  0.020  1.341
 0KW  N08  C04  single    1.396  0.020  1.396
 0KW  C03  C04  aromatic  1.395  0.020  1.395
 0KW  C03  C02  aromatic  1.387  0.020  1.387
 0KW  C04  C05  aromatic  1.396  0.020  1.396
 0KW  C02  C01  aromatic  1.384  0.020  1.384
 0KW  C05  C06  aromatic  1.382  0.020  1.382
 0KW  C01  C06  aromatic  1.386  0.020  1.386
 0KW  C01  CL1  single    1.732  0.020  1.732
 0KW  C02  H1   single    0.930  0.020  1.080
 0KW  C03  H2   single    0.930  0.020  1.080
 0KW  C05  H3   single    0.930  0.020  1.080
 0KW  C06  H4   single    0.930  0.020  1.080
 0KW  N08  H5   single    0.860  0.020  1.020
 0KW  N11  H6   single    0.860  0.020  1.020
 0KW  C14  H7   single    0.970  0.020  1.090
 0KW  C15  H8   single    0.970  0.020  1.090
 0KW  C17  H9   single    0.970  0.020  1.090
 0KW  C17  H10  single    0.970  0.020  1.090
 0KW  C18  H12  single    0.970  0.020  1.090
 0KW  C18  H11  single    0.970  0.020  1.090
 0KW  C19  H13  single    0.970  0.020  1.090
 0KW  C19  H14  single    0.970  0.020  1.090
 0KW  C20  H16  single    0.970  0.020  1.090
 0KW  C20  H15  single    0.970  0.020  1.090
 0KW  N21  H17  single    0.890  0.020  1.040
 0KW  C26  H20  single    0.970  0.020  1.090
 0KW  C26  H19  single    0.970  0.020  1.090
 0KW  C26  H21  single    0.970  0.020  1.090
 0KW  C27  H22  single    0.970  0.020  1.090
 0KW  C27  H23  single    0.970  0.020  1.090
 0KW  C28  H25  single    0.970  0.020  1.090
 0KW  C28  H24  single    0.970  0.020  1.090
 0KW  O29  H26  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
 0KW  CL1  C01  C06  119.68  3.000
 0KW  CL1  C01  C02  119.82  3.000
 0KW  C06  C01  C02  120.50  3.000
 0KW  H1   C02  C03  119.28  3.000
 0KW  H1   C02  C01  120.48  3.000
 0KW  C03  C02  C01  120.24  3.000
 0KW  H2   C03  C04  121.46  3.000
 0KW  H2   C03  C02  118.67  3.000
 0KW  C04  C03  C02  119.87  3.000
 0KW  N08  C04  C05  116.69  3.000
 0KW  C05  C04  C03  119.14  3.000
 0KW  N08  C04  C03  124.17  3.000
 0KW  H3   C05  C06  119.05  3.000
 0KW  H3   C05  C04  119.99  3.000
 0KW  C06  C05  C04  120.96  3.000
 0KW  H4   C06  C05  119.86  3.000
 0KW  H4   C06  C01  120.85  3.000
 0KW  C05  C06  C01  119.29  3.000
 0KW  H5   N08  C09  114.68  3.000
 0KW  H5   N08  C04  116.03  3.000
 0KW  C09  N08  C04  129.28  3.000
 0KW  O13  C09  C10  121.36  3.000
 0KW  O13  C09  N08  127.11  3.000
 0KW  C10  C09  N08  111.53  3.000
 0KW  O12  C10  N11  126.31  3.000
 0KW  O12  C10  C09  120.99  3.000
 0KW  N11  C10  C09  112.70  3.000
 0KW  H6   N11  C14  117.90  3.000
 0KW  H6   N11  C10  117.90  3.000
 0KW  C14  N11  C10  124.14  3.000
 0KW  H7   C14  C16  109.60  3.000
 0KW  H7   C14  C15  108.53  3.000
 0KW  C16  C14  C15  110.81  3.000
 0KW  H7   C14  N11  107.49  3.000
 0KW  C16  C14  N11  109.23  3.000
 0KW  C15  C14  N11  111.11  3.000
 0KW  H8   C15  N21  107.04  3.000
 0KW  H8   C15  C17  108.32  3.000
 0KW  N21  C15  C17  113.34  3.000
 0KW  H8   C15  C14  107.43  3.000
 0KW  C17  C15  C14  112.33  3.000
 0KW  N21  C15  C14  108.10  3.000
 0KW  S25  C16  N22  114.26  3.000
 0KW  S25  C16  C14  122.63  3.000
 0KW  N22  C16  C14  123.12  3.000
 0KW  H10  C17  H9   107.00  3.000
 0KW  H10  C17  C18  109.91  3.000
 0KW  H9   C17  C18  109.78  3.000
 0KW  H10  C17  C15  110.72  3.000
 0KW  H9   C17  C15  109.23  3.000
 0KW  C18  C17  C15  110.14  3.000
 0KW  H11  C18  H12  106.49  3.000
 0KW  H11  C18  C19  109.33  3.000
 0KW  H12  C18  C19  110.71  3.000
 0KW  H11  C18  C17  109.01  3.000
 0KW  H12  C18  C17  110.07  3.000
 0KW  C19  C18  C17  111.10  3.000
 0KW  H14  C19  H13  106.77  3.000
 0KW  H14  C19  C20  110.05  3.000
 0KW  H13  C19  C20  109.21  3.000
 0KW  H14  C19  C18  110.72  3.000
 0KW  H13  C19  C18  109.68  3.000
 0KW  C20  C19  C18  110.33  3.000
 0KW  H15  C20  H16  106.57  3.000
 0KW  H15  C20  N21  108.00  3.000
 0KW  H16  C20  N21  108.33  3.000
 0KW  H15  C20  C19  109.43  3.000
 0KW  H16  C20  C19  110.75  3.000
 0KW  N21  C20  C19  113.50  3.000
 0KW  H17  N21  C20  108.51  3.000
 0KW  H17  N21  C15  109.11  3.000
 0KW  C20  N21  C15  112.24  3.000
 0KW  C23  N22  C16  111.98  3.000
 0KW  C26  C23  C24  126.16  3.000
 0KW  C24  C23  N22  114.94  3.000
 0KW  C26  C23  N22  118.89  3.000
 0KW  C27  C24  S25  121.26  3.000
 0KW  S25  C24  C23  109.00  3.000
 0KW  C27  C24  C23  129.67  3.000
 0KW  C24  S25  C16   89.82  3.000
 0KW  H21  C26  H19  107.61  3.000
 0KW  H21  C26  H20  108.08  3.000
 0KW  H19  C26  H20  107.37  3.000
 0KW  H21  C26  C23  111.92  3.000
 0KW  H19  C26  C23  110.79  3.000
 0KW  H20  C26  C23  110.89  3.000
 0KW  H23  C27  H22  106.71  3.000
 0KW  H23  C27  C28  109.37  3.000
 0KW  H22  C27  C28  109.50  3.000
 0KW  H23  C27  C24  109.21  3.000
 0KW  H22  C27  C24  110.39  3.000
 0KW  C28  C27  C24  111.53  3.000
 0KW  H24  C28  H25  106.92  3.000
 0KW  H24  C28  O29  111.67  3.000
 0KW  H25  C28  O29  111.87  3.000
 0KW  H24  C28  C27  109.16  3.000
 0KW  H25  C28  C27  108.89  3.000
 0KW  O29  C28  C27  108.28  3.000
 0KW  H26  O29  C28  108.25  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
 0KW  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 0KW  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 0KW  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 0KW  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 0KW  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 0KW  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 0KW  CONST_07  C24  C23  N22  C16    0.00   0.0  0
 0KW  CONST_08  C23  C24  S25  C16    0.00   0.0  0
 0KW  CONST_09  S25  C24  C23  N22    0.00   0.0  0
 0KW  CONST_10  C24  S25  C16  N22    0.00   0.0  0
 0KW  CONST_11  S25  C16  N22  C23    0.00   0.0  0
 0KW  CONST_12  N08  C04  C03  C02  180.00   0.0  0
 0KW  CONST_13  CL1  C01  C02  C03  180.00   0.0  0
 0KW  CONST_14  CL1  C01  C06  C05  180.00   0.0  0
 0KW  CONST_15  N08  C04  C05  C06  180.00   0.0  0
 0KW  CONST_16  C23  N22  C16  C14  180.00   0.0  0
 0KW  CONST_17  C24  S25  C16  C14  180.00   0.0  0
 0KW  CONST_18  C26  C23  N22  C16  180.00   0.0  0
 0KW  CONST_19  C27  C24  S25  C16  180.00   0.0  0
 0KW  CONST_20  C27  C24  C23  N22  180.00   0.0  0
 0KW  CONST_21  C26  C23  C24  S25  180.00   0.0  0
 0KW  CONST_22  H2   C03  C02  C01  180.00   0.0  0
 0KW  CONST_23  H3   C05  C06  C01  180.00   0.0  0
 0KW  CONST_24  H4   C06  C01  C02  180.00   0.0  0
 0KW  CONST_25  H1   C02  C03  C04  180.00   0.0  0
 0KW  CONST_26  C09  N08  C04  C03    0.00   0.0  0
 0KW  CONST_27  C09  N08  C04  C05  180.00   0.0  0
 0KW  CONST_28  H5   N08  C04  C03  180.00   0.0  0
 0KW  CONST_29  C10  C09  N08  C04  180.00   0.0  0
 0KW  CONST_30  O13  C09  N08  C04    0.00   0.0  0
 0KW  CONST_31  N11  C10  C09  N08  180.00   0.0  0
 0KW  CONST_32  C14  N11  C10  C09  180.00   0.0  0
 0KW  CONST_33  O13  C09  C10  N11    0.00   0.0  0
 0KW  CONST_34  C14  N11  C10  O12    0.00   0.0  0
 0KW  CONST_35  H6   N11  C10  C09    0.00   0.0  0
 0KW  Var_01    C19  C20  N21  C15  -54.45  30.0  1
 0KW  Var_02    C19  C18  C17  C15   53.20  30.0  1
 0KW  Var_03    C20  C19  C18  C17  -52.99  30.0  1
 0KW  Var_04    N21  C20  C19  C18   53.68  30.0  1
 0KW  Var_05    C28  C27  C24  C23   94.94  30.0  2
 0KW  Var_06    H20  C26  C23  N22  -50.97  30.0  2
 0KW  Var_07    O29  C28  C27  C24  179.75  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0KW  chir_01  C14  C15  C16  N11  negativ
 0KW  chir_02  C15  N21  C17  C14  negativ

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
 0KW  plan-1  C14  0.020
 0KW  plan-1  C16  0.020
 0KW  plan-1  N22  0.020
 0KW  plan-1  C23  0.020
 0KW  plan-1  C24  0.020
 0KW  plan-1  S25  0.020
 0KW  plan-1  C26  0.020
 0KW  plan-1  C27  0.020
 0KW  plan-2  C01  0.020
 0KW  plan-2  C02  0.020
 0KW  plan-2  C03  0.020
 0KW  plan-2  C04  0.020
 0KW  plan-2  C05  0.020
 0KW  plan-2  C06  0.020
 0KW  plan-2  CL1  0.020
 0KW  plan-2  N08  0.020
 0KW  plan-2  H1   0.020
 0KW  plan-2  H2   0.020
 0KW  plan-2  H3   0.020
 0KW  plan-2  H4   0.020
 0KW  plan-3  C04  0.020
 0KW  plan-3  N08  0.020
 0KW  plan-3  C09  0.020
 0KW  plan-3  C10  0.020
 0KW  plan-3  N11  0.020
 0KW  plan-3  O12  0.020
 0KW  plan-3  O13  0.020
 0KW  plan-3  C14  0.020
 0KW  plan-3  H5   0.020
 0KW  plan-3  H6   0.020

