# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 23:13:45 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl
#
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
 KUW  KUW  '2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid'  ligand  62  35  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KUW
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
 KUW  C1   C   CH3   0  -0.654  -5.1980   2.8849   1.9895
 KUW  C2   C   CH1   0  -0.113  -5.7444   1.9305   0.9376
 KUW  C3   C   CH3   0  -0.647  -6.5051   2.6313  -0.1777
 KUW  C7   C   CR5   0   0.325  -2.7007   0.2801  -0.5908
 KUW  C8   C   CR5   0  -0.345  -3.2451  -0.8862  -0.1616
 KUW  C9   C   CR6   0   0.067  -2.7556  -2.2538  -0.3500
 KUW  C10  C   CR16  0  -0.287  -2.5488  -3.1043   0.7380
 KUW  C11  C   CR16  0  -0.238  -2.0709  -4.3903   0.5373
 KUW  C12  C   CR16  0  -0.255  -1.7847  -4.8396  -0.7456
 KUW  C13  C   CR16  0  -0.236  -1.9880  -3.9999  -1.8324
 KUW  C14  C   CR16  0  -0.307  -2.4795  -2.7176  -1.6382
 KUW  O17  O   OS    0  -0.632  -5.8889  -1.1513  -0.0732
 KUW  N18  N   NH1   0  -0.677  -1.5524   0.3930  -1.2688
 KUW  C19  C   CH1   0  -0.112  -0.7310   1.5869  -1.4780
 KUW  C20  C   CH2   0  -0.450  -0.1484   2.1233  -0.1700
 KUW  C21  C   CH2   0  -0.309   0.8937   1.1811   0.4021
 KUW  C24  C   CH2   0  -0.472   0.4106   1.2240  -2.4243
 KUW  N26  N   N     0  -0.439   3.6010  -0.7026  -0.4598
 KUW  C27  C   CR16  0  -0.092   4.7587  -1.1724  -0.0124
 KUW  C33  C   CR16  0  -0.118   5.1499   0.7699   1.2710
 KUW  C34  C   CR6   0  -0.162   3.9660   1.2738   0.7804
 KUW  N4   N   NR5   0  -0.707  -4.6814   1.0663   0.3986
 KUW  C5   C   CR5   0   0.629  -3.5700   1.4754  -0.2697
 KUW  O6   O   O     0  -0.413  -3.3260   2.6188  -0.5690
 KUW  S15  S   S     0   1.423  -4.7518  -0.5998   0.6432
 KUW  O16  O   OS    0  -0.634  -4.6991  -0.8735   2.0708
 KUW  N22  N   NT    0  -0.485   1.9637   0.9583  -0.5686
 KUW  C23  C   CH2   0  -0.308   1.4684   0.3330  -1.7821
 KUW  C25  C   CR6   0   0.527   3.1705   0.4895  -0.0763
 KUW  C28  C   CR6   0   0.029   5.5715  -0.4982   0.8804
 KUW  C29  C   CH2   0  -0.691   6.8487  -1.0887   1.3853
 KUW  O31  O   OH1   0  -0.592   9.1851  -1.0192   1.2266
 KUW  O32  O   O     0  -0.430   8.0600   0.4224  -0.0535
 KUW  H1   H   HCH3  0   0.244  -4.6395   2.3448   2.7536
 KUW  H2   H   HCH3  0   0.240  -4.5501   3.6434   1.5533
 KUW  H3   H   HCH3  0   0.246  -6.0301   3.3922   2.4765
 KUW  H4   H   HCH1  0   0.269  -6.4398   1.2525   1.4386
 KUW  H5   H   HCH3  0   0.240  -5.8789   3.3470  -0.7071
 KUW  H6   H   HCH3  0   0.242  -6.9000   1.9122  -0.8949
 KUW  H7   H   HCH3  0   0.244  -7.3473   3.1747   0.2507
 KUW  H8   H   HCR6  0   0.264  -2.7461  -2.7563   1.7432
 KUW  H9   H   HCR6  0   0.265  -1.9141  -5.0408   1.3875
 KUW  H10  H   HCR6  0   0.265  -1.4056  -5.8415  -0.8984
 KUW  H11  H   HCR6  0   0.266  -1.7742  -4.3453  -2.8351
 KUW  H12  H   HCR6  0   0.273  -2.6662  -2.0791  -2.4933
 KUW  H13  H   HNH1  0   0.391  -1.0818  -0.4875  -1.4222
 KUW  H14  H   HCH1  0   0.280  -1.3420   2.3513  -1.9526
 KUW  H15  H   HCH2  0   0.245   0.3148   3.0935  -0.3666
 KUW  H16  H   HCH2  0   0.250  -0.9314   2.2901   0.5706
 KUW  H17  H   HCH2  0   0.260   1.2941   1.5996   1.3221
 KUW  H18  H   HCH2  0   0.223   0.4328   0.2203   0.6762
 KUW  H19  H   HCH2  0   0.260   0.0230   0.7395  -3.3234
 KUW  H20  H   HCH2  0   0.258   0.8839   2.1548  -2.7426
 KUW  H21  H   HCR6  0   0.263   5.0488  -2.1518  -0.3793
 KUW  H22  H   HCR6  0   0.287   5.7546   1.3703   1.9391
 KUW  H23  H   HCH2  0   0.209   1.0770  -0.6770  -1.5861
 KUW  H24  H   HCH2  0   0.264   2.2913   0.2032  -2.4839
 KUW  H25  H   HCH2  0   0.309   6.8771  -2.1648   1.1945
 KUW  H26  H   HCH2  0   0.310   6.9265  -0.9787   2.4710
 KUW  H27  H   HOH1  0   0.483   9.9604  -0.6084   0.8154
 KUW  CL1  CL  CL    0  -0.103   3.5265   2.9026   1.1636
 KUW  C30  C   C     0   0.558   8.0732  -0.4640   0.7602

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
 KUW  C3   C2   single    1.521  0.020  1.521
 KUW  C2   C1   single    1.522  0.020  1.522
 KUW  C2   N4   single    1.472  0.020  1.472
 KUW  O17  S15  double    1.453  0.020  1.453
 KUW  N4   C5   single    1.360  0.020  1.360
 KUW  N4   S15  single    1.685  0.020  1.685
 KUW  O6   C5   double    1.207  0.020  1.207
 KUW  C5   C7   single    1.512  0.020  1.512
 KUW  S15  O16  double    1.455  0.020  1.455
 KUW  S15  C8   single    1.732  0.020  1.732
 KUW  C7   C8   double    1.357  0.020  1.357
 KUW  C7   N18  single    1.338  0.020  1.338
 KUW  C8   C9   single    1.465  0.020  1.465
 KUW  C14  C9   aromatic  1.397  0.020  1.397
 KUW  C14  C13  aromatic  1.387  0.020  1.387
 KUW  N18  C19  single    1.464  0.020  1.464
 KUW  C20  C19  single    1.529  0.020  1.529
 KUW  C20  C21  single    1.517  0.020  1.517
 KUW  C9   C10  aromatic  1.396  0.020  1.396
 KUW  C13  C12  aromatic  1.388  0.020  1.388
 KUW  C19  C24  single    1.527  0.020  1.527
 KUW  C21  N22  single    1.462  0.020  1.462
 KUW  C24  C23  single    1.525  0.020  1.525
 KUW  C10  C11  aromatic  1.387  0.020  1.387
 KUW  N22  C25  single    1.385  0.020  1.385
 KUW  N22  C23  single    1.452  0.020  1.452
 KUW  C12  C11  aromatic  1.389  0.020  1.389
 KUW  C25  N26  aromatic  1.324  0.020  1.324
 KUW  C25  C34  aromatic  1.408  0.020  1.408
 KUW  N26  C27  aromatic  1.327  0.020  1.327
 KUW  CL1  C34  single    1.730  0.020  1.730
 KUW  C34  C33  aromatic  1.377  0.020  1.377
 KUW  C27  C28  aromatic  1.383  0.020  1.383
 KUW  C33  C28  aromatic  1.392  0.020  1.392
 KUW  C28  C29  single    1.495  0.020  1.495
 KUW  C29  C30  single    1.510  0.020  1.510
 KUW  C30  O32  double    1.203  0.020  1.203
 KUW  C30  O31  single    1.327  0.020  1.327
 KUW  C1   H1   single    0.970  0.020  1.090
 KUW  C1   H2   single    0.970  0.020  1.090
 KUW  C1   H3   single    0.970  0.020  1.090
 KUW  C2   H4   single    0.970  0.020  1.090
 KUW  C3   H5   single    0.970  0.020  1.090
 KUW  C3   H6   single    0.970  0.020  1.090
 KUW  C3   H7   single    0.970  0.020  1.090
 KUW  C10  H8   single    0.930  0.020  1.080
 KUW  C11  H9   single    0.930  0.020  1.080
 KUW  C12  H10  single    0.930  0.020  1.080
 KUW  C13  H11  single    0.930  0.020  1.080
 KUW  C14  H12  single    0.930  0.020  1.080
 KUW  N18  H13  single    0.860  0.020  1.020
 KUW  C19  H14  single    0.970  0.020  1.090
 KUW  C20  H15  single    0.970  0.020  1.090
 KUW  C20  H16  single    0.970  0.020  1.090
 KUW  C21  H17  single    0.970  0.020  1.090
 KUW  C21  H18  single    0.970  0.020  1.090
 KUW  C24  H19  single    0.970  0.020  1.090
 KUW  C24  H20  single    0.970  0.020  1.090
 KUW  C27  H21  single    0.930  0.020  1.080
 KUW  C33  H22  single    0.930  0.020  1.080
 KUW  C23  H23  single    0.970  0.020  1.090
 KUW  C23  H24  single    0.970  0.020  1.090
 KUW  C29  H25  single    0.970  0.020  1.090
 KUW  C29  H26  single    0.970  0.020  1.090
 KUW  O31  H27  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
 KUW  H3   C1   H2   108.01  3.000
 KUW  H3   C1   H1   107.99  3.000
 KUW  H2   C1   H1   108.74  3.000
 KUW  H3   C1   C2   109.07  3.000
 KUW  H2   C1   C2   111.94  3.000
 KUW  H1   C1   C2   110.97  3.000
 KUW  H4   C2   N4   105.25  3.000
 KUW  H4   C2   C3   107.68  3.000
 KUW  N4   C2   C3   111.30  3.000
 KUW  H4   C2   C1   107.49  3.000
 KUW  N4   C2   C1   111.22  3.000
 KUW  C3   C2   C1   113.42  3.000
 KUW  H7   C3   H6   107.92  3.000
 KUW  H7   C3   H5   107.93  3.000
 KUW  H6   C3   H5   108.80  3.000
 KUW  H7   C3   C2   109.14  3.000
 KUW  H6   C3   C2   111.09  3.000
 KUW  H5   C3   C2   111.83  3.000
 KUW  C5   C7   N18  122.28  3.000
 KUW  N18  C7   C8   125.25  3.000
 KUW  C5   C7   C8   112.43  3.000
 KUW  S15  C8   C9   120.32  3.000
 KUW  C9   C8   C7   128.89  3.000
 KUW  S15  C8   C7   110.73  3.000
 KUW  C14  C9   C10  119.15  3.000
 KUW  C10  C9   C8   121.20  3.000
 KUW  C14  C9   C8   119.65  3.000
 KUW  H8   C10  C11  119.71  3.000
 KUW  H8   C10  C9   120.07  3.000
 KUW  C11  C10  C9   120.21  3.000
 KUW  H9   C11  C12  120.09  3.000
 KUW  H9   C11  C10  119.60  3.000
 KUW  C12  C11  C10  120.31  3.000
 KUW  H10  C12  C13  120.05  3.000
 KUW  H10  C12  C11  120.14  3.000
 KUW  C13  C12  C11  119.81  3.000
 KUW  H11  C13  C14  119.67  3.000
 KUW  H11  C13  C12  120.23  3.000
 KUW  C14  C13  C12  120.10  3.000
 KUW  H12  C14  C13  119.70  3.000
 KUW  H12  C14  C9   119.88  3.000
 KUW  C13  C14  C9   120.41  3.000
 KUW  H13  N18  C19  115.33  3.000
 KUW  H13  N18  C7   113.77  3.000
 KUW  C19  N18  C7   128.50  3.000
 KUW  H14  C19  C24  108.46  3.000
 KUW  H14  C19  C20  109.93  3.000
 KUW  C24  C19  C20  109.19  3.000
 KUW  H14  C19  N18  108.68  3.000
 KUW  C24  C19  N18  108.32  3.000
 KUW  C20  C19  N18  112.18  3.000
 KUW  H16  C20  H15  106.90  3.000
 KUW  H16  C20  C21  109.40  3.000
 KUW  H15  C20  C21  109.16  3.000
 KUW  H16  C20  C19  111.16  3.000
 KUW  H15  C20  C19  108.60  3.000
 KUW  C21  C20  C19  111.50  3.000
 KUW  H18  C21  H17  106.24  3.000
 KUW  H18  C21  N22  109.82  3.000
 KUW  H17  C21  N22  110.55  3.000
 KUW  H18  C21  C20  110.40  3.000
 KUW  H17  C21  C20  109.45  3.000
 KUW  N22  C21  C20  110.31  3.000
 KUW  H20  C24  H19  106.99  3.000
 KUW  H20  C24  C23  108.68  3.000
 KUW  H19  C24  C23  109.48  3.000
 KUW  H20  C24  C19  107.59  3.000
 KUW  H19  C24  C19  110.50  3.000
 KUW  C23  C24  C19  113.36  3.000
 KUW  C25  N26  C27  120.31  3.000
 KUW  H21  C27  C28  120.08  3.000
 KUW  H21  C27  N26  116.02  3.000
 KUW  C28  C27  N26  123.90  3.000
 KUW  H22  C33  C28  120.60  3.000
 KUW  H22  C33  C34  119.81  3.000
 KUW  C28  C33  C34  119.58  3.000
 KUW  CL1  C34  C25  121.05  3.000
 KUW  CL1  C34  C33  118.95  3.000
 KUW  C25  C34  C33  119.92  3.000
 KUW  S15  N4   C5   113.76  3.000
 KUW  S15  N4   C2   119.80  3.000
 KUW  C5   N4   C2   126.40  3.000
 KUW  O6   C5   N4   124.90  3.000
 KUW  O6   C5   C7   125.44  3.000
 KUW  N4   C5   C7   109.65  3.000
 KUW  O16  S15  N4   109.08  3.000
 KUW  O16  S15  O17  116.17  3.000
 KUW  N4   S15  O17  109.66  3.000
 KUW  O16  S15  C8   113.17  3.000
 KUW  N4   S15  C8    93.42  3.000
 KUW  O17  S15  C8   112.89  3.000
 KUW  C25  N22  C23  116.64  3.000
 KUW  C23  N22  C21  111.77  3.000
 KUW  C25  N22  C21  116.96  3.000
 KUW  H24  C23  H23  105.91  3.000
 KUW  H24  C23  N22  109.39  3.000
 KUW  H23  C23  N22  111.57  3.000
 KUW  H24  C23  C24  108.80  3.000
 KUW  H23  C23  C24  111.38  3.000
 KUW  N22  C23  C24  109.69  3.000
 KUW  N22  C25  C34  121.34  3.000
 KUW  C34  C25  N26  119.61  3.000
 KUW  N22  C25  N26  119.01  3.000
 KUW  C29  C28  C33  121.58  3.000
 KUW  C29  C28  C27  121.84  3.000
 KUW  C33  C28  C27  116.57  3.000
 KUW  H26  C29  H25  105.68  3.000
 KUW  H26  C29  C28  110.87  3.000
 KUW  H25  C29  C28  110.62  3.000
 KUW  H26  C29  C30  108.15  3.000
 KUW  H25  C29  C30  108.29  3.000
 KUW  C28  C29  C30  112.93  3.000
 KUW  H27  O31  C30  110.11  3.000
 KUW  O32  C30  O31  123.70  3.000
 KUW  O31  C30  C29  111.15  3.000
 KUW  O32  C30  C29  125.15  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
 KUW  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 KUW  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 KUW  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 KUW  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 KUW  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 KUW  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 KUW  CONST_07  C33  C34  C25  N26     0.00   0.0  0
 KUW  CONST_08  C33  C28  C27  N26     0.00   0.0  0
 KUW  CONST_09  C34  C25  N26  C27     0.00   0.0  0
 KUW  CONST_10  C34  C33  C28  C27     0.00   0.0  0
 KUW  CONST_11  C28  C27  N26  C25     0.00   0.0  0
 KUW  CONST_12  C28  C33  C34  C25     0.00   0.0  0
 KUW  CONST_13  C13  C14  C9   C8    180.00   0.0  0
 KUW  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 KUW  CONST_15  N22  C25  N26  C27   180.00   0.0  0
 KUW  CONST_16  N22  C25  C34  C33   180.00   0.0  0
 KUW  CONST_17  S15  N4   C5   C7      0.00   0.0  0
 KUW  CONST_18  CL1  C34  C25  N26   180.00   0.0  0
 KUW  CONST_19  C29  C28  C27  N26   180.00   0.0  0
 KUW  CONST_20  C29  C28  C33  C34   180.00   0.0  0
 KUW  CONST_21  CL1  C34  C25  N22     0.00   0.0  0
 KUW  CONST_22  CL1  C34  C33  C28   180.00   0.0  0
 KUW  CONST_23  C7   C5   N4   C2    180.00   0.0  0
 KUW  CONST_24  S15  N4   C5   O6    180.00   0.0  0
 KUW  CONST_25  H12  C14  C9   C8      0.00   0.0  0
 KUW  CONST_26  H8   C10  C9   C8      0.00   0.0  0
 KUW  CONST_27  H11  C13  C14  C9    180.00   0.0  0
 KUW  CONST_28  H9   C11  C10  C9    180.00   0.0  0
 KUW  CONST_29  H10  C12  C11  C10   180.00   0.0  0
 KUW  CONST_30  H22  C33  C28  C27   180.00   0.0  0
 KUW  CONST_31  H21  C27  C28  C33   180.00   0.0  0
 KUW  CONST_32  O6   C5   N4   C2      0.00   0.0  0
 KUW  CONST_33  H27  O31  C30  C29   180.00   0.0  0
 KUW  Var_01    N4   S15  C8   C7      0.71  30.0  1
 KUW  Var_02    C14  C9   C8   C7    -54.14  30.0  2
 KUW  Var_03    C5   N4   S15  C8     -0.07  30.0  1
 KUW  Var_04    N4   C5   C7   C8      1.06  30.0  1
 KUW  Var_05    C5   C7   C8   C9    176.01  30.0  1
 KUW  Var_06    N22  C21  C20  C19    57.43  30.0  1
 KUW  Var_07    N22  C23  C24  C19   -54.75  30.0  1
 KUW  Var_08    C25  N22  C21  C20   159.99  30.0  1
 KUW  Var_09    N26  C25  N22  C21   116.48  30.0  2
 KUW  Var_10    C24  C23  N22  C21    59.63  30.0  1
 KUW  Var_11    C19  N18  C7   C8   -163.24  30.0  2
 KUW  Var_12    C30  C29  C28  C27   105.23  30.0  2
 KUW  Var_13    O32  C30  C29  C28     0.49  30.0  3
 KUW  Var_14    H5   C3   C2   N4    -66.67  30.0  3
 KUW  Var_15    H1   C1   C2   N4    -52.17  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
 KUW  chir_01  C19  N18  C20  C24  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
 KUW  plan-1  C8   0.020
 KUW  plan-1  C9   0.020
 KUW  plan-1  C10  0.020
 KUW  plan-1  C11  0.020
 KUW  plan-1  C12  0.020
 KUW  plan-1  C13  0.020
 KUW  plan-1  C14  0.020
 KUW  plan-1  H8   0.020
 KUW  plan-1  H9   0.020
 KUW  plan-1  H10  0.020
 KUW  plan-1  H11  0.020
 KUW  plan-1  H12  0.020
 KUW  plan-2  C2   0.020
 KUW  plan-2  C7   0.020
 KUW  plan-2  N4   0.020
 KUW  plan-2  C5   0.020
 KUW  plan-2  O6   0.020
 KUW  plan-2  S15  0.020
 KUW  plan-3  N26  0.020
 KUW  plan-3  C27  0.020
 KUW  plan-3  C33  0.020
 KUW  plan-3  C34  0.020
 KUW  plan-3  N22  0.020
 KUW  plan-3  C25  0.020
 KUW  plan-3  C28  0.020
 KUW  plan-3  C29  0.020
 KUW  plan-3  H21  0.020
 KUW  plan-3  H22  0.020
 KUW  plan-3  CL1  0.020
 KUW  plan-4  C29  0.020
 KUW  plan-4  O31  0.020
 KUW  plan-4  O32  0.020
 KUW  plan-4  H27  0.020
 KUW  plan-4  C30  0.020

