# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 23:33:45 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  61  35  .  2022-07-25  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_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  -5.2155   2.8432   1.9291
 KUW  C2   C   CH1    0  -0.113  -5.7503   1.8670   0.8915
 KUW  C3   C   CH3    0  -0.648  -6.5306   2.5407  -0.2269
 KUW  C7   C   CR5    0   0.323  -2.6746   0.2608  -0.6193
 KUW  C8   C   CR5    0  -0.344  -3.1838  -0.9085  -0.1565
 KUW  C9   C   CR6    0   0.069  -2.6556  -2.2661  -0.3088
 KUW  C10  C   CR16   0  -0.288  -2.4267  -3.0830   0.8005
 KUW  C11  C   CR16   0  -0.237  -1.9118  -4.3594   0.6327
 KUW  C12  C   CR16   0  -0.255  -1.6099  -4.8325  -0.6380
 KUW  C13  C   CR16   0  -0.236  -1.8351  -4.0264  -1.7458
 KUW  C14  C   CR16   0  -0.307  -2.3635  -2.7542  -1.5844
 KUW  O17  O   OS     0  -0.632  -5.8189  -1.2488  -0.0359
 KUW  N18  N   NH1    0  -0.676  -1.5331   0.3895  -1.3062
 KUW  C19  C   CH1    0  -0.112  -0.7403   1.5994  -1.5367
 KUW  C20  C   CH2    0  -0.451  -0.1749   2.1768  -0.2389
 KUW  C21  C   CH2    0  -0.307   0.8858   1.2712   0.3589
 KUW  C24  C   CH2    0  -0.472   0.4146   1.2444  -2.4698
 KUW  N26  N   N      0  -0.436   3.5749  -0.6365  -0.3937
 KUW  C27  C   CR16   0  -0.118   4.7217  -1.1017   0.0927
 KUW  C33  C   CR16   0  -0.121   5.1355   0.8929   1.2760
 KUW  C34  C   CR6    0  -0.165   3.9620   1.3872   0.7520
 KUW  N4   N   NR5    0  -0.706  -4.6742   1.0167   0.3562
 KUW  C5   C   CR5    0   0.629  -3.5760   1.4393  -0.3260
 KUW  O6   O   O      0  -0.412  -3.3644   2.5810  -0.6545
 KUW  S15  S   S      0   1.423  -4.6924  -0.6420   0.6520
 KUW  O16  O   OS     0  -0.634  -4.6190  -0.8693   2.0872
 KUW  N22  N   NT     0  -0.484   1.9647   1.0505  -0.6013
 KUW  C23  C   CH2    0  -0.306   1.4865   0.3894  -1.8022
 KUW  C25  C   CR6    0   0.509   3.1634   0.5792  -0.0760
 KUW  C28  C   CR6    0   0.061   5.5438  -0.4020   0.9591
 KUW  C29  C   CH2    0  -0.700   6.8042  -0.9826   1.5075
 KUW  O31  O   OC    -1  -0.621   9.1620  -0.8510   1.3991
 KUW  O32  O   O      0  -0.590   8.0026   0.7011   0.2932
 KUW  H1   H   HCH3   0   0.244  -4.6479   2.3214   2.6991
 KUW  H2   H   HCH3   0   0.240  -4.5786   3.6041   1.4807
 KUW  H3   H   HCH3   0   0.246  -6.0534   3.3462   2.4108
 KUW  H4   H   HCH1   0   0.269  -6.4305   1.1817   1.4034
 KUW  H5   H   HCH3   0   0.240  -5.9243   3.2691  -0.7622
 KUW  H6   H   HCH3   0   0.243  -6.9083   1.8070  -0.9385
 KUW  H7   H   HCH3   0   0.244  -7.3856   3.0648   0.2001
 KUW  H8   H   HCR6   0   0.264  -2.6356  -2.7166   1.7967
 KUW  H9   H   HCR6   0   0.265  -1.7382  -4.9835   1.4994
 KUW  H10  H   HCR6   0   0.265  -1.2015  -5.8265  -0.7648
 KUW  H11  H   HCR6   0   0.266  -1.6095  -4.3904  -2.7393
 KUW  H12  H   HCR6   0   0.273  -2.5663  -2.1431  -2.4557
 KUW  H13  H   HNH1   0   0.391  -1.0364  -0.4804  -1.4369
 KUW  H14  H   HCH1   0   0.279  -1.3684   2.3383  -2.0293
 KUW  H15  H   HCH2   0   0.244   0.2685   3.1516  -0.4574
 KUW  H16  H   HCH2   0   0.248  -0.9638   2.3448   0.4952
 KUW  H17  H   HCH2   0   0.258   1.2744   1.7246   1.2681
 KUW  H18  H   HCH2   0   0.218   0.4430   0.3086   0.6577
 KUW  H19  H   HCH2   0   0.259   0.0432   0.7340  -3.3616
 KUW  H20  H   HCH2   0   0.257   0.8690   2.1794  -2.8027
 KUW  H21  H   HCR6   0   0.252   4.9973  -2.1036  -0.2222
 KUW  H22  H   HCR6   0   0.273   5.7413   1.5161   1.9205
 KUW  H23  H   HCH2   0   0.204   1.1122  -0.6238  -1.5877
 KUW  H24  H   HCH2   0   0.262   2.3155   0.2592  -2.4972
 KUW  H25  H   HCH2   0   0.249   6.8506  -2.0511   1.2798
 KUW  H26  H   HCH2   0   0.253   6.7966  -0.9154   2.6004
 KUW  C30  C   C      0   0.425   8.1093  -0.3083   1.0095
 KUW  CL1  CL  CL     0  -0.115   3.5325   3.0363   1.0644

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    1.465  0.020  1.465
 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    1.461  0.020  1.461
 KUW  C24  C23  single    1.525  0.020  1.525
 KUW  C10  C11  aromatic  1.387  0.020  1.387
 KUW  N22  C25  single    1.391  0.020  1.391
 KUW  N22  C23  single    1.452  0.020  1.452
 KUW  C12  C11  aromatic  1.389  0.020  1.389
 KUW  C25  N26  aromatic  1.322  0.020  1.322
 KUW  C25  C34  aromatic  1.406  0.020  1.406
 KUW  N26  C27  aromatic  1.330  0.020  1.330
 KUW  CL1  C34  single    1.732  0.020  1.732
 KUW  C34  C33  aromatic  1.377  0.020  1.377
 KUW  C27  C28  aromatic  1.384  0.020  1.384
 KUW  C33  C28  aromatic  1.394  0.020  1.394
 KUW  C28  C29  single    1.492  0.020  1.492
 KUW  C29  C30  single    1.551  0.020  1.551
 KUW  C30  O32  deloc     1.242  0.020  1.242
 KUW  C30  O31  deloc     1.247  0.020  1.247
 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    0.890  0.020  1.040
 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

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   108.01  3.000
 KUW  H2   C1   H1   108.72  3.000
 KUW  H3   C1   C2   109.10  3.000
 KUW  H2   C1   C2   111.91  3.000
 KUW  H1   C1   C2   110.96  3.000
 KUW  H4   C2   N4   105.25  3.000
 KUW  H4   C2   C3   107.63  3.000
 KUW  N4   C2   C3   111.31  3.000
 KUW  H4   C2   C1   107.56  3.000
 KUW  N4   C2   C1   111.19  3.000
 KUW  C3   C2   C1   113.42  3.000
 KUW  H7   C3   H6   107.93  3.000
 KUW  H7   C3   H5   107.93  3.000
 KUW  H6   C3   H5   108.82  3.000
 KUW  H7   C3   C2   109.10  3.000
 KUW  H6   C3   C2   111.08  3.000
 KUW  H5   C3   C2   111.85  3.000
 KUW  C5   C7   N18  122.20  3.000
 KUW  N18  C7   C8   125.31  3.000
 KUW  C5   C7   C8   112.44  3.000
 KUW  S15  C8   C9   120.35  3.000
 KUW  C9   C8   C7   128.90  3.000
 KUW  S15  C8   C7   110.70  3.000
 KUW  C14  C9   C10  119.13  3.000
 KUW  C10  C9   C8   121.25  3.000
 KUW  C14  C9   C8   119.62  3.000
 KUW  H8   C10  C11  119.66  3.000
 KUW  H8   C10  C9   120.11  3.000
 KUW  C11  C10  C9   120.22  3.000
 KUW  H9   C11  C12  120.10  3.000
 KUW  H9   C11  C10  119.58  3.000
 KUW  C12  C11  C10  120.32  3.000
 KUW  H10  C12  C13  120.07  3.000
 KUW  H10  C12  C11  120.13  3.000
 KUW  C13  C12  C11  119.80  3.000
 KUW  H11  C13  C14  119.66  3.000
 KUW  H11  C13  C12  120.23  3.000
 KUW  C14  C13  C12  120.10  3.000
 KUW  H12  C14  C13  119.68  3.000
 KUW  H12  C14  C9   119.89  3.000
 KUW  C13  C14  C9   120.42  3.000
 KUW  H13  N18  C19  115.14  3.000
 KUW  H13  N18  C7   113.76  3.000
 KUW  C19  N18  C7   128.45  3.000
 KUW  H14  C19  C24  108.54  3.000
 KUW  H14  C19  C20  109.96  3.000
 KUW  C24  C19  C20  109.08  3.000
 KUW  H14  C19  N18  108.65  3.000
 KUW  C24  C19  N18  108.27  3.000
 KUW  C20  C19  N18  112.24  3.000
 KUW  H16  C20  H15  106.90  3.000
 KUW  H16  C20  C21  109.41  3.000
 KUW  H15  C20  C21  109.12  3.000
 KUW  H16  C20  C19  111.22  3.000
 KUW  H15  C20  C19  108.49  3.000
 KUW  C21  C20  C19  111.56  3.000
 KUW  H18  C21  H17  106.34  3.000
 KUW  H18  C21  N22  110.08  3.000
 KUW  H17  C21  N22  110.39  3.000
 KUW  H18  C21  C20  110.34  3.000
 KUW  H17  C21  C20  109.28  3.000
 KUW  N22  C21  C20  110.33  3.000
 KUW  H20  C24  H19  107.02  3.000
 KUW  H20  C24  C23  108.73  3.000
 KUW  H19  C24  C23  109.53  3.000
 KUW  H20  C24  C19  107.58  3.000
 KUW  H19  C24  C19  110.51  3.000
 KUW  C23  C24  C19  113.24  3.000
 KUW  C25  N26  C27  120.15  3.000
 KUW  H21  C27  C28  119.82  3.000
 KUW  H21  C27  N26  115.83  3.000
 KUW  C28  C27  N26  124.35  3.000
 KUW  H22  C33  C28  120.42  3.000
 KUW  H22  C33  C34  119.81  3.000
 KUW  C28  C33  C34  119.77  3.000
 KUW  CL1  C34  C25  120.83  3.000
 KUW  CL1  C34  C33  118.97  3.000
 KUW  C25  C34  C33  120.13  3.000
 KUW  S15  N4   C5   113.74  3.000
 KUW  S15  N4   C2   119.79  3.000
 KUW  C5   N4   C2   126.38  3.000
 KUW  O6   C5   N4   124.90  3.000
 KUW  O6   C5   C7   125.44  3.000
 KUW  N4   C5   C7   109.66  3.000
 KUW  O16  S15  N4   109.05  3.000
 KUW  O16  S15  O17  116.17  3.000
 KUW  N4   S15  O17  109.66  3.000
 KUW  O16  S15  C8   113.11  3.000
 KUW  N4   S15  C8    93.45  3.000
 KUW  O17  S15  C8   112.96  3.000
 KUW  C25  N22  C23  116.23  3.000
 KUW  C23  N22  C21  111.66  3.000
 KUW  C25  N22  C21  116.06  3.000
 KUW  H24  C23  H23  105.84  3.000
 KUW  H24  C23  N22  109.35  3.000
 KUW  H23  C23  N22  111.70  3.000
 KUW  H24  C23  C24  108.82  3.000
 KUW  H23  C23  C24  111.24  3.000
 KUW  N22  C23  C24  109.78  3.000
 KUW  N22  C25  C34  121.15  3.000
 KUW  C34  C25  N26  119.55  3.000
 KUW  N22  C25  N26  119.27  3.000
 KUW  C29  C28  C33  121.68  3.000
 KUW  C29  C28  C27  122.35  3.000
 KUW  C33  C28  C27  115.96  3.000
 KUW  H26  C29  H25  105.55  3.000
 KUW  H26  C29  C28  109.70  3.000
 KUW  H25  C29  C28  109.85  3.000
 KUW  H26  C29  C30  107.44  3.000
 KUW  H25  C29  C30  108.80  3.000
 KUW  C28  C29  C30  115.06  3.000
 KUW  O32  C30  O31  127.33  3.000
 KUW  O31  C30  C29  114.89  3.000
 KUW  O32  C30  C29  117.78  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  Var_01    N4   S15  C8   C7      1.04  30.0  1
 KUW  Var_02    C14  C9   C8   C7    -53.83  30.0  2
 KUW  Var_03    C5   N4   S15  C8     -0.50  30.0  1
 KUW  Var_04    N4   C5   C7   C8      0.93  30.0  1
 KUW  Var_05    C5   C7   C8   C9    176.13  30.0  1
 KUW  Var_06    N22  C21  C20  C19    57.43  30.0  1
 KUW  Var_07    N22  C23  C24  C19   -55.02  30.0  1
 KUW  Var_08    C25  N22  C21  C20   161.90  30.0  1
 KUW  Var_09    N26  C25  N22  C21   113.44  30.0  2
 KUW  Var_10    C24  C23  N22  C21    59.73  30.0  1
 KUW  Var_11    C19  N18  C7   C8   -162.44  30.0  2
 KUW  Var_12    C30  C29  C28  C27   112.42  30.0  2
 KUW  Var_13    O32  C30  C29  C28     5.31  30.0  3
 KUW  Var_14    H5   C3   C2   N4    -67.22  30.0  3
 KUW  Var_15    H1   C1   C2   N4    -52.53  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  C30  0.020

