# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:33:25 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3
#
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
 CZE  CZE  '(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid'  ligand  51  27  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CZE
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
 CZE  OAC   O   OC    -1  -0.631   8.0768  -0.1874   1.5638
 CZE  CBA   C   C      0   0.364   6.9706  -0.6499   1.2166
 CZE  OAD   O   O      0  -0.601   6.2707  -1.4738   1.8263
 CZE  CAZ   C   CH2    0  -0.275   6.4575  -0.1144  -0.1284
 CZE  OAB   O   O2     0  -0.477   5.2030  -0.6456  -0.4615
 CZE  CAO   C   CH2    0  -0.150   4.7497  -0.2046  -1.7122
 CZE  CAL   C   CH2    0  -0.304   3.4125  -0.8436  -2.0265
 CZE  NAF   N   NT     0  -0.413   2.3600  -0.4907  -1.0951
 CZE  CAJ   C   CH2    0  -0.284   1.2329  -1.3946  -1.1912
 CZE  CAH   C   CH2    0  -0.292   0.1720  -1.0547  -0.1630
 CZE  CAI   C   CH2    0  -0.291   1.9016   0.8736  -1.2533
 CZE  CAG   C   CH2    0  -0.288   0.8355   1.2118  -0.2306
 CZE  NAE   N   NT     0  -0.426  -0.3004   0.3095  -0.3455
 CZE  CAK   C   CH1    0  -0.167  -1.3593   0.6537   0.5869
 CZE  CAM   C   CR6    0   0.128  -2.5555  -0.2700   0.4641
 CZE  CAP   C   CR16   0  -0.319  -3.2412  -0.6619   1.6070
 CZE  CAT   C   CR16   0  -0.195  -4.3862  -1.4430   1.5288
 CZE  CAX   C   CR6    0  -0.057  -4.8423  -1.8406   0.2836
 CZE  CLAA  CL  CL     0  -0.134  -6.2696  -2.8199   0.1665
 CZE  CAU   C   CR16   0  -0.196  -4.1713  -1.4722  -0.8734
 CZE  CAQ   C   CR16   0  -0.300  -3.0336  -0.6874  -0.7753
 CZE  CAN   C   CR6    0   0.117  -1.8610   2.0724   0.3858
 CZE  CAR   C   CR16   0  -0.290  -2.0800   2.5909  -0.8886
 CZE  CAV   C   CR16   0  -0.239  -2.5991   3.8669  -1.0496
 CZE  CAY   C   CR16   0  -0.269  -2.9129   4.6426   0.0608
 CZE  CAW   C   CR16   0  -0.240  -2.6943   4.1340   1.3330
 CZE  CAS   C   CR16   0  -0.315  -2.1686   2.8572   1.4909
 CZE  H2    H   HCH2   0   0.197   6.4177   0.9853  -0.0788
 CZE  H3    H   HCH2   0   0.197   7.2028  -0.3491  -0.9055
 CZE  H4    H   HCH2   0   0.194   4.6789   0.8927  -1.7416
 CZE  H5    H   HCH2   0   0.201   5.4554  -0.4819  -2.5101
 CZE  H6    H   HCH2   0   0.197   3.1482  -0.5837  -3.0662
 CZE  H7    H   HCH2   0   0.233   3.5363  -1.9301  -2.0047
 CZE  H9    H   HCH2   0   0.188   0.7727  -1.3783  -2.1952
 CZE  H10   H   HCH2   0   0.237   1.5779  -2.4160  -1.0132
 CZE  H11   H   HCH2   0   0.248  -0.6535  -1.7568  -0.2781
 CZE  H12   H   HCH2   0   0.199   0.5826  -1.2028   0.8507
 CZE  H13   H   HCH2   0   0.240   2.7329   1.5678  -1.1165
 CZE  H14   H   HCH2   0   0.189   1.4995   1.0516  -2.2670
 CZE  H15   H   HCH2   0   0.199   1.2752   1.1715   0.7806
 CZE  H16   H   HCH2   0   0.248   0.5123   2.2383  -0.4008
 CZE  H18   H   HCH1   0   0.234  -0.9991   0.5797   1.6292
 CZE  H19   H   HCR6   0   0.259  -2.8809  -0.3564   2.5822
 CZE  H20   H   HCR6   0   0.278  -4.9090  -1.7368   2.4289
 CZE  H21   H   HCR6   0   0.278  -4.5304  -1.7917  -1.8424
 CZE  H22   H   HCR6   0   0.264  -2.5055  -0.4137  -1.6797
 CZE  H23   H   HCR6   0   0.252  -1.8267   2.0020  -1.7613
 CZE  H24   H   HCR6   0   0.254  -2.7591   4.2585  -2.0460
 CZE  H25   H   HCR6   0   0.255  -3.3202   5.6372  -0.0677
 CZE  H26   H   HCR6   0   0.255  -2.9265   4.7307   2.2058
 CZE  H27   H   HCR6   0   0.248  -1.9946   2.4685   2.4878

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
 CZE  CLAA  CAX  single    1.735  0.020  1.735
 CZE  CAJ   CAH  single    1.516  0.020  1.516
 CZE  CAJ   NAF  single    1.448  0.020  1.448
 CZE  CAX   CAT  aromatic  1.384  0.020  1.384
 CZE  CAX   CAU  aromatic  1.387  0.020  1.387
 CZE  CAT   CAP  aromatic  1.388  0.020  1.388
 CZE  CAH   NAE  single    1.455  0.020  1.455
 CZE  CAL   NAF  single    1.449  0.020  1.449
 CZE  CAL   CAO  single    1.515  0.020  1.515
 CZE  NAF   CAI  single    1.448  0.020  1.448
 CZE  CAU   CAQ  aromatic  1.386  0.020  1.386
 CZE  CAP   CAM  aromatic  1.389  0.020  1.389
 CZE  OAB   CAO  single    1.402  0.020  1.402
 CZE  OAB   CAZ  single    1.402  0.020  1.402
 CZE  CAQ   CAM  aromatic  1.392  0.020  1.392
 CZE  CAM   CAK  single    1.516  0.020  1.516
 CZE  NAE   CAK  single    1.452  0.020  1.452
 CZE  NAE   CAG  single    1.455  0.020  1.455
 CZE  CAZ   CBA  single    1.536  0.020  1.536
 CZE  CAK   CAN  single    1.518  0.020  1.518
 CZE  CAI   CAG  single    1.516  0.020  1.516
 CZE  OAD   CBA  deloc     1.241  0.020  1.241
 CZE  CBA   OAC  deloc     1.248  0.020  1.248
 CZE  CAN   CAS  aromatic  1.390  0.020  1.390
 CZE  CAN   CAR  aromatic  1.393  0.020  1.393
 CZE  CAS   CAW  aromatic  1.390  0.020  1.390
 CZE  CAR   CAV  aromatic  1.387  0.020  1.387
 CZE  CAW   CAY  aromatic  1.387  0.020  1.387
 CZE  CAV   CAY  aromatic  1.390  0.020  1.390
 CZE  CAZ   H2   single    0.970  0.020  1.090
 CZE  CAZ   H3   single    0.970  0.020  1.090
 CZE  CAO   H4   single    0.970  0.020  1.090
 CZE  CAO   H5   single    0.970  0.020  1.090
 CZE  CAL   H6   single    0.970  0.020  1.090
 CZE  CAL   H7   single    0.970  0.020  1.090
 CZE  CAJ   H9   single    0.970  0.020  1.090
 CZE  CAJ   H10  single    0.970  0.020  1.090
 CZE  CAH   H11  single    0.970  0.020  1.090
 CZE  CAH   H12  single    0.970  0.020  1.090
 CZE  CAI   H13  single    0.970  0.020  1.090
 CZE  CAI   H14  single    0.970  0.020  1.090
 CZE  CAG   H15  single    0.970  0.020  1.090
 CZE  CAG   H16  single    0.970  0.020  1.090
 CZE  CAK   H18  single    0.970  0.020  1.090
 CZE  CAP   H19  single    0.930  0.020  1.080
 CZE  CAT   H20  single    0.930  0.020  1.080
 CZE  CAU   H21  single    0.930  0.020  1.080
 CZE  CAQ   H22  single    0.930  0.020  1.080
 CZE  CAR   H23  single    0.930  0.020  1.080
 CZE  CAV   H24  single    0.930  0.020  1.080
 CZE  CAY   H25  single    0.930  0.020  1.080
 CZE  CAW   H26  single    0.930  0.020  1.080
 CZE  CAS   H27  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
 CZE  CAZ   CBA  OAD   118.24  3.000
 CZE  OAD   CBA  OAC   127.52  3.000
 CZE  CAZ   CBA  OAC   114.23  3.000
 CZE  H3    CAZ  H2    105.59  3.000
 CZE  H3    CAZ  OAB   110.90  3.000
 CZE  H2    CAZ  OAB   110.89  3.000
 CZE  H3    CAZ  CBA   108.50  3.000
 CZE  H2    CAZ  CBA   108.71  3.000
 CZE  OAB   CAZ  CBA   112.01  3.000
 CZE  CAO   OAB  CAZ   112.47  3.000
 CZE  H5    CAO  H4    105.85  3.000
 CZE  H5    CAO  CAL   108.01  3.000
 CZE  H4    CAO  CAL   111.00  3.000
 CZE  H5    CAO  OAB   111.12  3.000
 CZE  H4    CAO  OAB   111.01  3.000
 CZE  CAL   CAO  OAB   109.75  3.000
 CZE  H7    CAL  H6    106.25  3.000
 CZE  H7    CAL  NAF   108.14  3.000
 CZE  H6    CAL  NAF   111.97  3.000
 CZE  H7    CAL  CAO   108.36  3.000
 CZE  H6    CAL  CAO   107.91  3.000
 CZE  NAF   CAL  CAO   113.89  3.000
 CZE  CAI   NAF  CAJ   109.54  3.000
 CZE  CAI   NAF  CAL   112.91  3.000
 CZE  CAJ   NAF  CAL   111.76  3.000
 CZE  H10   CAJ  H9    107.07  3.000
 CZE  H10   CAJ  CAH   108.66  3.000
 CZE  H9    CAJ  CAH   108.75  3.000
 CZE  H10   CAJ  NAF   109.09  3.000
 CZE  H9    CAJ  NAF   112.05  3.000
 CZE  CAH   CAJ  NAF   111.08  3.000
 CZE  H12   CAH  H11   107.00  3.000
 CZE  H12   CAH  NAE   111.21  3.000
 CZE  H11   CAH  NAE   110.17  3.000
 CZE  H12   CAH  CAJ   109.42  3.000
 CZE  H11   CAH  CAJ   108.30  3.000
 CZE  NAE   CAH  CAJ   110.63  3.000
 CZE  H14   CAI  H13   106.83  3.000
 CZE  H14   CAI  CAG   109.09  3.000
 CZE  H13   CAI  CAG   108.02  3.000
 CZE  H14   CAI  NAF   111.54  3.000
 CZE  H13   CAI  NAF   110.14  3.000
 CZE  CAG   CAI  NAF   111.06  3.000
 CZE  H16   CAG  H15   107.21  3.000
 CZE  H16   CAG  NAE   109.90  3.000
 CZE  H15   CAG  NAE   111.15  3.000
 CZE  H16   CAG  CAI   108.27  3.000
 CZE  H15   CAG  CAI   109.26  3.000
 CZE  NAE   CAG  CAI   110.94  3.000
 CZE  CAK   NAE  CAG   111.81  3.000
 CZE  CAG   NAE  CAH   108.54  3.000
 CZE  CAK   NAE  CAH   112.23  3.000
 CZE  H18   CAK  CAN   107.16  3.000
 CZE  H18   CAK  CAM   107.02  3.000
 CZE  CAN   CAK  CAM   107.32  3.000
 CZE  H18   CAK  NAE   110.61  3.000
 CZE  CAN   CAK  NAE   112.17  3.000
 CZE  CAM   CAK  NAE   112.26  3.000
 CZE  CAQ   CAM  CAP   118.57  3.000
 CZE  CAQ   CAM  CAK   121.70  3.000
 CZE  CAP   CAM  CAK   119.65  3.000
 CZE  H19   CAP  CAT   118.92  3.000
 CZE  H19   CAP  CAM   119.78  3.000
 CZE  CAT   CAP  CAM   121.30  3.000
 CZE  H20   CAT  CAX   120.75  3.000
 CZE  H20   CAT  CAP   120.31  3.000
 CZE  CAX   CAT  CAP   118.95  3.000
 CZE  CAU   CAX  CLAA  119.44  3.000
 CZE  CAU   CAX  CAT   120.96  3.000
 CZE  CLAA  CAX  CAT   119.59  3.000
 CZE  H21   CAU  CAQ   120.22  3.000
 CZE  H21   CAU  CAX   120.54  3.000
 CZE  CAQ   CAU  CAX   119.24  3.000
 CZE  H22   CAQ  CAU   118.99  3.000
 CZE  H22   CAQ  CAM   120.03  3.000
 CZE  CAU   CAQ  CAM   120.98  3.000
 CZE  CAS   CAN  CAR   118.84  3.000
 CZE  CAR   CAN  CAK   121.39  3.000
 CZE  CAS   CAN  CAK   119.70  3.000
 CZE  H23   CAR  CAV   119.63  3.000
 CZE  H23   CAR  CAN   119.87  3.000
 CZE  CAV   CAR  CAN   120.49  3.000
 CZE  H24   CAV  CAY   119.99  3.000
 CZE  H24   CAV  CAR   119.67  3.000
 CZE  CAY   CAV  CAR   120.34  3.000
 CZE  H25   CAY  CAW   120.33  3.000
 CZE  H25   CAY  CAV   120.19  3.000
 CZE  CAW   CAY  CAV   119.49  3.000
 CZE  H26   CAW  CAS   119.73  3.000
 CZE  H26   CAW  CAY   120.23  3.000
 CZE  CAS   CAW  CAY   120.04  3.000
 CZE  H27   CAS  CAW   119.65  3.000
 CZE  H27   CAS  CAN   119.55  3.000
 CZE  CAW   CAS  CAN   120.80  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
 CZE  CONST_01  CAX   CAT  CAP  CAM      0.00   0.0  0
 CZE  CONST_02  CAX   CAU  CAQ  CAM      0.00   0.0  0
 CZE  CONST_03  CAU   CAX  CAT  CAP      0.00   0.0  0
 CZE  CONST_04  CAU   CAQ  CAM  CAP      0.00   0.0  0
 CZE  CONST_05  CAQ   CAU  CAX  CAT      0.00   0.0  0
 CZE  CONST_06  CAQ   CAM  CAP  CAT      0.00   0.0  0
 CZE  CONST_07  CAY   CAW  CAS  CAN      0.00   0.0  0
 CZE  CONST_08  CAY   CAV  CAR  CAN      0.00   0.0  0
 CZE  CONST_09  CAW   CAS  CAN  CAR      0.00   0.0  0
 CZE  CONST_10  CAW   CAY  CAV  CAR      0.00   0.0  0
 CZE  CONST_11  CAS   CAN  CAR  CAV      0.00   0.0  0
 CZE  CONST_12  CAS   CAW  CAY  CAV      0.00   0.0  0
 CZE  CONST_13  CAT   CAP  CAM  CAK    180.00   0.0  0
 CZE  CONST_14  CAU   CAQ  CAM  CAK    180.00   0.0  0
 CZE  CONST_15  CAW   CAS  CAN  CAK    180.00   0.0  0
 CZE  CONST_16  CAV   CAR  CAN  CAK    180.00   0.0  0
 CZE  CONST_17  CLAA  CAX  CAT  CAP    180.00   0.0  0
 CZE  CONST_18  CAQ   CAU  CAX  CLAA   180.00   0.0  0
 CZE  CONST_19  H20   CAT  CAP  CAM    180.00   0.0  0
 CZE  CONST_20  H21   CAU  CAQ  CAM    180.00   0.0  0
 CZE  CONST_21  H22   CAQ  CAM  CAP    180.00   0.0  0
 CZE  CONST_22  H19   CAP  CAT  CAX    180.00   0.0  0
 CZE  CONST_23  H26   CAW  CAS  CAN    180.00   0.0  0
 CZE  CONST_24  H24   CAV  CAR  CAN    180.00   0.0  0
 CZE  CONST_25  H27   CAS  CAN  CAR    180.00   0.0  0
 CZE  CONST_26  H25   CAY  CAV  CAR    180.00   0.0  0
 CZE  CONST_27  H23   CAR  CAV  CAY    180.00   0.0  0
 CZE  Var_01    NAE   CAH  CAJ  NAF     58.90  30.0  1
 CZE  Var_02    NAE   CAG  CAI  NAF    -58.38  30.0  1
 CZE  Var_03    CAG   NAE  CAH  CAJ    -58.34  30.0  1
 CZE  Var_04    CAG   CAI  NAF  CAJ     56.64  30.0  1
 CZE  Var_05    CAI   NAF  CAJ  CAH    -56.99  30.0  1
 CZE  Var_06    CAI   CAG  NAE  CAH     58.20  30.0  1
 CZE  Var_07    CAJ   NAF  CAL  CAO   -163.45  30.0  3
 CZE  Var_08    NAF   CAL  CAO  OAB     62.38  30.0  1
 CZE  Var_09    OAB   CAZ  CBA  OAC   -178.95  30.0  2
 CZE  Var_10    CAL   CAO  OAB  CAZ    178.43  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
 CZE  chir_01  CAK  CAM  NAE  CAN  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
 CZE  plan-1  CAK   0.020
 CZE  plan-1  CAM   0.020
 CZE  plan-1  CAP   0.020
 CZE  plan-1  CAT   0.020
 CZE  plan-1  CAX   0.020
 CZE  plan-1  CLAA  0.020
 CZE  plan-1  CAU   0.020
 CZE  plan-1  CAQ   0.020
 CZE  plan-1  H19   0.020
 CZE  plan-1  H20   0.020
 CZE  plan-1  H21   0.020
 CZE  plan-1  H22   0.020
 CZE  plan-2  CAK   0.020
 CZE  plan-2  CAN   0.020
 CZE  plan-2  CAR   0.020
 CZE  plan-2  CAV   0.020
 CZE  plan-2  CAY   0.020
 CZE  plan-2  CAW   0.020
 CZE  plan-2  CAS   0.020
 CZE  plan-2  H23   0.020
 CZE  plan-2  H24   0.020
 CZE  plan-2  H25   0.020
 CZE  plan-2  H26   0.020
 CZE  plan-2  H27   0.020
 CZE  plan-3  OAC   0.020
 CZE  plan-3  CBA   0.020
 CZE  plan-3  OAD   0.020
 CZE  plan-3  CAZ   0.020

