# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 09:22:58 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2-{4-[(R)-(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
 LCR  LCR  '(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid'  ligand  52  27  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LCR
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
 LCR  OAC   O   O     0  -0.432  -6.3180  -0.2447  -1.8892
 LCR  CBA   C   C     0   0.493  -6.6778   0.6987  -1.2375
 LCR  OAD   O   OH1   0  -0.595  -7.6071   1.5629  -1.6245
 LCR  CAZ   C   CH2   0  -0.238  -6.1416   1.0665   0.1227
 LCR  OAB   O   O2    0  -0.474  -5.1527   0.1563   0.4783
 LCR  CAO   C   CH2   0  -0.164  -4.5796   0.4494   1.7317
 LCR  CAL   C   CH2   0  -0.305  -3.5087  -0.5731   2.0457
 LCR  NAF   N   NT    0  -0.414  -2.4229  -0.5929   1.0883
 LCR  CAJ   C   CH2   0  -0.283  -1.6320  -1.8020   1.1997
 LCR  CAH   C   CH2   0  -0.291  -0.5501  -1.8395   0.1394
 LCR  CAI   C   CH2   0  -0.291  -1.5567   0.5642   1.1923
 LCR  CAG   C   CH2   0  -0.291  -0.4677   0.5222   0.1395
 LCR  NAE   N   NT    0  -0.427   0.3287  -0.6878   0.2746
 LCR  CAK   C   CH1   0  -0.166   1.4457  -0.7113  -0.6531
 LCR  CAM   C   CR6   0   0.122   2.3946   0.4474  -0.4078
 LCR  CAP   C   CR16  0  -0.315   3.0284   1.0675  -1.4776
 LCR  CAT   C   CR16  0  -0.196   3.9516   2.0846  -1.2763
 LCR  CAX   C   CR6   0  -0.057   4.2360   2.4870   0.0178
 LCR  CLAA  CL  CL    0  -0.134   5.3826   3.7610   0.2861
 LCR  CAU   C   CR16  0  -0.196   3.6116   1.8912   1.1037
 LCR  CAQ   C   CR16  0  -0.300   2.6968   0.8744   0.8826
 LCR  CAN   C   CR6   0   0.118   2.2491  -1.9941  -0.5495
 LCR  CAR   C   CR16  0  -0.318   2.6615  -2.6463  -1.7051
 LCR  CAV   C   CR16  0  -0.240   3.4435  -3.7935  -1.6344
 LCR  CAY   C   CR16  0  -0.269   3.8168  -4.3048  -0.4004
 LCR  CAW   C   CR16  0  -0.240   3.4015  -3.6621   0.7609
 LCR  CAS   C   CR16  0  -0.288   2.6268  -2.5146   0.6871
 LCR  H1    H   HOH1  0   0.486  -7.9425   1.3221  -2.5010
 LCR  H2    H   HCH2  0   0.248  -5.7626   2.0987   0.0805
 LCR  H3    H   HCH2  0   0.249  -6.9787   1.0780   0.8370
 LCR  H4    H   HCH2  0   0.209  -4.1716   1.4695   1.7389
 LCR  H5    H   HCH2  0   0.218  -5.3360   0.4130   2.5275
 LCR  H6    H   HCH2  0   0.203  -3.1555  -0.3813   3.0732
 LCR  H7    H   HCH2  0   0.239  -3.9712  -1.5641   2.0608
 LCR  H9    H   HCH2  0   0.189  -1.1596  -1.8944   2.1935
 LCR  H10   H   HCH2  0   0.238  -2.2840  -2.6692   1.0725
 LCR  H11   H   HCH2  0   0.249   0.0205  -2.7603   0.2577
 LCR  H12   H   HCH2  0   0.198  -1.0185  -1.8724  -0.8589
 LCR  H13   H   HCH2  0   0.240  -2.1358   1.4787   1.0523
 LCR  H14   H   HCH2  0   0.191  -1.0885   0.6290   2.1906
 LCR  H15   H   HCH2  0   0.201  -0.9240   0.5886  -0.8628
 LCR  H16   H   HCH2  0   0.249   0.1652   1.4018   0.2611
 LCR  H18   H   HCH1  0   0.234   1.0893  -0.6317  -1.6957
 LCR  H19   H   HCR6  0   0.258   2.8040   0.7579  -2.4915
 LCR  H20   H   HCR6  0   0.279   4.4356   2.5570  -2.1203
 LCR  H21   H   HCR6  0   0.278   3.8315   2.2167   2.1114
 LCR  H22   H   HCR6  0   0.265   2.1990   0.4198   1.7291
 LCR  H23   H   HCR6  0   0.249   2.3681  -2.2569  -2.6731
 LCR  H24   H   HCR6  0   0.255   3.7524  -4.2895  -2.5457
 LCR  H25   H   HCR6  0   0.255   4.4225  -5.1997  -0.3407
 LCR  H26   H   HCR6  0   0.255   3.6797  -4.0588   1.7289
 LCR  H27   H   HCR6  0   0.253   2.2984  -2.0325   1.5996

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
 LCR  CLAA  CAX  single    1.735  0.020  1.735
 LCR  CAU   CAQ  aromatic  1.385  0.020  1.385
 LCR  CAU   CAX  aromatic  1.387  0.020  1.387
 LCR  CAQ   CAM  aromatic  1.392  0.020  1.392
 LCR  CAX   CAT  aromatic  1.385  0.020  1.385
 LCR  CAI   CAG  single    1.515  0.020  1.515
 LCR  CAI   NAF  single    1.449  0.020  1.449
 LCR  CAL   NAF  single    1.448  0.020  1.448
 LCR  CAL   CAO  single    1.514  0.020  1.514
 LCR  OAB   CAO  single    1.409  0.020  1.409
 LCR  OAB   CAZ  single    1.390  0.020  1.390
 LCR  CAG   NAE  single    1.455  0.020  1.455
 LCR  NAF   CAJ  single    1.449  0.020  1.449
 LCR  CAJ   CAH  single    1.515  0.020  1.515
 LCR  NAE   CAH  single    1.455  0.020  1.455
 LCR  NAE   CAK  single    1.452  0.020  1.452
 LCR  OAC   CBA  double    1.202  0.020  1.202
 LCR  CAM   CAK  single    1.518  0.020  1.518
 LCR  CAM   CAP  aromatic  1.389  0.020  1.389
 LCR  CAT   CAP  aromatic  1.388  0.020  1.388
 LCR  CAS   CAW  aromatic  1.386  0.020  1.386
 LCR  CAS   CAN  aromatic  1.394  0.020  1.394
 LCR  CAZ   CBA  single    1.508  0.020  1.508
 LCR  CAW   CAY  aromatic  1.391  0.020  1.391
 LCR  CBA   OAD  single    1.327  0.020  1.327
 LCR  CAK   CAN  single    1.517  0.020  1.517
 LCR  CAN   CAR  aromatic  1.390  0.020  1.390
 LCR  CAY   CAV  aromatic  1.387  0.020  1.387
 LCR  CAR   CAV  aromatic  1.390  0.020  1.390
 LCR  OAD   H1   single    0.850  0.020  0.980
 LCR  CAZ   H2   single    0.970  0.020  1.090
 LCR  CAZ   H3   single    0.970  0.020  1.090
 LCR  CAO   H4   single    0.970  0.020  1.090
 LCR  CAO   H5   single    0.970  0.020  1.090
 LCR  CAL   H6   single    0.970  0.020  1.090
 LCR  CAL   H7   single    0.970  0.020  1.090
 LCR  CAJ   H9   single    0.970  0.020  1.090
 LCR  CAJ   H10  single    0.970  0.020  1.090
 LCR  CAH   H11  single    0.970  0.020  1.090
 LCR  CAH   H12  single    0.970  0.020  1.090
 LCR  CAI   H13  single    0.970  0.020  1.090
 LCR  CAI   H14  single    0.970  0.020  1.090
 LCR  CAG   H15  single    0.970  0.020  1.090
 LCR  CAG   H16  single    0.970  0.020  1.090
 LCR  CAK   H18  single    0.970  0.020  1.090
 LCR  CAP   H19  single    0.930  0.020  1.080
 LCR  CAT   H20  single    0.930  0.020  1.080
 LCR  CAU   H21  single    0.930  0.020  1.080
 LCR  CAQ   H22  single    0.930  0.020  1.080
 LCR  CAR   H23  single    0.930  0.020  1.080
 LCR  CAV   H24  single    0.930  0.020  1.080
 LCR  CAY   H25  single    0.930  0.020  1.080
 LCR  CAW   H26  single    0.930  0.020  1.080
 LCR  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
 LCR  CAZ   CBA  OAD   110.69  3.000
 LCR  OAD   CBA  OAC   124.25  3.000
 LCR  CAZ   CBA  OAC   125.05  3.000
 LCR  H1    OAD  CBA   110.15  3.000
 LCR  H3    CAZ  H2    106.09  3.000
 LCR  H3    CAZ  OAB   112.45  3.000
 LCR  H2    CAZ  OAB   112.27  3.000
 LCR  H3    CAZ  CBA   108.52  3.000
 LCR  H2    CAZ  CBA   108.47  3.000
 LCR  OAB   CAZ  CBA   108.90  3.000
 LCR  CAO   OAB  CAZ   112.37  3.000
 LCR  H5    CAO  H4    106.36  3.000
 LCR  H5    CAO  CAL   108.34  3.000
 LCR  H4    CAO  CAL   111.29  3.000
 LCR  H5    CAO  OAB   110.94  3.000
 LCR  H4    CAO  OAB   110.49  3.000
 LCR  CAL   CAO  OAB   109.38  3.000
 LCR  H7    CAL  H6    106.26  3.000
 LCR  H7    CAL  NAF   108.29  3.000
 LCR  H6    CAL  NAF   112.22  3.000
 LCR  H7    CAL  CAO   108.41  3.000
 LCR  H6    CAL  CAO   107.59  3.000
 LCR  NAF   CAL  CAO   113.75  3.000
 LCR  CAI   NAF  CAJ   109.54  3.000
 LCR  CAJ   NAF  CAL   111.71  3.000
 LCR  CAI   NAF  CAL   112.94  3.000
 LCR  H10   CAJ  H9    107.08  3.000
 LCR  H10   CAJ  CAH   108.96  3.000
 LCR  H9    CAJ  CAH   108.80  3.000
 LCR  H10   CAJ  NAF   109.13  3.000
 LCR  H9    CAJ  NAF   111.87  3.000
 LCR  CAH   CAJ  NAF   110.89  3.000
 LCR  H12   CAH  H11   107.18  3.000
 LCR  H12   CAH  NAE   111.36  3.000
 LCR  H11   CAH  NAE   110.03  3.000
 LCR  H12   CAH  CAJ   109.32  3.000
 LCR  H11   CAH  CAJ   108.59  3.000
 LCR  NAE   CAH  CAJ   110.28  3.000
 LCR  H14   CAI  H13   106.97  3.000
 LCR  H14   CAI  CAG   108.96  3.000
 LCR  H13   CAI  CAG   108.38  3.000
 LCR  H14   CAI  NAF   111.41  3.000
 LCR  H13   CAI  NAF   110.04  3.000
 LCR  CAG   CAI  NAF   110.95  3.000
 LCR  H16   CAG  H15   107.03  3.000
 LCR  H16   CAG  NAE   110.04  3.000
 LCR  H15   CAG  NAE   111.15  3.000
 LCR  H16   CAG  CAI   108.50  3.000
 LCR  H15   CAG  CAI   109.41  3.000
 LCR  NAE   CAG  CAI   110.60  3.000
 LCR  CAK   NAE  CAG   112.03  3.000
 LCR  CAK   NAE  CAH   113.10  3.000
 LCR  CAG   NAE  CAH   108.61  3.000
 LCR  H18   CAK  CAN   107.23  3.000
 LCR  H18   CAK  CAM   107.41  3.000
 LCR  CAN   CAK  CAM   107.67  3.000
 LCR  H18   CAK  NAE   110.71  3.000
 LCR  CAN   CAK  NAE   112.17  3.000
 LCR  CAM   CAK  NAE   111.43  3.000
 LCR  CAQ   CAM  CAP   118.54  3.000
 LCR  CAP   CAM  CAK   120.10  3.000
 LCR  CAQ   CAM  CAK   121.31  3.000
 LCR  H19   CAP  CAT   118.86  3.000
 LCR  H19   CAP  CAM   119.90  3.000
 LCR  CAT   CAP  CAM   121.24  3.000
 LCR  H20   CAT  CAX   120.70  3.000
 LCR  H20   CAT  CAP   120.29  3.000
 LCR  CAX   CAT  CAP   119.01  3.000
 LCR  CAU   CAX  CLAA  119.46  3.000
 LCR  CAU   CAX  CAT   120.95  3.000
 LCR  CLAA  CAX  CAT   119.58  3.000
 LCR  H21   CAU  CAQ   120.25  3.000
 LCR  H21   CAU  CAX   120.57  3.000
 LCR  CAQ   CAU  CAX   119.18  3.000
 LCR  H22   CAQ  CAU   119.16  3.000
 LCR  H22   CAQ  CAM   119.76  3.000
 LCR  CAU   CAQ  CAM   121.08  3.000
 LCR  CAS   CAN  CAR   118.82  3.000
 LCR  CAR   CAN  CAK   119.82  3.000
 LCR  CAS   CAN  CAK   121.32  3.000
 LCR  H23   CAR  CAV   119.62  3.000
 LCR  H23   CAR  CAN   119.58  3.000
 LCR  CAV   CAR  CAN   120.80  3.000
 LCR  H24   CAV  CAY   120.22  3.000
 LCR  H24   CAV  CAR   119.72  3.000
 LCR  CAY   CAV  CAR   120.05  3.000
 LCR  H25   CAY  CAW   120.21  3.000
 LCR  H25   CAY  CAV   120.30  3.000
 LCR  CAW   CAY  CAV   119.49  3.000
 LCR  H26   CAW  CAS   119.64  3.000
 LCR  H26   CAW  CAY   120.04  3.000
 LCR  CAS   CAW  CAY   120.32  3.000
 LCR  H27   CAS  CAW   119.54  3.000
 LCR  H27   CAS  CAN   119.94  3.000
 LCR  CAW   CAS  CAN   120.51  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
 LCR  CONST_01  CAX   CAU  CAQ  CAM      0.00   0.0  0
 LCR  CONST_02  CAX   CAT  CAP  CAM      0.00   0.0  0
 LCR  CONST_03  CAU   CAQ  CAM  CAP      0.00   0.0  0
 LCR  CONST_04  CAU   CAX  CAT  CAP      0.00   0.0  0
 LCR  CONST_05  CAQ   CAU  CAX  CAT      0.00   0.0  0
 LCR  CONST_06  CAQ   CAM  CAP  CAT      0.00   0.0  0
 LCR  CONST_07  CAY   CAW  CAS  CAN      0.00   0.0  0
 LCR  CONST_08  CAY   CAV  CAR  CAN      0.00   0.0  0
 LCR  CONST_09  CAW   CAS  CAN  CAR      0.00   0.0  0
 LCR  CONST_10  CAW   CAY  CAV  CAR      0.00   0.0  0
 LCR  CONST_11  CAS   CAW  CAY  CAV      0.00   0.0  0
 LCR  CONST_12  CAS   CAN  CAR  CAV      0.00   0.0  0
 LCR  CONST_13  CAU   CAQ  CAM  CAK    180.00   0.0  0
 LCR  CONST_14  CAT   CAP  CAM  CAK    180.00   0.0  0
 LCR  CONST_15  CAW   CAS  CAN  CAK    180.00   0.0  0
 LCR  CONST_16  CAV   CAR  CAN  CAK    180.00   0.0  0
 LCR  CONST_17  CLAA  CAX  CAT  CAP    180.00   0.0  0
 LCR  CONST_18  CAQ   CAU  CAX  CLAA   180.00   0.0  0
 LCR  CONST_19  H21   CAU  CAQ  CAM    180.00   0.0  0
 LCR  CONST_20  H20   CAT  CAP  CAM    180.00   0.0  0
 LCR  CONST_21  H22   CAQ  CAM  CAP    180.00   0.0  0
 LCR  CONST_22  H19   CAP  CAT  CAX    180.00   0.0  0
 LCR  CONST_23  H26   CAW  CAS  CAN    180.00   0.0  0
 LCR  CONST_24  H24   CAV  CAR  CAN    180.00   0.0  0
 LCR  CONST_25  H27   CAS  CAN  CAR    180.00   0.0  0
 LCR  CONST_26  H25   CAY  CAV  CAR    180.00   0.0  0
 LCR  CONST_27  H23   CAR  CAV  CAY    180.00   0.0  0
 LCR  CONST_28  H1    OAD  CBA  OAC      0.00   0.0  0
 LCR  Var_01    NAE   CAG  CAI  NAF    -58.55  30.0  1
 LCR  Var_02    NAE   CAH  CAJ  NAF     59.31  30.0  1
 LCR  Var_03    CAG   CAI  NAF  CAJ     56.83  30.0  1
 LCR  Var_04    CAG   NAE  CAH  CAJ    -59.06  30.0  1
 LCR  Var_05    CAI   NAF  CAJ  CAH    -57.28  30.0  1
 LCR  Var_06    CAI   CAG  NAE  CAH     58.78  30.0  1
 LCR  Var_07    NAF   CAL  CAO  OAB     60.92  30.0  2
 LCR  Var_08    OAB   CAZ  CBA  OAC      1.22  30.0  1
 LCR  Var_09    CAL   CAO  OAB  CAZ   -179.56  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
 LCR  chir_01  CAK  NAE  CAM  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
 LCR  plan-1  CAK   0.020
 LCR  plan-1  CAM   0.020
 LCR  plan-1  CAP   0.020
 LCR  plan-1  CAT   0.020
 LCR  plan-1  CAX   0.020
 LCR  plan-1  CLAA  0.020
 LCR  plan-1  CAU   0.020
 LCR  plan-1  CAQ   0.020
 LCR  plan-1  H19   0.020
 LCR  plan-1  H20   0.020
 LCR  plan-1  H21   0.020
 LCR  plan-1  H22   0.020
 LCR  plan-2  CAK   0.020
 LCR  plan-2  CAN   0.020
 LCR  plan-2  CAR   0.020
 LCR  plan-2  CAV   0.020
 LCR  plan-2  CAY   0.020
 LCR  plan-2  CAW   0.020
 LCR  plan-2  CAS   0.020
 LCR  plan-2  H23   0.020
 LCR  plan-2  H24   0.020
 LCR  plan-2  H25   0.020
 LCR  plan-2  H26   0.020
 LCR  plan-2  H27   0.020
 LCR  plan-3  OAC   0.020
 LCR  plan-3  CBA   0.020
 LCR  plan-3  OAD   0.020
 LCR  plan-3  CAZ   0.020
 LCR  plan-3  H1    0.020

