# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 16:50:18 2021
#   Inital geometry file: a 118 line input string
#   Ligand name: (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
#
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
 ZZH  ZZH  '(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid'  ligand  45  25  .  2022-07-22  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZH
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
 ZZH  CAK   C  CR16  0  -0.299  19.4639  60.9778  16.3362
 ZZH  CAG   C  CR16  0  -0.243  19.4336  60.8472  14.9541
 ZZH  CAD   C  CR16  0  -0.269  18.4442  61.4817  14.2144
 ZZH  CAH   C  CR16  0  -0.240  17.4837  62.2449  14.8660
 ZZH  CAL   C  CR16  0  -0.305  17.5152  62.3694  16.2482
 ZZH  CAW   C  CR6   0   0.141  18.5042  61.7378  16.9987
 ZZH  CAR   C  CH2   0  -0.552  18.5400  61.9003  18.4927
 ZZH  CAY   C  CH1   0  -0.078  19.2558  63.1946  18.8979
 ZZH  CAT   C  C     0   0.509  19.2746  63.3211  20.4152
 ZZH  OAB   O  OH1   0  -0.588  18.0881  63.6818  20.8775
 ZZH  OAA   O  O     0  -0.417  20.2355  63.0906  21.0990
 ZZH  OAS   O  O2    0  -0.471  20.5624  63.1229  18.4043
 ZZH  CAX   C  CR6   0   0.380  21.3213  64.2429  18.3467
 ZZH  CAP   C  CR16  0  -0.337  22.5903  64.0881  17.7925
 ZZH  CAN   C  CR16  0  -0.299  23.4381  65.1755  17.6820
 ZZH  CAO   C  CR16  0  -0.356  20.9185  65.5017  18.7784
 ZZH  CAM   C  CR16  0  -0.273  21.7857  66.5823  18.6576
 ZZH  CAV   C  CR6   0   0.098  23.0565  66.4449  18.1155
 ZZH  CAQ   C  CH2   0  -0.561  24.0231  67.6044  18.0274
 ZZH  CAU   C  CR6   0   0.109  23.3570  68.9329  17.7925
 ZZH  CAI   C  CR16  0  -0.292  22.8503  69.2541  16.5339
 ZZH  CAE   C  CR16  0  -0.243  22.2117  70.4654  16.3135
 ZZH  CAC   C  CR16  0  -0.270  22.0646  71.3769  17.3533
 ZZH  CAF   C  CR16  0  -0.243  22.5641  71.0672  18.6101
 ZZH  CAJ   C  CR16  0  -0.306  23.2065  69.8531  18.8251
 ZZH  HAK   H  HCR6  0   0.246  20.2388  60.4797  16.9057
 ZZH  HAG   H  HCR6  0   0.254  20.1852  60.2503  14.4536
 ZZH  HAD   H  HCR6  0   0.255  18.4193  61.3786  13.1372
 ZZH  HAH   H  HCR6  0   0.255  16.7053  62.7388  14.2985
 ZZH  HAL   H  HCR6  0   0.249  16.7574  62.9599  16.7507
 ZZH  HAR   H  HCH2  0   0.281  17.5241  61.9339  18.8884
 ZZH  HARA  H  HCH2  0   0.275  19.0411  61.0494  18.9596
 ZZH  HAY   H  HCH1  0   0.281  18.7088  64.0426  18.4667
 ZZH  HOAB  H  HOH1  0   0.489  18.0933  63.7037  21.8469
 ZZH  HAP   H  HCR6  0   0.262  22.9054  63.1116  17.4462
 ZZH  HAN   H  HCR6  0   0.251  24.4193  65.0306  17.2450
 ZZH  HAO   H  HCR6  0   0.271  19.9403  65.6801  19.2057
 ZZH  HAM   H  HCR6  0   0.254  21.4434  67.5522  18.9969
 ZZH  HAQ   H  HCH2  0   0.265  24.6125  67.6523  18.9481
 ZZH  HAQA  H  HCH2  0   0.260  24.7384  67.4063  17.2252
 ZZH  HAI   H  HCR6  0   0.247  22.9576  68.5477  15.7186
 ZZH  HAE   H  HCR6  0   0.254  21.8278  70.7009  15.3290
 ZZH  HAC   H  HCR6  0   0.254  21.5651  72.3218  17.1820
 ZZH  HAF   H  HCR6  0   0.254  22.4555  71.7697  19.4266
 ZZH  HAJ   H  HCR6  0   0.249  23.5947  69.6180  19.8096

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
 ZZH  CAK  CAG   aromatic  1.389  0.020  1.389
 ZZH  CAK  CAW   aromatic  1.392  0.020  1.392
 ZZH  CAG  CAD   aromatic  1.389  0.020  1.389
 ZZH  CAD  CAH   aromatic  1.389  0.020  1.389
 ZZH  CAH  CAL   aromatic  1.388  0.020  1.388
 ZZH  CAL  CAW   aromatic  1.393  0.020  1.393
 ZZH  CAW  CAR   single    1.503  0.020  1.503
 ZZH  CAR  CAY   single    1.534  0.020  1.534
 ZZH  CAY  CAT   single    1.523  0.020  1.523
 ZZH  CAY  OAS   single    1.399  0.020  1.399
 ZZH  CAT  OAB   single    1.323  0.020  1.323
 ZZH  CAT  OAA   double    1.202  0.020  1.202
 ZZH  OAS  CAX   single    1.354  0.020  1.354
 ZZH  CAX  CAP   aromatic  1.393  0.020  1.393
 ZZH  CAX  CAO   aromatic  1.390  0.020  1.390
 ZZH  CAP  CAN   aromatic  1.383  0.020  1.383
 ZZH  CAN  CAV   aromatic  1.395  0.020  1.395
 ZZH  CAO  CAM   aromatic  1.391  0.020  1.391
 ZZH  CAM  CAV   aromatic  1.388  0.020  1.388
 ZZH  CAV  CAQ   single    1.512  0.020  1.512
 ZZH  CAQ  CAU   single    1.505  0.020  1.505
 ZZH  CAU  CAI   aromatic  1.394  0.020  1.394
 ZZH  CAU  CAJ   aromatic  1.391  0.020  1.391
 ZZH  CAI  CAE   aromatic  1.387  0.020  1.387
 ZZH  CAE  CAC   aromatic  1.391  0.020  1.391
 ZZH  CAC  CAF   aromatic  1.387  0.020  1.387
 ZZH  CAF  CAJ   aromatic  1.390  0.020  1.390
 ZZH  CAK  HAK   single    0.930  0.020  1.080
 ZZH  CAG  HAG   single    0.930  0.020  1.080
 ZZH  CAD  HAD   single    0.930  0.020  1.080
 ZZH  CAH  HAH   single    0.930  0.020  1.080
 ZZH  CAL  HAL   single    0.930  0.020  1.080
 ZZH  CAR  HAR   single    0.970  0.020  1.090
 ZZH  CAR  HARA  single    0.970  0.020  1.090
 ZZH  CAY  HAY   single    0.970  0.020  1.090
 ZZH  OAB  HOAB  single    0.850  0.020  0.980
 ZZH  CAP  HAP   single    0.930  0.020  1.080
 ZZH  CAN  HAN   single    0.930  0.020  1.080
 ZZH  CAO  HAO   single    0.930  0.020  1.080
 ZZH  CAM  HAM   single    0.930  0.020  1.080
 ZZH  CAQ  HAQ   single    0.970  0.020  1.090
 ZZH  CAQ  HAQA  single    0.970  0.020  1.090
 ZZH  CAI  HAI   single    0.930  0.020  1.080
 ZZH  CAE  HAE   single    0.930  0.020  1.080
 ZZH  CAC  HAC   single    0.930  0.020  1.080
 ZZH  CAF  HAF   single    0.930  0.020  1.080
 ZZH  CAJ  HAJ   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
 ZZH  HAK   CAK  CAW  119.61  3.000
 ZZH  HAK   CAK  CAG  119.72  3.000
 ZZH  CAW   CAK  CAG  120.67  3.000
 ZZH  HAG   CAG  CAD  120.02  3.000
 ZZH  HAG   CAG  CAK  119.80  3.000
 ZZH  CAD   CAG  CAK  120.18  3.000
 ZZH  HAD   CAD  CAH  120.21  3.000
 ZZH  HAD   CAD  CAG  120.19  3.000
 ZZH  CAH   CAD  CAG  119.59  3.000
 ZZH  HAH   CAH  CAL  119.82  3.000
 ZZH  HAH   CAH  CAD  120.13  3.000
 ZZH  CAL   CAH  CAD  120.04  3.000
 ZZH  HAL   CAL  CAW  119.57  3.000
 ZZH  HAL   CAL  CAH  119.63  3.000
 ZZH  CAW   CAL  CAH  120.80  3.000
 ZZH  CAR   CAW  CAL  120.23  3.000
 ZZH  CAR   CAW  CAK  121.04  3.000
 ZZH  CAL   CAW  CAK  118.72  3.000
 ZZH  HARA  CAR  HAR  107.23  3.000
 ZZH  HARA  CAR  CAY  109.29  3.000
 ZZH  HAR   CAR  CAY  108.23  3.000
 ZZH  HARA  CAR  CAW  110.59  3.000
 ZZH  HAR   CAR  CAW  109.97  3.000
 ZZH  CAY   CAR  CAW  111.41  3.000
 ZZH  HAY   CAY  OAS  111.51  3.000
 ZZH  HAY   CAY  CAT  109.48  3.000
 ZZH  OAS   CAY  CAT  110.14  3.000
 ZZH  HAY   CAY  CAR  108.40  3.000
 ZZH  OAS   CAY  CAR  107.43  3.000
 ZZH  CAT   CAY  CAR  109.83  3.000
 ZZH  OAA   CAT  OAB  124.78  3.000
 ZZH  OAA   CAT  CAY  124.12  3.000
 ZZH  OAB   CAT  CAY  111.08  3.000
 ZZH  HOAB  OAB  CAT  110.52  3.000
 ZZH  CAX   OAS  CAY  119.75  3.000
 ZZH  CAO   CAX  CAP  119.21  3.000
 ZZH  CAO   CAX  OAS  124.98  3.000
 ZZH  CAP   CAX  OAS  115.81  3.000
 ZZH  HAP   CAP  CAN  120.33  3.000
 ZZH  HAP   CAP  CAX  119.50  3.000
 ZZH  CAN   CAP  CAX  120.17  3.000
 ZZH  HAN   CAN  CAV  119.65  3.000
 ZZH  HAN   CAN  CAP  118.81  3.000
 ZZH  CAV   CAN  CAP  121.54  3.000
 ZZH  HAO   CAO  CAM  118.02  3.000
 ZZH  HAO   CAO  CAX  122.26  3.000
 ZZH  CAM   CAO  CAX  119.72  3.000
 ZZH  HAM   CAM  CAV  120.02  3.000
 ZZH  HAM   CAM  CAO  118.13  3.000
 ZZH  CAV   CAM  CAO  121.85  3.000
 ZZH  CAQ   CAV  CAM  122.14  3.000
 ZZH  CAQ   CAV  CAN  120.33  3.000
 ZZH  CAM   CAV  CAN  117.51  3.000
 ZZH  HAQA  CAQ  HAQ  105.84  3.000
 ZZH  HAQA  CAQ  CAU  109.59  3.000
 ZZH  HAQ   CAQ  CAU  109.34  3.000
 ZZH  HAQA  CAQ  CAV  108.79  3.000
 ZZH  HAQ   CAQ  CAV  109.20  3.000
 ZZH  CAU   CAQ  CAV  113.78  3.000
 ZZH  CAJ   CAU  CAI  118.57  3.000
 ZZH  CAJ   CAU  CAQ  121.07  3.000
 ZZH  CAI   CAU  CAQ  120.35  3.000
 ZZH  HAI   CAI  CAE  119.67  3.000
 ZZH  HAI   CAI  CAU  119.53  3.000
 ZZH  CAE   CAI  CAU  120.80  3.000
 ZZH  HAE   CAE  CAC  119.99  3.000
 ZZH  HAE   CAE  CAI  119.85  3.000
 ZZH  CAC   CAE  CAI  120.15  3.000
 ZZH  HAC   CAC  CAF  120.29  3.000
 ZZH  HAC   CAC  CAE  120.18  3.000
 ZZH  CAF   CAC  CAE  119.53  3.000
 ZZH  HAF   CAF  CAJ  119.77  3.000
 ZZH  HAF   CAF  CAC  120.15  3.000
 ZZH  CAJ   CAF  CAC  120.09  3.000
 ZZH  HAJ   CAJ  CAF  119.68  3.000
 ZZH  HAJ   CAJ  CAU  119.46  3.000
 ZZH  CAF   CAJ  CAU  120.85  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
 ZZH  CONST_01  CAH   CAD  CAG  CAK     0.00   0.0  0
 ZZH  CONST_02  CAH   CAL  CAW  CAK     0.00   0.0  0
 ZZH  CONST_03  CAL   CAW  CAK  CAG     0.00   0.0  0
 ZZH  CONST_04  CAL   CAH  CAD  CAG     0.00   0.0  0
 ZZH  CONST_05  CAW   CAK  CAG  CAD     0.00   0.0  0
 ZZH  CONST_06  CAW   CAL  CAH  CAD     0.00   0.0  0
 ZZH  CONST_07  CAV   CAN  CAP  CAX     0.00   0.0  0
 ZZH  CONST_08  CAV   CAM  CAO  CAX     0.00   0.0  0
 ZZH  CONST_09  CAM   CAO  CAX  CAP     0.00   0.0  0
 ZZH  CONST_10  CAM   CAV  CAN  CAP     0.00   0.0  0
 ZZH  CONST_11  CAO   CAX  CAP  CAN     0.00   0.0  0
 ZZH  CONST_12  CAO   CAM  CAV  CAN     0.00   0.0  0
 ZZH  CONST_13  CAC   CAE  CAI  CAU     0.00   0.0  0
 ZZH  CONST_14  CAC   CAF  CAJ  CAU     0.00   0.0  0
 ZZH  CONST_15  CAF   CAJ  CAU  CAI     0.00   0.0  0
 ZZH  CONST_16  CAF   CAC  CAE  CAI     0.00   0.0  0
 ZZH  CONST_17  CAJ   CAU  CAI  CAE     0.00   0.0  0
 ZZH  CONST_18  CAJ   CAF  CAC  CAE     0.00   0.0  0
 ZZH  CONST_19  CAR   CAW  CAK  CAG   180.00   0.0  0
 ZZH  CONST_20  CAR   CAW  CAL  CAH   180.00   0.0  0
 ZZH  CONST_21  CAN   CAP  CAX  OAS   180.00   0.0  0
 ZZH  CONST_22  CAM   CAO  CAX  OAS   180.00   0.0  0
 ZZH  CONST_23  CAQ   CAV  CAN  CAP   180.00   0.0  0
 ZZH  CONST_24  CAQ   CAV  CAM  CAO   180.00   0.0  0
 ZZH  CONST_25  CAE   CAI  CAU  CAQ   180.00   0.0  0
 ZZH  CONST_26  CAF   CAJ  CAU  CAQ   180.00   0.0  0
 ZZH  CONST_27  HAD   CAD  CAG  CAK   180.00   0.0  0
 ZZH  CONST_28  HAL   CAL  CAW  CAK   180.00   0.0  0
 ZZH  CONST_29  HAH   CAH  CAD  CAG   180.00   0.0  0
 ZZH  CONST_30  HAK   CAK  CAG  CAD   180.00   0.0  0
 ZZH  CONST_31  HAG   CAG  CAD  CAH   180.00   0.0  0
 ZZH  CONST_32  HAN   CAN  CAP  CAX   180.00   0.0  0
 ZZH  CONST_33  HAM   CAM  CAO  CAX   180.00   0.0  0
 ZZH  CONST_34  HAO   CAO  CAX  CAP   180.00   0.0  0
 ZZH  CONST_35  HAP   CAP  CAX  CAO   180.00   0.0  0
 ZZH  CONST_36  HAE   CAE  CAI  CAU   180.00   0.0  0
 ZZH  CONST_37  HAF   CAF  CAJ  CAU   180.00   0.0  0
 ZZH  CONST_38  HAJ   CAJ  CAU  CAI   180.00   0.0  0
 ZZH  CONST_39  HAC   CAC  CAE  CAI   180.00   0.0  0
 ZZH  CONST_40  HAI   CAI  CAE  CAC   180.00   0.0  0
 ZZH  CONST_41  HOAB  OAB  CAT  CAY   180.00   0.0  0
 ZZH  Var_01    CAU   CAQ  CAV  CAN   148.39  30.0  2
 ZZH  Var_02    CAI   CAU  CAQ  CAV   -74.82  30.0  2
 ZZH  Var_03    CAY   CAR  CAW  CAK    95.51  30.0  2
 ZZH  Var_04    CAP   CAX  OAS  CAY  -177.56  30.0  2

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
 ZZH  chir_01  CAY  CAR  CAT  OAS  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
 ZZH  plan-1  CAK   0.020
 ZZH  plan-1  CAG   0.020
 ZZH  plan-1  CAD   0.020
 ZZH  plan-1  CAH   0.020
 ZZH  plan-1  CAL   0.020
 ZZH  plan-1  CAW   0.020
 ZZH  plan-1  CAR   0.020
 ZZH  plan-1  HAK   0.020
 ZZH  plan-1  HAG   0.020
 ZZH  plan-1  HAD   0.020
 ZZH  plan-1  HAH   0.020
 ZZH  plan-1  HAL   0.020
 ZZH  plan-2  OAS   0.020
 ZZH  plan-2  CAX   0.020
 ZZH  plan-2  CAP   0.020
 ZZH  plan-2  CAN   0.020
 ZZH  plan-2  CAO   0.020
 ZZH  plan-2  CAM   0.020
 ZZH  plan-2  CAV   0.020
 ZZH  plan-2  CAQ   0.020
 ZZH  plan-2  HAP   0.020
 ZZH  plan-2  HAN   0.020
 ZZH  plan-2  HAO   0.020
 ZZH  plan-2  HAM   0.020
 ZZH  plan-3  CAQ   0.020
 ZZH  plan-3  CAU   0.020
 ZZH  plan-3  CAI   0.020
 ZZH  plan-3  CAE   0.020
 ZZH  plan-3  CAC   0.020
 ZZH  plan-3  CAF   0.020
 ZZH  plan-3  CAJ   0.020
 ZZH  plan-3  HAI   0.020
 ZZH  plan-3  HAE   0.020
 ZZH  plan-3  HAC   0.020
 ZZH  plan-3  HAF   0.020
 ZZH  plan-3  HAJ   0.020
 ZZH  plan-4  CAY   0.020
 ZZH  plan-4  CAT   0.020
 ZZH  plan-4  OAB   0.020
 ZZH  plan-4  OAA   0.020
 ZZH  plan-4  HOAB  0.020

