# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 13:28:08 2020
#   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  44  25  .  2022-07-22  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_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  -0.305  -3.6287  -1.9933   1.1590
 ZZH  CAG   C  CR16   0  -0.244  -3.4386  -3.3692   1.1494
 ZZH  CAD   C  CR16   0  -0.274  -3.4127  -4.0608  -0.0546
 ZZH  CAH   C  CR16   0  -0.241  -3.5816  -3.3672  -1.2465
 ZZH  CAL   C  CR16   0  -0.310  -3.7756  -1.9926  -1.2303
 ZZH  CAW   C  CR6    0   0.149  -3.8015  -1.2875  -0.0285
 ZZH  CAR   C  CH2    0  -0.548  -3.9784   0.2048  -0.0246
 ZZH  CAY   C  CH1    0  -0.083  -2.6778   0.9471  -0.3270
 ZZH  CAT   C  C      0   0.382  -2.9309   2.4741  -0.3360
 ZZH  OAB   O  OC    -1  -0.611  -3.4682   2.9037  -1.3750
 ZZH  OAA   O  O      0  -0.584  -2.6165   3.1105   0.6816
 ZZH  OAS   O  O2     0  -0.474  -1.7492   0.5491   0.6622
 ZZH  CAX   C  CR6    0   0.390  -0.4543   0.8696   0.5094
 ZZH  CAP   C  CR16   0  -0.346   0.4093   0.4515   1.5266
 ZZH  CAN   C  CR16   0  -0.277   1.7648   0.7093   1.4482
 ZZH  CAO   C  CR16   0  -0.363   0.0780   1.5492  -0.5834
 ZZH  CAM   C  CR16   0  -0.314   1.4457   1.7987  -0.6428
 ZZH  CAV   C  CR6    0   0.123   2.3125   1.3897   0.3602
 ZZH  CAQ   C  CH2    0  -0.608   3.7955   1.6443   0.2715
 ZZH  CAU   C  C      0   0.153   4.5762   0.3876  -0.0261
 ZZH  CAI   C  C1     0  -0.292   4.4557  -0.2401  -1.2657
 ZZH  CAE   C  C1     0  -0.240   5.1597  -1.4015  -1.5459
 ZZH  CAC   C  C1     0  -0.273   5.9958  -1.9606  -0.5853
 ZZH  CAF   C  C1     0  -0.240   6.1218  -1.3458   0.6518
 ZZH  CAJ   C  C1     0  -0.327   5.4167  -0.1791   0.9266
 ZZH  HAK   H  HCR6   0   0.241  -3.6496  -1.4602   2.1022
 ZZH  HAG   H  HCR6   0   0.251  -3.3090  -3.9019   2.0830
 ZZH  HAD   H  HCR6   0   0.252  -3.2667  -5.1333  -0.0644
 ZZH  HAH   H  HCR6   0   0.251  -3.5661  -3.8987  -2.1897
 ZZH  HAL   H  HCR6   0   0.245  -3.9135  -1.4595  -2.1646
 ZZH  HAR   H  HCH2   0   0.258  -4.7078   0.4984  -0.7816
 ZZH  HARA  H  HCH2   0   0.251  -4.3689   0.5356   0.9418
 ZZH  HAY   H  HCH1   0   0.223  -2.3262   0.6322  -1.3189
 ZZH  HAP   H  HCR6   0   0.253   0.0038  -0.0761   2.3815
 ZZH  HAN   H  HCR6   0   0.244   2.4087   0.3708   2.2523
 ZZH  HAO   H  HCR6   0   0.267  -0.5437   1.8982  -1.3967
 ZZH  HAM   H  HCR6   0   0.247   1.8373   2.3313  -1.5021
 ZZH  HAQ   H  HCH2   0   0.264   3.9863   2.3864  -0.5080
 ZZH  HAQA  H  HCH2   0   0.262   4.1553   2.0785   1.2074
 ZZH  HAI   H  H      0   0.246   3.8022   0.1851  -2.0191
 ZZH  HAE   H  H      0   0.253   5.0580  -1.8714  -2.5159
 ZZH  HAC   H  H      0   0.253   6.5437  -2.8686  -0.8020
 ZZH  HAF   H  H      0   0.253   6.7707  -1.7722   1.4062
 ZZH  HAJ   H  H      0   0.247   5.5239   0.2955   1.8952

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  1.394  0.020  1.394
 ZZH  CAW  CAR   single    1.503  0.020  1.503
 ZZH  CAR  CAY   single    1.528  0.020  1.528
 ZZH  CAY  CAT   single    1.548  0.020  1.548
 ZZH  CAY  OAS   single    1.414  0.020  1.414
 ZZH  CAT  OAB   deloc     1.246  0.020  1.246
 ZZH  CAT  OAA   deloc     1.241  0.020  1.241
 ZZH  OAS  CAX   single    1.343  0.020  1.343
 ZZH  CAX  CAP   aromatic  1.398  0.020  1.398
 ZZH  CAX  CAO   aromatic  1.393  0.020  1.393
 ZZH  CAP  CAN   aromatic  1.382  0.020  1.382
 ZZH  CAN  CAV   aromatic  1.395  0.020  1.395
 ZZH  CAO  CAM   aromatic  1.392  0.020  1.392
 ZZH  CAM  CAV   aromatic  1.387  0.020  1.387
 ZZH  CAV  CAQ   single    1.507  0.020  1.507
 ZZH  CAQ  CAU   single    1.509  0.020  1.509
 ZZH  CAU  CAI   aromatic  1.395  0.020  1.395
 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  1.391  0.020  1.391
 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  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  119.38  3.000
 ZZH  HAK   CAK  CAG  119.74  3.000
 ZZH  CAW   CAK  CAG  120.88  3.000
 ZZH  HAG   CAG  CAD  120.02  3.000
 ZZH  HAG   CAG  CAK  119.85  3.000
 ZZH  CAD   CAG  CAK  120.13  3.000
 ZZH  HAD   CAD  CAH  120.22  3.000
 ZZH  HAD   CAD  CAG  120.26  3.000
 ZZH  CAH   CAD  CAG  119.52  3.000
 ZZH  HAH   CAH  CAL  119.88  3.000
 ZZH  HAH   CAH  CAD  120.03  3.000
 ZZH  CAL   CAH  CAD  120.09  3.000
 ZZH  HAL   CAL  CAW  119.47  3.000
 ZZH  HAL   CAL  CAH  119.63  3.000
 ZZH  CAW   CAL  CAH  120.90  3.000
 ZZH  CAR   CAW  CAL  120.45  3.000
 ZZH  CAR   CAW  CAK  121.06  3.000
 ZZH  CAL   CAW  CAK  118.47  3.000
 ZZH  HARA  CAR  HAR  107.04  3.000
 ZZH  HARA  CAR  CAY  109.39  3.000
 ZZH  HAR   CAR  CAY  107.51  3.000
 ZZH  HARA  CAR  CAW  110.16  3.000
 ZZH  HAR   CAR  CAW  110.12  3.000
 ZZH  CAY   CAR  CAW  112.44  3.000
 ZZH  HAY   CAY  OAS  109.93  3.000
 ZZH  HAY   CAY  CAT  109.26  3.000
 ZZH  OAS   CAY  CAT  112.90  3.000
 ZZH  HAY   CAY  CAR  108.18  3.000
 ZZH  OAS   CAY  CAR  106.50  3.000
 ZZH  CAT   CAY  CAR  109.95  3.000
 ZZH  OAA   CAT  OAB  128.05  3.000
 ZZH  OAA   CAT  CAY  117.38  3.000
 ZZH  OAB   CAT  CAY  114.54  3.000
 ZZH  CAX   OAS  CAY  119.12  3.000
 ZZH  CAO   CAX  CAP  118.73  3.000
 ZZH  CAO   CAX  OAS  125.05  3.000
 ZZH  CAP   CAX  OAS  116.20  3.000
 ZZH  HAP   CAP  CAN  120.18  3.000
 ZZH  HAP   CAP  CAX  119.24  3.000
 ZZH  CAN   CAP  CAX  120.58  3.000
 ZZH  HAN   CAN  CAV  119.83  3.000
 ZZH  HAN   CAN  CAP  118.83  3.000
 ZZH  CAV   CAN  CAP  121.35  3.000
 ZZH  HAO   CAO  CAM  118.36  3.000
 ZZH  HAO   CAO  CAX  121.86  3.000
 ZZH  CAM   CAO  CAX  119.78  3.000
 ZZH  HAM   CAM  CAV  119.49  3.000
 ZZH  HAM   CAM  CAO  118.48  3.000
 ZZH  CAV   CAM  CAO  122.03  3.000
 ZZH  CAQ   CAV  CAM  121.49  3.000
 ZZH  CAQ   CAV  CAN  120.96  3.000
 ZZH  CAM   CAV  CAN  117.54  3.000
 ZZH  HAQA  CAQ  HAQ  106.47  3.000
 ZZH  HAQA  CAQ  CAU  109.24  3.000
 ZZH  HAQ   CAQ  CAU  109.54  3.000
 ZZH  HAQA  CAQ  CAV  109.92  3.000
 ZZH  HAQ   CAQ  CAV  109.17  3.000
 ZZH  CAU   CAQ  CAV  112.33  3.000
 ZZH  CAJ   CAU  CAI  118.53  3.000
 ZZH  CAJ   CAU  CAQ  121.11  3.000
 ZZH  CAI   CAU  CAQ  120.36  3.000
 ZZH  HAI   CAI  CAE  119.61  3.000
 ZZH  HAI   CAI  CAU  119.55  3.000
 ZZH  CAE   CAI  CAU  120.84  3.000
 ZZH  HAE   CAE  CAC  120.05  3.000
 ZZH  HAE   CAE  CAI  119.79  3.000
 ZZH  CAC   CAE  CAI  120.16  3.000
 ZZH  HAC   CAC  CAF  120.29  3.000
 ZZH  HAC   CAC  CAE  120.22  3.000
 ZZH  CAF   CAC  CAE  119.49  3.000
 ZZH  HAF   CAF  CAJ  119.78  3.000
 ZZH  HAF   CAF  CAC  120.09  3.000
 ZZH  CAJ   CAF  CAC  120.13  3.000
 ZZH  HAJ   CAJ  CAF  119.59  3.000
 ZZH  HAJ   CAJ  CAU  119.56  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  Var_01    CAU  CAQ  CAV  CAN   72.03  30.0  2
 ZZH  Var_02    CAI  CAU  CAQ  CAV   67.86  30.0  2
 ZZH  Var_03    CAY  CAR  CAW  CAK   98.17  30.0  2
 ZZH  Var_04    CAP  CAX  OAS  CAY  179.70  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

