# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:30:11 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3
#
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
 LRG  LRG  '(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid'  ligand  41  24  .  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_LRG
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
 LRG  CAI   C  CR16   0  -0.305  -3.9745  -1.4299   1.1648
 LRG  CAE   C  CR16   0  -0.244  -4.2535  -2.7884   1.0870
 LRG  CAC   C  CR16   0  -0.274  -4.5651  -3.3683  -0.1357
 LRG  CAF   C  CR16   0  -0.241  -4.6000  -2.5786  -1.2782
 LRG  CAJ   C  CR16   0  -0.309  -4.3245  -1.2206  -1.1938
 LRG  CAT   C  CR6    0   0.147  -4.0085  -0.6278   0.0273
 LRG  CAQ   C  CH2    0  -0.546  -3.6822   0.8375   0.0972
 LRG  CAX   C  CH1    0  -0.090  -2.2347   1.1346  -0.2939
 LRG  CAS   C  C      0   0.386  -1.9733   2.6598  -0.2481
 LRG  OAB   O  OC    -1  -0.610  -2.4827   3.2952  -1.1912
 LRG  OAA   O  O      0  -0.582  -1.3266   3.1021   0.7131
 LRG  OAR   O  O2     0  -0.471  -1.4217   0.4099   0.6095
 LRG  CAU   C  CR6    0   0.400  -0.1056   0.3114   0.3819
 LRG  CAN   C  CR16   0  -0.347   0.6363  -0.3823   1.3413
 LRG  CAP   C  CR16   0  -0.297   1.9977  -0.5584   1.1870
 LRG  CAM   C  CR16   0  -0.360   0.5549   0.8150  -0.7387
 LRG  CAO   C  CR16   0  -0.305   1.9224   0.6273  -0.8786
 LRG  CAW   C  CR6    0   0.064   2.6763  -0.0574   0.0724
 LRG  CAV   C  CR6    0   0.099   4.1311  -0.2451  -0.0874
 LRG  CAK   C  CR16   0  -0.319   4.9211   0.7337  -0.6955
 LRG  CAG   C  CR16   0  -0.239   6.2889   0.5572  -0.8448
 LRG  CAD   C  CR16   0  -0.272   6.9006  -0.6018  -0.3848
 LRG  CAH   C  CR16   0  -0.239   6.1280  -1.5826   0.2234
 LRG  CAL   C  CR16   0  -0.320   4.7595  -1.4071   0.3675
 LRG  HAI   H  HCR6   0   0.241  -3.7312  -0.9877   2.1233
 LRG  HAE   H  HCR6   0   0.251  -4.2276  -3.3961   1.9828
 LRG  HAC   H  HCR6   0   0.252  -4.7816  -4.4271  -0.1975
 LRG  HAF   H  HCR6   0   0.251  -4.8469  -3.0195  -2.2356
 LRG  HAJ   H  HCR6   0   0.245  -4.3582  -0.6108  -2.0900
 LRG  HAQ   H  HCH2   0   0.259  -4.3257   1.3976  -0.5828
 LRG  HAQA  H  HCH2   0   0.251  -3.8695   1.2206   1.1041
 LRG  HAX   H  HCH1   0   0.228  -2.0758   0.7689  -1.3172
 LRG  HAN   H  HCR6   0   0.257   0.1340  -0.7762   2.2160
 LRG  HAP   H  HCR6   0   0.251   2.5429  -1.0825   1.9626
 LRG  HAM   H  HCR6   0   0.271   0.0281   1.3494  -1.5172
 LRG  HAO   H  HCR6   0   0.252   2.4018   1.0176  -1.7677
 LRG  HAK   H  HCR6   0   0.251   4.4676   1.6543  -1.0413
 LRG  HAG   H  HCR6   0   0.255   6.8791   1.3337  -1.3144
 LRG  HAD   H  HCR6   0   0.255   7.9679  -0.7395  -0.4994
 LRG  HAH   H  HCR6   0   0.256   6.5899  -2.4934   0.5823
 LRG  HAL   H  HCR6   0   0.251   4.1725  -2.1941   0.8250

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
 LRG  CAC  CAF   aromatic  1.389  0.020  1.389
 LRG  CAC  CAE   aromatic  1.389  0.020  1.389
 LRG  CAF  CAJ   aromatic  1.388  0.020  1.388
 LRG  CAE  CAI   aromatic  1.389  0.020  1.389
 LRG  CAJ  CAT   aromatic  1.394  0.020  1.394
 LRG  CAI  CAT   aromatic  1.392  0.020  1.392
 LRG  CAT  CAQ   single    1.503  0.020  1.503
 LRG  CAG  CAD   aromatic  1.389  0.020  1.389
 LRG  CAG  CAK   aromatic  1.387  0.020  1.387
 LRG  CAD  CAH   aromatic  1.389  0.020  1.389
 LRG  CAO  CAM   aromatic  1.387  0.020  1.387
 LRG  CAO  CAW   aromatic  1.393  0.020  1.393
 LRG  CAK  CAV   aromatic  1.397  0.020  1.397
 LRG  CAM  CAU   aromatic  1.395  0.020  1.395
 LRG  CAH  CAL   aromatic  1.387  0.020  1.387
 LRG  CAV  CAL   aromatic  1.397  0.020  1.397
 LRG  CAV  CAW   single    1.476  0.020  1.476
 LRG  OAR  CAU   single    1.339  0.020  1.339
 LRG  OAR  CAX   single    1.415  0.020  1.415
 LRG  CAW  CAP   aromatic  1.398  0.020  1.398
 LRG  CAU  CAN   aromatic  1.397  0.020  1.397
 LRG  CAP  CAN   aromatic  1.381  0.020  1.381
 LRG  CAQ  CAX   single    1.529  0.020  1.529
 LRG  CAX  CAS   single    1.548  0.020  1.548
 LRG  CAS  OAA   deloc     1.240  0.020  1.240
 LRG  CAS  OAB   deloc     1.246  0.020  1.246
 LRG  CAI  HAI   single    0.930  0.020  1.080
 LRG  CAE  HAE   single    0.930  0.020  1.080
 LRG  CAC  HAC   single    0.930  0.020  1.080
 LRG  CAF  HAF   single    0.930  0.020  1.080
 LRG  CAJ  HAJ   single    0.930  0.020  1.080
 LRG  CAQ  HAQ   single    0.970  0.020  1.090
 LRG  CAQ  HAQA  single    0.970  0.020  1.090
 LRG  CAX  HAX   single    0.970  0.020  1.090
 LRG  CAN  HAN   single    0.930  0.020  1.080
 LRG  CAP  HAP   single    0.930  0.020  1.080
 LRG  CAM  HAM   single    0.930  0.020  1.080
 LRG  CAO  HAO   single    0.930  0.020  1.080
 LRG  CAK  HAK   single    0.930  0.020  1.080
 LRG  CAG  HAG   single    0.930  0.020  1.080
 LRG  CAD  HAD   single    0.930  0.020  1.080
 LRG  CAH  HAH   single    0.930  0.020  1.080
 LRG  CAL  HAL   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
 LRG  HAI   CAI  CAT  119.55  3.000
 LRG  HAI   CAI  CAE  119.60  3.000
 LRG  CAT   CAI  CAE  120.85  3.000
 LRG  HAE   CAE  CAC  119.97  3.000
 LRG  HAE   CAE  CAI  119.85  3.000
 LRG  CAC   CAE  CAI  120.18  3.000
 LRG  HAC   CAC  CAF  120.27  3.000
 LRG  HAC   CAC  CAE  120.24  3.000
 LRG  CAF   CAC  CAE  119.50  3.000
 LRG  HAF   CAF  CAJ  119.82  3.000
 LRG  HAF   CAF  CAC  120.10  3.000
 LRG  CAJ   CAF  CAC  120.07  3.000
 LRG  HAJ   CAJ  CAT  119.46  3.000
 LRG  HAJ   CAJ  CAF  119.59  3.000
 LRG  CAT   CAJ  CAF  120.95  3.000
 LRG  CAQ   CAT  CAJ  120.31  3.000
 LRG  CAQ   CAT  CAI  121.23  3.000
 LRG  CAJ   CAT  CAI  118.44  3.000
 LRG  HAQA  CAQ  HAQ  107.04  3.000
 LRG  HAQA  CAQ  CAX  109.25  3.000
 LRG  HAQ   CAQ  CAX  107.41  3.000
 LRG  HAQA  CAQ  CAT  110.32  3.000
 LRG  HAQ   CAQ  CAT  110.09  3.000
 LRG  CAX   CAQ  CAT  112.53  3.000
 LRG  HAX   CAX  OAR  109.95  3.000
 LRG  HAX   CAX  CAS  109.34  3.000
 LRG  OAR   CAX  CAS  112.87  3.000
 LRG  HAX   CAX  CAQ  108.10  3.000
 LRG  CAS   CAX  CAQ  110.11  3.000
 LRG  OAR   CAX  CAQ  106.33  3.000
 LRG  OAA   CAS  OAB  128.17  3.000
 LRG  OAB   CAS  CAX  114.27  3.000
 LRG  OAA   CAS  CAX  117.54  3.000
 LRG  CAU   OAR  CAX  119.59  3.000
 LRG  CAM   CAU  CAN  118.65  3.000
 LRG  CAN   CAU  OAR  116.21  3.000
 LRG  CAM   CAU  OAR  125.13  3.000
 LRG  HAN   CAN  CAP  120.07  3.000
 LRG  HAN   CAN  CAU  119.27  3.000
 LRG  CAP   CAN  CAU  120.66  3.000
 LRG  HAP   CAP  CAW  120.00  3.000
 LRG  HAP   CAP  CAN  118.54  3.000
 LRG  CAW   CAP  CAN  121.45  3.000
 LRG  HAM   CAM  CAO  118.32  3.000
 LRG  HAM   CAM  CAU  121.75  3.000
 LRG  CAO   CAM  CAU  119.93  3.000
 LRG  HAO   CAO  CAW  119.86  3.000
 LRG  HAO   CAO  CAM  118.06  3.000
 LRG  CAW   CAO  CAM  122.07  3.000
 LRG  CAV   CAW  CAO  121.47  3.000
 LRG  CAV   CAW  CAP  121.29  3.000
 LRG  CAO   CAW  CAP  117.24  3.000
 LRG  CAL   CAV  CAK  118.04  3.000
 LRG  CAL   CAV  CAW  120.93  3.000
 LRG  CAK   CAV  CAW  121.03  3.000
 LRG  HAK   CAK  CAG  119.13  3.000
 LRG  HAK   CAK  CAV  119.85  3.000
 LRG  CAG   CAK  CAV  121.01  3.000
 LRG  HAG   CAG  CAD  120.14  3.000
 LRG  HAG   CAG  CAK  119.54  3.000
 LRG  CAD   CAG  CAK  120.32  3.000
 LRG  HAD   CAD  CAH  120.34  3.000
 LRG  HAD   CAD  CAG  120.36  3.000
 LRG  CAH   CAD  CAG  119.30  3.000
 LRG  HAH   CAH  CAL  119.53  3.000
 LRG  HAH   CAH  CAD  120.14  3.000
 LRG  CAL   CAH  CAD  120.33  3.000
 LRG  HAL   CAL  CAH  119.12  3.000
 LRG  HAL   CAL  CAV  119.87  3.000
 LRG  CAH   CAL  CAV  121.00  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
 LRG  CONST_01  CAF  CAC  CAE  CAI    0.00   0.0  0
 LRG  CONST_02  CAF  CAJ  CAT  CAI    0.00   0.0  0
 LRG  CONST_03  CAJ  CAF  CAC  CAE    0.00   0.0  0
 LRG  CONST_04  CAJ  CAT  CAI  CAE    0.00   0.0  0
 LRG  CONST_05  CAT  CAJ  CAF  CAC    0.00   0.0  0
 LRG  CONST_06  CAT  CAI  CAE  CAC    0.00   0.0  0
 LRG  CONST_07  CAW  CAO  CAM  CAU    0.00   0.0  0
 LRG  CONST_08  CAW  CAP  CAN  CAU    0.00   0.0  0
 LRG  CONST_09  CAO  CAM  CAU  CAN    0.00   0.0  0
 LRG  CONST_10  CAO  CAW  CAP  CAN    0.00   0.0  0
 LRG  CONST_11  CAV  CAW  CAP  CAN  180.00   0.0  0
 LRG  CONST_12  CAM  CAO  CAW  CAP    0.00   0.0  0
 LRG  CONST_15  CAM  CAU  CAN  CAP    0.00   0.0  0
 LRG  CONST_16  CAV  CAW  CAO  CAM  180.00   0.0  0
 LRG  CONST_19  CAG  CAK  CAV  CAW  180.00   0.0  0
 LRG  CONST_20  CAH  CAL  CAV  CAW  180.00   0.0  0
 LRG  CONST_21  CAD  CAG  CAK  CAV    0.00   0.0  0
 LRG  CONST_22  CAD  CAH  CAL  CAV    0.00   0.0  0
 LRG  CONST_23  CAH  CAD  CAG  CAK    0.00   0.0  0
 LRG  CONST_24  CAH  CAL  CAV  CAK    0.00   0.0  0
 LRG  CONST_25  CAL  CAH  CAD  CAG    0.00   0.0  0
 LRG  CONST_26  CAL  CAV  CAK  CAG    0.00   0.0  0
 LRG  CONST_27  CAQ  CAT  CAI  CAE  180.00   0.0  0
 LRG  CONST_28  CAQ  CAT  CAJ  CAF  180.00   0.0  0
 LRG  CONST_29  CAO  CAM  CAU  OAR  180.00   0.0  0
 LRG  CONST_30  CAP  CAN  CAU  OAR  180.00   0.0  0
 LRG  CONST_31  HAC  CAC  CAE  CAI  180.00   0.0  0
 LRG  CONST_32  HAJ  CAJ  CAT  CAI  180.00   0.0  0
 LRG  CONST_33  HAF  CAF  CAC  CAE  180.00   0.0  0
 LRG  CONST_34  HAI  CAI  CAE  CAC  180.00   0.0  0
 LRG  CONST_35  HAE  CAE  CAC  CAF  180.00   0.0  0
 LRG  CONST_36  HAO  CAO  CAM  CAU  180.00   0.0  0
 LRG  CONST_37  HAP  CAP  CAN  CAU  180.00   0.0  0
 LRG  CONST_38  HAM  CAM  CAU  CAN  180.00   0.0  0
 LRG  CONST_39  HAN  CAN  CAU  CAM  180.00   0.0  0
 LRG  CONST_40  HAK  CAK  CAV  CAW    0.00   0.0  0
 LRG  CONST_41  HAL  CAL  CAV  CAW    0.00   0.0  0
 LRG  CONST_42  HAG  CAG  CAK  CAV  180.00   0.0  0
 LRG  CONST_43  HAH  CAH  CAL  CAV  180.00   0.0  0
 LRG  CONST_44  HAD  CAD  CAG  CAK  180.00   0.0  0
 LRG  Var_01    CAX  CAQ  CAT  CAI   97.22  30.0  2
 LRG  Var_02    CAM  CAU  OAR  CAX   -3.64  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
 LRG  chir_01  CAX  OAR  CAQ  CAS  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
 LRG  plan-1  CAI  0.020
 LRG  plan-1  CAE  0.020
 LRG  plan-1  CAC  0.020
 LRG  plan-1  CAF  0.020
 LRG  plan-1  CAJ  0.020
 LRG  plan-1  CAT  0.020
 LRG  plan-1  CAQ  0.020
 LRG  plan-1  HAI  0.020
 LRG  plan-1  HAE  0.020
 LRG  plan-1  HAC  0.020
 LRG  plan-1  HAF  0.020
 LRG  plan-1  HAJ  0.020
 LRG  plan-2  OAR  0.020
 LRG  plan-2  CAU  0.020
 LRG  plan-2  CAN  0.020
 LRG  plan-2  CAP  0.020
 LRG  plan-2  CAM  0.020
 LRG  plan-2  CAO  0.020
 LRG  plan-2  CAW  0.020
 LRG  plan-2  CAV  0.020
 LRG  plan-2  HAN  0.020
 LRG  plan-2  HAP  0.020
 LRG  plan-2  HAM  0.020
 LRG  plan-2  HAO  0.020
 LRG  plan-3  CAW  0.020
 LRG  plan-3  CAV  0.020
 LRG  plan-3  CAK  0.020
 LRG  plan-3  CAG  0.020
 LRG  plan-3  CAD  0.020
 LRG  plan-3  CAH  0.020
 LRG  plan-3  CAL  0.020
 LRG  plan-3  HAK  0.020
 LRG  plan-3  HAG  0.020
 LRG  plan-3  HAD  0.020
 LRG  plan-3  HAH  0.020
 LRG  plan-3  HAL  0.020
 LRG  plan-4  CAX  0.020
 LRG  plan-4  CAS  0.020
 LRG  plan-4  OAB  0.020
 LRG  plan-4  OAA  0.020

