# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:36:55 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(phenoxymethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(COc2ccccc2)c1
#
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
 4RG  4RG  '3-(phenoxymethyl)benzoic acid'  ligand  29  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4RG
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
 4RG  CAA   C  C     0   0.536  -4.1301  -1.0546   0.2680
 4RG  CAB   C  CR6   0  -0.064  -3.0834  -0.0203   0.0732
 4RG  CAC   C  CR16  0  -0.316  -1.7905  -0.3028   0.5125
 4RG  CAD   C  CR6   0   0.119  -0.7723   0.6251   0.3654
 4RG  CAE   C  CR16  0  -0.274  -1.0534   1.8496  -0.2380
 4RG  CAF   C  CR16  0  -0.228  -2.3342   2.1364  -0.6818
 4RG  CAG   C  CR16  0  -0.269  -3.3526   1.2065  -0.5278
 4RG  OAH   O  OH1   0  -0.593  -5.3157  -0.6856  -0.1945
 4RG  OAI   O  O     0  -0.438  -3.9284  -2.1225   0.7952
 4RG  CAJ   C  CH2   0  -0.264   0.6173   0.3187   0.8371
 4RG  OAK   O  O2    0  -0.470   1.4401   0.1943  -0.3120
 4RG  CAL   C  CR6   0   0.385   2.7625  -0.0167  -0.1374
 4RG  CAM   C  CR16  0  -0.344   3.5390  -0.0355  -1.2981
 4RG  CAN   C  CR16  0  -0.241   4.9032  -0.2508  -1.2159
 4RG  CAO   C  CR16  0  -0.281   5.5176  -0.4483   0.0171
 4RG  CAP   C  CR16  0  -0.241   4.7427  -0.4290   1.1652
 4RG  CAQ   C  CR16  0  -0.381   3.3693  -0.2145   1.1005
 4RG  HAC   H  HCR6  0   0.264  -1.5782  -1.2575   0.9773
 4RG  HAE   H  HCR6  0   0.266  -0.2684   2.5868  -0.3550
 4RG  HAF   H  HCR6  0   0.269  -2.5453   3.0900  -1.1466
 4RG  HAG   H  HCR6  0   0.272  -4.3473   1.4511  -0.8731
 4RG  HOAH  H  HOH1  0   0.489  -5.9657  -1.3869  -0.0385
 4RG  HAJ   H  HCH2  0   0.244   0.9870   1.1243   1.4809
 4RG  HAJA  H  HCH2  0   0.246   0.6239  -0.6059   1.4238
 4RG  HAM   H  HCR6  0   0.262   3.0637   0.1225  -2.2584
 4RG  HAN   H  HCR6  0   0.258   5.4933  -0.2634  -2.1234
 4RG  HAO   H  HCR6  0   0.253   6.5849  -0.6127   0.0778
 4RG  HAP   H  HCR6  0   0.259   5.2025  -0.5845   2.1328
 4RG  HAQ   H  HCR6  0   0.280   2.7966  -0.2100   2.0182

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
 4RG  OAI  CAA   double    1.208  0.020  1.208
 4RG  CAB  CAA   single    1.484  0.020  1.484
 4RG  CAA  OAH   single    1.325  0.020  1.325
 4RG  CAG  CAB   aromatic  1.392  0.020  1.392
 4RG  CAB  CAC   aromatic  1.394  0.020  1.394
 4RG  CAD  CAC   aromatic  1.385  0.020  1.385
 4RG  CAC  HAC   single    0.930  0.020  1.080
 4RG  CAE  CAD   aromatic  1.394  0.020  1.394
 4RG  CAD  CAJ   single    1.499  0.020  1.499
 4RG  CAF  CAE   aromatic  1.385  0.020  1.385
 4RG  CAE  HAE   single    0.930  0.020  1.080
 4RG  CAF  CAG   aromatic  1.388  0.020  1.388
 4RG  CAF  HAF   single    0.930  0.020  1.080
 4RG  CAG  HAG   single    0.930  0.020  1.080
 4RG  OAH  HOAH  single    0.850  0.020  0.980
 4RG  OAK  CAJ   single    1.419  0.020  1.419
 4RG  CAJ  HAJ   single    0.970  0.020  1.090
 4RG  CAJ  HAJA  single    0.970  0.020  1.090
 4RG  CAL  OAK   single    1.350  0.020  1.350
 4RG  CAQ  CAL   aromatic  1.393  0.020  1.393
 4RG  CAM  CAL   aromatic  1.397  0.020  1.397
 4RG  CAN  CAM   aromatic  1.384  0.020  1.384
 4RG  CAM  HAM   single    0.930  0.020  1.080
 4RG  CAO  CAN   aromatic  1.392  0.020  1.392
 4RG  CAN  HAN   single    0.930  0.020  1.080
 4RG  CAO  CAP   aromatic  1.385  0.020  1.385
 4RG  CAO  HAO   single    0.930  0.020  1.080
 4RG  CAP  CAQ   aromatic  1.392  0.020  1.392
 4RG  CAP  HAP   single    0.930  0.020  1.080
 4RG  CAQ  HAQ   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
 4RG  OAI   CAA  OAH  123.22  3.000
 4RG  OAH   CAA  CAB  113.02  3.000
 4RG  OAI   CAA  CAB  123.75  3.000
 4RG  CAG   CAB  CAC  119.59  3.000
 4RG  CAC   CAB  CAA  118.12  3.000
 4RG  CAG   CAB  CAA  122.30  3.000
 4RG  HAC   CAC  CAD  119.47  3.000
 4RG  HAC   CAC  CAB  119.71  3.000
 4RG  CAD   CAC  CAB  120.82  3.000
 4RG  CAJ   CAD  CAE  120.18  3.000
 4RG  CAJ   CAD  CAC  120.72  3.000
 4RG  CAE   CAD  CAC  119.09  3.000
 4RG  HAE   CAE  CAF  119.64  3.000
 4RG  HAE   CAE  CAD  119.90  3.000
 4RG  CAF   CAE  CAD  120.46  3.000
 4RG  HAF   CAF  CAG  119.69  3.000
 4RG  HAF   CAF  CAE  120.03  3.000
 4RG  CAG   CAF  CAE  120.28  3.000
 4RG  HAG   CAG  CAF  119.22  3.000
 4RG  HAG   CAG  CAB  121.01  3.000
 4RG  CAF   CAG  CAB  119.77  3.000
 4RG  HOAH  OAH  CAA  110.04  3.000
 4RG  HAJA  CAJ  HAJ  107.70  3.000
 4RG  HAJA  CAJ  OAK  110.88  3.000
 4RG  HAJ   CAJ  OAK  110.16  3.000
 4RG  HAJA  CAJ  CAD  110.29  3.000
 4RG  HAJ   CAJ  CAD  110.32  3.000
 4RG  OAK   CAJ  CAD  107.50  3.000
 4RG  CAL   OAK  CAJ  118.48  3.000
 4RG  CAQ   CAL  CAM  119.64  3.000
 4RG  CAM   CAL  OAK  116.05  3.000
 4RG  CAQ   CAL  OAK  124.31  3.000
 4RG  HAM   CAM  CAN  120.53  3.000
 4RG  HAM   CAM  CAL  119.40  3.000
 4RG  CAN   CAM  CAL  120.06  3.000
 4RG  HAN   CAN  CAO  120.03  3.000
 4RG  HAN   CAN  CAM  119.30  3.000
 4RG  CAO   CAN  CAM  120.66  3.000
 4RG  HAO   CAO  CAP  120.50  3.000
 4RG  HAO   CAO  CAN  120.45  3.000
 4RG  CAP   CAO  CAN  119.04  3.000
 4RG  HAP   CAP  CAQ  118.87  3.000
 4RG  HAP   CAP  CAO  120.09  3.000
 4RG  CAQ   CAP  CAO  121.04  3.000
 4RG  HAQ   CAQ  CAP  118.93  3.000
 4RG  HAQ   CAQ  CAL  121.52  3.000
 4RG  CAP   CAQ  CAL  119.56  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
 4RG  CONST_01  CAE   CAF  CAG  CAB    0.00   0.0  0
 4RG  CONST_02  CAE   CAD  CAC  CAB    0.00   0.0  0
 4RG  CONST_03  CAF   CAG  CAB  CAC    0.00   0.0  0
 4RG  CONST_04  CAF   CAE  CAD  CAC    0.00   0.0  0
 4RG  CONST_05  CAG   CAB  CAC  CAD    0.00   0.0  0
 4RG  CONST_06  CAG   CAF  CAE  CAD    0.00   0.0  0
 4RG  CONST_07  CAO   CAP  CAQ  CAL    0.00   0.0  0
 4RG  CONST_08  CAO   CAN  CAM  CAL    0.00   0.0  0
 4RG  CONST_09  CAP   CAQ  CAL  CAM    0.00   0.0  0
 4RG  CONST_10  CAP   CAO  CAN  CAM    0.00   0.0  0
 4RG  CONST_11  CAQ   CAL  CAM  CAN    0.00   0.0  0
 4RG  CONST_12  CAQ   CAP  CAO  CAN    0.00   0.0  0
 4RG  CONST_13  CAF   CAG  CAB  CAA  180.00   0.0  0
 4RG  CONST_14  CAD   CAC  CAB  CAA  180.00   0.0  0
 4RG  CONST_15  CAJ   CAD  CAC  CAB  180.00   0.0  0
 4RG  CONST_16  CAJ   CAD  CAE  CAF  180.00   0.0  0
 4RG  CONST_17  CAP   CAQ  CAL  OAK  180.00   0.0  0
 4RG  CONST_18  CAN   CAM  CAL  OAK  180.00   0.0  0
 4RG  CONST_19  HAF   CAF  CAG  CAB  180.00   0.0  0
 4RG  CONST_20  HAG   CAG  CAB  CAC  180.00   0.0  0
 4RG  CONST_21  HAE   CAE  CAD  CAC  180.00   0.0  0
 4RG  CONST_22  HAC   CAC  CAD  CAE  180.00   0.0  0
 4RG  CONST_23  HAP   CAP  CAQ  CAL  180.00   0.0  0
 4RG  CONST_24  HAN   CAN  CAM  CAL  180.00   0.0  0
 4RG  CONST_25  HAQ   CAQ  CAL  CAM  180.00   0.0  0
 4RG  CONST_26  HAO   CAO  CAN  CAM  180.00   0.0  0
 4RG  CONST_27  HAM   CAM  CAN  CAO  180.00   0.0  0
 4RG  CONST_28  HOAH  OAH  CAA  CAB  180.00   0.0  0
 4RG  Var_01    OAI   CAA  CAB  CAC    0.64  30.0  2
 4RG  Var_02    OAK   CAJ  CAD  CAC  111.46  30.0  2
 4RG  Var_03    CAQ   CAL  OAK  CAJ    4.66  30.0  2

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
 4RG  plan-1  CAA   0.020
 4RG  plan-1  CAB   0.020
 4RG  plan-1  CAC   0.020
 4RG  plan-1  CAD   0.020
 4RG  plan-1  CAE   0.020
 4RG  plan-1  CAF   0.020
 4RG  plan-1  CAG   0.020
 4RG  plan-1  CAJ   0.020
 4RG  plan-1  HAC   0.020
 4RG  plan-1  HAE   0.020
 4RG  plan-1  HAF   0.020
 4RG  plan-1  HAG   0.020
 4RG  plan-2  OAK   0.020
 4RG  plan-2  CAL   0.020
 4RG  plan-2  CAM   0.020
 4RG  plan-2  CAN   0.020
 4RG  plan-2  CAO   0.020
 4RG  plan-2  CAP   0.020
 4RG  plan-2  CAQ   0.020
 4RG  plan-2  HAM   0.020
 4RG  plan-2  HAN   0.020
 4RG  plan-2  HAO   0.020
 4RG  plan-2  HAP   0.020
 4RG  plan-2  HAQ   0.020
 4RG  plan-3  CAA   0.020
 4RG  plan-3  CAB   0.020
 4RG  plan-3  OAH   0.020
 4RG  plan-3  OAI   0.020
 4RG  plan-3  HOAH  0.020

