# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:19:26 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1
#
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
 GRR  GRR  '(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid'  ligand  37  20  .  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_GRR
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
 GRR  CAA   C  CH3    0  -0.654   5.3464  -2.0357  -1.1798
 GRR  CAM   C  CH2    0  -0.500   5.1917  -0.8816  -0.1912
 GRR  CAQ   C  C      0   0.100   3.7510  -0.5063   0.0260
 GRR  CAJ   C  C1     0  -0.297   3.0684   0.2886  -0.8885
 GRR  CAL   C  C1     0  -0.361   1.7278   0.6157  -0.7271
 GRR  CAI   C  C1     0  -0.298   3.0342  -0.9745   1.1255
 GRR  CAK   C  C1     0  -0.348   1.6972  -0.6620   1.3051
 GRR  CAS   C  C      0   0.389   1.0269   0.1418   0.3818
 GRR  OAO   O  O2     0  -0.475  -0.2730   0.3756   0.6302
 GRR  CAT   C  CH1    0  -0.083  -1.0062   1.2034  -0.2495
 GRR  CAP   C  C      0   0.383  -0.5795   2.6899  -0.1770
 GRR  OAC   O  OC    -1  -0.612  -0.9829   3.3899  -1.1259
 GRR  OAB   O  O      0  -0.583   0.0777   3.0478   0.8122
 GRR  CAN   C  CH2    0  -0.548  -2.4754   1.0688   0.1493
 GRR  CAR   C  C      0   0.150  -2.9689  -0.3487   0.0803
 GRR  CAG   C  C1     0  -0.305  -3.0084  -1.1515   1.2174
 GRR  CAE   C  C1     0  -0.244  -3.4428  -2.4686   1.1458
 GRR  CAD   C  C1     0  -0.275  -3.8394  -3.0076  -0.0712
 GRR  CAF   C  C1     0  -0.241  -3.8023  -2.2174  -1.2133
 GRR  CAH   C  C1     0  -0.311  -3.3716  -0.8998  -1.1347
 GRR  HAA   H  HCH3   0   0.223   4.8279  -2.9276  -0.8252
 GRR  HAAA  H  HCH3   0   0.223   4.9303  -1.7748  -2.1539
 GRR  HAAB  H  HCH3   0   0.227   6.3963  -2.2943  -1.3234
 GRR  HAM   H  HCH2   0   0.234   5.6461  -1.1582   0.7632
 GRR  HAMA  H  HCH2   0   0.234   5.7487  -0.0155  -0.5581
 GRR  HAJ   H  H      0   0.244   3.5936   0.6748  -1.7553
 GRR  HAL   H  H      0   0.267   1.2554   1.2431  -1.4708
 GRR  HAI   H  H      0   0.242   3.5313  -1.5959   1.8620
 GRR  HAK   H  H      0   0.251   1.1610  -1.0376   2.1683
 GRR  HAT   H  HCH1   0   0.223  -0.8963   0.8439  -1.2818
 GRR  HAN   H  HCH2   0   0.249  -2.6121   1.4645   1.1595
 GRR  HANA  H  HCH2   0   0.258  -3.0554   1.7028  -0.5230
 GRR  HAG   H  H      0   0.241  -2.7009  -0.7405   2.1713
 GRR  HAE   H  H      0   0.251  -3.4727  -3.0755   2.0420
 GRR  HAD   H  H      0   0.252  -4.1787  -4.0339  -0.1283
 GRR  HAF   H  H      0   0.251  -4.1134  -2.6263  -2.1662
 GRR  HAH   H  H      0   0.244  -3.3509  -0.2893  -2.0307

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
 GRR  CAA  CAM   single    1.528  0.020  1.528
 GRR  CAA  HAA   single    0.970  0.020  1.090
 GRR  CAA  HAAA  single    0.970  0.020  1.090
 GRR  CAA  HAAB  single    0.970  0.020  1.090
 GRR  CAQ  CAM   single    1.505  0.020  1.505
 GRR  CAM  HAM   single    0.970  0.020  1.090
 GRR  CAM  HAMA  single    0.970  0.020  1.090
 GRR  CAJ  CAQ   aromatic  1.391  0.020  1.391
 GRR  CAQ  CAI   aromatic  1.393  0.020  1.393
 GRR  CAJ  CAL   aromatic  1.389  0.020  1.389
 GRR  CAJ  HAJ   single    0.930  0.020  1.080
 GRR  CAL  CAS   aromatic  1.395  0.020  1.395
 GRR  CAL  HAL   single    0.930  0.020  1.080
 GRR  CAI  CAK   aromatic  1.385  0.020  1.385
 GRR  CAI  HAI   single    0.930  0.020  1.080
 GRR  CAS  CAK   aromatic  1.396  0.020  1.396
 GRR  CAK  HAK   single    0.930  0.020  1.080
 GRR  CAS  OAO   single    1.344  0.020  1.344
 GRR  OAO  CAT   single    1.413  0.020  1.413
 GRR  CAN  CAT   single    1.528  0.020  1.528
 GRR  CAT  CAP   single    1.548  0.020  1.548
 GRR  CAT  HAT   single    0.970  0.020  1.090
 GRR  CAP  OAB   deloc     1.240  0.020  1.240
 GRR  CAP  OAC   deloc     1.246  0.020  1.246
 GRR  CAR  CAN   single    1.503  0.020  1.503
 GRR  CAN  HAN   single    0.970  0.020  1.090
 GRR  CAN  HANA  single    0.970  0.020  1.090
 GRR  CAG  CAR   aromatic  1.392  0.020  1.392
 GRR  CAH  CAR   aromatic  1.394  0.020  1.394
 GRR  CAE  CAG   aromatic  1.389  0.020  1.389
 GRR  CAG  HAG   single    0.930  0.020  1.080
 GRR  CAD  CAE   aromatic  1.389  0.020  1.389
 GRR  CAE  HAE   single    0.930  0.020  1.080
 GRR  CAD  CAF   aromatic  1.389  0.020  1.389
 GRR  CAD  HAD   single    0.930  0.020  1.080
 GRR  CAF  CAH   aromatic  1.389  0.020  1.389
 GRR  CAF  HAF   single    0.930  0.020  1.080
 GRR  CAH  HAH   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
 GRR  HAAB  CAA  HAAA  107.84  3.000
 GRR  HAAB  CAA  HAA   107.85  3.000
 GRR  HAAA  CAA  HAA   107.73  3.000
 GRR  HAAB  CAA  CAM   111.22  3.000
 GRR  HAAA  CAA  CAM   111.01  3.000
 GRR  HAA   CAA  CAM   111.05  3.000
 GRR  HAMA  CAM  HAM   106.37  3.000
 GRR  HAMA  CAM  CAQ   109.80  3.000
 GRR  HAM   CAM  CAQ   109.59  3.000
 GRR  HAMA  CAM  CAA   109.25  3.000
 GRR  HAM   CAM  CAA   109.38  3.000
 GRR  CAQ   CAM  CAA   112.27  3.000
 GRR  CAI   CAQ  CAJ   117.29  3.000
 GRR  CAI   CAQ  CAM   121.51  3.000
 GRR  CAJ   CAQ  CAM   121.17  3.000
 GRR  HAJ   CAJ  CAL   118.44  3.000
 GRR  HAJ   CAJ  CAQ   119.43  3.000
 GRR  CAL   CAJ  CAQ   122.12  3.000
 GRR  HAL   CAL  CAS   121.62  3.000
 GRR  HAL   CAL  CAJ   118.56  3.000
 GRR  CAS   CAL  CAJ   119.82  3.000
 GRR  HAI   CAI  CAK   118.94  3.000
 GRR  HAI   CAI  CAQ   119.52  3.000
 GRR  CAK   CAI  CAQ   121.55  3.000
 GRR  HAK   CAK  CAS   119.28  3.000
 GRR  HAK   CAK  CAI   120.20  3.000
 GRR  CAS   CAK  CAI   120.52  3.000
 GRR  OAO   CAS  CAK   116.26  3.000
 GRR  OAO   CAS  CAL   125.02  3.000
 GRR  CAK   CAS  CAL   118.70  3.000
 GRR  CAT   OAO  CAS   119.26  3.000
 GRR  HAT   CAT  CAN   108.21  3.000
 GRR  HAT   CAT  CAP   109.31  3.000
 GRR  CAN   CAT  CAP   109.71  3.000
 GRR  HAT   CAT  OAO   109.96  3.000
 GRR  CAP   CAT  OAO   112.98  3.000
 GRR  CAN   CAT  OAO   106.55  3.000
 GRR  OAB   CAP  OAC   128.07  3.000
 GRR  OAC   CAP  CAT   114.48  3.000
 GRR  OAB   CAP  CAT   117.41  3.000
 GRR  HANA  CAN  HAN   107.02  3.000
 GRR  HANA  CAN  CAR   110.20  3.000
 GRR  HAN   CAN  CAR   110.04  3.000
 GRR  HANA  CAN  CAT   107.40  3.000
 GRR  HAN   CAN  CAT   109.23  3.000
 GRR  CAR   CAN  CAT   112.76  3.000
 GRR  CAH   CAR  CAG   118.41  3.000
 GRR  CAH   CAR  CAN   120.53  3.000
 GRR  CAG   CAR  CAN   121.05  3.000
 GRR  HAG   CAG  CAE   119.61  3.000
 GRR  HAG   CAG  CAR   119.49  3.000
 GRR  CAE   CAG  CAR   120.90  3.000
 GRR  HAE   CAE  CAD   120.00  3.000
 GRR  HAE   CAE  CAG   119.84  3.000
 GRR  CAD   CAE  CAG   120.17  3.000
 GRR  HAD   CAD  CAF   120.28  3.000
 GRR  HAD   CAD  CAE   120.24  3.000
 GRR  CAF   CAD  CAE   119.47  3.000
 GRR  HAF   CAF  CAH   119.82  3.000
 GRR  HAF   CAF  CAD   120.08  3.000
 GRR  CAH   CAF  CAD   120.10  3.000
 GRR  HAH   CAH  CAF   119.57  3.000
 GRR  HAH   CAH  CAR   119.49  3.000
 GRR  CAF   CAH  CAR   120.95  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
 GRR  CONST_01  CAS  CAL  CAJ  CAQ    0.00   0.0  0
 GRR  CONST_02  CAS  CAK  CAI  CAQ    0.00   0.0  0
 GRR  CONST_03  CAK  CAI  CAQ  CAJ    0.00   0.0  0
 GRR  CONST_04  CAK  CAS  CAL  CAJ    0.00   0.0  0
 GRR  CONST_05  CAI  CAQ  CAJ  CAL    0.00   0.0  0
 GRR  CONST_06  CAI  CAK  CAS  CAL    0.00   0.0  0
 GRR  CONST_07  CAD  CAE  CAG  CAR    0.00   0.0  0
 GRR  CONST_08  CAD  CAF  CAH  CAR    0.00   0.0  0
 GRR  CONST_09  CAF  CAH  CAR  CAG    0.00   0.0  0
 GRR  CONST_10  CAF  CAD  CAE  CAG    0.00   0.0  0
 GRR  CONST_11  CAH  CAR  CAG  CAE    0.00   0.0  0
 GRR  CONST_12  CAH  CAF  CAD  CAE    0.00   0.0  0
 GRR  CONST_13  CAL  CAJ  CAQ  CAM  180.00   0.0  0
 GRR  CONST_14  CAK  CAI  CAQ  CAM  180.00   0.0  0
 GRR  CONST_15  OAO  CAS  CAL  CAJ  180.00   0.0  0
 GRR  CONST_16  OAO  CAS  CAK  CAI  180.00   0.0  0
 GRR  CONST_17  CAE  CAG  CAR  CAN  180.00   0.0  0
 GRR  CONST_18  CAF  CAH  CAR  CAN  180.00   0.0  0
 GRR  CONST_19  HAL  CAL  CAJ  CAQ  180.00   0.0  0
 GRR  CONST_20  HAK  CAK  CAI  CAQ  180.00   0.0  0
 GRR  CONST_21  HAI  CAI  CAQ  CAJ  180.00   0.0  0
 GRR  CONST_22  HAJ  CAJ  CAQ  CAI  180.00   0.0  0
 GRR  CONST_23  HAE  CAE  CAG  CAR  180.00   0.0  0
 GRR  CONST_24  HAF  CAF  CAH  CAR  180.00   0.0  0
 GRR  CONST_25  HAH  CAH  CAR  CAG  180.00   0.0  0
 GRR  CONST_26  HAD  CAD  CAE  CAG  180.00   0.0  0
 GRR  CONST_27  HAG  CAG  CAE  CAD  180.00   0.0  0
 GRR  Var_01    CAJ  CAQ  CAM  CAA  -79.81  30.0  2
 GRR  Var_02    CAG  CAR  CAN  CAT   96.66  30.0  2
 GRR  Var_03    HAA  CAA  CAM  CAQ  -59.82  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
 GRR  chir_01  CAT  OAO  CAN  CAP  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
 GRR  plan-1  CAM  0.020
 GRR  plan-1  CAQ  0.020
 GRR  plan-1  CAJ  0.020
 GRR  plan-1  CAL  0.020
 GRR  plan-1  CAI  0.020
 GRR  plan-1  CAK  0.020
 GRR  plan-1  CAS  0.020
 GRR  plan-1  OAO  0.020
 GRR  plan-1  HAJ  0.020
 GRR  plan-1  HAL  0.020
 GRR  plan-1  HAI  0.020
 GRR  plan-1  HAK  0.020
 GRR  plan-2  CAN  0.020
 GRR  plan-2  CAR  0.020
 GRR  plan-2  CAG  0.020
 GRR  plan-2  CAE  0.020
 GRR  plan-2  CAD  0.020
 GRR  plan-2  CAF  0.020
 GRR  plan-2  CAH  0.020
 GRR  plan-2  HAG  0.020
 GRR  plan-2  HAE  0.020
 GRR  plan-2  HAD  0.020
 GRR  plan-2  HAF  0.020
 GRR  plan-2  HAH  0.020
 GRR  plan-3  CAT  0.020
 GRR  plan-3  CAP  0.020
 GRR  plan-3  OAC  0.020
 GRR  plan-3  OAB  0.020

