# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:14:47 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: [4-(3-benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2
#
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
 G24  G24  '[4-(3-benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid'  ligand  52  28  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G24
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
 G24  CAF   C  CR16  0  -0.322  -2.2937  -0.2033  -5.9353
 G24  CAB   C  CR16  0  -0.240  -3.6699  -0.0303  -6.0359
 G24  CAC   C  CR16  0  -0.268  -4.4810  -0.2582  -4.9346
 G24  CAD   C  CR16  0  -0.240  -3.9083  -0.6576  -3.7316
 G24  CAH   C  CR16  0  -0.272  -2.5357  -0.8245  -3.6331
 G24  CAG   C  CR6   0   0.078  -1.7107  -0.6025  -4.7357
 G24  CAQ   C  CH2   0  -0.604  -0.2153  -0.8063  -4.6332
 G24  CAP   C  CR6   0   0.040   0.3994  -0.1536  -3.4227
 G24  CAO   C  CR16  0  -0.389   0.9938  -0.9243  -2.4291
 G24  CBA   C  CR6   0   0.292   0.3732   1.2351  -3.2588
 G24  OBC   O  OH1   0  -0.629  -0.1804   2.0746  -4.1636
 G24  CAZ   C  CR16  0  -0.320   0.9422   1.8086  -2.1266
 G24  CAY   C  CR16  0  -0.295   1.5303   1.0129  -1.1568
 G24  CAN   C  CR6   0   0.138   1.5682  -0.3711  -1.2901
 G24  CAM   C  CH2   0  -0.595   2.2219  -1.2521  -0.2492
 G24  CAL   C  CR6   0   0.030   1.9408  -0.8206   1.1680
 G24  CAX   C  CR6   0   0.078   2.9009  -0.1283   1.9213
 G24  CBB   C  CH3   0  -0.749   4.2568   0.2010   1.3595
 G24  CAW   C  CR16  0  -0.422   2.6017   0.2795   3.2141
 G24  CAK   C  CR6   0   0.102   0.6921  -1.0869   1.7369
 G24  CAE   C  CH3   0  -0.750  -0.3683  -1.8199   0.9659
 G24  CAJ   C  CR16  0  -0.448   0.4059  -0.6723   3.0374
 G24  CAV   C  CR6   0   0.405   1.3589   0.0132   3.7779
 G24  OAU   O  O2    0  -0.470   1.1725   0.4597   5.0422
 G24  CAT   C  CH2   0  -0.293  -0.0734   0.2490   5.6416
 G24  CAS   C  C     0   0.512  -0.0367   0.8804   7.0115
 G24  OAR   O  OH1   0  -0.591  -1.1979   0.7071   7.6249
 G24  OAI   O  O     0  -0.424   0.9060   1.4567   7.4819
 G24  HAF   H  HCR6  0   0.260  -1.6662  -0.0277  -6.8022
 G24  HAB   H  HCR6  0   0.258  -4.1040   0.2851  -6.9758
 G24  HAC   H  HCR6  0   0.257  -5.5524  -0.1250  -5.0092
 G24  HAD   H  HCR6  0   0.257  -4.5350  -0.8377  -2.8675
 G24  HAH   H  HCR6  0   0.249  -2.1000  -1.1320  -2.6894
 G24  HAQ1  H  HCH2  0   0.272   0.2614  -0.4452  -5.5503
 G24  HAQ2  H  HCH2  0   0.285  -0.0038  -1.8776  -4.5955
 G24  HAO   H  HCR6  0   0.245   1.0017  -2.0024  -2.5544
 G24  HBC   H  HOH1  0   0.475  -0.6883   1.5946  -4.8267
 G24  HAZ   H  HCR6  0   0.258   0.9157   2.8848  -2.0058
 G24  HAY   H  HCR6  0   0.246   1.9519   1.4869  -0.2784
 G24  HAM1  H  HCH2  0   0.269   3.2989  -1.2775  -0.4288
 G24  HAM2  H  HCH2  0   0.260   1.8867  -2.2815  -0.3992
 G24  HBB1  H  HCH3  0   0.248   4.8058  -0.6953   1.0662
 G24  HBB2  H  HCH3  0   0.244   4.1865   0.8362   0.4740
 G24  HBB3  H  HCH3  0   0.255   4.8623   0.7305   2.0933
 G24  HAW   H  HCR6  0   0.252   3.3405   0.8199   3.7944
 G24  HAE1  H  HCH3  0   0.251  -0.6367  -1.2918   0.0491
 G24  HAE2  H  HCH3  0   0.246  -0.0343  -2.8159   0.6680
 G24  HAE3  H  HCH3  0   0.252  -1.2745  -1.9403   1.5576
 G24  HAJ   H  HCR6  0   0.270  -0.5714  -0.8971   3.4454
 G24  HAT1  H  HCH2  0   0.273  -0.8903   0.7006   5.0656
 G24  HAT2  H  HCH2  0   0.273  -0.3063  -0.8176   5.7495
 G24  HAR   H  HOH1  0   0.490  -1.1776   1.1138   8.5042

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
 G24  CAF  CAB   aromatic  1.391  0.020  1.391
 G24  CAF  CAG   aromatic  1.392  0.020  1.392
 G24  CAF  HAF   single    0.930  0.020  1.080
 G24  CAB  CAC   aromatic  1.387  0.020  1.387
 G24  CAB  HAB   single    0.930  0.020  1.080
 G24  CAC  CAD   aromatic  1.391  0.020  1.391
 G24  CAC  HAC   single    0.930  0.020  1.080
 G24  CAD  CAH   aromatic  1.386  0.020  1.386
 G24  CAD  HAD   single    0.930  0.020  1.080
 G24  CAH  CAG   aromatic  1.395  0.020  1.395
 G24  CAH  HAH   single    0.930  0.020  1.080
 G24  CAG  CAQ   single    1.513  0.020  1.513
 G24  CAQ  CAP   single    1.506  0.020  1.506
 G24  CAQ  HAQ1  single    0.970  0.020  1.090
 G24  CAQ  HAQ2  single    0.970  0.020  1.090
 G24  CAP  CAO   aromatic  1.391  0.020  1.391
 G24  CAP  CBA   aromatic  1.399  0.020  1.399
 G24  CAO  CAN   aromatic  1.390  0.020  1.390
 G24  CAO  HAO   single    0.930  0.020  1.080
 G24  CBA  OBC   single    1.353  0.020  1.353
 G24  CBA  CAZ   aromatic  1.391  0.020  1.391
 G24  OBC  HBC   single    0.850  0.020  0.980
 G24  CAZ  CAY   aromatic  1.385  0.020  1.385
 G24  CAZ  HAZ   single    0.930  0.020  1.080
 G24  CAY  CAN   aromatic  1.391  0.020  1.391
 G24  CAY  HAY   single    0.930  0.020  1.080
 G24  CAN  CAM   single    1.512  0.020  1.512
 G24  CAM  CAL   single    1.508  0.020  1.508
 G24  CAM  HAM1  single    0.970  0.020  1.090
 G24  CAM  HAM2  single    0.970  0.020  1.090
 G24  CAL  CAX   aromatic  1.403  0.020  1.403
 G24  CAL  CAK   aromatic  1.398  0.020  1.398
 G24  CAX  CBB   single    1.504  0.020  1.504
 G24  CAX  CAW   aromatic  1.388  0.020  1.388
 G24  CBB  HBB1  single    0.970  0.020  1.090
 G24  CBB  HBB2  single    0.970  0.020  1.090
 G24  CBB  HBB3  single    0.970  0.020  1.090
 G24  CAW  CAV   aromatic  1.390  0.020  1.390
 G24  CAW  HAW   single    0.930  0.020  1.080
 G24  CAK  CAE   single    1.502  0.020  1.502
 G24  CAK  CAJ   aromatic  1.395  0.020  1.395
 G24  CAE  HAE1  single    0.970  0.020  1.090
 G24  CAE  HAE2  single    0.970  0.020  1.090
 G24  CAE  HAE3  single    0.970  0.020  1.090
 G24  CAJ  CAV   aromatic  1.388  0.020  1.388
 G24  CAJ  HAJ   single    0.930  0.020  1.080
 G24  CAV  OAU   single    1.354  0.020  1.354
 G24  OAU  CAT   single    1.399  0.020  1.399
 G24  CAT  CAS   single    1.509  0.020  1.509
 G24  CAT  HAT1  single    0.970  0.020  1.090
 G24  CAT  HAT2  single    0.970  0.020  1.090
 G24  CAS  OAR   single    1.325  0.020  1.325
 G24  CAS  OAI   double    1.201  0.020  1.201
 G24  OAR  HAR   single    0.850  0.020  0.980

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
 G24  HAF   CAF  CAG   119.53  3.000
 G24  HAF   CAF  CAB   119.65  3.000
 G24  CAG   CAF  CAB   120.82  3.000
 G24  HAB   CAB  CAC   120.20  3.000
 G24  HAB   CAB  CAF   119.73  3.000
 G24  CAC   CAB  CAF   120.06  3.000
 G24  HAC   CAC  CAD   120.17  3.000
 G24  HAC   CAC  CAB   120.27  3.000
 G24  CAD   CAC  CAB   119.56  3.000
 G24  HAD   CAD  CAH   119.76  3.000
 G24  HAD   CAD  CAC   119.99  3.000
 G24  CAH   CAD  CAC   120.25  3.000
 G24  HAH   CAH  CAG   119.71  3.000
 G24  HAH   CAH  CAD   119.60  3.000
 G24  CAG   CAH  CAD   120.69  3.000
 G24  CAQ   CAG  CAH   120.64  3.000
 G24  CAQ   CAG  CAF   120.73  3.000
 G24  CAH   CAG  CAF   118.62  3.000
 G24  HAQ2  CAQ  HAQ1  105.54  3.000
 G24  HAQ2  CAQ  CAP   108.55  3.000
 G24  HAQ1  CAQ  CAP   110.65  3.000
 G24  HAQ2  CAQ  CAG   109.01  3.000
 G24  HAQ1  CAQ  CAG   109.22  3.000
 G24  CAP   CAQ  CAG   113.55  3.000
 G24  CBA   CAP  CAO   118.33  3.000
 G24  CBA   CAP  CAQ   121.11  3.000
 G24  CAO   CAP  CAQ   120.56  3.000
 G24  HAO   CAO  CAN   119.13  3.000
 G24  HAO   CAO  CAP   118.10  3.000
 G24  CAN   CAO  CAP   122.77  3.000
 G24  CAZ   CBA  OBC   117.13  3.000
 G24  CAZ   CBA  CAP   119.81  3.000
 G24  OBC   CBA  CAP   123.06  3.000
 G24  HBC   OBC  CBA   111.53  3.000
 G24  HAZ   CAZ  CAY   120.19  3.000
 G24  HAZ   CAZ  CBA   119.36  3.000
 G24  CAY   CAZ  CBA   120.44  3.000
 G24  HAY   CAY  CAN   120.16  3.000
 G24  HAY   CAY  CAZ   118.78  3.000
 G24  CAN   CAY  CAZ   121.06  3.000
 G24  CAM   CAN  CAY   121.70  3.000
 G24  CAM   CAN  CAO   120.71  3.000
 G24  CAY   CAN  CAO   117.59  3.000
 G24  HAM2  CAM  HAM1  104.95  3.000
 G24  HAM2  CAM  CAL   109.96  3.000
 G24  HAM1  CAM  CAL   110.19  3.000
 G24  HAM2  CAM  CAN   108.76  3.000
 G24  HAM1  CAM  CAN   109.06  3.000
 G24  CAL   CAM  CAN   113.56  3.000
 G24  CAK   CAL  CAX   119.13  3.000
 G24  CAK   CAL  CAM   119.64  3.000
 G24  CAX   CAL  CAM   121.22  3.000
 G24  CAW   CAX  CBB   118.54  3.000
 G24  CAW   CAX  CAL   119.83  3.000
 G24  CBB   CAX  CAL   121.62  3.000
 G24  HBB3  CBB  HBB2  107.43  3.000
 G24  HBB3  CBB  HBB1  107.51  3.000
 G24  HBB2  CBB  HBB1  107.00  3.000
 G24  HBB3  CBB  CAX   110.85  3.000
 G24  HBB2  CBB  CAX   111.85  3.000
 G24  HBB1  CBB  CAX   111.96  3.000
 G24  HAW   CAW  CAV   119.19  3.000
 G24  HAW   CAW  CAX   119.88  3.000
 G24  CAV   CAW  CAX   120.93  3.000
 G24  CAJ   CAK  CAE   118.61  3.000
 G24  CAJ   CAK  CAL   120.41  3.000
 G24  CAE   CAK  CAL   120.98  3.000
 G24  HAE3  CAE  HAE2  107.57  3.000
 G24  HAE3  CAE  HAE1  107.77  3.000
 G24  HAE2  CAE  HAE1  106.70  3.000
 G24  HAE3  CAE  CAK   111.25  3.000
 G24  HAE2  CAE  CAK   111.67  3.000
 G24  HAE1  CAE  CAK   111.63  3.000
 G24  HAJ   CAJ  CAV   121.42  3.000
 G24  HAJ   CAJ  CAK   118.36  3.000
 G24  CAV   CAJ  CAK   120.22  3.000
 G24  OAU   CAV  CAJ   124.51  3.000
 G24  OAU   CAV  CAW   116.02  3.000
 G24  CAJ   CAV  CAW   119.47  3.000
 G24  CAT   OAU  CAV   118.25  3.000
 G24  HAT2  CAT  HAT1  107.09  3.000
 G24  HAT2  CAT  CAS   108.83  3.000
 G24  HAT1  CAT  CAS   108.82  3.000
 G24  HAT2  CAT  OAU   112.19  3.000
 G24  HAT1  CAT  OAU   112.11  3.000
 G24  CAS   CAT  OAU   107.72  3.000
 G24  OAI   CAS  OAR   124.72  3.000
 G24  OAI   CAS  CAT   125.14  3.000
 G24  OAR   CAS  CAT   110.14  3.000
 G24  HAR   OAR  CAS   110.30  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
 G24  CONST_01  CAD   CAC  CAB  CAF     0.00   0.0  0
 G24  CONST_02  CAD   CAH  CAG  CAF     0.00   0.0  0
 G24  CONST_03  CAH   CAG  CAF  CAB     0.00   0.0  0
 G24  CONST_04  CAH   CAD  CAC  CAB     0.00   0.0  0
 G24  CONST_05  CAG   CAF  CAB  CAC     0.00   0.0  0
 G24  CONST_06  CAG   CAH  CAD  CAC     0.00   0.0  0
 G24  CONST_07  CAY   CAN  CAO  CAP     0.00   0.0  0
 G24  CONST_08  CAY   CAZ  CBA  CAP     0.00   0.0  0
 G24  CONST_09  CAZ   CBA  CAP  CAO     0.00   0.0  0
 G24  CONST_10  CAZ   CAY  CAN  CAO     0.00   0.0  0
 G24  CONST_11  CAN   CAO  CAP  CBA     0.00   0.0  0
 G24  CONST_12  CAN   CAY  CAZ  CBA     0.00   0.0  0
 G24  CONST_13  CAV   CAW  CAX  CAL     0.00   0.0  0
 G24  CONST_14  CAV   CAJ  CAK  CAL     0.00   0.0  0
 G24  CONST_15  CAJ   CAK  CAL  CAX     0.00   0.0  0
 G24  CONST_16  CAJ   CAV  CAW  CAX     0.00   0.0  0
 G24  CONST_17  CAK   CAL  CAX  CAW     0.00   0.0  0
 G24  CONST_18  CAK   CAJ  CAV  CAW     0.00   0.0  0
 G24  CONST_19  CAQ   CAG  CAF  CAB   180.00   0.0  0
 G24  CONST_20  CAQ   CAG  CAH  CAD   180.00   0.0  0
 G24  CONST_21  CAN   CAO  CAP  CAQ   180.00   0.0  0
 G24  CONST_22  CAZ   CBA  CAP  CAQ   180.00   0.0  0
 G24  CONST_23  CAM   CAN  CAO  CAP   180.00   0.0  0
 G24  CONST_24  OBC   CBA  CAP  CAO   180.00   0.0  0
 G24  CONST_25  CAY   CAZ  CBA  OBC   180.00   0.0  0
 G24  CONST_26  CAM   CAN  CAY  CAZ   180.00   0.0  0
 G24  CONST_27  CAW   CAX  CAL  CAM   180.00   0.0  0
 G24  CONST_28  CAJ   CAK  CAL  CAM   180.00   0.0  0
 G24  CONST_29  CAE   CAK  CAL  CAX   180.00   0.0  0
 G24  CONST_30  OAU   CAV  CAW  CAX   180.00   0.0  0
 G24  CONST_31  CAK   CAL  CAX  CBB   180.00   0.0  0
 G24  CONST_32  CAV   CAW  CAX  CBB   180.00   0.0  0
 G24  CONST_33  OAU   CAV  CAJ  CAK   180.00   0.0  0
 G24  CONST_34  CAV   CAJ  CAK  CAE   180.00   0.0  0
 G24  CONST_35  HAC   CAC  CAB  CAF   180.00   0.0  0
 G24  CONST_36  HAH   CAH  CAG  CAF   180.00   0.0  0
 G24  CONST_37  HAD   CAD  CAC  CAB   180.00   0.0  0
 G24  CONST_38  HAF   CAF  CAB  CAC   180.00   0.0  0
 G24  CONST_39  HAB   CAB  CAC  CAD   180.00   0.0  0
 G24  CONST_40  HAZ   CAZ  CBA  CAP   180.00   0.0  0
 G24  CONST_41  HAY   CAY  CAN  CAO   180.00   0.0  0
 G24  CONST_42  HAO   CAO  CAP  CBA   180.00   0.0  0
 G24  CONST_43  HAW   CAW  CAX  CAL   180.00   0.0  0
 G24  CONST_44  HAJ   CAJ  CAK  CAL   180.00   0.0  0
 G24  CONST_45  HAR   OAR  CAS  CAT   180.00   0.0  0
 G24  Var_01    CAP   CAQ  CAG  CAF   132.75  30.0  2
 G24  Var_02    CAO   CAP  CAQ  CAG   115.71  30.0  2
 G24  Var_03    CAL   CAM  CAN  CAO  -139.88  30.0  2
 G24  Var_04    CAX   CAL  CAM  CAN  -102.59  30.0  2
 G24  Var_05    HBB1  CBB  CAX  CAL   -59.45  30.0  2
 G24  Var_06    HAE1  CAE  CAK  CAL   -59.54  30.0  2
 G24  Var_07    CAS   CAT  OAU  CAV  -177.88  30.0  3
 G24  Var_08    OAR   CAS  CAT  OAU  -179.94  30.0  3

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
 G24  plan-1  CAF  0.020
 G24  plan-1  CAB  0.020
 G24  plan-1  CAC  0.020
 G24  plan-1  CAD  0.020
 G24  plan-1  CAH  0.020
 G24  plan-1  CAG  0.020
 G24  plan-1  CAQ  0.020
 G24  plan-1  HAF  0.020
 G24  plan-1  HAB  0.020
 G24  plan-1  HAC  0.020
 G24  plan-1  HAD  0.020
 G24  plan-1  HAH  0.020
 G24  plan-2  CAQ  0.020
 G24  plan-2  CAP  0.020
 G24  plan-2  CAO  0.020
 G24  plan-2  CBA  0.020
 G24  plan-2  OBC  0.020
 G24  plan-2  CAZ  0.020
 G24  plan-2  CAY  0.020
 G24  plan-2  CAN  0.020
 G24  plan-2  CAM  0.020
 G24  plan-2  HAO  0.020
 G24  plan-2  HAZ  0.020
 G24  plan-2  HAY  0.020
 G24  plan-3  CAM  0.020
 G24  plan-3  CAL  0.020
 G24  plan-3  CAX  0.020
 G24  plan-3  CBB  0.020
 G24  plan-3  CAW  0.020
 G24  plan-3  CAK  0.020
 G24  plan-3  CAE  0.020
 G24  plan-3  CAJ  0.020
 G24  plan-3  CAV  0.020
 G24  plan-3  OAU  0.020
 G24  plan-3  HAW  0.020
 G24  plan-3  HAJ  0.020
 G24  plan-4  CAT  0.020
 G24  plan-4  CAS  0.020
 G24  plan-4  OAR  0.020
 G24  plan-4  OAI  0.020
 G24  plan-4  HAR  0.020

