# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:31:36 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)C(CC)=C(c2ccc(O)cc2)c3ccc(O)cc3
#
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
 SRR  SRR  4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol  ligand  51  27  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SRR
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
 SRR  CAA   C  CH3   0  -0.681   7.4092   0.7055   0.6226
 SRR  CAB   C  CH3   0  -0.660  -1.6287   2.9290  -1.6590
 SRR  OAD   O  OH1   0  -0.633  -6.8054   0.2394   0.4275
 SRR  CAE   C  CR16  0  -0.325  -0.5061  -3.4169   0.7808
 SRR  CAF   C  CR16  0  -0.369   0.8407  -2.7825  -1.1060
 SRR  CAG   C  CR16  0  -0.327  -4.8449  -0.3230  -0.7380
 SRR  CAH   C  CR16  0  -0.378  -4.6695   0.8290   1.3649
 SRR  CAI   C  CR16  0  -0.334   3.1824   2.0331  -0.9157
 SRR  CAJ   C  CR16  0  -0.368   3.1124   0.5784   0.9955
 SRR  CAK   C  CR16  0  -0.281  -1.0196  -2.1320   0.8317
 SRR  CAL   C  CR16  0  -0.265   0.3256  -1.4990  -1.0329
 SRR  CAM   C  CR16  0  -0.271  -3.4650  -0.3271  -0.8394
 SRR  CAN   C  CR16  0  -0.281  -3.2872   0.8234   1.2422
 SRR  CAO   C  CR16  0  -0.289   1.8009   2.0555  -0.9447
 SRR  CAP   C  CR16  0  -0.266   1.7258   0.6050   0.9429
 SRR  CAQ   C  CH2   0  -0.187   5.9413   0.5406   0.9370
 SRR  CAR   C  CH2   0  -0.523  -1.0779   2.7156  -0.2492
 SRR  OAS   O  O2    0  -0.473   5.2009   1.3160   0.0049
 SRR  CAT   C  C     0   0.068  -0.4419   1.3511  -0.0677
 SRR  CAU   C  C     0   0.045  -1.1785   0.2241   0.0118
 SRR  CAV   C  CR6   0   0.337   0.4346  -3.7506  -0.1906
 SRR  CAW   C  CR6   0   0.341  -5.4584   0.2604   0.3696
 SRR  CAX   C  CR6   0   0.370   3.8554   1.2860   0.0529
 SRR  CAY   C  CR6   0  -0.002   1.0374   1.3238  -0.0303
 SRR  CAZ   C  CR6   0   0.009  -0.6027  -1.1398  -0.0569
 SRR  CBA   C  CR6   0   0.014  -2.6578   0.2587   0.1369
 SRR  HAA   H  HCH3  0   0.237   7.9976   0.1188   1.3272
 SRR  HAAA  H  HCH3  0   0.235   7.6432   0.3552  -0.3826
 SRR  HAAB  H  HCH3  0   0.234   7.7222   1.7461   0.7110
 SRR  HAB   H  HCH3  0   0.225  -0.8521   2.8119  -2.4160
 SRR  HABA  H  HCH3  0   0.232  -2.4190   2.2127  -1.8825
 SRR  HABB  H  HCH3  0   0.230  -2.0449   3.9320  -1.7618
 SRR  HOAC  H  HOH1  0   0.473   1.5440  -5.1247  -0.9209
 SRR  HOAD  H  HOH1  0   0.474  -7.1140   0.6606   1.2374
 SRR  HAE   H  HCR6  0   0.259  -0.8368  -4.1653   1.4905
 SRR  HAF   H  HCR6  0   0.266   1.5544  -3.0301  -1.8840
 SRR  HAG   H  HCR6  0   0.261  -5.4511  -0.7731  -1.5148
 SRR  HAH   H  HCR6  0   0.269  -5.1291   1.2733   2.2408
 SRR  HAI   H  HCR6  0   0.257   3.7522   2.5923  -1.6477
 SRR  HAJ   H  HCR6  0   0.273   3.5909   0.0075   1.7796
 SRR  HAK   H  HCR6  0   0.246  -1.7575  -1.8971   1.5894
 SRR  HAL   H  HCR6  0   0.249   0.6531  -0.7639  -1.7566
 SRR  HAM   H  HCR6  0   0.247  -3.0042  -0.7901  -1.7037
 SRR  HAN   H  HCR6  0   0.255  -2.6913   1.2625   2.0332
 SRR  HAO   H  HCR6  0   0.250   1.3108   2.6428  -1.7119
 SRR  HAP   H  HCR6  0   0.250   1.1699   0.0528   1.6899
 SRR  HAQ   H  HCH2  0   0.223   5.6511  -0.5135   0.8673
 SRR  HAQA  H  HCH2  0   0.223   5.7314   0.8725   1.9594
 SRR  HAR   H  HCH2  0   0.238  -0.3376   3.4875  -0.0316
 SRR  HARA  H  HCH2  0   0.256  -1.8820   2.8651   0.4711
 SRR  OAC   O  OH1   0  -0.633   0.9062  -5.0142  -0.2072

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
 SRR  CAA  CAQ   single    1.510  0.020  1.510
 SRR  CAB  CAR   single    1.529  0.020  1.529
 SRR  OAC  CAV   single    1.349  0.020  1.349
 SRR  OAD  CAW   single    1.348  0.020  1.348
 SRR  CAE  CAK   aromatic  1.385  0.020  1.385
 SRR  CAE  CAV   aromatic  1.393  0.020  1.393
 SRR  CAF  CAL   aromatic  1.385  0.020  1.385
 SRR  CAF  CAV   aromatic  1.393  0.020  1.393
 SRR  CAG  CAM   aromatic  1.384  0.020  1.384
 SRR  CAG  CAW   aromatic  1.394  0.020  1.394
 SRR  CAH  CAN   aromatic  1.388  0.020  1.388
 SRR  CAH  CAW   aromatic  1.391  0.020  1.391
 SRR  CAI  CAO   aromatic  1.382  0.020  1.382
 SRR  CAI  CAX   aromatic  1.396  0.020  1.396
 SRR  CAJ  CAP   aromatic  1.388  0.020  1.388
 SRR  CAJ  CAX   aromatic  1.393  0.020  1.393
 SRR  CAK  CAZ   aromatic  1.396  0.020  1.396
 SRR  CAL  CAZ   aromatic  1.394  0.020  1.394
 SRR  CAM  CBA   aromatic  1.396  0.020  1.396
 SRR  CAN  CBA   aromatic  1.392  0.020  1.392
 SRR  CAO  CAY   aromatic  1.398  0.020  1.398
 SRR  CAP  CAY   aromatic  1.392  0.020  1.392
 SRR  CAQ  OAS   single    1.421  0.020  1.421
 SRR  CAR  CAT   single    1.516  0.020  1.516
 SRR  OAS  CAX   single    1.347  0.020  1.347
 SRR  CAT  CAU   double    1.349  0.020  1.349
 SRR  CAT  CAY   single    1.480  0.020  1.480
 SRR  CAU  CAZ   single    1.482  0.020  1.482
 SRR  CAU  CBA   single    1.485  0.020  1.485
 SRR  CAA  HAA   single    0.970  0.020  1.090
 SRR  CAA  HAAA  single    0.970  0.020  1.090
 SRR  CAA  HAAB  single    0.970  0.020  1.090
 SRR  CAB  HAB   single    0.970  0.020  1.090
 SRR  CAB  HABA  single    0.970  0.020  1.090
 SRR  CAB  HABB  single    0.970  0.020  1.090
 SRR  OAC  HOAC  single    0.850  0.020  0.980
 SRR  OAD  HOAD  single    0.850  0.020  0.980
 SRR  CAE  HAE   single    0.930  0.020  1.080
 SRR  CAF  HAF   single    0.930  0.020  1.080
 SRR  CAG  HAG   single    0.930  0.020  1.080
 SRR  CAH  HAH   single    0.930  0.020  1.080
 SRR  CAI  HAI   single    0.930  0.020  1.080
 SRR  CAJ  HAJ   single    0.930  0.020  1.080
 SRR  CAK  HAK   single    0.930  0.020  1.080
 SRR  CAL  HAL   single    0.930  0.020  1.080
 SRR  CAM  HAM   single    0.930  0.020  1.080
 SRR  CAN  HAN   single    0.930  0.020  1.080
 SRR  CAO  HAO   single    0.930  0.020  1.080
 SRR  CAP  HAP   single    0.930  0.020  1.080
 SRR  CAQ  HAQ   single    0.970  0.020  1.090
 SRR  CAQ  HAQA  single    0.970  0.020  1.090
 SRR  CAR  HAR   single    0.970  0.020  1.090
 SRR  CAR  HARA  single    0.970  0.020  1.090

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
 SRR  HAAB  CAA  HAAA  108.65  3.000
 SRR  HAAB  CAA  HAA   107.85  3.000
 SRR  HAAA  CAA  HAA   107.91  3.000
 SRR  HAAB  CAA  CAQ   111.50  3.000
 SRR  HAAA  CAA  CAQ   111.44  3.000
 SRR  HAA   CAA  CAQ   109.36  3.000
 SRR  HABB  CAB  HABA  107.96  3.000
 SRR  HABB  CAB  HAB   107.76  3.000
 SRR  HABA  CAB  HAB   107.66  3.000
 SRR  HABB  CAB  CAR   110.66  3.000
 SRR  HABA  CAB  CAR   111.02  3.000
 SRR  HAB   CAB  CAR   111.63  3.000
 SRR  HOAD  OAD  CAW   110.43  3.000
 SRR  HAE   CAE  CAV   119.84  3.000
 SRR  HAE   CAE  CAK   120.26  3.000
 SRR  CAV   CAE  CAK   119.90  3.000
 SRR  HAF   CAF  CAV   120.31  3.000
 SRR  HAF   CAF  CAL   119.62  3.000
 SRR  CAV   CAF  CAL   120.07  3.000
 SRR  HAG   CAG  CAW   119.83  3.000
 SRR  HAG   CAG  CAM   120.29  3.000
 SRR  CAW   CAG  CAM   119.89  3.000
 SRR  HAH   CAH  CAW   120.33  3.000
 SRR  HAH   CAH  CAN   119.69  3.000
 SRR  CAW   CAH  CAN   119.99  3.000
 SRR  HAI   CAI  CAX   119.44  3.000
 SRR  HAI   CAI  CAO   120.22  3.000
 SRR  CAX   CAI  CAO   120.34  3.000
 SRR  HAJ   CAJ  CAX   121.51  3.000
 SRR  HAJ   CAJ  CAP   118.66  3.000
 SRR  CAX   CAJ  CAP   119.83  3.000
 SRR  HAK   CAK  CAZ   119.64  3.000
 SRR  HAK   CAK  CAE   118.65  3.000
 SRR  CAZ   CAK  CAE   121.71  3.000
 SRR  HAL   CAL  CAZ   119.65  3.000
 SRR  HAL   CAL  CAF   118.79  3.000
 SRR  CAZ   CAL  CAF   121.56  3.000
 SRR  HAM   CAM  CBA   119.44  3.000
 SRR  HAM   CAM  CAG   118.94  3.000
 SRR  CBA   CAM  CAG   121.62  3.000
 SRR  HAN   CAN  CBA   119.71  3.000
 SRR  HAN   CAN  CAH   118.80  3.000
 SRR  CBA   CAN  CAH   121.49  3.000
 SRR  HAO   CAO  CAY   119.99  3.000
 SRR  HAO   CAO  CAI   118.42  3.000
 SRR  CAY   CAO  CAI   121.58  3.000
 SRR  HAP   CAP  CAY   119.46  3.000
 SRR  HAP   CAP  CAJ   118.50  3.000
 SRR  CAY   CAP  CAJ   122.04  3.000
 SRR  HAQA  CAQ  HAQ   107.47  3.000
 SRR  HAQA  CAQ  OAS   110.31  3.000
 SRR  HAQ   CAQ  OAS   110.20  3.000
 SRR  HAQA  CAQ  CAA   110.34  3.000
 SRR  HAQ   CAQ  CAA   110.45  3.000
 SRR  OAS   CAQ  CAA   108.08  3.000
 SRR  HARA  CAR  HAR   105.77  3.000
 SRR  HARA  CAR  CAT   110.72  3.000
 SRR  HAR   CAR  CAT   109.15  3.000
 SRR  HARA  CAR  CAB   108.93  3.000
 SRR  HAR   CAR  CAB   109.24  3.000
 SRR  CAT   CAR  CAB   112.78  3.000
 SRR  CAX   OAS  CAQ   119.03  3.000
 SRR  CAY   CAT  CAU   121.94  3.000
 SRR  CAY   CAT  CAR   116.03  3.000
 SRR  CAU   CAT  CAR   122.00  3.000
 SRR  CBA   CAU  CAZ   114.35  3.000
 SRR  CBA   CAU  CAT   121.98  3.000
 SRR  CAZ   CAU  CAT   123.65  3.000
 SRR  CAF   CAV  CAE   119.25  3.000
 SRR  CAF   CAV  OAC   122.76  3.000
 SRR  CAE   CAV  OAC   117.98  3.000
 SRR  CAH   CAW  CAG   119.33  3.000
 SRR  CAH   CAW  OAD   122.82  3.000
 SRR  CAG   CAW  OAD   117.85  3.000
 SRR  OAS   CAX  CAJ   124.62  3.000
 SRR  OAS   CAX  CAI   116.42  3.000
 SRR  CAJ   CAX  CAI   118.95  3.000
 SRR  CAT   CAY  CAP   121.43  3.000
 SRR  CAT   CAY  CAO   121.31  3.000
 SRR  CAP   CAY  CAO   117.22  3.000
 SRR  CAU   CAZ  CAL   121.89  3.000
 SRR  CAU   CAZ  CAK   120.58  3.000
 SRR  CAL   CAZ  CAK   117.48  3.000
 SRR  CAU   CBA  CAN   121.79  3.000
 SRR  CAU   CBA  CAM   120.49  3.000
 SRR  CAN   CBA  CAM   117.67  3.000
 SRR  HOAC  OAC  CAV   110.37  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
 SRR  CONST_01  CAL  CAZ  CAK  CAE    0.00   0.0  0
 SRR  CONST_02  CAL  CAF  CAV  CAE    0.00   0.0  0
 SRR  CONST_03  CAK  CAZ  CAL  CAF    0.00   0.0  0
 SRR  CONST_04  CAK  CAE  CAV  CAF    0.00   0.0  0
 SRR  CONST_05  CAN  CBA  CAM  CAG    0.00   0.0  0
 SRR  CONST_06  CAN  CAH  CAW  CAG    0.00   0.0  0
 SRR  CONST_07  CAM  CBA  CAN  CAH    0.00   0.0  0
 SRR  CONST_08  CAM  CAG  CAW  CAH    0.00   0.0  0
 SRR  CONST_09  CAP  CAY  CAO  CAI    0.00   0.0  0
 SRR  CONST_10  CAP  CAJ  CAX  CAI    0.00   0.0  0
 SRR  CONST_11  CAO  CAY  CAP  CAJ    0.00   0.0  0
 SRR  CONST_12  CAO  CAI  CAX  CAJ    0.00   0.0  0
 SRR  CONST_13  CAZ  CAK  CAE  CAV    0.00   0.0  0
 SRR  CONST_14  CAZ  CAL  CAF  CAV    0.00   0.0  0
 SRR  CONST_15  CBA  CAM  CAG  CAW    0.00   0.0  0
 SRR  CONST_16  CBA  CAN  CAH  CAW    0.00   0.0  0
 SRR  CONST_17  CAY  CAO  CAI  CAX    0.00   0.0  0
 SRR  CONST_18  CAY  CAP  CAJ  CAX    0.00   0.0  0
 SRR  CONST_19  CAK  CAE  CAV  OAC  180.00   0.0  0
 SRR  CONST_20  CAL  CAF  CAV  OAC  180.00   0.0  0
 SRR  CONST_21  CAM  CAG  CAW  OAD  180.00   0.0  0
 SRR  CONST_22  CAN  CAH  CAW  OAD  180.00   0.0  0
 SRR  CONST_23  CAU  CAZ  CAK  CAE  180.00   0.0  0
 SRR  CONST_24  CAU  CAZ  CAL  CAF  180.00   0.0  0
 SRR  CONST_25  CAU  CBA  CAM  CAG  180.00   0.0  0
 SRR  CONST_26  CAU  CBA  CAN  CAH  180.00   0.0  0
 SRR  CONST_27  CAT  CAY  CAO  CAI  180.00   0.0  0
 SRR  CONST_28  CAT  CAY  CAP  CAJ  180.00   0.0  0
 SRR  CONST_29  OAS  CAX  CAI  CAO  180.00   0.0  0
 SRR  CONST_30  OAS  CAX  CAJ  CAP  180.00   0.0  0
 SRR  CONST_31  HAF  CAF  CAV  CAE  180.00   0.0  0
 SRR  CONST_32  HAE  CAE  CAV  CAF  180.00   0.0  0
 SRR  CONST_33  HAH  CAH  CAW  CAG  180.00   0.0  0
 SRR  CONST_34  HAG  CAG  CAW  CAH  180.00   0.0  0
 SRR  CONST_35  HAJ  CAJ  CAX  CAI  180.00   0.0  0
 SRR  CONST_36  HAI  CAI  CAX  CAJ  180.00   0.0  0
 SRR  CONST_37  HAL  CAL  CAZ  CAK  180.00   0.0  0
 SRR  CONST_38  HAK  CAK  CAZ  CAL  180.00   0.0  0
 SRR  CONST_39  HAN  CAN  CBA  CAM  180.00   0.0  0
 SRR  CONST_40  HAM  CAM  CBA  CAN  180.00   0.0  0
 SRR  CONST_41  HAP  CAP  CAY  CAO  180.00   0.0  0
 SRR  CONST_42  HAO  CAO  CAY  CAP  180.00   0.0  0
 SRR  Var_01    CBA  CAU  CAZ  CAK  -46.04  30.0  2
 SRR  Var_02    CAZ  CAU  CBA  CAM  -59.10  30.0  2
 SRR  Var_03    CAR  CAT  CAY  CAO  -44.43  30.0  3
 SRR  Var_04    CAY  CAT  CAR  CAB  105.12  30.0  3
 SRR  Var_05    HAQ  CAQ  OAS  CAX   56.62  30.0  2
 SRR  Var_06    HAA  CAA  CAQ  OAS  179.95  30.0  3
 SRR  Var_07    HAB  CAB  CAR  CAT  -57.95  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
 SRR  plan-1  CAE  0.020
 SRR  plan-1  CAF  0.020
 SRR  plan-1  CAK  0.020
 SRR  plan-1  CAL  0.020
 SRR  plan-1  CAU  0.020
 SRR  plan-1  CAV  0.020
 SRR  plan-1  CAZ  0.020
 SRR  plan-1  HAE  0.020
 SRR  plan-1  HAF  0.020
 SRR  plan-1  HAK  0.020
 SRR  plan-1  HAL  0.020
 SRR  plan-1  OAC  0.020
 SRR  plan-2  OAD  0.020
 SRR  plan-2  CAG  0.020
 SRR  plan-2  CAH  0.020
 SRR  plan-2  CAM  0.020
 SRR  plan-2  CAN  0.020
 SRR  plan-2  CAU  0.020
 SRR  plan-2  CAW  0.020
 SRR  plan-2  CBA  0.020
 SRR  plan-2  HAG  0.020
 SRR  plan-2  HAH  0.020
 SRR  plan-2  HAM  0.020
 SRR  plan-2  HAN  0.020
 SRR  plan-3  CAI  0.020
 SRR  plan-3  CAJ  0.020
 SRR  plan-3  CAO  0.020
 SRR  plan-3  CAP  0.020
 SRR  plan-3  OAS  0.020
 SRR  plan-3  CAT  0.020
 SRR  plan-3  CAX  0.020
 SRR  plan-3  CAY  0.020
 SRR  plan-3  HAI  0.020
 SRR  plan-3  HAJ  0.020
 SRR  plan-3  HAO  0.020
 SRR  plan-3  HAP  0.020
 SRR  plan-4  CAR  0.020
 SRR  plan-4  CAT  0.020
 SRR  plan-4  CAU  0.020
 SRR  plan-4  CAY  0.020
 SRR  plan-4  CAZ  0.020
 SRR  plan-4  CBA  0.020

