# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:27:23 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-phenoxy-5-(prop-2-en-1-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(CC=C)ccc1Oc2ccccc2
#
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
 W1G  W1G  2-phenoxy-5-(prop-2-en-1-yl)phenol  ligand  31  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W1G
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
 W1G  CAG   C  CR16  0  -0.334  -2.3580   0.3307  -0.8003
 W1G  CAE   C  CR16  0  -0.246  -3.5613   0.4944  -1.4768
 W1G  CAD   C  CR16  0  -0.271  -4.7732   0.2792  -0.8381
 W1G  CAF   C  CR16  0  -0.247  -4.7776  -0.1072   0.4972
 W1G  CAH   C  CR16  0  -0.326  -3.5876  -0.2723   1.1877
 W1G  CAP   C  CR6   0   0.360  -2.3792  -0.0526   0.5349
 W1G  OAM   O  O2    0  -0.522  -1.2494  -0.2560   1.2803
 W1G  CAQ   C  CR6   0   0.184  -0.0365   0.1458   0.7737
 W1G  CAJ   C  CR16  0  -0.284   0.3531   1.4717   0.8077
 W1G  CAI   C  CR16  0  -0.347   1.5966   1.8414   0.3149
 W1G  CAO   C  CR6   0   0.134   2.4561   0.8832  -0.2129
 W1G  CAL   C  CH2   0  -0.580   3.8217   1.2614  -0.7322
 W1G  CAC   C  C1    0  -0.143   4.9110   0.7464   0.1601
 W1G  CAA   C  C2    0  -0.536   5.8405  -0.1265  -0.2094
 W1G  CAK   C  CR16  0  -0.376   2.0588  -0.4495  -0.2314
 W1G  CAN   C  CR6   0   0.322   0.8130  -0.8309   0.2504
 W1G  OAB   O  OH1   0  -0.624   0.4662  -2.1299   0.1988
 W1G  HAG   H  HCR6  0   0.278  -1.4246   0.5038  -1.3198
 W1G  HAE   H  HCR6  0   0.263  -3.5408   0.7919  -2.5172
 W1G  HAD   H  HCR6  0   0.256  -5.7043   0.4113  -1.3727
 W1G  HAF   H  HCR6  0   0.261  -5.7150  -0.2799   1.0098
 W1G  HAH   H  HCR6  0   0.270  -3.5906  -0.5707   2.2285
 W1G  HAJ   H  HCR6  0   0.276  -0.3171   2.2160   1.2199
 W1G  HAI   H  HCR6  0   0.254   1.8946   2.8820   0.3409
 W1G  HAL1  H  HCH2  0   0.259   3.9600   0.8733  -1.7445
 W1G  HAL2  H  HCH2  0   0.262   3.8884   2.3507  -0.7973
 W1G  HAK   H  HCR6  0   0.260   2.7225  -1.2102  -0.6276
 W1G  HAC   H  H     0   0.249   4.9067   1.1238   1.1787
 W1G  HAA1  H  H     0   0.234   5.8738  -0.5300  -1.2149
 W1G  HAA2  H  H     0   0.238   6.6007  -0.4699   0.4800
 W1G  HAB   H  HOH1  0   0.475  -0.3604  -2.2779   0.6738

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
 W1G  CAG  CAE   aromatic  1.390  0.020  1.390
 W1G  CAG  CAP   aromatic  1.389  0.020  1.389
 W1G  CAE  CAD   aromatic  1.387  0.020  1.387
 W1G  CAD  CAF   aromatic  1.390  0.020  1.390
 W1G  CAF  CAH   aromatic  1.386  0.020  1.386
 W1G  CAH  CAP   aromatic  1.391  0.020  1.391
 W1G  CAP  OAM   single    1.369  0.020  1.369
 W1G  OAM  CAQ   single    1.374  0.020  1.374
 W1G  CAQ  CAJ   aromatic  1.382  0.020  1.382
 W1G  CAQ  CAN   aromatic  1.396  0.020  1.396
 W1G  CAJ  CAI   aromatic  1.388  0.020  1.388
 W1G  CAI  CAO   aromatic  1.391  0.020  1.391
 W1G  CAO  CAL   single    1.509  0.020  1.509
 W1G  CAO  CAK   aromatic  1.391  0.020  1.391
 W1G  CAL  CAC   single    1.499  0.020  1.499
 W1G  CAC  CAA   double    1.328  0.020  1.328
 W1G  CAK  CAN   aromatic  1.389  0.020  1.389
 W1G  CAN  OAB   single    1.345  0.020  1.345
 W1G  CAG  HAG   single    0.930  0.020  1.080
 W1G  CAE  HAE   single    0.930  0.020  1.080
 W1G  CAD  HAD   single    0.930  0.020  1.080
 W1G  CAF  HAF   single    0.930  0.020  1.080
 W1G  CAH  HAH   single    0.930  0.020  1.080
 W1G  CAJ  HAJ   single    0.930  0.020  1.080
 W1G  CAI  HAI   single    0.930  0.020  1.080
 W1G  CAL  HAL1  single    0.970  0.020  1.090
 W1G  CAL  HAL2  single    0.970  0.020  1.090
 W1G  CAK  HAK   single    0.930  0.020  1.080
 W1G  CAC  HAC   single    0.930  0.020  1.080
 W1G  CAA  HAA1  single    0.930  0.020  1.080
 W1G  CAA  HAA2  single    0.930  0.020  1.080
 W1G  OAB  HAB   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
 W1G  HAG   CAG  CAP   121.25  3.000
 W1G  HAG   CAG  CAE   119.61  3.000
 W1G  CAP   CAG  CAE   119.14  3.000
 W1G  HAE   CAE  CAD   120.12  3.000
 W1G  HAE   CAE  CAG   118.94  3.000
 W1G  CAD   CAE  CAG   120.94  3.000
 W1G  HAD   CAD  CAF   120.39  3.000
 W1G  HAD   CAD  CAE   120.38  3.000
 W1G  CAF   CAD  CAE   119.23  3.000
 W1G  HAF   CAF  CAH   119.26  3.000
 W1G  HAF   CAF  CAD   120.14  3.000
 W1G  CAH   CAF  CAD   120.60  3.000
 W1G  HAH   CAH  CAP   119.81  3.000
 W1G  HAH   CAH  CAF   120.62  3.000
 W1G  CAP   CAH  CAF   119.57  3.000
 W1G  OAM   CAP  CAH   115.98  3.000
 W1G  OAM   CAP  CAG   123.49  3.000
 W1G  CAH   CAP  CAG   120.53  3.000
 W1G  CAQ   OAM  CAP   118.96  3.000
 W1G  CAN   CAQ  CAJ   120.57  3.000
 W1G  CAN   CAQ  OAM   118.07  3.000
 W1G  CAJ   CAQ  OAM   121.34  3.000
 W1G  HAJ   CAJ  CAI   120.43  3.000
 W1G  HAJ   CAJ  CAQ   119.61  3.000
 W1G  CAI   CAJ  CAQ   119.96  3.000
 W1G  HAI   CAI  CAO   120.07  3.000
 W1G  HAI   CAI  CAJ   119.61  3.000
 W1G  CAO   CAI  CAJ   120.32  3.000
 W1G  CAK   CAO  CAL   119.61  3.000
 W1G  CAK   CAO  CAI   119.24  3.000
 W1G  CAL   CAO  CAI   121.13  3.000
 W1G  HAL2  CAL  HAL1  106.91  3.000
 W1G  HAL2  CAL  CAC   109.47  3.000
 W1G  HAL1  CAL  CAC   109.71  3.000
 W1G  HAL2  CAL  CAO   108.99  3.000
 W1G  HAL1  CAL  CAO   110.14  3.000
 W1G  CAC   CAL  CAO   111.50  3.000
 W1G  HAC   CAC  CAA   119.48  3.000
 W1G  HAC   CAC  CAL   115.84  3.000
 W1G  CAA   CAC  CAL   124.67  3.000
 W1G  HAA2  CAA  HAA1  116.82  3.000
 W1G  HAA2  CAA  CAC   121.55  3.000
 W1G  HAA1  CAA  CAC   121.63  3.000
 W1G  HAK   CAK  CAN   118.88  3.000
 W1G  HAK   CAK  CAO   120.14  3.000
 W1G  CAN   CAK  CAO   120.98  3.000
 W1G  OAB   CAN  CAK   118.88  3.000
 W1G  OAB   CAN  CAQ   122.20  3.000
 W1G  CAK   CAN  CAQ   118.92  3.000
 W1G  HAB   OAB  CAN   110.49  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
 W1G  CONST_01  CAF   CAD  CAE  CAG    0.00   0.0  0
 W1G  CONST_02  CAF   CAH  CAP  CAG    0.00   0.0  0
 W1G  CONST_03  CAH   CAP  CAG  CAE    0.00   0.0  0
 W1G  CONST_04  CAH   CAF  CAD  CAE    0.00   0.0  0
 W1G  CONST_05  CAP   CAG  CAE  CAD    0.00   0.0  0
 W1G  CONST_06  CAP   CAH  CAF  CAD    0.00   0.0  0
 W1G  CONST_07  CAO   CAI  CAJ  CAQ    0.00   0.0  0
 W1G  CONST_08  CAO   CAK  CAN  CAQ    0.00   0.0  0
 W1G  CONST_09  CAK   CAN  CAQ  CAJ    0.00   0.0  0
 W1G  CONST_10  CAK   CAO  CAI  CAJ    0.00   0.0  0
 W1G  CONST_11  CAN   CAQ  CAJ  CAI    0.00   0.0  0
 W1G  CONST_12  CAN   CAK  CAO  CAI    0.00   0.0  0
 W1G  CONST_13  OAM   CAP  CAG  CAE  180.00   0.0  0
 W1G  CONST_14  OAM   CAP  CAH  CAF  180.00   0.0  0
 W1G  CONST_15  CAI   CAJ  CAQ  OAM  180.00   0.0  0
 W1G  CONST_16  CAK   CAN  CAQ  OAM  180.00   0.0  0
 W1G  CONST_17  OAB   CAN  CAQ  CAJ  180.00   0.0  0
 W1G  CONST_18  CAL   CAO  CAI  CAJ  180.00   0.0  0
 W1G  CONST_19  OAB   CAN  CAK  CAO  180.00   0.0  0
 W1G  CONST_20  CAN   CAK  CAO  CAL  180.00   0.0  0
 W1G  CONST_21  HAD   CAD  CAE  CAG  180.00   0.0  0
 W1G  CONST_22  HAH   CAH  CAP  CAG  180.00   0.0  0
 W1G  CONST_23  HAF   CAF  CAD  CAE  180.00   0.0  0
 W1G  CONST_24  HAG   CAG  CAE  CAD  180.00   0.0  0
 W1G  CONST_25  HAE   CAE  CAD  CAF  180.00   0.0  0
 W1G  CONST_26  HAI   CAI  CAJ  CAQ  180.00   0.0  0
 W1G  CONST_27  HAK   CAK  CAN  CAQ  180.00   0.0  0
 W1G  CONST_28  HAJ   CAJ  CAI  CAO  180.00   0.0  0
 W1G  Var_01    CAJ   CAQ  OAM  CAP   78.56  30.0  2
 W1G  Var_02    CAC   CAL  CAO  CAI  109.83  30.0  2
 W1G  Var_03    CAA   CAC  CAL  CAO  117.73  30.0  3
 W1G  Var_04    HAA1  CAA  CAC  CAL    0.38   0.0  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
 W1G  plan-1  CAG   0.020
 W1G  plan-1  CAE   0.020
 W1G  plan-1  CAD   0.020
 W1G  plan-1  CAF   0.020
 W1G  plan-1  CAH   0.020
 W1G  plan-1  CAP   0.020
 W1G  plan-1  OAM   0.020
 W1G  plan-1  HAG   0.020
 W1G  plan-1  HAE   0.020
 W1G  plan-1  HAD   0.020
 W1G  plan-1  HAF   0.020
 W1G  plan-1  HAH   0.020
 W1G  plan-2  OAM   0.020
 W1G  plan-2  CAQ   0.020
 W1G  plan-2  CAJ   0.020
 W1G  plan-2  CAI   0.020
 W1G  plan-2  CAO   0.020
 W1G  plan-2  CAL   0.020
 W1G  plan-2  CAK   0.020
 W1G  plan-2  CAN   0.020
 W1G  plan-2  OAB   0.020
 W1G  plan-2  HAJ   0.020
 W1G  plan-2  HAI   0.020
 W1G  plan-2  HAK   0.020
 W1G  plan-3  CAL   0.020
 W1G  plan-3  CAC   0.020
 W1G  plan-3  CAA   0.020
 W1G  plan-3  HAC   0.020
 W1G  plan-3  HAA1  0.020
 W1G  plan-3  HAA2  0.020

