# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:28:54 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O
#
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
 X8W  X8W  (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one  ligand  32  20  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X8W
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
 X8W  CAJ  C  CR16  0  -0.289  -3.9944  -1.2242   0.0546
 X8W  CAH  C  CR16  0  -0.326  -5.2807  -0.7370  -0.0696
 X8W  CAO  C  CR6   0   0.359  -5.4912   0.6367  -0.1789
 X8W  OAB  O  OH1   0  -0.619  -6.7548   1.0698  -0.2946
 X8W  CAI  C  CR16  0  -0.360  -4.3952   1.5038  -0.1634
 X8W  CAK  C  CR16  0  -0.299  -3.1159   1.0012  -0.0384
 X8W  CAQ  C  CR6   0   0.128  -2.8826  -0.3743   0.0742
 X8W  CAG  C  C1    0  -0.226  -1.5614  -0.9580   0.2164
 X8W  CAF  C  C1    0  -0.386  -0.3857  -0.3065   0.2283
 X8W  CAN  C  C     0   0.436   0.8685  -1.0412   0.4230
 X8W  OAA  O  O     0  -0.512   0.8174  -2.2068   0.8555
 X8W  CAT  C  CR6   0  -0.302   2.1759  -0.4238   0.1953
 X8W  CAR  C  CR6   0   0.396   3.3261  -1.0536   0.7605
 X8W  OAD  O  OH1   0  -0.630   3.2284  -2.2071   1.4069
 X8W  CAL  C  CR16  0  -0.469   4.5862  -0.4797   0.6761
 X8W  CAP  C  CR6   0   0.409   4.7479   0.7107  -0.0180
 X8W  OAC  O  OH1   0  -0.617   5.9799   1.2231  -0.0830
 X8W  CAM  C  CR16  0  -0.553   3.6633   1.3280  -0.6394
 X8W  CAS  C  CR6   0   0.382   2.4034   0.7624  -0.5434
 X8W  OAE  O  OH1   0  -0.618   1.3723   1.3203  -1.1861
 X8W  HAJ  H  HCR6  0   0.263  -3.8453  -2.2938   0.1397
 X8W  HAH  H  HCR6  0   0.271  -6.1246  -1.4147  -0.0805
 X8W  HAB  H  HOH1  0   0.480  -6.7848   2.0323  -0.3439
 X8W  HAI  H  HCR6  0   0.279  -4.5454   2.5740  -0.2471
 X8W  HAK  H  HCR6  0   0.261  -2.2904   1.7006  -0.0281
 X8W  HAD  H  HOH1  0   0.478   2.2821  -2.5031   1.3135
 X8W  HAL  H  HCR6  0   0.272   5.4347  -0.9728   1.1322
 X8W  HAC  H  HOH1  0   0.482   5.9868   2.0405  -0.5948
 X8W  HAM  H  HCR6  0   0.288   3.8073   2.2349  -1.2167
 X8W  HAE  H  HOH1  0   0.486   1.6523   2.1233  -1.6419
 X8W  HAG  H  H     0   0.263  -1.5492  -2.0398   0.3088
 X8W  HAF  H  H     0   0.274  -0.3450   0.7656   0.1171

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
 X8W  CAJ  CAH  aromatic  1.381  0.020  1.381
 X8W  CAJ  CAQ  aromatic  1.400  0.020  1.400
 X8W  CAH  CAO  aromatic  1.394  0.020  1.394
 X8W  CAO  OAB  single    1.341  0.020  1.341
 X8W  CAO  CAI  aromatic  1.398  0.020  1.398
 X8W  CAI  CAK  aromatic  1.380  0.020  1.380
 X8W  CAK  CAQ  aromatic  1.400  0.020  1.400
 X8W  CAQ  CAG  single    1.451  0.020  1.451
 X8W  CAG  CAF  double    1.344  0.020  1.344
 X8W  CAF  CAN  single    1.466  0.020  1.466
 X8W  CAN  OAA  double    1.244  0.020  1.244
 X8W  CAN  CAT  single    1.464  0.020  1.464
 X8W  CAT  CAR  aromatic  1.428  0.020  1.428
 X8W  CAT  CAS  aromatic  1.416  0.020  1.416
 X8W  CAR  OAD  single    1.326  0.020  1.326
 X8W  CAR  CAL  aromatic  1.387  0.020  1.387
 X8W  CAL  CAP  aromatic  1.387  0.020  1.387
 X8W  CAP  OAC  single    1.336  0.020  1.336
 X8W  CAP  CAM  aromatic  1.394  0.020  1.394
 X8W  CAM  CAS  aromatic  1.384  0.020  1.384
 X8W  CAS  OAE  single    1.337  0.020  1.337
 X8W  CAJ  HAJ  single    0.930  0.020  1.080
 X8W  CAH  HAH  single    0.930  0.020  1.080
 X8W  OAB  HAB  single    0.850  0.020  0.980
 X8W  CAI  HAI  single    0.930  0.020  1.080
 X8W  CAK  HAK  single    0.930  0.020  1.080
 X8W  OAD  HAD  single    0.850  0.020  0.980
 X8W  CAL  HAL  single    0.930  0.020  1.080
 X8W  OAC  HAC  single    0.850  0.020  0.980
 X8W  CAM  HAM  single    0.930  0.020  1.080
 X8W  OAE  HAE  single    0.850  0.020  0.980
 X8W  CAG  HAG  single    0.930  0.020  1.080
 X8W  CAF  HAF  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
 X8W  HAJ  CAJ  CAQ  119.29  3.000
 X8W  HAJ  CAJ  CAH  118.91  3.000
 X8W  CAQ  CAJ  CAH  121.80  3.000
 X8W  HAH  CAH  CAO  119.90  3.000
 X8W  HAH  CAH  CAJ  120.41  3.000
 X8W  CAO  CAH  CAJ  119.69  3.000
 X8W  CAI  CAO  OAB  122.65  3.000
 X8W  CAI  CAO  CAH  119.48  3.000
 X8W  OAB  CAO  CAH  117.87  3.000
 X8W  HAB  OAB  CAO  110.87  3.000
 X8W  HAI  CAI  CAK  119.67  3.000
 X8W  HAI  CAI  CAO  120.20  3.000
 X8W  CAK  CAI  CAO  120.13  3.000
 X8W  HAK  CAK  CAQ  120.48  3.000
 X8W  HAK  CAK  CAI  118.21  3.000
 X8W  CAQ  CAK  CAI  121.31  3.000
 X8W  CAG  CAQ  CAK  123.70  3.000
 X8W  CAG  CAQ  CAJ  118.70  3.000
 X8W  CAK  CAQ  CAJ  117.60  3.000
 X8W  HAG  CAG  CAF  118.19  3.000
 X8W  HAG  CAG  CAQ  114.79  3.000
 X8W  CAF  CAG  CAQ  127.02  3.000
 X8W  HAF  CAF  CAN  118.64  3.000
 X8W  HAF  CAF  CAG  120.92  3.000
 X8W  CAN  CAF  CAG  120.42  3.000
 X8W  CAT  CAN  OAA  119.07  3.000
 X8W  CAT  CAN  CAF  122.14  3.000
 X8W  OAA  CAN  CAF  118.71  3.000
 X8W  CAS  CAT  CAR  116.53  3.000
 X8W  CAS  CAT  CAN  125.32  3.000
 X8W  CAR  CAT  CAN  118.16  3.000
 X8W  CAL  CAR  OAD  117.17  3.000
 X8W  CAL  CAR  CAT  121.67  3.000
 X8W  OAD  CAR  CAT  121.15  3.000
 X8W  HAD  OAD  CAR  106.43  3.000
 X8W  HAL  CAL  CAP  120.69  3.000
 X8W  HAL  CAL  CAR  119.87  3.000
 X8W  CAP  CAL  CAR  119.43  3.000
 X8W  CAM  CAP  OAC  121.73  3.000
 X8W  CAM  CAP  CAL  120.81  3.000
 X8W  OAC  CAP  CAL  117.45  3.000
 X8W  HAC  OAC  CAP  110.94  3.000
 X8W  HAM  CAM  CAS  119.96  3.000
 X8W  HAM  CAM  CAP  120.28  3.000
 X8W  CAS  CAM  CAP  119.75  3.000
 X8W  OAE  CAS  CAM  119.87  3.000
 X8W  OAE  CAS  CAT  118.46  3.000
 X8W  CAM  CAS  CAT  121.65  3.000
 X8W  HAE  OAE  CAS  110.52  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
 X8W  CONST_01  CAI  CAO  CAH  CAJ    0.00   0.0  0
 X8W  CONST_02  CAI  CAK  CAQ  CAJ    0.00   0.0  0
 X8W  CONST_03  CAK  CAQ  CAJ  CAH    0.00   0.0  0
 X8W  CONST_04  CAK  CAI  CAO  CAH    0.00   0.0  0
 X8W  CONST_05  CAQ  CAJ  CAH  CAO    0.00   0.0  0
 X8W  CONST_06  CAQ  CAK  CAI  CAO    0.00   0.0  0
 X8W  CONST_07  CAP  CAL  CAR  CAT    0.00   0.0  0
 X8W  CONST_08  CAP  CAM  CAS  CAT    0.00   0.0  0
 X8W  CONST_09  CAM  CAS  CAT  CAR    0.00   0.0  0
 X8W  CONST_10  CAM  CAP  CAL  CAR    0.00   0.0  0
 X8W  CONST_11  CAS  CAT  CAR  CAL    0.00   0.0  0
 X8W  CONST_12  CAS  CAM  CAP  CAL    0.00   0.0  0
 X8W  CONST_13  OAB  CAO  CAH  CAJ  180.00   0.0  0
 X8W  CONST_14  CAG  CAQ  CAJ  CAH  180.00   0.0  0
 X8W  CONST_15  CAK  CAI  CAO  OAB  180.00   0.0  0
 X8W  CONST_16  CAG  CAQ  CAK  CAI  180.00   0.0  0
 X8W  CONST_17  CAL  CAR  CAT  CAN  180.00   0.0  0
 X8W  CONST_18  CAM  CAS  CAT  CAN  180.00   0.0  0
 X8W  CONST_19  OAE  CAS  CAT  CAR  180.00   0.0  0
 X8W  CONST_20  OAC  CAP  CAL  CAR  180.00   0.0  0
 X8W  CONST_21  CAS  CAT  CAR  OAD  180.00   0.0  0
 X8W  CONST_22  CAP  CAL  CAR  OAD  180.00   0.0  0
 X8W  CONST_23  OAE  CAS  CAM  CAP  180.00   0.0  0
 X8W  CONST_24  CAS  CAM  CAP  OAC  180.00   0.0  0
 X8W  CONST_25  HAK  CAK  CAQ  CAJ  180.00   0.0  0
 X8W  CONST_26  HAI  CAI  CAO  CAH  180.00   0.0  0
 X8W  CONST_27  HAJ  CAJ  CAH  CAO  180.00   0.0  0
 X8W  CONST_28  HAH  CAH  CAO  CAI  180.00   0.0  0
 X8W  CONST_29  HAL  CAL  CAR  CAT  180.00   0.0  0
 X8W  CONST_30  HAM  CAM  CAS  CAT  180.00   0.0  0
 X8W  Var_01    CAF  CAG  CAQ  CAJ  178.55  30.0  2
 X8W  Var_02    CAR  CAT  CAN  CAF  162.33  30.0  2
 X8W  Var_03    CAN  CAF  CAG  CAQ  178.11   0.0  2
 X8W  Var_04    CAT  CAN  CAF  CAG  168.28  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
 X8W  plan-1  CAJ  0.020
 X8W  plan-1  CAH  0.020
 X8W  plan-1  CAO  0.020
 X8W  plan-1  OAB  0.020
 X8W  plan-1  CAI  0.020
 X8W  plan-1  CAK  0.020
 X8W  plan-1  CAQ  0.020
 X8W  plan-1  CAG  0.020
 X8W  plan-1  HAJ  0.020
 X8W  plan-1  HAH  0.020
 X8W  plan-1  HAI  0.020
 X8W  plan-1  HAK  0.020
 X8W  plan-2  CAN  0.020
 X8W  plan-2  CAT  0.020
 X8W  plan-2  CAR  0.020
 X8W  plan-2  OAD  0.020
 X8W  plan-2  CAL  0.020
 X8W  plan-2  CAP  0.020
 X8W  plan-2  OAC  0.020
 X8W  plan-2  CAM  0.020
 X8W  plan-2  CAS  0.020
 X8W  plan-2  OAE  0.020
 X8W  plan-2  HAL  0.020
 X8W  plan-2  HAM  0.020
 X8W  plan-3  CAF  0.020
 X8W  plan-3  CAN  0.020
 X8W  plan-3  OAA  0.020
 X8W  plan-3  CAT  0.020
 X8W  plan-4  CAQ  0.020
 X8W  plan-4  CAG  0.020
 X8W  plan-4  CAF  0.020
 X8W  plan-4  CAN  0.020
 X8W  plan-4  HAG  0.020
 X8W  plan-4  HAF  0.020

