# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:06:39 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1\C=C\C(=O)c2ccc(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
 A0R  A0R  (~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one  ligand  34  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0R
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
 A0R  CAT  C  CH3   0  -0.438   5.1213   2.1459  -0.3810
 A0R  OAS  O  O2    0  -0.463   3.8960   1.4607  -0.1980
 A0R  CAN  C  CR6   0   0.376   3.9067   0.1302  -0.0373
 A0R  CAL  C  CR16  0  -0.381   5.0709  -0.6359  -0.0638
 A0R  CAM  C  CR16  0  -0.240   5.0011  -2.0102   0.1049
 A0R  CAO  C  CR16  0  -0.264   3.7791  -2.6397   0.3033
 A0R  CAP  C  CR16  0  -0.303   2.6253  -1.8791   0.3283
 A0R  CAK  C  CR6   0   0.013   2.6540  -0.4919   0.1564
 A0R  CAI  C  C1    0  -0.204   1.4423   0.3133   0.1823
 A0R  CAH  C  C1    0  -0.385   0.1839  -0.1553   0.1258
 A0R  CAG  C  C     0   0.427  -0.9586   0.7620   0.1701
 A0R  OAJ  O  O     0  -0.503  -0.7700   1.9814   0.3055
 A0R  CAA  C  CR6   0  -0.191  -2.3214   0.2472   0.0491
 A0R  CAB  C  CR16  0  -0.291  -2.6227  -1.1157  -0.0968
 A0R  CAD  C  CR16  0  -0.393  -3.9115  -1.5769  -0.2084
 A0R  CAF  C  CR6   0   0.386  -4.9714  -0.6592  -0.1785
 A0R  OAR  O  OH1   0  -0.614  -6.2469  -1.0432  -0.2830
 A0R  CAE  C  CR16  0  -0.438  -4.7192   0.6971  -0.0358
 A0R  CAC  C  CR6   0   0.389  -3.4118   1.1574   0.0783
 A0R  OAQ  O  OH1   0  -0.627  -3.2264   2.4645   0.2148
 A0R  H1   H  HCH3  0   0.264   4.8716   3.2004  -0.4619
 A0R  H2   H  HCH3  0   0.234   5.7967   2.0053   0.4659
 A0R  H3   H  HCH3  0   0.234   5.6284   1.8309  -1.2958
 A0R  H4   H  HCR6  0   0.287   6.0367  -0.1752  -0.2181
 A0R  H5   H  HCR6  0   0.268   5.9142  -2.5907   0.0840
 A0R  H6   H  HCR6  0   0.261   3.7284  -3.7108   0.4421
 A0R  H7   H  HCR6  0   0.261   1.6778  -2.3725   0.5026
 A0R  H8   H  H     0   0.269   1.5726   1.3867   0.2460
 A0R  H10  H  H     0   0.275   0.0015  -1.2152   0.0279
 A0R  H12  H  HCR6  0   0.274  -1.8302  -1.8490  -0.1229
 A0R  H13  H  HCR6  0   0.279  -4.1024  -2.6371  -0.3184
 A0R  H14  H  HOH1  0   0.483  -6.3116  -2.0024  -0.3622
 A0R  H15  H  HCR6  0   0.276  -5.5379   1.4055  -0.0104
 A0R  H16  H  HOH1  0   0.479  -2.2454   2.6034   0.2852

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
 A0R  CAM  CAL  aromatic  1.386  0.020  1.386
 A0R  CAM  CAO  aromatic  1.389  0.020  1.389
 A0R  CAL  CAN  aromatic  1.394  0.020  1.394
 A0R  CAO  CAP  aromatic  1.382  0.020  1.382
 A0R  CAT  OAS  single    1.416  0.020  1.416
 A0R  CAN  OAS  single    1.340  0.020  1.340
 A0R  CAN  CAK  aromatic  1.412  0.020  1.412
 A0R  CAP  CAK  aromatic  1.398  0.020  1.398
 A0R  CAK  CAI  single    1.455  0.020  1.455
 A0R  CAI  CAH  double    1.344  0.020  1.344
 A0R  CAH  CAG  single    1.466  0.020  1.466
 A0R  CAG  OAJ  double    1.241  0.020  1.241
 A0R  CAG  CAA  single    1.462  0.020  1.462
 A0R  CAB  CAA  aromatic  1.403  0.020  1.403
 A0R  CAB  CAD  aromatic  1.373  0.020  1.373
 A0R  CAA  CAC  aromatic  1.421  0.020  1.421
 A0R  CAD  CAF  aromatic  1.402  0.020  1.402
 A0R  CAC  OAQ  single    1.327  0.020  1.327
 A0R  CAC  CAE  aromatic  1.391  0.020  1.391
 A0R  CAF  CAE  aromatic  1.387  0.020  1.387
 A0R  CAF  OAR  single    1.336  0.020  1.336
 A0R  CAT  H1   single    0.970  0.020  1.090
 A0R  CAT  H2   single    0.970  0.020  1.090
 A0R  CAT  H3   single    0.970  0.020  1.090
 A0R  CAL  H4   single    0.930  0.020  1.080
 A0R  CAM  H5   single    0.930  0.020  1.080
 A0R  CAO  H6   single    0.930  0.020  1.080
 A0R  CAP  H7   single    0.930  0.020  1.080
 A0R  CAI  H8   single    0.930  0.020  1.080
 A0R  CAH  H10  single    0.930  0.020  1.080
 A0R  CAB  H12  single    0.930  0.020  1.080
 A0R  CAD  H13  single    0.930  0.020  1.080
 A0R  OAR  H14  single    0.850  0.020  0.980
 A0R  CAE  H15  single    0.930  0.020  1.080
 A0R  OAQ  H16  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
 A0R  H3   CAT  H2   108.97  3.000
 A0R  H3   CAT  H1   108.91  3.000
 A0R  H2   CAT  H1   108.95  3.000
 A0R  H3   CAT  OAS  111.74  3.000
 A0R  H2   CAT  OAS  111.88  3.000
 A0R  H1   CAT  OAS  106.28  3.000
 A0R  CAN  OAS  CAT  119.28  3.000
 A0R  CAK  CAN  CAL  120.09  3.000
 A0R  CAK  CAN  OAS  116.54  3.000
 A0R  CAL  CAN  OAS  123.37  3.000
 A0R  H4   CAL  CAM  119.00  3.000
 A0R  H4   CAL  CAN  120.97  3.000
 A0R  CAM  CAL  CAN  120.03  3.000
 A0R  H5   CAM  CAO  120.13  3.000
 A0R  H5   CAM  CAL  119.14  3.000
 A0R  CAO  CAM  CAL  120.73  3.000
 A0R  H6   CAO  CAP  120.25  3.000
 A0R  H6   CAO  CAM  120.57  3.000
 A0R  CAP  CAO  CAM  119.18  3.000
 A0R  H7   CAP  CAK  119.34  3.000
 A0R  H7   CAP  CAO  118.87  3.000
 A0R  CAK  CAP  CAO  121.78  3.000
 A0R  CAI  CAK  CAP  121.99  3.000
 A0R  CAI  CAK  CAN  119.83  3.000
 A0R  CAP  CAK  CAN  118.18  3.000
 A0R  H8   CAI  CAH  117.43  3.000
 A0R  H8   CAI  CAK  116.69  3.000
 A0R  CAH  CAI  CAK  125.87  3.000
 A0R  H10  CAH  CAG  119.03  3.000
 A0R  H10  CAH  CAI  120.28  3.000
 A0R  CAG  CAH  CAI  120.69  3.000
 A0R  CAA  CAG  OAJ  119.78  3.000
 A0R  CAA  CAG  CAH  120.25  3.000
 A0R  OAJ  CAG  CAH  119.97  3.000
 A0R  CAC  CAA  CAB  117.36  3.000
 A0R  CAC  CAA  CAG  119.22  3.000
 A0R  CAB  CAA  CAG  123.42  3.000
 A0R  H12  CAB  CAD  117.29  3.000
 A0R  H12  CAB  CAA  120.29  3.000
 A0R  CAD  CAB  CAA  122.42  3.000
 A0R  H13  CAD  CAF  120.64  3.000
 A0R  H13  CAD  CAB  120.17  3.000
 A0R  CAF  CAD  CAB  119.19  3.000
 A0R  CAE  CAF  OAR  117.56  3.000
 A0R  OAR  CAF  CAD  122.13  3.000
 A0R  CAE  CAF  CAD  120.31  3.000
 A0R  H14  OAR  CAF  110.87  3.000
 A0R  H15  CAE  CAC  119.49  3.000
 A0R  H15  CAE  CAF  120.30  3.000
 A0R  CAC  CAE  CAF  120.20  3.000
 A0R  OAQ  CAC  CAE  117.76  3.000
 A0R  CAE  CAC  CAA  120.51  3.000
 A0R  OAQ  CAC  CAA  121.73  3.000
 A0R  H16  OAQ  CAC  106.44  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
 A0R  CONST_01  CAO  CAM  CAL  CAN     0.00   0.0  0
 A0R  CONST_02  CAO  CAP  CAK  CAN     0.00   0.0  0
 A0R  CONST_03  CAP  CAO  CAM  CAL     0.00   0.0  0
 A0R  CONST_04  CAP  CAK  CAN  CAL     0.00   0.0  0
 A0R  CONST_05  CAK  CAN  CAL  CAM     0.00   0.0  0
 A0R  CONST_06  CAK  CAP  CAO  CAM     0.00   0.0  0
 A0R  CONST_07  CAF  CAD  CAB  CAA     0.00   0.0  0
 A0R  CONST_08  CAF  CAE  CAC  CAA     0.00   0.0  0
 A0R  CONST_09  CAE  CAC  CAA  CAB     0.00   0.0  0
 A0R  CONST_10  CAE  CAF  CAD  CAB     0.00   0.0  0
 A0R  CONST_11  CAC  CAA  CAB  CAD     0.00   0.0  0
 A0R  CONST_12  CAC  CAE  CAF  CAD     0.00   0.0  0
 A0R  CONST_13  CAM  CAL  CAN  OAS   180.00   0.0  0
 A0R  CONST_14  CAP  CAK  CAN  OAS   180.00   0.0  0
 A0R  CONST_15  CAI  CAK  CAN  CAL   180.00   0.0  0
 A0R  CONST_16  CAI  CAK  CAP  CAO   180.00   0.0  0
 A0R  CONST_17  CAD  CAB  CAA  CAG   180.00   0.0  0
 A0R  CONST_18  CAE  CAC  CAA  CAG   180.00   0.0  0
 A0R  CONST_19  OAQ  CAC  CAA  CAB   180.00   0.0  0
 A0R  CONST_20  OAR  CAF  CAD  CAB   180.00   0.0  0
 A0R  CONST_21  OAQ  CAC  CAE  CAF   180.00   0.0  0
 A0R  CONST_22  CAC  CAE  CAF  OAR   180.00   0.0  0
 A0R  CONST_23  H5   CAM  CAL  CAN   180.00   0.0  0
 A0R  CONST_24  H7   CAP  CAK  CAN   180.00   0.0  0
 A0R  CONST_25  H6   CAO  CAM  CAL   180.00   0.0  0
 A0R  CONST_26  H4   CAL  CAM  CAO   180.00   0.0  0
 A0R  CONST_27  H13  CAD  CAB  CAA   180.00   0.0  0
 A0R  CONST_28  H15  CAE  CAC  CAA   180.00   0.0  0
 A0R  CONST_29  H12  CAB  CAD  CAF   180.00   0.0  0
 A0R  Var_01    CAL  CAN  OAS  CAT    -1.20  30.0  2
 A0R  Var_02    CAH  CAI  CAK  CAN   167.78  30.0  2
 A0R  Var_03    CAB  CAA  CAG  CAH     0.77  30.0  2
 A0R  Var_04    CAG  CAH  CAI  CAK   179.55   0.0  2
 A0R  Var_05    CAA  CAG  CAH  CAI   177.32  30.0  2
 A0R  Var_06    H1   CAT  OAS  CAN  -178.54  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
 A0R  plan-1  OAS  0.020
 A0R  plan-1  CAN  0.020
 A0R  plan-1  CAL  0.020
 A0R  plan-1  CAM  0.020
 A0R  plan-1  CAO  0.020
 A0R  plan-1  CAP  0.020
 A0R  plan-1  CAK  0.020
 A0R  plan-1  CAI  0.020
 A0R  plan-1  H4   0.020
 A0R  plan-1  H5   0.020
 A0R  plan-1  H6   0.020
 A0R  plan-1  H7   0.020
 A0R  plan-2  CAG  0.020
 A0R  plan-2  CAA  0.020
 A0R  plan-2  CAB  0.020
 A0R  plan-2  CAD  0.020
 A0R  plan-2  CAF  0.020
 A0R  plan-2  OAR  0.020
 A0R  plan-2  CAE  0.020
 A0R  plan-2  CAC  0.020
 A0R  plan-2  OAQ  0.020
 A0R  plan-2  H12  0.020
 A0R  plan-2  H13  0.020
 A0R  plan-2  H15  0.020
 A0R  plan-3  CAH  0.020
 A0R  plan-3  CAG  0.020
 A0R  plan-3  OAJ  0.020
 A0R  plan-3  CAA  0.020
 A0R  plan-4  CAK  0.020
 A0R  plan-4  CAI  0.020
 A0R  plan-4  CAH  0.020
 A0R  plan-4  CAG  0.020
 A0R  plan-4  H8   0.020
 A0R  plan-4  H10  0.020

