# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:50:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
#
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
 1WZ  1WZ  '3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid'  ligand  44  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WZ
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
 1WZ  CAA  C  CH3   0  -0.711  -5.7340   2.2318   0.4725
 1WZ  CAP  C  CR6   0   0.024  -4.8132   1.0694   0.2467
 1WZ  CAJ  C  CR16  0  -0.375  -3.4354   1.2302   0.2419
 1WZ  CAT  C  CR6   0   0.267  -5.3284  -0.2107   0.0289
 1WZ  OAG  O  OH1   0  -0.616  -6.6718  -0.3340   0.0329
 1WZ  CAQ  C  CR6   0   0.035  -4.4822  -1.3067  -0.1867
 1WZ  CAB  C  CH3   0  -0.775  -5.0570  -2.6725  -0.4320
 1WZ  CAK  C  CR16  0  -0.408  -3.1124  -1.0990  -0.1797
 1WZ  CAR  C  CR6   0   0.183  -2.5572   0.1647   0.0337
 1WZ  CAH  C  C1    0  -0.305  -1.1207   0.4228   0.0351
 1WZ  CAI  C  C1    0  -0.324  -0.1444  -0.4915  -0.0468
 1WZ  CAS  C  CR6   0   0.234   1.2933  -0.2186  -0.0723
 1WZ  CAM  C  CR16  0  -0.438   2.1637  -1.3026   0.0110
 1WZ  CAL  C  CR16  0  -0.426   1.8164   1.0720  -0.1863
 1WZ  CAU  C  CR6   0  -0.028   3.1936   1.2443  -0.2093
 1WZ  CAO  C  C     0   0.539   3.8054   2.5950  -0.3237
 1WZ  OAF  O  OH1   0  -0.595   2.9095   3.5714  -0.3740
 1WZ  OAE  O  O     0  -0.440   4.9961   2.7959  -0.3643
 1WZ  CAN  C  CR16  0  -0.407   4.0606   0.1597  -0.1257
 1WZ  CAV  C  CR6   0   0.451   3.5613  -1.1472  -0.0184
 1WZ  NAW  N  NT    0  -0.512   4.3967  -2.2269   0.0505
 1WZ  CAD  C  CH3   0  -0.540   5.8236  -2.0215   0.1232
 1WZ  CAC  C  CH3   0  -0.540   3.8566  -3.5291   0.3638
 1WZ  H1   H  HCH3  0   0.243  -6.4174   2.3756  -0.3663
 1WZ  H2   H  HCH3  0   0.244  -6.3496   2.0947   1.3633
 1WZ  H3   H  HCH3  0   0.242  -5.1677   3.1532   0.6004
 1WZ  H4   H  HCR6  0   0.243  -3.0303   2.2226   0.4091
 1WZ  H5   H  HOH1  0   0.482  -6.9402  -1.2413  -0.1488
 1WZ  H6   H  HCH3  0   0.252  -5.6865  -2.6997  -1.3254
 1WZ  H7   H  HCH3  0   0.267  -4.2647  -3.4037  -0.5802
 1WZ  H8   H  HCH3  0   0.255  -5.6620  -3.0237   0.4079
 1WZ  H9   H  HCR6  0   0.247  -2.4684  -1.9534  -0.3531
 1WZ  H10  H  H     0   0.247  -0.8539   1.4726   0.1155
 1WZ  H11  H  H     0   0.246  -0.4068  -1.5439  -0.0974
 1WZ  H12  H  HCR6  0   0.269   1.7324  -2.2909   0.1017
 1WZ  H13  H  HCR6  0   0.254   1.1541   1.9222  -0.2630
 1WZ  H14  H  HOH1  0   0.487   3.3596   4.4265  -0.4411
 1WZ  H15  H  HCR6  0   0.275   5.1247   0.3425  -0.1428
 1WZ  H16  H  HCH3  0   0.229   6.1322  -1.4896   1.0301
 1WZ  H17  H  HCH3  0   0.257   6.3270  -2.9843   0.1140
 1WZ  H18  H  HCH3  0   0.239   6.1910  -1.4575  -0.7368
 1WZ  H19  H  HCH3  0   0.238   3.1638  -3.8785  -0.4056
 1WZ  H20  H  HCH3  0   0.258   4.6671  -4.2501   0.4184
 1WZ  H21  H  HCH3  0   0.231   3.3295  -3.5451   1.3234

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
 1WZ  OAG  CAT  single    1.349  0.020  1.349
 1WZ  CAB  CAQ  single    1.502  0.020  1.502
 1WZ  CAT  CAQ  aromatic  1.401  0.020  1.401
 1WZ  CAT  CAP  aromatic  1.397  0.020  1.397
 1WZ  CAA  CAP  single    1.500  0.020  1.500
 1WZ  CAQ  CAK  aromatic  1.385  0.020  1.385
 1WZ  CAP  CAJ  aromatic  1.387  0.020  1.387
 1WZ  CAK  CAR  aromatic  1.397  0.020  1.397
 1WZ  CAJ  CAR  aromatic  1.396  0.020  1.396
 1WZ  CAR  CAH  single    1.460  0.020  1.460
 1WZ  CAH  CAI  double    1.340  0.020  1.340
 1WZ  CAI  CAS  single    1.464  0.020  1.464
 1WZ  CAS  CAL  aromatic  1.397  0.020  1.397
 1WZ  CAS  CAM  aromatic  1.393  0.020  1.393
 1WZ  CAL  CAU  aromatic  1.388  0.020  1.388
 1WZ  CAM  CAV  aromatic  1.407  0.020  1.407
 1WZ  OAE  CAO  double    1.208  0.020  1.208
 1WZ  CAU  CAO  single    1.487  0.020  1.487
 1WZ  CAU  CAN  aromatic  1.391  0.020  1.391
 1WZ  CAV  CAN  aromatic  1.403  0.020  1.403
 1WZ  CAV  NAW  single    1.367  0.020  1.367
 1WZ  CAD  NAW  single    1.444  0.020  1.444
 1WZ  CAO  OAF  single    1.326  0.020  1.326
 1WZ  NAW  CAC  single    1.444  0.020  1.444
 1WZ  CAA  H1   single    0.970  0.020  1.090
 1WZ  CAA  H2   single    0.970  0.020  1.090
 1WZ  CAA  H3   single    0.970  0.020  1.090
 1WZ  CAJ  H4   single    0.930  0.020  1.080
 1WZ  OAG  H5   single    0.850  0.020  0.980
 1WZ  CAB  H6   single    0.970  0.020  1.090
 1WZ  CAB  H7   single    0.970  0.020  1.090
 1WZ  CAB  H8   single    0.970  0.020  1.090
 1WZ  CAK  H9   single    0.930  0.020  1.080
 1WZ  CAH  H10  single    0.930  0.020  1.080
 1WZ  CAI  H11  single    0.930  0.020  1.080
 1WZ  CAM  H12  single    0.930  0.020  1.080
 1WZ  CAL  H13  single    0.930  0.020  1.080
 1WZ  OAF  H14  single    0.850  0.020  0.980
 1WZ  CAN  H15  single    0.930  0.020  1.080
 1WZ  CAD  H16  single    0.970  0.020  1.090
 1WZ  CAD  H17  single    0.970  0.020  1.090
 1WZ  CAD  H18  single    0.970  0.020  1.090
 1WZ  CAC  H19  single    0.970  0.020  1.090
 1WZ  CAC  H20  single    0.970  0.020  1.090
 1WZ  CAC  H21  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
 1WZ  H3   CAA  H2   107.68  3.000
 1WZ  H3   CAA  H1   107.72  3.000
 1WZ  H2   CAA  H1   106.90  3.000
 1WZ  H3   CAA  CAP  110.74  3.000
 1WZ  H2   CAA  CAP  111.82  3.000
 1WZ  H1   CAA  CAP  111.76  3.000
 1WZ  CAT  CAP  CAJ  118.16  3.000
 1WZ  CAJ  CAP  CAA  121.36  3.000
 1WZ  CAT  CAP  CAA  120.48  3.000
 1WZ  H4   CAJ  CAR  119.09  3.000
 1WZ  H4   CAJ  CAP  118.45  3.000
 1WZ  CAR  CAJ  CAP  122.46  3.000
 1WZ  CAQ  CAT  OAG  122.02  3.000
 1WZ  CAQ  CAT  CAP  121.20  3.000
 1WZ  OAG  CAT  CAP  116.78  3.000
 1WZ  H5   OAG  CAT  111.28  3.000
 1WZ  CAK  CAQ  CAB  121.03  3.000
 1WZ  CAK  CAQ  CAT  118.62  3.000
 1WZ  CAB  CAQ  CAT  120.35  3.000
 1WZ  H8   CAB  H7   106.96  3.000
 1WZ  H8   CAB  H6   107.53  3.000
 1WZ  H7   CAB  H6   106.93  3.000
 1WZ  H8   CAB  CAQ  112.24  3.000
 1WZ  H7   CAB  CAQ  110.77  3.000
 1WZ  H6   CAB  CAQ  112.11  3.000
 1WZ  H9   CAK  CAR  120.10  3.000
 1WZ  H9   CAK  CAQ  117.93  3.000
 1WZ  CAR  CAK  CAQ  121.97  3.000
 1WZ  CAH  CAR  CAK  123.46  3.000
 1WZ  CAH  CAR  CAJ  118.94  3.000
 1WZ  CAK  CAR  CAJ  117.59  3.000
 1WZ  H10  CAH  CAI  119.02  3.000
 1WZ  H10  CAH  CAR  114.37  3.000
 1WZ  CAI  CAH  CAR  126.61  3.000
 1WZ  H11  CAI  CAS  114.67  3.000
 1WZ  H11  CAI  CAH  119.21  3.000
 1WZ  CAS  CAI  CAH  126.12  3.000
 1WZ  CAL  CAS  CAM  119.33  3.000
 1WZ  CAM  CAS  CAI  117.88  3.000
 1WZ  CAL  CAS  CAI  122.78  3.000
 1WZ  H12  CAM  CAV  119.91  3.000
 1WZ  H12  CAM  CAS  117.83  3.000
 1WZ  CAV  CAM  CAS  122.26  3.000
 1WZ  H13  CAL  CAU  120.62  3.000
 1WZ  H13  CAL  CAS  120.21  3.000
 1WZ  CAU  CAL  CAS  119.17  3.000
 1WZ  CAN  CAU  CAO  117.16  3.000
 1WZ  CAN  CAU  CAL  121.37  3.000
 1WZ  CAO  CAU  CAL  121.47  3.000
 1WZ  OAE  CAO  OAF  122.83  3.000
 1WZ  OAF  CAO  CAU  113.18  3.000
 1WZ  OAE  CAO  CAU  123.99  3.000
 1WZ  H14  OAF  CAO  109.79  3.000
 1WZ  H15  CAN  CAV  120.63  3.000
 1WZ  H15  CAN  CAU  118.76  3.000
 1WZ  CAV  CAN  CAU  120.60  3.000
 1WZ  NAW  CAV  CAN  121.47  3.000
 1WZ  NAW  CAV  CAM  121.26  3.000
 1WZ  CAN  CAV  CAM  117.26  3.000
 1WZ  CAC  NAW  CAD  119.15  3.000
 1WZ  CAC  NAW  CAV  119.65  3.000
 1WZ  CAD  NAW  CAV  119.62  3.000
 1WZ  H18  CAD  H17  107.16  3.000
 1WZ  H18  CAD  H16  107.84  3.000
 1WZ  H17  CAD  H16  107.86  3.000
 1WZ  H18  CAD  NAW  111.49  3.000
 1WZ  H17  CAD  NAW  109.36  3.000
 1WZ  H16  CAD  NAW  112.90  3.000
 1WZ  H21  CAC  H20  107.78  3.000
 1WZ  H21  CAC  H19  107.89  3.000
 1WZ  H20  CAC  H19  107.23  3.000
 1WZ  H21  CAC  NAW  112.54  3.000
 1WZ  H20  CAC  NAW  109.29  3.000
 1WZ  H19  CAC  NAW  111.88  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
 1WZ  CONST_01  CAK  CAQ  CAT  CAP     0.00   0.0  0
 1WZ  CONST_02  CAK  CAR  CAJ  CAP     0.00   0.0  0
 1WZ  CONST_03  CAQ  CAT  CAP  CAJ     0.00   0.0  0
 1WZ  CONST_04  CAQ  CAK  CAR  CAJ     0.00   0.0  0
 1WZ  CONST_05  CAR  CAK  CAQ  CAT     0.00   0.0  0
 1WZ  CONST_06  CAR  CAJ  CAP  CAT     0.00   0.0  0
 1WZ  CONST_07  CAN  CAU  CAL  CAS     0.00   0.0  0
 1WZ  CONST_08  CAN  CAV  CAM  CAS     0.00   0.0  0
 1WZ  CONST_09  CAU  CAL  CAS  CAM     0.00   0.0  0
 1WZ  CONST_10  CAU  CAN  CAV  CAM     0.00   0.0  0
 1WZ  CONST_11  CAV  CAM  CAS  CAL     0.00   0.0  0
 1WZ  CONST_12  CAV  CAN  CAU  CAL     0.00   0.0  0
 1WZ  CONST_13  CAQ  CAT  CAP  CAA   180.00   0.0  0
 1WZ  CONST_14  CAR  CAJ  CAP  CAA   180.00   0.0  0
 1WZ  CONST_15  CAB  CAQ  CAT  CAP   180.00   0.0  0
 1WZ  CONST_16  CAH  CAR  CAJ  CAP   180.00   0.0  0
 1WZ  CONST_17  OAG  CAT  CAP  CAJ   180.00   0.0  0
 1WZ  CONST_18  CAK  CAQ  CAT  OAG   180.00   0.0  0
 1WZ  CONST_19  CAH  CAR  CAK  CAQ   180.00   0.0  0
 1WZ  CONST_20  CAR  CAK  CAQ  CAB   180.00   0.0  0
 1WZ  CONST_21  CAU  CAL  CAS  CAI   180.00   0.0  0
 1WZ  CONST_22  CAV  CAM  CAS  CAI   180.00   0.0  0
 1WZ  CONST_23  CAO  CAU  CAL  CAS   180.00   0.0  0
 1WZ  CONST_24  NAW  CAV  CAM  CAS   180.00   0.0  0
 1WZ  CONST_25  NAW  CAV  CAN  CAU   180.00   0.0  0
 1WZ  CONST_26  CAV  CAN  CAU  CAO   180.00   0.0  0
 1WZ  CONST_27  H9   CAK  CAR  CAJ   180.00   0.0  0
 1WZ  CONST_28  H4   CAJ  CAP  CAT   180.00   0.0  0
 1WZ  CONST_29  H13  CAL  CAS  CAM   180.00   0.0  0
 1WZ  CONST_30  H15  CAN  CAV  CAM   180.00   0.0  0
 1WZ  CONST_31  H12  CAM  CAS  CAL   180.00   0.0  0
 1WZ  CONST_32  CAD  NAW  CAV  CAM   180.00   0.0  0
 1WZ  CONST_33  CAC  NAW  CAV  CAM     0.00   0.0  0
 1WZ  CONST_34  CAD  NAW  CAV  CAN     0.00   0.0  0
 1WZ  CONST_35  CAC  NAW  CAV  CAN   180.00   0.0  0
 1WZ  CONST_36  H14  OAF  CAO  CAU   180.00   0.0  0
 1WZ  Var_01    CAS  CAI  CAH  CAR   178.65   0.0  2
 1WZ  Var_02    CAI  CAH  CAR  CAJ   174.57  30.0  2
 1WZ  Var_03    CAL  CAS  CAI  CAH    -8.53  30.0  2
 1WZ  Var_04    OAE  CAO  CAU  CAL  -179.06  30.0  2
 1WZ  Var_05    H1   CAA  CAP  CAJ   121.22  30.0  2
 1WZ  Var_06    H6   CAB  CAQ  CAT    60.59  30.0  2
 1WZ  Var_07    H16  CAD  NAW  CAV    63.12  30.0  3
 1WZ  Var_08    H19  CAC  NAW  CAV    63.90  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
 1WZ  plan-1  CAA  0.020
 1WZ  plan-1  CAP  0.020
 1WZ  plan-1  CAJ  0.020
 1WZ  plan-1  CAT  0.020
 1WZ  plan-1  OAG  0.020
 1WZ  plan-1  CAQ  0.020
 1WZ  plan-1  CAB  0.020
 1WZ  plan-1  CAK  0.020
 1WZ  plan-1  CAR  0.020
 1WZ  plan-1  CAH  0.020
 1WZ  plan-1  H4   0.020
 1WZ  plan-1  H9   0.020
 1WZ  plan-2  CAI  0.020
 1WZ  plan-2  CAS  0.020
 1WZ  plan-2  CAM  0.020
 1WZ  plan-2  CAL  0.020
 1WZ  plan-2  CAU  0.020
 1WZ  plan-2  CAO  0.020
 1WZ  plan-2  CAN  0.020
 1WZ  plan-2  CAV  0.020
 1WZ  plan-2  NAW  0.020
 1WZ  plan-2  H12  0.020
 1WZ  plan-2  H13  0.020
 1WZ  plan-2  H15  0.020
 1WZ  plan-3  CAV  0.020
 1WZ  plan-3  NAW  0.020
 1WZ  plan-3  CAD  0.020
 1WZ  plan-3  CAC  0.020
 1WZ  plan-4  CAU  0.020
 1WZ  plan-4  CAO  0.020
 1WZ  plan-4  OAF  0.020
 1WZ  plan-4  OAE  0.020
 1WZ  plan-4  H14  0.020
 1WZ  plan-5  CAR  0.020
 1WZ  plan-5  CAH  0.020
 1WZ  plan-5  CAI  0.020
 1WZ  plan-5  CAS  0.020
 1WZ  plan-5  H10  0.020
 1WZ  plan-5  H11  0.020

