# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:04:53 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)\C=C\c1ccc(O)c(OC)c1
#
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
 ZYC  ZYC  'ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate'  ligand  30  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZYC
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
 ZYC  CAA   C  CH3   0  -0.667   6.4388   0.8232  -0.0008
 ZYC  CAB   C  CH3   0  -0.401  -4.1075  -2.3479  -0.0483
 ZYC  OAC   O  O     0  -0.459   3.1744  -1.7425  -0.0359
 ZYC  OAD   O  OH1   0  -0.609  -4.5341   1.6980  -0.0679
 ZYC  CAE   C  C1    0  -0.422   1.8151   0.2158  -0.0324
 ZYC  CAF   C  C1    0  -0.196   0.6411  -0.4281  -0.0404
 ZYC  CAG   C  CR16  0  -0.306  -0.9149   1.5346  -0.0531
 ZYC  CAH   C  CR16  0  -0.299  -2.2028   2.0395  -0.0602
 ZYC  CAI   C  CR16  0  -0.423  -1.7942  -0.7008  -0.0506
 ZYC  CAJ   C  CH2   0  -0.163   5.4307  -0.2988   0.0049
 ZYC  OAK   O  O2    0  -0.490  -4.2150  -0.9400  -0.0574
 ZYC  OAL   O  O2    0  -0.465   4.1224   0.2837   0.0008
 ZYC  CAM   C  C     0   0.598   3.0771  -0.5363  -0.0237
 ZYC  CAN   C  CR6   0   0.172  -0.6875   0.1603  -0.0484
 ZYC  CAO   C  CR6   0   0.289  -3.2942   1.1845  -0.0618
 ZYC  CAP   C  CR6   0   0.323  -3.0830  -0.2040  -0.0563
 ZYC  HAA   H  HCH3  0   0.229   6.3463   1.4433  -0.8918
 ZYC  HAAA  H  HCH3  0   0.229   6.3383   1.4593   0.8780
 ZYC  HAAB  H  HCH3  0   0.229   7.4426   0.4005   0.0076
 ZYC  HAB   H  HCH3  0   0.222  -3.5883  -2.7090   0.8429
 ZYC  HABA  H  HCH3  0   0.253  -5.1209  -2.7383  -0.0446
 ZYC  HABB  H  HCH3  0   0.220  -3.5907  -2.7202  -0.9360
 ZYC  HOAD  H  HOH1  0   0.459  -5.1843   0.9866  -0.0702
 ZYC  HAE   H  H     0   0.246   1.8833   1.2963  -0.0308
 ZYC  HAF   H  H     0   0.243   0.6693  -1.5137  -0.0402
 ZYC  HAG   H  HCR6  0   0.228  -0.0895   2.2325  -0.0504
 ZYC  HAH   H  HCR6  0   0.254  -2.3707   3.1084  -0.0630
 ZYC  HAI   H  HCR6  0   0.259  -1.6237  -1.7698  -0.0477
 ZYC  HAJ   H  HCH2  0   0.224   5.5555  -0.9384  -0.8711
 ZYC  HAJA  H  HCH2  0   0.223   5.5523  -0.9272   0.8897

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
 ZYC  CAA  HAA   single    0.970  0.020  1.090
 ZYC  CAA  HAAA  single    0.970  0.020  1.090
 ZYC  CAA  HAAB  single    0.970  0.020  1.090
 ZYC  CAB  OAK   single    1.412  0.020  1.412
 ZYC  CAB  HAB   single    0.970  0.020  1.090
 ZYC  CAB  HABA  single    0.970  0.020  1.090
 ZYC  CAB  HABB  single    0.970  0.020  1.090
 ZYC  OAD  CAO   single    1.342  0.020  1.342
 ZYC  OAD  HOAD  single    0.850  0.020  0.980
 ZYC  CAE  CAM   single    1.469  0.020  1.469
 ZYC  CAE  CAF   double    1.339  0.020  1.339
 ZYC  CAE  HAE   single    0.930  0.020  1.080
 ZYC  CAF  HAF   single    0.930  0.020  1.080
 ZYC  CAG  CAN   aromatic  1.393  0.020  1.393
 ZYC  CAG  HAG   single    0.930  0.020  1.080
 ZYC  CAH  CAG   aromatic  1.383  0.020  1.383
 ZYC  CAH  CAO   aromatic  1.386  0.020  1.386
 ZYC  CAH  HAH   single    0.930  0.020  1.080
 ZYC  CAI  HAI   single    0.930  0.020  1.080
 ZYC  CAJ  CAA   single    1.508  0.020  1.508
 ZYC  CAJ  OAL   single    1.432  0.020  1.432
 ZYC  CAJ  HAJ   single    0.970  0.020  1.090
 ZYC  CAJ  HAJA  single    0.970  0.020  1.090
 ZYC  OAL  CAM   single    1.329  0.020  1.329
 ZYC  CAM  OAC   double    1.210  0.020  1.210
 ZYC  CAN  CAF   single    1.453  0.020  1.453
 ZYC  CAN  CAI   aromatic  1.402  0.020  1.402
 ZYC  CAO  CAP   aromatic  1.405  0.020  1.405
 ZYC  CAP  CAI   aromatic  1.381  0.020  1.381
 ZYC  CAP  OAK   single    1.350  0.020  1.350

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
 ZYC  HAAB  CAA  HAAA  107.78  3.000
 ZYC  HAAB  CAA  HAA   107.79  3.000
 ZYC  HAAA  CAA  HAA   108.63  3.000
 ZYC  HAAB  CAA  CAJ   109.11  3.000
 ZYC  HAAA  CAA  CAJ   111.69  3.000
 ZYC  HAA   CAA  CAJ   111.70  3.000
 ZYC  HABB  CAB  HABA  108.76  3.000
 ZYC  HABB  CAB  HAB   108.98  3.000
 ZYC  HABA  CAB  HAB   108.77  3.000
 ZYC  HABB  CAB  OAK   111.75  3.000
 ZYC  HABA  CAB  OAK   106.71  3.000
 ZYC  HAB   CAB  OAK   111.78  3.000
 ZYC  HOAD  OAD  CAO   109.94  3.000
 ZYC  HAE   CAE  CAM   117.18  3.000
 ZYC  HAE   CAE  CAF   122.35  3.000
 ZYC  CAM   CAE  CAF   120.47  3.000
 ZYC  HAF   CAF  CAN   115.37  3.000
 ZYC  CAN   CAF  CAE   127.37  3.000
 ZYC  HAF   CAF  CAE   117.26  3.000
 ZYC  HAG   CAG  CAN   120.82  3.000
 ZYC  HAG   CAG  CAH   118.38  3.000
 ZYC  CAN   CAG  CAH   120.80  3.000
 ZYC  HAH   CAH  CAO   119.15  3.000
 ZYC  HAH   CAH  CAG   120.33  3.000
 ZYC  CAO   CAH  CAG   120.52  3.000
 ZYC  HAI   CAI  CAP   120.14  3.000
 ZYC  CAP   CAI  CAN   121.04  3.000
 ZYC  HAI   CAI  CAN   118.82  3.000
 ZYC  HAJA  CAJ  HAJ   107.47  3.000
 ZYC  HAJA  CAJ  OAL   109.76  3.000
 ZYC  HAJ   CAJ  OAL   109.91  3.000
 ZYC  HAJA  CAJ  CAA   110.90  3.000
 ZYC  HAJ   CAJ  CAA   110.87  3.000
 ZYC  OAL   CAJ  CAA   107.94  3.000
 ZYC  CAP   OAK  CAB   118.66  3.000
 ZYC  CAM   OAL  CAJ   117.89  3.000
 ZYC  OAL   CAM  CAE   111.10  3.000
 ZYC  OAL   CAM  OAC   123.51  3.000
 ZYC  CAE   CAM  OAC   125.39  3.000
 ZYC  CAI   CAN  CAG   118.48  3.000
 ZYC  CAI   CAN  CAF   118.23  3.000
 ZYC  CAG   CAN  CAF   123.28  3.000
 ZYC  CAP   CAO  CAH   119.43  3.000
 ZYC  CAP   CAO  OAD   121.14  3.000
 ZYC  CAH   CAO  OAD   119.43  3.000
 ZYC  CAO   CAP  OAK   114.38  3.000
 ZYC  OAK   CAP  CAI   125.89  3.000
 ZYC  CAO   CAP  CAI   119.73  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
 ZYC  CONST_01  CAP  CAI  CAN  CAG     0.00   0.0  0
 ZYC  CONST_02  CAP  CAO  CAH  CAG     0.00   0.0  0
 ZYC  CONST_03  CAI  CAN  CAG  CAH     0.00   0.0  0
 ZYC  CONST_04  CAI  CAP  CAO  CAH     0.00   0.0  0
 ZYC  CONST_05  CAO  CAH  CAG  CAN     0.00   0.0  0
 ZYC  CONST_06  CAO  CAP  CAI  CAN     0.00   0.0  0
 ZYC  CONST_07  CAG  CAH  CAO  OAD   180.00   0.0  0
 ZYC  CONST_08  CAI  CAP  CAO  OAD   180.00   0.0  0
 ZYC  CONST_09  CAH  CAG  CAN  CAF   180.00   0.0  0
 ZYC  CONST_10  CAP  CAI  CAN  CAF   180.00   0.0  0
 ZYC  CONST_11  OAK  CAP  CAO  CAH   180.00   0.0  0
 ZYC  CONST_12  CAN  CAI  CAP  OAK   180.00   0.0  0
 ZYC  CONST_13  HAI  CAI  CAN  CAG   180.00   0.0  0
 ZYC  CONST_14  HAG  CAG  CAN  CAI   180.00   0.0  0
 ZYC  CONST_15  HAH  CAH  CAG  CAN   180.00   0.0  0
 ZYC  Var_01    CAO  CAP  OAK  CAB  -179.82  30.0  2
 ZYC  Var_02    CAG  CAN  CAF  CAE     0.22  30.0  2
 ZYC  Var_03    CAN  CAF  CAE  CAM   179.94   0.0  2
 ZYC  Var_04    HAB  CAB  OAK  CAP    60.85  30.0  3
 ZYC  Var_05    CAF  CAE  CAM  OAC     0.75  30.0  1
 ZYC  Var_06    HAA  CAA  CAJ  OAL   -61.24  30.0  3
 ZYC  Var_07    HAJ  CAJ  OAL  CAM    57.58  30.0  1

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
 ZYC  plan-1  OAD  0.020
 ZYC  plan-1  CAF  0.020
 ZYC  plan-1  CAG  0.020
 ZYC  plan-1  CAH  0.020
 ZYC  plan-1  CAI  0.020
 ZYC  plan-1  OAK  0.020
 ZYC  plan-1  CAN  0.020
 ZYC  plan-1  CAO  0.020
 ZYC  plan-1  CAP  0.020
 ZYC  plan-1  HAG  0.020
 ZYC  plan-1  HAH  0.020
 ZYC  plan-1  HAI  0.020
 ZYC  plan-2  CAE  0.020
 ZYC  plan-2  CAF  0.020
 ZYC  plan-2  CAM  0.020
 ZYC  plan-2  CAN  0.020
 ZYC  plan-2  HAE  0.020
 ZYC  plan-2  HAF  0.020
 ZYC  plan-3  OAC  0.020
 ZYC  plan-3  CAE  0.020
 ZYC  plan-3  OAL  0.020
 ZYC  plan-3  CAM  0.020

