# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:50:26 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)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
 PWH  PWH  '3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate'  ligand  34  18  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PWH
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
 PWH  CAA  C  CH3   0  -0.722  -6.0866   0.4236   1.4505
 PWH  CAN  C  C     0   0.106  -5.8700  -0.4399   0.2442
 PWH  CAB  C  CH3   0  -0.705  -6.8635  -1.5548   0.1034
 PWH  CAH  C  C1    0  -0.315  -4.8992  -0.2766  -0.6584
 PWH  CAL  C  CH2   0  -0.236  -3.8647   0.7949  -0.6657
 PWH  OAM  O  O2    0  -0.469  -2.5860   0.1579  -0.4868
 PWH  CAO  C  C     0   0.600  -1.5043   0.9300  -0.4889
 PWH  OAC  O  O     0  -0.466  -1.5433   2.1329  -0.6263
 PWH  CAF  C  C1    0  -0.440  -0.2864   0.1307  -0.3029
 PWH  CAG  C  C1    0  -0.214   0.9155   0.7198  -0.2457
 PWH  CAP  C  CR6   0   0.139   2.2013   0.0645  -0.0675
 PWH  CAK  C  CR16  0  -0.430   3.3515   0.8618  -0.0268
 PWH  CAR  C  CR6   0   0.279   4.6055   0.3052   0.1375
 PWH  OAE  O  OH1   0  -0.642   5.7529   1.0170   0.1858
 PWH  CAQ  C  CR6   0   0.294   4.7373  -1.0847   0.2675
 PWH  OAD  O  OH1   0  -0.622   5.9359  -1.6694   0.4287
 PWH  CAJ  C  CR16  0  -0.321   3.5988  -1.8805   0.2284
 PWH  CAI  C  CR16  0  -0.325   2.3464  -1.3173   0.0635
 PWH  H1   H  HCH3  0   0.243  -6.0906  -0.1899   2.3544
 PWH  H2   H  HCH3  0   0.244  -5.3401   1.2041   1.5811
 PWH  H3   H  HCH3  0   0.244  -7.0664   0.9045   1.4003
 PWH  H4   H  HCH3  0   0.238  -7.8816  -1.1610   0.0546
 PWH  H5   H  HCH3  0   0.241  -6.6899  -2.1577  -0.7872
 PWH  H6   H  HCH3  0   0.239  -6.8274  -2.2130   0.9745
 PWH  H7   H  H     0   0.241  -4.8501  -0.9735  -1.4904
 PWH  H8   H  HCH2  0   0.244  -3.8695   1.3250  -1.6218
 PWH  H9   H  HCH2  0   0.244  -4.0223   1.5328   0.1205
 PWH  H10  H  H     0   0.274  -0.4058  -0.9421  -0.2138
 PWH  H12  H  H     0   0.266   0.9565   1.8012  -0.3382
 PWH  H14  H  HCR6  0   0.279   3.2575   1.9384  -0.1241
 PWH  H15  H  HOH1  0   0.484   5.5807   1.9598   0.0848
 PWH  H16  H  HOH1  0   0.477   6.6412  -1.0110   0.4315
 PWH  H17  H  HCR6  0   0.273   3.7054  -2.9534   0.3271
 PWH  H18  H  HCR6  0   0.258   1.4842  -1.9695   0.0373

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
 PWH  OAD  CAQ  single    1.343  0.020  1.343
 PWH  CAQ  CAJ  aromatic  1.390  0.020  1.390
 PWH  CAQ  CAR  aromatic  1.402  0.020  1.402
 PWH  OAE  CAR  single    1.351  0.020  1.351
 PWH  CAJ  CAI  aromatic  1.383  0.020  1.383
 PWH  CAR  CAK  aromatic  1.382  0.020  1.382
 PWH  CAI  CAP  aromatic  1.395  0.020  1.395
 PWH  CAK  CAP  aromatic  1.400  0.020  1.400
 PWH  CAP  CAG  single    1.454  0.020  1.454
 PWH  CAG  CAF  double    1.340  0.020  1.340
 PWH  CAF  CAO  single    1.469  0.020  1.469
 PWH  CAO  OAM  single    1.329  0.020  1.329
 PWH  CAO  OAC  double    1.211  0.020  1.211
 PWH  OAM  CAL  single    1.440  0.020  1.440
 PWH  CAL  CAH  single    1.489  0.020  1.489
 PWH  CAH  CAN  double    1.336  0.020  1.336
 PWH  CAN  CAB  single    1.500  0.020  1.500
 PWH  CAN  CAA  single    1.499  0.020  1.499
 PWH  CAA  H1   single    0.970  0.020  1.090
 PWH  CAA  H2   single    0.970  0.020  1.090
 PWH  CAA  H3   single    0.970  0.020  1.090
 PWH  CAB  H4   single    0.970  0.020  1.090
 PWH  CAB  H5   single    0.970  0.020  1.090
 PWH  CAB  H6   single    0.970  0.020  1.090
 PWH  CAH  H7   single    0.930  0.020  1.080
 PWH  CAL  H8   single    0.970  0.020  1.090
 PWH  CAL  H9   single    0.970  0.020  1.090
 PWH  CAF  H10  single    0.930  0.020  1.080
 PWH  CAG  H12  single    0.930  0.020  1.080
 PWH  CAK  H14  single    0.930  0.020  1.080
 PWH  OAE  H15  single    0.850  0.020  0.980
 PWH  OAD  H16  single    0.850  0.020  0.980
 PWH  CAJ  H17  single    0.930  0.020  1.080
 PWH  CAI  H18  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
 PWH  H3   CAA  H2   107.77  3.000
 PWH  H3   CAA  H1   106.37  3.000
 PWH  H2   CAA  H1   107.82  3.000
 PWH  H3   CAA  CAN  110.25  3.000
 PWH  H2   CAA  CAN  114.25  3.000
 PWH  H1   CAA  CAN  110.05  3.000
 PWH  CAH  CAN  CAB  120.59  3.000
 PWH  CAB  CAN  CAA  114.08  3.000
 PWH  CAH  CAN  CAA  125.34  3.000
 PWH  H6   CAB  H5   108.25  3.000
 PWH  H6   CAB  H4   106.47  3.000
 PWH  H5   CAB  H4   108.15  3.000
 PWH  H6   CAB  CAN  110.55  3.000
 PWH  H5   CAB  CAN  112.49  3.000
 PWH  H4   CAB  CAN  110.70  3.000
 PWH  H7   CAH  CAL  115.24  3.000
 PWH  H7   CAH  CAN  118.16  3.000
 PWH  CAL  CAH  CAN  126.59  3.000
 PWH  H9   CAL  H8   107.58  3.000
 PWH  H9   CAL  OAM  109.78  3.000
 PWH  H8   CAL  OAM  109.09  3.000
 PWH  H9   CAL  CAH  112.53  3.000
 PWH  H8   CAL  CAH  110.49  3.000
 PWH  OAM  CAL  CAH  107.34  3.000
 PWH  CAO  OAM  CAL  117.75  3.000
 PWH  CAF  CAO  OAC  125.56  3.000
 PWH  OAC  CAO  OAM  123.43  3.000
 PWH  CAF  CAO  OAM  111.01  3.000
 PWH  H10  CAF  CAG  122.06  3.000
 PWH  H10  CAF  CAO  117.27  3.000
 PWH  CAG  CAF  CAO  120.67  3.000
 PWH  H12  CAG  CAP  115.20  3.000
 PWH  H12  CAG  CAF  117.91  3.000
 PWH  CAP  CAG  CAF  126.89  3.000
 PWH  CAI  CAP  CAK  118.40  3.000
 PWH  CAK  CAP  CAG  118.25  3.000
 PWH  CAI  CAP  CAG  123.35  3.000
 PWH  H14  CAK  CAR  119.27  3.000
 PWH  H14  CAK  CAP  119.42  3.000
 PWH  CAR  CAK  CAP  121.31  3.000
 PWH  CAQ  CAR  OAE  116.05  3.000
 PWH  OAE  CAR  CAK  124.25  3.000
 PWH  CAQ  CAR  CAK  119.71  3.000
 PWH  H15  OAE  CAR  111.09  3.000
 PWH  CAJ  CAQ  OAD  119.02  3.000
 PWH  CAJ  CAQ  CAR  119.21  3.000
 PWH  OAD  CAQ  CAR  121.77  3.000
 PWH  H16  OAD  CAQ  110.83  3.000
 PWH  H17  CAJ  CAI  120.24  3.000
 PWH  H17  CAJ  CAQ  118.97  3.000
 PWH  CAI  CAJ  CAQ  120.80  3.000
 PWH  H18  CAI  CAJ  118.63  3.000
 PWH  H18  CAI  CAP  120.79  3.000
 PWH  CAJ  CAI  CAP  120.57  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
 PWH  CONST_01  CAQ  CAJ  CAI  CAP     0.00   0.0  0
 PWH  CONST_02  CAQ  CAR  CAK  CAP     0.00   0.0  0
 PWH  CONST_03  CAJ  CAQ  CAR  CAK     0.00   0.0  0
 PWH  CONST_04  CAJ  CAI  CAP  CAK     0.00   0.0  0
 PWH  CONST_05  CAI  CAJ  CAQ  CAR     0.00   0.0  0
 PWH  CONST_06  CAI  CAP  CAK  CAR     0.00   0.0  0
 PWH  CONST_07  CAJ  CAI  CAP  CAG   180.00   0.0  0
 PWH  CONST_08  CAR  CAK  CAP  CAG   180.00   0.0  0
 PWH  CONST_09  OAE  CAR  CAK  CAP   180.00   0.0  0
 PWH  CONST_10  OAD  CAQ  CAR  CAK   180.00   0.0  0
 PWH  CONST_11  CAJ  CAQ  CAR  OAE   180.00   0.0  0
 PWH  CONST_12  CAI  CAJ  CAQ  OAD   180.00   0.0  0
 PWH  CONST_13  H17  CAJ  CAI  CAP   180.00   0.0  0
 PWH  CONST_14  H18  CAI  CAP  CAK   180.00   0.0  0
 PWH  CONST_15  H14  CAK  CAR  CAQ   180.00   0.0  0
 PWH  Var_01    CAI  CAP  CAG  CAF     0.39  30.0  2
 PWH  Var_02    CAP  CAG  CAF  CAO  -179.96   0.0  2
 PWH  Var_03    CAL  CAH  CAN  CAA    -1.22   0.0  2
 PWH  Var_04    OAM  CAL  CAH  CAN   115.50  30.0  1
 PWH  Var_05    CAF  CAO  OAM  CAL  -179.72  30.0  1
 PWH  Var_06    CAG  CAF  CAO  OAM  -178.56  30.0  1
 PWH  Var_07    H4   CAB  CAN  CAA    58.16  30.0  3
 PWH  Var_08    H1   CAA  CAN  CAB    55.81  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
 PWH  plan-1  CAG  0.020
 PWH  plan-1  CAP  0.020
 PWH  plan-1  CAK  0.020
 PWH  plan-1  CAR  0.020
 PWH  plan-1  OAE  0.020
 PWH  plan-1  CAQ  0.020
 PWH  plan-1  OAD  0.020
 PWH  plan-1  CAJ  0.020
 PWH  plan-1  CAI  0.020
 PWH  plan-1  H14  0.020
 PWH  plan-1  H17  0.020
 PWH  plan-1  H18  0.020
 PWH  plan-2  CAO  0.020
 PWH  plan-2  CAF  0.020
 PWH  plan-2  CAG  0.020
 PWH  plan-2  CAP  0.020
 PWH  plan-2  H10  0.020
 PWH  plan-2  H12  0.020
 PWH  plan-3  OAM  0.020
 PWH  plan-3  CAO  0.020
 PWH  plan-3  OAC  0.020
 PWH  plan-3  CAF  0.020
 PWH  plan-4  CAA  0.020
 PWH  plan-4  CAN  0.020
 PWH  plan-4  CAB  0.020
 PWH  plan-4  CAH  0.020
 PWH  plan-4  CAL  0.020
 PWH  plan-4  H7   0.020

