# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:39:28 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C(Oc1cccc(C(O)=O)c1O)/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
 0GA  0GA  '3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid'  ligand  25  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0GA
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
 0GA  OAD  O  O      0  -0.587   1.9974   1.0916   1.7370
 0GA  CAL  C  C      0   0.373   2.8610   0.7096   0.9294
 0GA  OAB  O  OC    -1  -0.596   4.0089   1.1669   0.7702
 0GA  CAN  C  C      0   0.119   2.4735  -0.4688   0.0424
 0GA  CAG  C  C1     0  -0.284   3.3250  -1.1095  -0.7556
 0GA  CAA  C  CH3    0  -0.704   3.0228  -2.2846  -1.6221
 0GA  OAK  O  O2     0  -0.495   1.1875  -0.9357   0.1735
 0GA  CAP  C  CR6    0   0.327   0.1646  -0.1260  -0.2005
 0GA  CAI  C  CR16   0  -0.348   0.2860   0.9041  -1.1128
 0GA  CAH  C  CR16   0  -0.278  -0.8314   1.6574  -1.4776
 0GA  CAJ  C  CR16   0  -0.313  -2.0668   1.3634  -0.9376
 0GA  CAO  C  CR6    0   0.256  -1.0905  -0.4325   0.3555
 0GA  OAF  O  OH1    0  -0.653  -1.1805  -1.4351   1.2273
 0GA  CAQ  C  CR6    0  -0.279  -2.2125   0.3174  -0.0236
 0GA  CAM  C  C      0   0.488  -3.5590  -0.0144   0.5656
 0GA  OAC  O  OC    -1  -0.554  -4.5464   0.6433   0.2267
 0GA  OAE  O  O      0  -0.633  -3.5767  -0.9794   1.3955
 0GA  H2   H  H      0   0.242   4.3450  -0.7471  -0.7574
 0GA  H3   H  HCH3   0   0.238   3.3188  -2.0869  -2.6545
 0GA  H4   H  HCH3   0   0.239   3.5948  -3.1588  -1.3017
 0GA  H5   H  HCH3   0   0.239   1.9688  -2.5548  -1.6181
 0GA  H6   H  HCR6   0   0.263   1.2512   1.1268  -1.5512
 0GA  H7   H  HCR6   0   0.243  -0.7207   2.4654  -2.1887
 0GA  H8   H  HCR6   0   0.240  -2.9374   1.9410  -1.2192
 0GA  H9   H  HOH1   0   0.457  -2.1789  -1.4363   1.4662

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
 0GA  OAE  CAM  deloc     1.273  0.020  1.273
 0GA  OAC  CAM  deloc     1.234  0.020  1.234
 0GA  CAM  CAQ  single    1.507  0.020  1.507
 0GA  CAQ  CAJ  aromatic  1.397  0.020  1.397
 0GA  CAQ  CAO  aromatic  1.402  0.020  1.402
 0GA  OAF  CAO  single    1.332  0.020  1.332
 0GA  CAJ  CAH  aromatic  1.380  0.020  1.380
 0GA  CAO  CAP  aromatic  1.407  0.020  1.407
 0GA  CAH  CAI  aromatic  1.396  0.020  1.396
 0GA  CAP  CAI  aromatic  1.381  0.020  1.381
 0GA  CAP  OAK  single    1.357  0.020  1.357
 0GA  OAK  CAN  single    1.374  0.020  1.374
 0GA  CAA  CAG  single    1.491  0.020  1.491
 0GA  CAN  CAG  double    1.331  0.020  1.331
 0GA  CAN  CAL  single    1.525  0.020  1.525
 0GA  OAD  CAL  deloc     1.242  0.020  1.242
 0GA  CAL  OAB  deloc     1.246  0.020  1.246
 0GA  CAG  H2   single    0.930  0.020  1.080
 0GA  CAA  H3   single    0.970  0.020  1.090
 0GA  CAA  H4   single    0.970  0.020  1.090
 0GA  CAA  H5   single    0.970  0.020  1.090
 0GA  CAI  H6   single    0.930  0.020  1.080
 0GA  CAH  H7   single    0.930  0.020  1.080
 0GA  CAJ  H8   single    0.930  0.020  1.080
 0GA  OAF  H9   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
 0GA  CAN  CAL  OAB  116.32  3.000
 0GA  OAB  CAL  OAD  127.63  3.000
 0GA  CAN  CAL  OAD  116.05  3.000
 0GA  OAK  CAN  CAG  119.48  3.000
 0GA  CAG  CAN  CAL  123.92  3.000
 0GA  OAK  CAN  CAL  116.41  3.000
 0GA  H2   CAG  CAA  117.00  3.000
 0GA  H2   CAG  CAN  116.26  3.000
 0GA  CAA  CAG  CAN  126.73  3.000
 0GA  H5   CAA  H4   107.90  3.000
 0GA  H5   CAA  H3   108.12  3.000
 0GA  H4   CAA  H3   106.26  3.000
 0GA  H5   CAA  CAG  112.95  3.000
 0GA  H4   CAA  CAG  110.74  3.000
 0GA  H3   CAA  CAG  110.59  3.000
 0GA  CAP  OAK  CAN  118.44  3.000
 0GA  CAO  CAP  CAI  120.13  3.000
 0GA  CAI  CAP  OAK  124.10  3.000
 0GA  CAO  CAP  OAK  115.69  3.000
 0GA  H6   CAI  CAH  119.77  3.000
 0GA  H6   CAI  CAP  119.93  3.000
 0GA  CAH  CAI  CAP  120.30  3.000
 0GA  H7   CAH  CAJ  120.53  3.000
 0GA  H7   CAH  CAI  119.52  3.000
 0GA  CAJ  CAH  CAI  119.95  3.000
 0GA  H8   CAJ  CAQ  119.09  3.000
 0GA  H8   CAJ  CAH  120.31  3.000
 0GA  CAQ  CAJ  CAH  120.60  3.000
 0GA  CAQ  CAO  OAF  121.72  3.000
 0GA  OAF  CAO  CAP  118.89  3.000
 0GA  CAQ  CAO  CAP  119.39  3.000
 0GA  H9   OAF  CAO  102.64  3.000
 0GA  CAM  CAQ  CAO  119.46  3.000
 0GA  CAO  CAQ  CAJ  119.61  3.000
 0GA  CAM  CAQ  CAJ  120.93  3.000
 0GA  OAE  CAM  OAC  124.89  3.000
 0GA  OAC  CAM  CAQ  119.37  3.000
 0GA  OAE  CAM  CAQ  115.74  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
 0GA  CONST_01  CAJ  CAQ  CAO  CAP     0.00   0.0  0
 0GA  CONST_02  CAJ  CAH  CAI  CAP     0.00   0.0  0
 0GA  CONST_03  CAQ  CAJ  CAH  CAI     0.00   0.0  0
 0GA  CONST_04  CAQ  CAO  CAP  CAI     0.00   0.0  0
 0GA  CONST_05  CAO  CAQ  CAJ  CAH     0.00   0.0  0
 0GA  CONST_06  CAO  CAP  CAI  CAH     0.00   0.0  0
 0GA  CONST_07  CAQ  CAO  CAP  OAK   180.00   0.0  0
 0GA  CONST_08  CAH  CAI  CAP  OAK   180.00   0.0  0
 0GA  CONST_09  CAM  CAQ  CAO  CAP   180.00   0.0  0
 0GA  CONST_10  OAF  CAO  CAP  CAI   180.00   0.0  0
 0GA  CONST_11  CAM  CAQ  CAJ  CAH   180.00   0.0  0
 0GA  CONST_12  OAF  CAO  CAQ  CAJ   180.00   0.0  0
 0GA  CONST_13  H7   CAH  CAI  CAP   180.00   0.0  0
 0GA  CONST_14  H8   CAJ  CAH  CAI   180.00   0.0  0
 0GA  CONST_15  H6   CAI  CAH  CAJ   180.00   0.0  0
 0GA  Var_01    CAO  CAP  OAK  CAN  -159.09  30.0  2
 0GA  Var_02    OAE  CAM  CAQ  CAJ  -179.49  30.0  2
 0GA  Var_03    CAA  CAG  CAN  CAL   178.46   0.0  2
 0GA  Var_04    H3   CAA  CAG  CAN   126.15  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
 0GA  plan-1  OAK  0.020
 0GA  plan-1  CAP  0.020
 0GA  plan-1  CAI  0.020
 0GA  plan-1  CAH  0.020
 0GA  plan-1  CAJ  0.020
 0GA  plan-1  CAO  0.020
 0GA  plan-1  OAF  0.020
 0GA  plan-1  CAQ  0.020
 0GA  plan-1  CAM  0.020
 0GA  plan-1  H6   0.020
 0GA  plan-1  H7   0.020
 0GA  plan-1  H8   0.020
 0GA  plan-2  OAD  0.020
 0GA  plan-2  CAL  0.020
 0GA  plan-2  OAB  0.020
 0GA  plan-2  CAN  0.020
 0GA  plan-3  CAQ  0.020
 0GA  plan-3  CAM  0.020
 0GA  plan-3  OAC  0.020
 0GA  plan-3  OAE  0.020
 0GA  plan-4  CAL  0.020
 0GA  plan-4  CAN  0.020
 0GA  plan-4  CAG  0.020
 0GA  plan-4  CAA  0.020
 0GA  plan-4  OAK  0.020
 0GA  plan-4  H2   0.020

