# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:56:49 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: (4-acetylphenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(OCC(O)=O)cc1
#
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
 W1D  W1D  '(4-acetylphenoxy)acetic acid'  ligand  24  14  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W1D
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
 W1D  C4   C  CR16  0  -0.358   -9.6196  28.0167  13.1495
 W1D  C5   C  CR6   0   0.406  -10.6108  27.6236  12.2502
 W1D  C6   C  CH2   0  -0.341   -9.4968  28.5625  10.3744
 W1D  C7   C  C     0   0.511   -9.5141  30.0543  10.6444
 W1D  C8   C  CR16  0  -0.328  -11.7283  26.9290  12.7147
 W1D  O2   O  O     0  -0.437   -8.5679  30.7558  10.3949
 W1D  O3   O  OH1   0  -0.573  -10.6638  30.4799  11.1303
 W1D  O1   O  O2    0  -0.461  -10.5761  27.8563  10.9251
 W1D  C3   C  CR16  0  -0.250   -9.7580  27.7126  14.4922
 W1D  C9   C  CR16  0  -0.269  -11.8520  26.6373  14.0574
 W1D  C2   C  CR6   0  -0.050  -10.8693  27.0226  14.9735
 W1D  C1   C  C     0   0.365  -10.9729  26.7242  16.4228
 W1D  O    O  O     0  -0.405  -10.0914  27.0601  17.1895
 W1D  C    C  CH3   0  -0.802  -12.1965  25.9989  16.9139
 W1D  H1   H  HCR6  0   0.284   -8.7336  28.5505  12.8333
 W1D  H2   H  HCH2  0   0.321   -9.5663  28.4297   9.2925
 W1D  H3   H  HCH2  0   0.281   -8.5273  28.1578  10.6785
 W1D  H4   H  HCR6  0   0.275  -12.4960  26.6240  12.0153
 W1D  H5   H  HOH1  0   0.490  -10.6338  31.4391  11.2709
 W1D  H6   H  HCR6  0   0.270   -8.9805  28.0242  15.1767
 W1D  H7   H  HCR6  0   0.267  -12.7330  26.1014  14.3846
 W1D  H8   H  HCH3  0   0.269  -12.1532  25.8726  17.9931
 W1D  H9   H  HCH3  0   0.266  -13.1043  26.5489  16.6606
 W1D  H10  H  HCH3  0   0.268  -12.2793  25.0144  16.4494

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
 W1D  C6  C7   single    1.516  0.020  1.516
 W1D  C6  O1   single    1.402  0.020  1.402
 W1D  O2  C7   double    1.204  0.020  1.204
 W1D  C7  O3   single    1.319  0.020  1.319
 W1D  O1  C5   single    1.346  0.020  1.346
 W1D  C5  C8   aromatic  1.395  0.020  1.395
 W1D  C5  C4   aromatic  1.395  0.020  1.395
 W1D  C8  C9   aromatic  1.380  0.020  1.380
 W1D  C4  C3   aromatic  1.384  0.020  1.384
 W1D  C9  C2   aromatic  1.398  0.020  1.398
 W1D  C3  C2   aromatic  1.394  0.020  1.394
 W1D  C2  C1   single    1.483  0.020  1.483
 W1D  C1  C    single    1.505  0.020  1.505
 W1D  C1  O    double    1.216  0.020  1.216
 W1D  C4  H1   single    0.930  0.020  1.080
 W1D  C6  H2   single    0.970  0.020  1.090
 W1D  C6  H3   single    0.970  0.020  1.090
 W1D  C8  H4   single    0.930  0.020  1.080
 W1D  O3  H5   single    0.850  0.020  0.980
 W1D  C3  H6   single    0.930  0.020  1.080
 W1D  C9  H7   single    0.930  0.020  1.080
 W1D  C   H8   single    0.970  0.020  1.090
 W1D  C   H9   single    0.970  0.020  1.090
 W1D  C   H10  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
 W1D  H1   C4  C3  118.30  3.000
 W1D  H1   C4  C5  122.18  3.000
 W1D  C3   C4  C5  119.51  3.000
 W1D  O1   C5  C8  115.75  3.000
 W1D  C8   C5  C4  119.65  3.000
 W1D  O1   C5  C4  124.60  3.000
 W1D  H3   C6  H2  106.67  3.000
 W1D  H3   C6  O1  112.75  3.000
 W1D  H2   C6  O1  106.19  3.000
 W1D  H3   C6  C7  108.94  3.000
 W1D  H2   C6  C7  107.18  3.000
 W1D  O1   C6  C7  114.63  3.000
 W1D  O3   C7  O2  124.99  3.000
 W1D  O3   C7  C6  113.15  3.000
 W1D  O2   C7  C6  121.83  3.000
 W1D  H4   C8  C9  120.38  3.000
 W1D  H4   C8  C5  119.55  3.000
 W1D  C9   C8  C5  120.07  3.000
 W1D  H5   O3  C7  110.22  3.000
 W1D  C6   O1  C5  119.57  3.000
 W1D  H6   C3  C2  119.81  3.000
 W1D  H6   C3  C4  118.61  3.000
 W1D  C2   C3  C4  121.58  3.000
 W1D  H7   C9  C2  120.72  3.000
 W1D  H7   C9  C8  118.17  3.000
 W1D  C2   C9  C8  121.11  3.000
 W1D  C1   C2  C9  122.41  3.000
 W1D  C1   C2  C3  119.52  3.000
 W1D  C9   C2  C3  118.08  3.000
 W1D  C    C1  O   121.13  3.000
 W1D  O    C1  C2  120.67  3.000
 W1D  C    C1  C2  118.20  3.000
 W1D  H10  C   H9  107.02  3.000
 W1D  H10  C   H8  108.69  3.000
 W1D  H9   C   H8  108.78  3.000
 W1D  H10  C   C1  110.95  3.000
 W1D  H9   C   C1  110.97  3.000
 W1D  H8   C   C1  110.34  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
 W1D  CONST_01  C9  C8  C5  C4     0.00   0.0  0
 W1D  CONST_02  C9  C2  C3  C4     0.00   0.0  0
 W1D  CONST_03  C2  C9  C8  C5     0.00   0.0  0
 W1D  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 W1D  CONST_05  C3  C4  C5  C8     0.00   0.0  0
 W1D  CONST_06  C3  C2  C9  C8     0.00   0.0  0
 W1D  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 W1D  CONST_08  C1  C2  C9  C8   180.00   0.0  0
 W1D  CONST_09  C9  C8  C5  O1   180.00   0.0  0
 W1D  CONST_10  C3  C4  C5  O1   180.00   0.0  0
 W1D  CONST_11  H4  C8  C5  C4   180.00   0.0  0
 W1D  CONST_12  H7  C9  C8  C5   180.00   0.0  0
 W1D  CONST_13  H6  C3  C4  C5   180.00   0.0  0
 W1D  CONST_14  H1  C4  C5  C8   180.00   0.0  0
 W1D  CONST_15  H5  O3  C7  C6   180.00   0.0  0
 W1D  Var_01    C8  C5  O1  C6   179.23  30.0  2
 W1D  Var_02    C   C1  C2  C3   178.95  30.0  2
 W1D  Var_03    C7  C6  O1  C5   -74.50  30.0  2
 W1D  Var_04    H8  C   C1  C2  -178.40  30.0  3
 W1D  Var_05    O1  C6  C7  O2   169.65  30.0  2

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
 W1D  plan-1  C4  0.020
 W1D  plan-1  C5  0.020
 W1D  plan-1  C8  0.020
 W1D  plan-1  O1  0.020
 W1D  plan-1  C3  0.020
 W1D  plan-1  C9  0.020
 W1D  plan-1  C2  0.020
 W1D  plan-1  C1  0.020
 W1D  plan-1  H1  0.020
 W1D  plan-1  H4  0.020
 W1D  plan-1  H6  0.020
 W1D  plan-1  H7  0.020
 W1D  plan-2  C2  0.020
 W1D  plan-2  C1  0.020
 W1D  plan-2  O   0.020
 W1D  plan-2  C   0.020
 W1D  plan-3  C6  0.020
 W1D  plan-3  C7  0.020
 W1D  plan-3  O2  0.020
 W1D  plan-3  O3  0.020
 W1D  plan-3  H5  0.020

