# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:39:44 2022
#   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  23  14  .  2022-03-29  2022-03-29
;
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  -0.363   -9.6246  28.0005  13.1313
 W1D  C5   C  CR6    0   0.413  -10.6303  27.6275  12.2327
 W1D  C6   C  CH2    0  -0.360   -9.5036  28.5408  10.3471
 W1D  C7   C  C      0   0.382   -9.5076  30.0607  10.6250
 W1D  C8   C  CR16   0  -0.340  -11.7572  26.9547  12.7189
 W1D  O2   O  O      0  -0.606   -8.5077  30.6492  10.1739
 W1D  O3   O  OC    -1  -0.583  -10.4825  30.5358  11.2266
 W1D  O1   O  O2     0  -0.459  -10.5914  27.8321  10.9168
 W1D  C3   C  CR16   0  -0.252   -9.7585  27.7023  14.4739
 W1D  C9   C  CR16   0  -0.268  -11.8747  26.6654  14.0619
 W1D  C2   C  CR6    0  -0.058  -10.8783  27.0330  14.9714
 W1D  C1   C  C      0   0.355  -10.9776  26.7404  16.4186
 W1D  O    O  O      0  -0.405  -10.1171  27.1120  17.1940
 W1D  C    C  CH3    0  -0.799  -12.1743  25.9659  16.9073
 W1D  H1   H  HCR6   0   0.277   -8.7346  28.5174  12.8008
 W1D  H2   H  HCH2   0   0.260   -9.5967  28.3801   9.2709
 W1D  H3   H  HCH2   0   0.229   -8.5474  28.0998  10.6486
 W1D  H4   H  HCR6   0   0.262  -12.5390  26.6640  12.0286
 W1D  H6   H  HCR6   0   0.260   -8.9686  27.9985  15.1517
 W1D  H7   H  HCR6   0   0.260  -12.7622  26.1440  14.3961
 W1D  H8   H  HCH3   0   0.265  -12.1115  25.8141  17.9824
 W1D  H9   H  HCH3   0   0.264  -13.1018  26.4947  16.6821
 W1D  H10  H  HCH3   0   0.264  -12.2362  24.9928  16.4172

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    1.545  0.020  1.545
 W1D  C6  O1   single    1.418  0.020  1.418
 W1D  O2  C7   deloc     1.245  0.020  1.245
 W1D  C7  O3   deloc     1.240  0.020  1.240
 W1D  O1  C5   single    1.332  0.020  1.332
 W1D  C5  C8   aromatic  1.400  0.020  1.400
 W1D  C5  C4   aromatic  1.399  0.020  1.399
 W1D  C8  C9   aromatic  1.379  0.020  1.379
 W1D  C4  C3   aromatic  1.382  0.020  1.382
 W1D  C9  C2   aromatic  1.398  0.020  1.398
 W1D  C3  C2   aromatic  1.396  0.020  1.396
 W1D  C2  C1   single    1.480  0.020  1.480
 W1D  C1  C    single    1.507  0.020  1.507
 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  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  118.69  3.000
 W1D  H1   C4  C5  121.53  3.000
 W1D  C3   C4  C5  119.78  3.000
 W1D  O1   C5  C8  116.13  3.000
 W1D  C8   C5  C4  118.93  3.000
 W1D  O1   C5  C4  124.91  3.000
 W1D  H3   C6  H2  106.64  3.000
 W1D  H3   C6  O1  110.97  3.000
 W1D  H2   C6  O1  104.89  3.000
 W1D  H3   C6  C7  110.42  3.000
 W1D  H2   C6  C7  108.77  3.000
 W1D  O1   C6  C7  114.67  3.000
 W1D  O3   C7  O2  128.77  3.000
 W1D  O3   C7  C6  117.78  3.000
 W1D  O2   C7  C6  113.44  3.000
 W1D  H4   C8  C9  120.21  3.000
 W1D  H4   C8  C5  119.27  3.000
 W1D  C9   C8  C5  120.52  3.000
 W1D  C6   O1  C5  119.74  3.000
 W1D  H6   C3  C2  119.57  3.000
 W1D  H6   C3  C4  118.60  3.000
 W1D  C2   C3  C4  121.83  3.000
 W1D  H7   C9  C2  120.68  3.000
 W1D  H7   C9  C8  118.15  3.000
 W1D  C2   C9  C8  121.17  3.000
 W1D  C1   C2  C9  122.43  3.000
 W1D  C1   C2  C3  119.80  3.000
 W1D  C9   C2  C3  117.76  3.000
 W1D  C    C1  O   120.80  3.000
 W1D  O    C1  C2  121.03  3.000
 W1D  C    C1  C2  118.17  3.000
 W1D  H10  C   H9  106.93  3.000
 W1D  H10  C   H8  108.83  3.000
 W1D  H9   C   H8  108.70  3.000
 W1D  H10  C   C1  110.96  3.000
 W1D  H9   C   C1  111.04  3.000
 W1D  H8   C   C1  110.27  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  Var_01    C8  C5  O1  C6   178.16  30.0  2
 W1D  Var_02    C   C1  C2  C3  -177.49  30.0  2
 W1D  Var_03    C7  C6  O1  C5   -72.77  30.0  2
 W1D  Var_04    H8  C   C1  C2   179.34  30.0  3
 W1D  Var_05    O1  C6  C7  O2   176.49  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

