# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:22:57 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: phenoxyacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccccc1
#
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
 06Y  06Y  'phenoxyacetic acid       '  ligand  19  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_06Y
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
 06Y  C1   C  C     0   0.512   2.8014   0.1158  -0.0231
 06Y  O1   O  O     0  -0.424   3.0052   1.2990  -0.0233
 06Y  C2   C  CH2   0  -0.293   1.4371  -0.5298  -0.0258
 06Y  O2   O  O2    0  -0.466   0.4836   0.4944  -0.0216
 06Y  C3   C  CR6   0   0.384  -0.8256   0.1570  -0.0236
 06Y  C4   C  CR16  0  -0.343  -1.7284   1.2216  -0.0128
 06Y  C5   C  CR16  0  -0.241  -3.0897   0.9738  -0.0139
 06Y  C6   C  CR16  0  -0.279  -3.5735  -0.3308  -0.0257
 06Y  C7   C  CR16  0  -0.240  -2.6725  -1.3827  -0.0370
 06Y  C8   C  CR16  0  -0.377  -1.3001  -1.1512  -0.0361
 06Y  H30  H  HCH2  0   0.275   1.3526  -1.1721  -0.9113
 06Y  H31  H  HCH2  0   0.274   1.3512  -1.1803   0.8536
 06Y  H32  H  HCR6  0   0.264  -1.3537   2.2377  -0.0038
 06Y  H33  H  HCR6  0   0.259  -3.7792   1.8079  -0.0053
 06Y  H34  H  HCR6  0   0.254  -4.6387  -0.5195  -0.0261
 06Y  H35  H  HCR6  0   0.260  -3.0294  -2.4045  -0.0460
 06Y  H36  H  HCR6  0   0.282  -0.6295  -1.9994  -0.0452
 06Y  OXT  O  OH1   0  -0.591   3.7453  -0.8133  -0.0218
 06Y  HXT  H  HOH1  0   0.490   4.6234  -0.4029  -0.0230

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
 06Y  C7   C8   aromatic  1.392  0.020  1.392
 06Y  C7   C6   aromatic  1.385  0.020  1.385
 06Y  C8   C3   aromatic  1.392  0.020  1.392
 06Y  C6   C5   aromatic  1.392  0.020  1.392
 06Y  C3   O2   single    1.352  0.020  1.352
 06Y  C3   C4   aromatic  1.396  0.020  1.396
 06Y  O2   C2   single    1.399  0.020  1.399
 06Y  C5   C4   aromatic  1.384  0.020  1.384
 06Y  C1   C2   single    1.509  0.020  1.509
 06Y  C1   O1   double    1.201  0.020  1.201
 06Y  C2   H30  single    0.970  0.020  1.090
 06Y  C2   H31  single    0.970  0.020  1.090
 06Y  C4   H32  single    0.930  0.020  1.080
 06Y  C5   H33  single    0.930  0.020  1.080
 06Y  C6   H34  single    0.930  0.020  1.080
 06Y  C7   H35  single    0.930  0.020  1.080
 06Y  C8   H36  single    0.930  0.020  1.080
 06Y  C1   OXT  single    1.324  0.020  1.324
 06Y  OXT  HXT  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
 06Y  OXT  C1   C2   110.13  3.000
 06Y  OXT  C1   O1   124.77  3.000
 06Y  C2   C1   O1   125.10  3.000
 06Y  H31  C2   H30  107.09  3.000
 06Y  H31  C2   O2   112.22  3.000
 06Y  H30  C2   O2   112.23  3.000
 06Y  H31  C2   C1   108.84  3.000
 06Y  H30  C2   C1   108.75  3.000
 06Y  O2   C2   C1   107.63  3.000
 06Y  C3   O2   C2   118.50  3.000
 06Y  C8   C3   C4   119.76  3.000
 06Y  C4   C3   O2   115.85  3.000
 06Y  C8   C3   O2   124.39  3.000
 06Y  H32  C4   C5   120.56  3.000
 06Y  H32  C4   C3   119.46  3.000
 06Y  C5   C4   C3   119.98  3.000
 06Y  H33  C5   C6   120.07  3.000
 06Y  H33  C5   C4   119.26  3.000
 06Y  C6   C5   C4   120.66  3.000
 06Y  H34  C6   C7   120.54  3.000
 06Y  H34  C6   C5   120.39  3.000
 06Y  C7   C6   C5   119.07  3.000
 06Y  H35  C7   C8   118.82  3.000
 06Y  H35  C7   C6   120.17  3.000
 06Y  C8   C7   C6   121.01  3.000
 06Y  H36  C8   C7   118.76  3.000
 06Y  H36  C8   C3   121.73  3.000
 06Y  C7   C8   C3   119.51  3.000
 06Y  HXT  OXT  C1   110.40  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
 06Y  CONST_01  C6   C7   C8  C3    0.00   0.0  0
 06Y  CONST_02  C6   C5   C4  C3    0.00   0.0  0
 06Y  CONST_03  C7   C8   C3  C4    0.00   0.0  0
 06Y  CONST_04  C7   C6   C5  C4    0.00   0.0  0
 06Y  CONST_05  C8   C7   C6  C5    0.00   0.0  0
 06Y  CONST_06  C8   C3   C4  C5    0.00   0.0  0
 06Y  CONST_07  C7   C8   C3  O2  180.00   0.0  0
 06Y  CONST_08  C5   C4   C3  O2  180.00   0.0  0
 06Y  CONST_09  H35  C7   C8  C3  180.00   0.0  0
 06Y  CONST_10  H33  C5   C4  C3  180.00   0.0  0
 06Y  CONST_11  H36  C8   C3  C4  180.00   0.0  0
 06Y  CONST_12  H34  C6   C5  C4  180.00   0.0  0
 06Y  CONST_13  H32  C4   C5  C6  180.00   0.0  0
 06Y  CONST_14  HXT  OXT  C1  O1    0.00   0.0  0
 06Y  Var_01    C8   C3   O2  C2   -0.32  30.0  2
 06Y  Var_02    H30  C2   O2  C3   60.35  30.0  3
 06Y  Var_03    O2   C2   C1  O1   -0.30  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
 06Y  plan-1  O2   0.020
 06Y  plan-1  C3   0.020
 06Y  plan-1  C4   0.020
 06Y  plan-1  C5   0.020
 06Y  plan-1  C6   0.020
 06Y  plan-1  C7   0.020
 06Y  plan-1  C8   0.020
 06Y  plan-1  H32  0.020
 06Y  plan-1  H33  0.020
 06Y  plan-1  H34  0.020
 06Y  plan-1  H35  0.020
 06Y  plan-1  H36  0.020
 06Y  plan-2  C1   0.020
 06Y  plan-2  O1   0.020
 06Y  plan-2  C2   0.020
 06Y  plan-2  OXT  0.020
 06Y  plan-2  HXT  0.020

