# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:54:44 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  18  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 PERFECT
;

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   0.383   2.8462   0.0970   0.0219
 06Y  O1   O  O      0  -0.593   2.9590   1.3310   0.0333
 06Y  C2   C  CH2    0  -0.330   1.4332  -0.5101   0.0083
 06Y  O2   O  O2     0  -0.463   0.4498   0.5064   0.0116
 06Y  C3   C  CR6    0   0.385  -0.8477   0.1569   0.0080
 06Y  C4   C  CR16   0  -0.351  -1.7706   1.2081   0.0153
 06Y  C5   C  CR16   0  -0.240  -3.1289   0.9457   0.0125
 06Y  C6   C  CR16   0  -0.286  -3.5997  -0.3641   0.0027
 06Y  C7   C  CR16   0  -0.240  -2.6846  -1.4042  -0.0047
 06Y  C8   C  CR16   0  -0.384  -1.3150  -1.1572  -0.0024
 06Y  H30  H  HCH2   0   0.226   1.3296  -1.1472  -0.8792
 06Y  H31  H  HCH2   0   0.226   1.3189  -1.1640   0.8819
 06Y  H32  H  HCR6   0   0.256  -1.4096   2.2295   0.0229
 06Y  H33  H  HCR6   0   0.255  -3.8274   1.7727   0.0182
 06Y  H34  H  HCR6   0   0.250  -4.6627  -0.5650   0.0010
 06Y  H35  H  HCR6   0   0.255  -3.0297  -2.4306  -0.0120
 06Y  H36  H  HCR6   0   0.274  -0.6343  -1.9969  -0.0087
 06Y  OXT  O  OC    -1  -0.622   3.7529  -0.7584   0.0194

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  1.395  0.020  1.395
 06Y  C6  C5   aromatic  1.392  0.020  1.392
 06Y  C3  O2   single    1.344  0.020  1.344
 06Y  C3  C4   aromatic  1.399  0.020  1.399
 06Y  O2  C2   single    1.414  0.020  1.414
 06Y  C5  C4   aromatic  1.383  0.020  1.383
 06Y  C1  C2   single    1.538  0.020  1.538
 06Y  C1  O1   deloc     1.239  0.020  1.239
 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  deloc     1.247  0.020  1.247

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   113.41  3.000
 06Y  OXT  C1  O1   128.11  3.000
 06Y  C2   C1  O1   118.48  3.000
 06Y  H31  C2  H30  106.74  3.000
 06Y  H31  C2  O2   110.73  3.000
 06Y  H30  C2  O2   110.70  3.000
 06Y  H31  C2  C1   108.90  3.000
 06Y  H30  C2  C1   108.85  3.000
 06Y  O2   C2  C1   110.80  3.000
 06Y  C3   O2  C2   118.97  3.000
 06Y  C8   C3  C4   119.14  3.000
 06Y  C4   C3  O2   116.20  3.000
 06Y  C8   C3  O2   124.66  3.000
 06Y  H32  C4  C5   120.40  3.000
 06Y  H32  C4  C3   119.25  3.000
 06Y  C5   C4  C3   120.34  3.000
 06Y  H33  C5  C6   120.05  3.000
 06Y  H33  C5  C4   119.25  3.000
 06Y  C6   C5  C4   120.70  3.000
 06Y  H34  C6  C7   120.64  3.000
 06Y  H34  C6  C5   120.46  3.000
 06Y  C7   C6  C5   118.89  3.000
 06Y  H35  C7  C8   118.81  3.000
 06Y  H35  C7  C6   120.07  3.000
 06Y  C8   C7  C6   121.12  3.000
 06Y  H36  C8  C7   118.80  3.000
 06Y  H36  C8  C3   121.40  3.000
 06Y  C7   C8  C3   119.80  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  Var_01    C8   C3  O2  C2   -0.18  30.0  2
 06Y  Var_02    H30  C2  O2  C3   59.48  30.0  3
 06Y  Var_03    O2   C2  C1  O1   -0.01  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

