# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:39:28 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: phenylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1
#
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
 PAC  PAC  'phenylacetic acid        '  ligand  17  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PAC
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
 PAC  C1   C  C      0   0.422   0.0059   0.1497   2.1836
 PAC  C2   C  CH2    0  -0.698   0.0001  -0.9912   1.1348
 PAC  C1'  C  C      0   0.185  -0.0007  -0.5276  -0.2866
 PAC  C2'  C  C1     0  -0.313   1.1935  -0.2904  -0.9641
 PAC  C3'  C  C1     0  -0.244   1.1984   0.1572  -2.2785
 PAC  C4'  C  C1     0  -0.280  -0.0001   0.3766  -2.9457
 PAC  C5'  C  C1     0  -0.244  -1.1989   0.1407  -2.2846
 PAC  C6'  C  C1     0  -0.315  -1.1948  -0.3067  -0.9700
 PAC  O1   O  O      0  -0.598   0.0248   1.3204   1.7664
 PAC  O2   O  OC    -1  -0.625  -0.0084  -0.2250   3.3729
 PAC  H21  H  HCH2   0   0.244   0.8717  -1.6261   1.3219
 PAC  H22  H  HCH2   0   0.243  -0.8715  -1.6247   1.3252
 PAC  H2'  H  H      0   0.240   2.1363  -0.4622  -0.4572
 PAC  H3'  H  H      0   0.247   2.1400   0.3331  -2.7836
 PAC  H4'  H  H      0   0.248  -0.0001   0.7223  -3.9717
 PAC  H5'  H  H      0   0.247  -2.1398   0.3037  -2.7954
 PAC  H6'  H  H      0   0.240  -2.1375  -0.4925  -0.4679

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
 PAC  C1   C2   single    1.550  0.020  1.550
 PAC  C1   O1   deloc     1.243  0.020  1.243
 PAC  C1   O2   deloc     1.247  0.020  1.247
 PAC  C2   C1'  single    1.495  0.020  1.495
 PAC  C2   H21  single    0.970  0.020  1.090
 PAC  C2   H22  single    0.970  0.020  1.090
 PAC  C1'  C2'  aromatic  1.393  0.020  1.393
 PAC  C1'  C6'  aromatic  1.393  0.020  1.393
 PAC  C2'  C3'  aromatic  1.388  0.020  1.388
 PAC  C2'  H2'  single    0.930  0.020  1.080
 PAC  C3'  C4'  aromatic  1.389  0.020  1.389
 PAC  C3'  H3'  single    0.930  0.020  1.080
 PAC  C4'  C5'  aromatic  1.389  0.020  1.389
 PAC  C4'  H4'  single    0.930  0.020  1.080
 PAC  C5'  C6'  aromatic  1.389  0.020  1.389
 PAC  C5'  H5'  single    0.930  0.020  1.080
 PAC  C6'  H6'  single    0.930  0.020  1.080

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
 PAC  O2   C1   O1   127.11  3.000
 PAC  O2   C1   C2   115.10  3.000
 PAC  O1   C1   C2   117.80  3.000
 PAC  H22  C2   H21  105.58  3.000
 PAC  H22  C2   C1'  110.16  3.000
 PAC  H21  C2   C1'  110.05  3.000
 PAC  H22  C2   C1   108.15  3.000
 PAC  H21  C2   C1   107.96  3.000
 PAC  C1'  C2   C1   114.53  3.000
 PAC  C6'  C1'  C2'  117.97  3.000
 PAC  C6'  C1'  C2   121.05  3.000
 PAC  C2'  C1'  C2   120.97  3.000
 PAC  H2'  C2'  C3'  119.39  3.000
 PAC  H2'  C2'  C1'  119.41  3.000
 PAC  C3'  C2'  C1'  121.21  3.000
 PAC  H3'  C3'  C4'  120.03  3.000
 PAC  H3'  C3'  C2'  119.80  3.000
 PAC  C4'  C3'  C2'  120.17  3.000
 PAC  H4'  C4'  C5'  120.34  3.000
 PAC  H4'  C4'  C3'  120.37  3.000
 PAC  C5'  C4'  C3'  119.29  3.000
 PAC  H5'  C5'  C6'  119.84  3.000
 PAC  H5'  C5'  C4'  119.99  3.000
 PAC  C6'  C5'  C4'  120.18  3.000
 PAC  H6'  C6'  C5'  119.41  3.000
 PAC  H6'  C6'  C1'  119.40  3.000
 PAC  C5'  C6'  C1'  121.19  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
 PAC  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 PAC  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 PAC  CONST_03  C5'  C6'  C1'  C2'    0.00   0.0  0
 PAC  CONST_04  C5'  C4'  C3'  C2'    0.00   0.0  0
 PAC  CONST_05  C6'  C1'  C2'  C3'    0.00   0.0  0
 PAC  CONST_06  C6'  C5'  C4'  C3'    0.00   0.0  0
 PAC  CONST_07  C3'  C2'  C1'  C2   180.00   0.0  0
 PAC  CONST_08  C5'  C6'  C1'  C2   180.00   0.0  0
 PAC  CONST_09  H3'  C3'  C2'  C1'  180.00   0.0  0
 PAC  CONST_10  H5'  C5'  C6'  C1'  180.00   0.0  0
 PAC  CONST_11  H6'  C6'  C1'  C2'  180.00   0.0  0
 PAC  CONST_12  H4'  C4'  C3'  C2'  180.00   0.0  0
 PAC  CONST_13  H2'  C2'  C3'  C4'  180.00   0.0  0
 PAC  Var_01    C2'  C1'  C2   C1    89.04  30.0  2
 PAC  Var_02    O1   C1   C2   C1'   -0.80  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
 PAC  plan-1  C2   0.020
 PAC  plan-1  C1'  0.020
 PAC  plan-1  C2'  0.020
 PAC  plan-1  C3'  0.020
 PAC  plan-1  C4'  0.020
 PAC  plan-1  C5'  0.020
 PAC  plan-1  C6'  0.020
 PAC  plan-1  H2'  0.020
 PAC  plan-1  H3'  0.020
 PAC  plan-1  H4'  0.020
 PAC  plan-1  H5'  0.020
 PAC  plan-1  H6'  0.020
 PAC  plan-2  C1   0.020
 PAC  plan-2  C2   0.020
 PAC  plan-2  O1   0.020
 PAC  plan-2  O2   0.020

