# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 18:15:54 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (benzyloxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COCc1ccccc1
#
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
 O1J  O1J  '(benzyloxy)acetic acid   '  ligand  22  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O1J
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
 O1J  C4   C  CR16  0  -0.285   1.8776   0.3053   1.0540
 O1J  C5   C  CR16  0  -0.243   3.1156  -0.2734   1.2889
 O1J  C6   C  CR16  0  -0.264   3.9122  -0.6740   0.2217
 O1J  C7   C  CR16  0  -0.241   3.4639  -0.4920  -1.0785
 O1J  C8   C  CR16  0  -0.306   2.2207   0.0856  -1.3099
 O1J  C    C  C     0   0.496  -3.1982  -0.3183   0.2574
 O1J  O    O  OH1   0  -0.595  -4.4356   0.1531   0.1796
 O1J  C1   C  CH2   0  -0.241  -2.2029   0.7259  -0.1807
 O1J  C3   C  CR6   0   0.080   1.4196   0.4924  -0.2492
 O1J  O1   O  O     0  -0.431  -2.9166  -1.4270   0.6257
 O1J  O2   O  O2    0  -0.477  -0.9193   0.1978  -0.0627
 O1J  H1   H  HCR6  0   0.252   1.2657   0.6207   1.8910
 O1J  H2   H  HCR6  0   0.257   3.4626  -0.4099   2.3049
 O1J  H3   H  HCR6  0   0.257   4.8786  -1.1249   0.4069
 O1J  H4   H  HCR6  0   0.257   4.0787  -0.7998  -1.9146
 O1J  H5   H  HCR6  0   0.254   1.8736   0.2233  -2.3271
 O1J  H6   H  HOH1  0   0.487  -5.0706  -0.5257   0.4531
 O1J  H7   H  HCH2  0   0.252  -2.4388   1.0215  -1.2137
 O1J  H8   H  HCH2  0   0.252  -2.3411   1.6256   0.4369
 O1J  H9   H  HCH2  0   0.221  -0.0137   2.0539   0.0589
 O1J  H10  H  HCH2  0   0.226  -0.0515   1.3434  -1.5567
 O1J  C2   C  CH2   0  -0.209   0.0730   1.1073  -0.4917

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
 O1J  C7  C6   aromatic  1.387  0.020  1.387
 O1J  C7  C8   aromatic  1.390  0.020  1.390
 O1J  C6  C5   aromatic  1.391  0.020  1.391
 O1J  C8  C3   aromatic  1.390  0.020  1.390
 O1J  C5  C4   aromatic  1.387  0.020  1.387
 O1J  C3  C4   aromatic  1.394  0.020  1.394
 O1J  C3  C2   single    1.500  0.020  1.500
 O1J  C2  O2   single    1.413  0.020  1.413
 O1J  O2  C1   single    1.393  0.020  1.393
 O1J  C1  C    single    1.508  0.020  1.508
 O1J  C   O1   double    1.202  0.020  1.202
 O1J  C   O    single    1.326  0.020  1.326
 O1J  C4  H1   single    0.930  0.020  1.080
 O1J  C5  H2   single    0.930  0.020  1.080
 O1J  C6  H3   single    0.930  0.020  1.080
 O1J  C7  H4   single    0.930  0.020  1.080
 O1J  C8  H5   single    0.930  0.020  1.080
 O1J  O   H6   single    0.850  0.020  0.980
 O1J  C1  H7   single    0.970  0.020  1.090
 O1J  C1  H8   single    0.970  0.020  1.090
 O1J  C2  H9   single    0.970  0.020  1.090
 O1J  C2  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
 O1J  H1   C4  C3  119.84  3.000
 O1J  H1   C4  C5  119.65  3.000
 O1J  C3   C4  C5  120.51  3.000
 O1J  H2   C5  C6  120.03  3.000
 O1J  H2   C5  C4  119.86  3.000
 O1J  C6   C5  C4  120.11  3.000
 O1J  H3   C6  C7  120.23  3.000
 O1J  H3   C6  C5  120.01  3.000
 O1J  C7   C6  C5  119.76  3.000
 O1J  H4   C7  C8  119.84  3.000
 O1J  H4   C7  C6  120.20  3.000
 O1J  C8   C7  C6  119.96  3.000
 O1J  H5   C8  C3  119.63  3.000
 O1J  H5   C8  C7  119.70  3.000
 O1J  C3   C8  C7  120.66  3.000
 O1J  O1   C   C1  124.99  3.000
 O1J  O1   C   O   124.36  3.000
 O1J  C1   C   O   110.65  3.000
 O1J  H6   O   C   110.23  3.000
 O1J  H8   C1  H7  106.29  3.000
 O1J  H8   C1  O2  112.23  3.000
 O1J  H7   C1  O2  112.28  3.000
 O1J  H8   C1  C   108.68  3.000
 O1J  H7   C1  C   108.51  3.000
 O1J  O2   C1  C   108.73  3.000
 O1J  C2   C3  C8  120.93  3.000
 O1J  C2   C3  C4  120.08  3.000
 O1J  C8   C3  C4  118.99  3.000
 O1J  C2   O2  C1  112.17  3.000
 O1J  H10  C2  H9  106.98  3.000
 O1J  H10  C2  O2  110.70  3.000
 O1J  H9   C2  O2  110.31  3.000
 O1J  H10  C2  C3  110.29  3.000
 O1J  H9   C2  C3  110.06  3.000
 O1J  O2   C2  C3  108.51  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
 O1J  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 O1J  CONST_02  C7  C8  C3  C4    0.00   0.0  0
 O1J  CONST_03  C8  C7  C6  C5    0.00   0.0  0
 O1J  CONST_04  C8  C3  C4  C5    0.00   0.0  0
 O1J  CONST_05  C3  C8  C7  C6    0.00   0.0  0
 O1J  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 O1J  CONST_07  C2  C3  C4  C5  180.00   0.0  0
 O1J  CONST_08  C2  C3  C8  C7  180.00   0.0  0
 O1J  CONST_09  H3  C6  C5  C4  180.00   0.0  0
 O1J  CONST_10  H5  C8  C3  C4  180.00   0.0  0
 O1J  CONST_11  H4  C7  C6  C5  180.00   0.0  0
 O1J  CONST_12  H1  C4  C5  C6  180.00   0.0  0
 O1J  CONST_13  H2  C5  C6  C7  180.00   0.0  0
 O1J  CONST_14  H6  O   C   C1  180.00   0.0  0
 O1J  Var_01    O2  C2  C3  C4  -68.66  30.0  2
 O1J  Var_02    C3  C2  O2  C1  176.46  30.0  1
 O1J  Var_03    O2  C1  C   O   179.04  30.0  1

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
 O1J  plan-1  C4  0.020
 O1J  plan-1  C5  0.020
 O1J  plan-1  C6  0.020
 O1J  plan-1  C7  0.020
 O1J  plan-1  C8  0.020
 O1J  plan-1  C3  0.020
 O1J  plan-1  H1  0.020
 O1J  plan-1  H2  0.020
 O1J  plan-1  H3  0.020
 O1J  plan-1  H4  0.020
 O1J  plan-1  H5  0.020
 O1J  plan-1  C2  0.020
 O1J  plan-2  C   0.020
 O1J  plan-2  O   0.020
 O1J  plan-2  C1  0.020
 O1J  plan-2  O1  0.020
 O1J  plan-2  H6  0.020

