# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:42:35 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 3,4-dimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C(O)=O
#
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
 TWO  TWO  '3,4-dimethoxybenzoic acid'  ligand  22  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TWO
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
 TWO  O1   O  O      0  -0.597  -3.3471  -0.9677   0.0704
 TWO  C7   C  C      0   0.396  -2.8790   0.1884   0.0485
 TWO  O2   O  OC    -1  -0.598  -3.5292   1.2520   0.0400
 TWO  C5   C  CR6    0  -0.107  -1.3638   0.3142   0.0291
 TWO  C4   C  CR16   0  -0.430  -0.5627  -0.8327   0.0294
 TWO  C3   C  CR6    0   0.325   0.8173  -0.7458   0.0128
 TWO  O4   O  O2     0  -0.469   1.6603  -1.8002   0.0120
 TWO  C9   C  CH3    0  -0.433   1.0988  -3.0951   0.0186
 TWO  C2   C  CR6    0   0.301   1.4356   0.5217  -0.0040
 TWO  O3   O  O2     0  -0.464   2.7826   0.5168  -0.0182
 TWO  C8   C  CH3    0  -0.436   3.4483   1.7623  -0.0153
 TWO  C1   C  CR16   0  -0.373   0.6434   1.6589  -0.0049
 TWO  C6   C  CR16   0  -0.312  -0.7458   1.5521   0.0112
 TWO  H2   H  HCR6   0   0.267  -1.0532  -1.7967   0.0452
 TWO  H3   H  HCH3   0   0.224   0.4756  -3.2763  -0.8618
 TWO  H4   H  HCH3   0   0.256   1.9316  -3.7942   0.0077
 TWO  H5   H  HCH3   0   0.224   0.4976  -3.2769   0.9139
 TWO  H6   H  HCH3   0   0.226   3.2091   2.3570  -0.9013
 TWO  H7   H  HCH3   0   0.226   3.2105   2.3515   0.8745
 TWO  H8   H  HCH3   0   0.258   4.5136   1.5445  -0.0170
 TWO  H9   H  HCR6   0   0.274   1.0935   2.6430  -0.0174
 TWO  H10  H  HCR6   0   0.240  -1.3450   2.4526   0.0089

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
 TWO  O1  C7   deloc     1.247  0.020  1.247
 TWO  C7  C5   single    1.520  0.020  1.520
 TWO  C7  O2   deloc     1.247  0.020  1.247
 TWO  C6  C5   aromatic  1.384  0.020  1.384
 TWO  C6  C1   aromatic  1.393  0.020  1.393
 TWO  C5  C4   aromatic  1.399  0.020  1.399
 TWO  C1  C2   aromatic  1.386  0.020  1.386
 TWO  C4  C3   aromatic  1.383  0.020  1.383
 TWO  C2  C3   aromatic  1.410  0.020  1.410
 TWO  C2  O3   single    1.347  0.020  1.347
 TWO  C8  O3   single    1.412  0.020  1.412
 TWO  C3  O4   single    1.350  0.020  1.350
 TWO  O4  C9   single    1.411  0.020  1.411
 TWO  C4  H2   single    0.930  0.020  1.080
 TWO  C9  H3   single    0.970  0.020  1.090
 TWO  C9  H4   single    0.970  0.020  1.090
 TWO  C9  H5   single    0.970  0.020  1.090
 TWO  C8  H6   single    0.970  0.020  1.090
 TWO  C8  H7   single    0.970  0.020  1.090
 TWO  C8  H8   single    0.970  0.020  1.090
 TWO  C1  H9   single    0.930  0.020  1.080
 TWO  C6  H10  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
 TWO  C5   C7  O2  116.68  3.000
 TWO  O2   C7  O1  126.52  3.000
 TWO  C5   C7  O1  116.80  3.000
 TWO  C6   C5  C4  118.53  3.000
 TWO  C4   C5  C7  120.18  3.000
 TWO  C6   C5  C7  121.28  3.000
 TWO  H2   C4  C3  120.58  3.000
 TWO  H2   C4  C5  118.10  3.000
 TWO  C3   C4  C5  121.33  3.000
 TWO  C2   C3  O4  115.35  3.000
 TWO  O4   C3  C4  125.03  3.000
 TWO  C2   C3  C4  119.62  3.000
 TWO  C9   O4  C3  117.92  3.000
 TWO  H5   C9  H4  108.80  3.000
 TWO  H5   C9  H3  108.55  3.000
 TWO  H4   C9  H3  108.78  3.000
 TWO  H5   C9  O4  112.03  3.000
 TWO  H4   C9  O4  106.56  3.000
 TWO  H3   C9  O4  112.02  3.000
 TWO  C1   C2  O3  125.07  3.000
 TWO  O3   C2  C3  115.80  3.000
 TWO  C1   C2  C3  119.13  3.000
 TWO  C8   O3  C2  117.91  3.000
 TWO  H8   C8  H7  108.80  3.000
 TWO  H8   C8  H6  108.78  3.000
 TWO  H7   C8  H6  108.59  3.000
 TWO  H8   C8  O3  106.57  3.000
 TWO  H7   C8  O3  111.99  3.000
 TWO  H6   C8  O3  112.02  3.000
 TWO  H9   C1  C6  118.98  3.000
 TWO  H9   C1  C2  120.56  3.000
 TWO  C6   C1  C2  120.47  3.000
 TWO  H10  C6  C1  119.24  3.000
 TWO  H10  C6  C5  119.83  3.000
 TWO  C1   C6  C5  120.93  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
 TWO  CONST_01  C2   C1  C6  C5     0.00   0.0  0
 TWO  CONST_02  C2   C3  C4  C5     0.00   0.0  0
 TWO  CONST_03  C1   C6  C5  C4     0.00   0.0  0
 TWO  CONST_04  C1   C2  C3  C4     0.00   0.0  0
 TWO  CONST_05  C6   C5  C4  C3     0.00   0.0  0
 TWO  CONST_06  C6   C1  C2  C3     0.00   0.0  0
 TWO  CONST_07  C1   C6  C5  C7   180.00   0.0  0
 TWO  CONST_08  C3   C4  C5  C7   180.00   0.0  0
 TWO  CONST_09  O4   C3  C4  C5   180.00   0.0  0
 TWO  CONST_10  O3   C2  C3  C4   180.00   0.0  0
 TWO  CONST_11  C1   C2  C3  O4   180.00   0.0  0
 TWO  CONST_12  C6   C1  C2  O3   180.00   0.0  0
 TWO  CONST_13  H9   C1  C6  C5   180.00   0.0  0
 TWO  CONST_14  H10  C6  C5  C4   180.00   0.0  0
 TWO  CONST_15  H2   C4  C3  C2   180.00   0.0  0
 TWO  Var_01    C6   C5  C7  O1  -179.66  30.0  2
 TWO  Var_02    C2   C3  O4  C9  -179.55  30.0  2
 TWO  Var_03    C1   C2  O3  C8     0.92  30.0  2
 TWO  Var_04    H3   C9  O4  C3    60.66  30.0  3
 TWO  Var_05    H6   C8  O3  C2   -61.76  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
 TWO  plan-1  C7   0.020
 TWO  plan-1  C5   0.020
 TWO  plan-1  C4   0.020
 TWO  plan-1  C3   0.020
 TWO  plan-1  O4   0.020
 TWO  plan-1  C2   0.020
 TWO  plan-1  O3   0.020
 TWO  plan-1  C1   0.020
 TWO  plan-1  C6   0.020
 TWO  plan-1  H2   0.020
 TWO  plan-1  H9   0.020
 TWO  plan-1  H10  0.020
 TWO  plan-2  O1   0.020
 TWO  plan-2  C7   0.020
 TWO  plan-2  O2   0.020
 TWO  plan-2  C5   0.020

