# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:26:39 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 5-methoxybenzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(c1)C(O)=O)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
 1WB  1WB  '5-methoxybenzene-1,3-dicarboxylic acid'  ligand  22  14  .  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_1WB
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
 1WB  C1   C  CR6   0  -0.050  -1.3383   0.1177   0.0171
 1WB  CO1  C  CR16  0  -0.309  -0.3673   1.1147   0.0111
 1WB  CO2  C  CR16  0  -0.353  -0.9685  -1.2191   0.0232
 1WB  CM1  C  CR6   0  -0.046   0.9722   0.7623   0.0119
 1WB  CM2  C  CR6   0   0.443   0.3813  -1.5729   0.0235
 1WB  OM   O  O2    0  -0.468   0.6435  -2.8888   0.0287
 1WB  CZ   C  CR16  0  -0.394   1.3546  -0.5801   0.0182
 1WB  CC   C  C     0   0.549  -2.7660   0.5351   0.0163
 1WB  CV   C  CH3   0  -0.444   1.9944  -3.3121   0.0285
 1WB  O1   O  O     0  -0.432  -3.1211   1.6885   0.0095
 1WB  O2   O  OH1   0  -0.591  -3.6053  -0.4879   0.0242
 1WB  CCC  C  C     0   0.548   1.9801   1.8564   0.0068
 1WB  O11  O  OH1   0  -0.592   3.2266   1.4111   0.0094
 1WB  O22  O  O     0  -0.433   1.6920   3.0282   0.0014
 1WB  H1   H  HCR6  0   0.271  -0.6585   2.1555   0.0062
 1WB  H2   H  HCR6  0   0.285  -1.7088  -2.0080   0.0270
 1WB  H3   H  HCR6  0   0.300   2.4041  -0.8381   0.0194
 1WB  H4   H  HCH3  0   0.266   1.9763  -4.3987   0.0310
 1WB  H5   H  HCH3  0   0.234   2.5266  -2.9696  -0.8623
 1WB  H6   H  HCH3  0   0.234   2.5280  -2.9658   0.9171
 1WB  H7   H  HOH1  0   0.491  -4.5204  -0.1692   0.0255
 1WB  H8   H  HOH1  0   0.491   3.8470   2.1555   0.0072

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
 1WB  O1   CC   double    1.207  0.020  1.207
 1WB  O22  CCC  double    1.207  0.020  1.207
 1WB  CC   C1   single    1.487  0.020  1.487
 1WB  CC   O2   single    1.323  0.020  1.323
 1WB  CO1  C1   aromatic  1.392  0.020  1.392
 1WB  CO1  CM1  aromatic  1.385  0.020  1.385
 1WB  CCC  O11  single    1.324  0.020  1.324
 1WB  CCC  CM1  single    1.488  0.020  1.488
 1WB  C1   CO2  aromatic  1.387  0.020  1.387
 1WB  CM1  CZ   aromatic  1.396  0.020  1.396
 1WB  CO2  CM2  aromatic  1.395  0.020  1.395
 1WB  CZ   CM2  aromatic  1.390  0.020  1.390
 1WB  CM2  OM   single    1.342  0.020  1.342
 1WB  OM   CV   single    1.416  0.020  1.416
 1WB  CO1  H1   single    0.930  0.020  1.080
 1WB  CO2  H2   single    0.930  0.020  1.080
 1WB  CZ   H3   single    0.930  0.020  1.080
 1WB  CV   H4   single    0.970  0.020  1.090
 1WB  CV   H5   single    0.970  0.020  1.090
 1WB  CV   H6   single    0.970  0.020  1.090
 1WB  O2   H7   single    0.850  0.020  0.980
 1WB  O11  H8   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
 1WB  CC   C1   CO2  121.76  3.000
 1WB  CO2  C1   CO1  120.30  3.000
 1WB  CC   C1   CO1  117.94  3.000
 1WB  H1   CO1  CM1  120.37  3.000
 1WB  H1   CO1  C1   120.13  3.000
 1WB  CM1  CO1  C1   119.50  3.000
 1WB  H2   CO2  CM2  118.49  3.000
 1WB  H2   CO2  C1   121.36  3.000
 1WB  CM2  CO2  C1   120.15  3.000
 1WB  CCC  CM1  CZ   121.45  3.000
 1WB  CZ   CM1  CO1  120.64  3.000
 1WB  CCC  CM1  CO1  117.91  3.000
 1WB  CZ   CM2  OM   124.30  3.000
 1WB  OM   CM2  CO2  115.96  3.000
 1WB  CZ   CM2  CO2  119.74  3.000
 1WB  CV   OM   CM2  118.67  3.000
 1WB  H3   CZ   CM2  120.62  3.000
 1WB  H3   CZ   CM1  119.71  3.000
 1WB  CM2  CZ   CM1  119.67  3.000
 1WB  O2   CC   O1   123.52  3.000
 1WB  O2   CC   C1   113.07  3.000
 1WB  O1   CC   C1   123.42  3.000
 1WB  H6   CV   H5   109.00  3.000
 1WB  H6   CV   H4   108.86  3.000
 1WB  H5   CV   H4   108.87  3.000
 1WB  H6   CV   OM   111.78  3.000
 1WB  H5   CV   OM   111.79  3.000
 1WB  H4   CV   OM   106.45  3.000
 1WB  H7   O2   CC   110.16  3.000
 1WB  O22  CCC  O11  123.47  3.000
 1WB  O11  CCC  CM1  112.99  3.000
 1WB  O22  CCC  CM1  123.53  3.000
 1WB  H8   O11  CCC  110.15  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
 1WB  CONST_01  CZ   CM1  CO1  C1      0.00   0.0  0
 1WB  CONST_02  CZ   CM2  CO2  C1      0.00   0.0  0
 1WB  CONST_03  CM2  CO2  C1   CO1     0.00   0.0  0
 1WB  CONST_04  CM2  CZ   CM1  CO1     0.00   0.0  0
 1WB  CONST_05  CM1  CO1  C1   CO2     0.00   0.0  0
 1WB  CONST_06  CM1  CZ   CM2  CO2     0.00   0.0  0
 1WB  CONST_07  CCC  CM1  CO1  C1    180.00   0.0  0
 1WB  CONST_08  OM   CM2  CO2  C1    180.00   0.0  0
 1WB  CONST_09  CC   C1   CO1  CM1   180.00   0.0  0
 1WB  CONST_10  OM   CM2  CZ   CM1   180.00   0.0  0
 1WB  CONST_11  CC   C1   CO2  CM2   180.00   0.0  0
 1WB  CONST_12  CCC  CM1  CZ   CM2   180.00   0.0  0
 1WB  CONST_13  H2   CO2  C1   CO1   180.00   0.0  0
 1WB  CONST_14  H3   CZ   CM1  CO1   180.00   0.0  0
 1WB  CONST_15  H1   CO1  C1   CO2   180.00   0.0  0
 1WB  CONST_16  H7   O2   CC   C1    180.00   0.0  0
 1WB  CONST_17  H8   O11  CCC  CM1   180.00   0.0  0
 1WB  Var_01    O1   CC   C1   CO1     0.07  30.0  3
 1WB  Var_02    O22  CCC  CM1  CO1    -0.03  30.0  2
 1WB  Var_03    H4   CV   OM   CM2  -179.88  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
 1WB  plan-1  C1   0.020
 1WB  plan-1  CO1  0.020
 1WB  plan-1  CO2  0.020
 1WB  plan-1  CM1  0.020
 1WB  plan-1  CM2  0.020
 1WB  plan-1  OM   0.020
 1WB  plan-1  CZ   0.020
 1WB  plan-1  CC   0.020
 1WB  plan-1  CCC  0.020
 1WB  plan-1  H1   0.020
 1WB  plan-1  H2   0.020
 1WB  plan-1  H3   0.020
 1WB  plan-2  C1   0.020
 1WB  plan-2  CC   0.020
 1WB  plan-2  O1   0.020
 1WB  plan-2  O2   0.020
 1WB  plan-2  H7   0.020
 1WB  plan-3  CM1  0.020
 1WB  plan-3  CCC  0.020
 1WB  plan-3  O11  0.020
 1WB  plan-3  O22  0.020
 1WB  plan-3  H8   0.020

