# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:22:43 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  20  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 GRAND
;

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  C      0  -0.070  -1.3726   0.0511  -0.0080
 1WB  CO1  C  C1     0  -0.377  -0.4019   1.0516   0.0146
 1WB  CO2  C  C1     0  -0.401  -0.9731  -1.2772  -0.0240
 1WB  CM1  C  C      0  -0.069   0.9492   0.7343   0.0199
 1WB  CM2  C  C      0   0.416   0.3811  -1.6103  -0.0174
 1WB  OM   O  O2     0  -0.480   0.6671  -2.9336  -0.0325
 1WB  CZ   C  C1     0  -0.436   1.3408  -0.6051   0.0031
 1WB  CC   C  C      0   0.398  -2.8563   0.4040  -0.0131
 1WB  CV   C  CH3    0  -0.433   2.0223  -3.3254  -0.0240
 1WB  O1   O  O      0  -0.594  -3.1426   1.6167   0.0142
 1WB  O2   O  OC    -1  -0.595  -3.6608  -0.5478  -0.0441
 1WB  CCC  C  C      0   0.400   2.0088   1.8311   0.0444
 1WB  O11  O  OC    -1  -0.596   3.1996   1.4612   0.0369
 1WB  O22  O  O      0  -0.594   1.5978   3.0073   0.0698
 1WB  H1   H  H      0   0.226  -0.7066   2.0882   0.0295
 1WB  H2   H  H      0   0.244  -1.7156  -2.0650  -0.0406
 1WB  H3   H  H      0   0.262   2.3988  -0.8300   0.0073
 1WB  H4   H  HCH3   0   0.255   2.0331  -4.4131  -0.0336
 1WB  H5   H  HCH3   0   0.223   2.5610  -2.9626  -0.9039
 1WB  H6   H  HCH3   0   0.223   2.5453  -2.9781   0.8716

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   deloc     1.246  0.020  1.246
 1WB  O22  CCC  deloc     1.246  0.020  1.246
 1WB  CC   C1   single    1.525  0.020  1.525
 1WB  CC   O2   deloc     1.247  0.020  1.247
 1WB  CO1  C1   aromatic  1.394  0.020  1.394
 1WB  CO1  CM1  aromatic  1.388  0.020  1.388
 1WB  CCC  O11  deloc     1.247  0.020  1.247
 1WB  CCC  CM1  single    1.525  0.020  1.525
 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    1.354  0.020  1.354
 1WB  OM   CV   single    1.411  0.020  1.411
 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

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  120.11  3.000
 1WB  CO2  C1   CO1  119.13  3.000
 1WB  CC   C1   CO1  120.75  3.000
 1WB  H1   CO1  CM1  119.59  3.000
 1WB  H1   CO1  C1   119.49  3.000
 1WB  CM1  CO1  C1   120.92  3.000
 1WB  H2   CO2  CM2  119.49  3.000
 1WB  H2   CO2  C1   119.96  3.000
 1WB  CM2  CO2  C1   120.55  3.000
 1WB  CCC  CM1  CZ   119.70  3.000
 1WB  CZ   CM1  CO1  119.51  3.000
 1WB  CCC  CM1  CO1  120.79  3.000
 1WB  CZ   CM2  OM   124.13  3.000
 1WB  OM   CM2  CO2  116.01  3.000
 1WB  CZ   CM2  CO2  119.85  3.000
 1WB  CV   OM   CM2  118.32  3.000
 1WB  H3   CZ   CM2  121.67  3.000
 1WB  H3   CZ   CM1  118.29  3.000
 1WB  CM2  CZ   CM1  120.04  3.000
 1WB  O2   CC   O1   126.52  3.000
 1WB  O2   CC   C1   116.82  3.000
 1WB  O1   CC   C1   116.65  3.000
 1WB  H6   CV   H5   108.54  3.000
 1WB  H6   CV   H4   108.67  3.000
 1WB  H5   CV   H4   108.64  3.000
 1WB  H6   CV   OM   112.09  3.000
 1WB  H5   CV   OM   112.10  3.000
 1WB  H4   CV   OM   106.69  3.000
 1WB  O22  CCC  O11  126.52  3.000
 1WB  O11  CCC  CM1  116.74  3.000
 1WB  O22  CCC  CM1  116.74  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  Var_01    O1   CC   C1   CO1   -0.54  30.0  2
 1WB  Var_02    O22  CCC  CM1  CO1    0.55  30.0  2
 1WB  Var_03    H4   CV   OM   CM2  179.72  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-3  CM1  0.020
 1WB  plan-3  CCC  0.020
 1WB  plan-3  O11  0.020
 1WB  plan-3  O22  0.020

