# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:58:13 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: benzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)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
 8G0  8G0  'benzene-1,3-dicarboxylic acid'  ligand  16  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8G0
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
 8G0  O01  O  OC    -1  -0.620  -3.5904  -0.0433  -0.0697
 8G0  C02  C  C      0   0.360  -2.5343   0.6202  -0.0413
 8G0  O03  O  O      0  -0.621  -2.4362   1.8617  -0.1242
 8G0  C04  C  CR6    0  -0.102  -1.2322  -0.1673   0.0436
 8G0  C05  C  CR16   0  -0.307  -1.2183  -1.5653   0.0382
 8G0  C06  C  CR16   0  -0.176  -0.0092  -2.2604   0.0078
 8G0  C07  C  CR16   0  -0.285   1.2015  -1.5776  -0.0183
 8G0  C08  C  CR6    0  -0.027   1.2139  -0.1791   0.0369
 8G0  C09  C  C      0   0.323   2.5246   0.5880   0.0997
 8G0  O10  O  O      0  -0.517   2.4537   1.8308   0.0838
 8G0  O11  O  OC    -1  -0.768   3.5833  -0.0867   0.0255
 8G0  C12  C  CR16   0  -0.264  -0.0028   0.4927   0.0509
 8G0  H2   H  HCR6   0   0.265  -2.1477  -2.1183   0.0681
 8G0  H3   H  HCR6   0   0.251  -0.0298  -3.3455   0.0105
 8G0  H4   H  HCR6   0   0.243   2.1276  -2.1306  -0.0786
 8G0  H6   H  HCR6   0   0.244  -0.0024   1.5744   0.0672

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
 8G0  O10  C09  deloc     1.245  0.020  1.245
 8G0  O03  C02  deloc     1.248  0.020  1.248
 8G0  C09  C08  single    1.520  0.020  1.520
 8G0  C09  O11  deloc     1.258  0.020  1.258
 8G0  C12  C08  aromatic  1.390  0.020  1.390
 8G0  C12  C04  aromatic  1.395  0.020  1.395
 8G0  C08  C07  aromatic  1.400  0.020  1.400
 8G0  C02  C04  single    1.524  0.020  1.524
 8G0  C02  O01  deloc     1.248  0.020  1.248
 8G0  C04  C05  aromatic  1.398  0.020  1.398
 8G0  C07  C06  aromatic  1.390  0.020  1.390
 8G0  C05  C06  aromatic  1.395  0.020  1.395
 8G0  C05  H2   single    0.930  0.020  1.080
 8G0  C06  H3   single    0.930  0.020  1.080
 8G0  C07  H4   single    0.930  0.020  1.080
 8G0  C12  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
 8G0  C04  C02  O03  116.78  3.000
 8G0  C04  C02  O01  116.72  3.000
 8G0  O03  C02  O01  126.44  3.000
 8G0  C12  C04  C05  117.66  3.000
 8G0  C05  C04  C02  121.67  3.000
 8G0  C12  C04  C02  120.57  3.000
 8G0  H2   C05  C06  119.38  3.000
 8G0  H2   C05  C04  120.16  3.000
 8G0  C06  C05  C04  120.46  3.000
 8G0  H3   C06  C07  120.51  3.000
 8G0  H3   C06  C05  118.80  3.000
 8G0  C07  C06  C05  120.69  3.000
 8G0  H4   C07  C08  120.40  3.000
 8G0  H4   C07  C06  119.75  3.000
 8G0  C08  C07  C06  119.85  3.000
 8G0  C12  C08  C09  120.69  3.000
 8G0  C12  C08  C07  118.40  3.000
 8G0  C09  C08  C07  120.90  3.000
 8G0  O11  C09  O10  125.64  3.000
 8G0  O11  C09  C08  116.92  3.000
 8G0  O10  C09  C08  117.02  3.000
 8G0  H6   C12  C08  118.90  3.000
 8G0  H6   C12  C04  118.25  3.000
 8G0  C08  C12  C04  122.86  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
 8G0  CONST_01  C07  C08  C12  C04    0.00   0.0  0
 8G0  CONST_02  C07  C06  C05  C04    0.00   0.0  0
 8G0  CONST_03  C08  C12  C04  C05    0.00   0.0  0
 8G0  CONST_04  C08  C07  C06  C05    0.00   0.0  0
 8G0  CONST_05  C12  C08  C07  C06    0.00   0.0  0
 8G0  CONST_06  C12  C04  C05  C06    0.00   0.0  0
 8G0  CONST_07  C08  C12  C04  C02  180.00   0.0  0
 8G0  CONST_08  C06  C05  C04  C02  180.00   0.0  0
 8G0  CONST_09  C09  C08  C12  C04  180.00   0.0  0
 8G0  CONST_10  C09  C08  C07  C06  180.00   0.0  0
 8G0  CONST_11  H3   C06  C05  C04  180.00   0.0  0
 8G0  CONST_12  H6   C12  C04  C05  180.00   0.0  0
 8G0  CONST_13  H4   C07  C06  C05  180.00   0.0  0
 8G0  CONST_14  H2   C05  C06  C07  180.00   0.0  0
 8G0  Var_01    C12  C04  C02  O01  178.60  30.0  2
 8G0  Var_02    O10  C09  C08  C07  176.75  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
 8G0  plan-1  C02  0.020
 8G0  plan-1  C04  0.020
 8G0  plan-1  C05  0.020
 8G0  plan-1  C06  0.020
 8G0  plan-1  C07  0.020
 8G0  plan-1  C08  0.020
 8G0  plan-1  C09  0.020
 8G0  plan-1  C12  0.020
 8G0  plan-1  H2   0.020
 8G0  plan-1  H3   0.020
 8G0  plan-1  H4   0.020
 8G0  plan-1  H6   0.020
 8G0  plan-2  O01  0.020
 8G0  plan-2  C02  0.020
 8G0  plan-2  O03  0.020
 8G0  plan-2  C04  0.020
 8G0  plan-3  C08  0.020
 8G0  plan-3  C09  0.020
 8G0  plan-3  O10  0.020
 8G0  plan-3  O11  0.020

