# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:00:13 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: benzene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(C(O)=O)c(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
 GHM  GHM  'benzene-1,2,4-tricarboxylic acid'  ligand  21  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GHM
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
 GHM  C4  C  CR16  0  -0.238   0.0045   1.8203   0.1357
 GHM  C5  C  CR6   0   0.007   0.9311   0.7895   0.0729
 GHM  C6  C  C     0   0.467   2.3779   1.1599   0.2007
 GHM  C7  C  CR6   0  -0.057   0.4927  -0.5330  -0.0180
 GHM  C8  C  C     0   0.543   1.4970  -1.6183  -0.1540
 GHM  C9  C  CR16  0  -0.274  -0.8695  -0.8023  -0.0330
 GHM  C3  C  CR16  0  -0.242  -1.3533   1.5460   0.1174
 GHM  C1  C  C     0   0.548  -3.2408  -0.1261   0.0148
 GHM  C2  C  CR6   0  -0.062  -1.7967   0.2300   0.0358
 GHM  O1  O  O     0  -0.429  -3.6444  -1.2601  -0.0646
 GHM  O2  O  OH1   0  -0.590  -4.0301   0.9316   0.0940
 GHM  O3  O  O     0  -0.420   2.9701   1.1187   1.2456
 GHM  O4  O  OH1   0  -0.576   2.8619   1.6317  -0.9325
 GHM  O5  O  O     0  -0.431   2.6668  -1.4038  -0.3588
 GHM  O6  O  OH1   0  -0.585   0.9760  -2.8258  -0.0398
 GHM  H1  H  HCR6  0   0.288   0.3365   2.8477   0.2064
 GHM  H2  H  HCR6  0   0.283  -1.2213  -1.8215  -0.1084
 GHM  H3  H  HCR6  0   0.286  -2.0521   2.3690   0.1677
 GHM  H4  H  HOH1  0   0.493  -4.9596   0.6577   0.0907
 GHM  H5  H  HOH1  0   0.492   3.7804   1.9212  -0.8131
 GHM  H6  H  HOH1  0   0.495   1.6599  -3.5011  -0.1658

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
 GHM  O5  C8  double    1.207  0.020  1.207
 GHM  O3  C6  double    1.202  0.020  1.202
 GHM  C8  C7  single    1.485  0.020  1.485
 GHM  C8  O6  single    1.320  0.020  1.320
 GHM  C7  C9  aromatic  1.389  0.020  1.389
 GHM  C7  C5  aromatic  1.396  0.020  1.396
 GHM  C6  C5  single    1.499  0.020  1.499
 GHM  C6  O4  single    1.319  0.020  1.319
 GHM  C9  C2  aromatic  1.389  0.020  1.389
 GHM  O1  C1  double    1.206  0.020  1.206
 GHM  C5  C4  aromatic  1.387  0.020  1.387
 GHM  C2  C1  single    1.487  0.020  1.487
 GHM  C2  C3  aromatic  1.391  0.020  1.391
 GHM  C4  C3  aromatic  1.385  0.020  1.385
 GHM  C1  O2  single    1.322  0.020  1.322
 GHM  C4  H1  single    0.930  0.020  1.080
 GHM  C9  H2  single    0.930  0.020  1.080
 GHM  C3  H3  single    0.930  0.020  1.080
 GHM  O2  H4  single    0.850  0.020  0.980
 GHM  O4  H5  single    0.850  0.020  0.980
 GHM  O6  H6  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
 GHM  H1  C4  C3  119.31  3.000
 GHM  H1  C4  C5  120.23  3.000
 GHM  C3  C4  C5  120.46  3.000
 GHM  C7  C5  C6  122.86  3.000
 GHM  C6  C5  C4  117.20  3.000
 GHM  C7  C5  C4  119.80  3.000
 GHM  O4  C6  O3  125.32  3.000
 GHM  O4  C6  C5  111.67  3.000
 GHM  O3  C6  C5  122.77  3.000
 GHM  C9  C7  C8  121.38  3.000
 GHM  C9  C7  C5  119.49  3.000
 GHM  C8  C7  C5  119.07  3.000
 GHM  O6  C8  O5  124.05  3.000
 GHM  O6  C8  C7  113.19  3.000
 GHM  O5  C8  C7  122.77  3.000
 GHM  H2  C9  C2  119.14  3.000
 GHM  H2  C9  C7  120.19  3.000
 GHM  C2  C9  C7  120.67  3.000
 GHM  H3  C3  C2  121.13  3.000
 GHM  H3  C3  C4  118.84  3.000
 GHM  C2  C3  C4  120.03  3.000
 GHM  O2  C1  O1  123.80  3.000
 GHM  O2  C1  C2  112.78  3.000
 GHM  O1  C1  C2  123.42  3.000
 GHM  C1  C2  C3  122.46  3.000
 GHM  C3  C2  C9  119.54  3.000
 GHM  C1  C2  C9  118.00  3.000
 GHM  H4  O2  C1  110.26  3.000
 GHM  H5  O4  C6  110.38  3.000
 GHM  H6  O6  C8  110.33  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
 GHM  CONST_01  C9  C7  C5  C4    0.00   0.0  0
 GHM  CONST_02  C9  C2  C3  C4    0.00   0.0  0
 GHM  CONST_03  C2  C9  C7  C5    0.00   0.0  0
 GHM  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 GHM  CONST_05  C3  C2  C9  C7    0.00   0.0  0
 GHM  CONST_06  C3  C4  C5  C7    0.00   0.0  0
 GHM  CONST_07  C8  C7  C5  C4  180.00   0.0  0
 GHM  CONST_08  C1  C2  C3  C4  180.00   0.0  0
 GHM  CONST_09  C9  C7  C5  C6  180.00   0.0  0
 GHM  CONST_10  C3  C4  C5  C6  180.00   0.0  0
 GHM  CONST_11  C1  C2  C9  C7  180.00   0.0  0
 GHM  CONST_12  C2  C9  C7  C8  180.00   0.0  0
 GHM  CONST_13  H2  C9  C7  C5  180.00   0.0  0
 GHM  CONST_14  H3  C3  C4  C5  180.00   0.0  0
 GHM  CONST_15  H1  C4  C5  C7  180.00   0.0  0
 GHM  CONST_16  H5  O4  C6  C5  180.00   0.0  0
 GHM  CONST_17  H6  O6  C8  C7  180.00   0.0  0
 GHM  CONST_18  H4  O2  C1  C2  180.00   0.0  0
 GHM  Var_01    O3  C6  C5  C4   95.21  30.0  2
 GHM  Var_02    O5  C8  C7  C5   -9.61  30.0  2
 GHM  Var_03    O1  C1  C2  C9   -0.35  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
 GHM  plan-1  C4  0.020
 GHM  plan-1  C5  0.020
 GHM  plan-1  C6  0.020
 GHM  plan-1  C7  0.020
 GHM  plan-1  C8  0.020
 GHM  plan-1  C9  0.020
 GHM  plan-1  C3  0.020
 GHM  plan-1  C1  0.020
 GHM  plan-1  C2  0.020
 GHM  plan-1  H1  0.020
 GHM  plan-1  H2  0.020
 GHM  plan-1  H3  0.020
 GHM  plan-2  C5  0.020
 GHM  plan-2  C6  0.020
 GHM  plan-2  O3  0.020
 GHM  plan-2  O4  0.020
 GHM  plan-2  H5  0.020
 GHM  plan-3  C7  0.020
 GHM  plan-3  C8  0.020
 GHM  plan-3  O5  0.020
 GHM  plan-3  O6  0.020
 GHM  plan-3  H6  0.020
 GHM  plan-4  C1  0.020
 GHM  plan-4  C2  0.020
 GHM  plan-4  O1  0.020
 GHM  plan-4  O2  0.020
 GHM  plan-4  H4  0.020

