# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:13:48 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  18  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  -0.303   0.0210   1.8239   0.0885
 GHM  C5  C  CR6    0  -0.038   0.9570   0.7912   0.0720
 GHM  C6  C  C      0   0.294   2.4292   1.1342   0.1989
 GHM  C7  C  CR6    0  -0.108   0.5008  -0.5274   0.0192
 GHM  C8  C  C      0   0.309   1.4604  -1.6961  -0.1203
 GHM  C9  C  CR16   0  -0.329  -0.8677  -0.7760   0.0088
 GHM  C3  C  CR16   0  -0.279  -1.3414   1.5630   0.0701
 GHM  C1  C  C      0   0.376  -3.2996  -0.0498  -0.0129
 GHM  C2  C  CR6    0  -0.089  -1.8095   0.2502   0.0237
 GHM  O1  O  O      0  -0.571  -3.6313  -1.2599  -0.0931
 GHM  O2  O  OC    -1  -0.754  -4.0861   0.9168   0.0054
 GHM  O3  O  O      0  -0.520   3.0640   0.5106   1.0715
 GHM  O4  O  OC    -1  -0.677   2.8719   2.0057  -0.5755
 GHM  O5  O  O      0  -0.389   2.3181  -1.5982  -1.0180
 GHM  O6  O  OC    -1  -0.666   1.2930  -2.6612   0.6547
 GHM  H1  H  HCR6   0   0.238   0.3645   2.8511   0.1292
 GHM  H2  H  HCR6   0   0.271  -1.2147  -1.8009  -0.0250
 GHM  H3  H  HCR6   0   0.236  -2.0482   2.3820   0.0917

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  deloc     1.245  0.020  1.245
 GHM  O3  C6  deloc     1.246  0.020  1.246
 GHM  C8  C7  single    1.519  0.020  1.519
 GHM  C8  O6  deloc     1.249  0.020  1.249
 GHM  C7  C9  aromatic  1.391  0.020  1.391
 GHM  C7  C5  aromatic  1.396  0.020  1.396
 GHM  C6  C5  single    1.517  0.020  1.517
 GHM  C6  O4  deloc     1.247  0.020  1.247
 GHM  C9  C2  aromatic  1.393  0.020  1.393
 GHM  O1  C1  deloc     1.257  0.020  1.257
 GHM  C5  C4  aromatic  1.394  0.020  1.394
 GHM  C2  C1  single    1.521  0.020  1.521
 GHM  C2  C3  aromatic  1.394  0.020  1.394
 GHM  C4  C3  aromatic  1.387  0.020  1.387
 GHM  C1  O2  deloc     1.246  0.020  1.246
 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

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  119.34  3.000
 GHM  H1  C4  C5  119.33  3.000
 GHM  C3  C4  C5  121.33  3.000
 GHM  C7  C5  C6  122.26  3.000
 GHM  C6  C5  C4  118.89  3.000
 GHM  C7  C5  C4  118.74  3.000
 GHM  O4  C6  O3  127.13  3.000
 GHM  O4  C6  C5  116.78  3.000
 GHM  O3  C6  C5  116.08  3.000
 GHM  C9  C7  C8  118.91  3.000
 GHM  C9  C7  C5  119.37  3.000
 GHM  C8  C7  C5  121.59  3.000
 GHM  O6  C8  O5  126.89  3.000
 GHM  O6  C8  C7  116.94  3.000
 GHM  O5  C8  C7  116.16  3.000
 GHM  H2  C9  C2  118.76  3.000
 GHM  H2  C9  C7  119.00  3.000
 GHM  C2  C9  C7  122.24  3.000
 GHM  H3  C3  C2  119.60  3.000
 GHM  H3  C3  C4  119.93  3.000
 GHM  C2  C3  C4  120.47  3.000
 GHM  O2  C1  O1  125.52  3.000
 GHM  O2  C1  C2  117.72  3.000
 GHM  O1  C1  C2  116.74  3.000
 GHM  C1  C2  C3  121.03  3.000
 GHM  C3  C2  C9  117.84  3.000
 GHM  C1  C2  C9  121.13  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  Var_01    O3  C6  C5  C4  128.73  30.0  2
 GHM  Var_02    O5  C8  C7  C5  -48.87  30.0  2
 GHM  Var_03    O1  C1  C2  C9   -1.85  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-3  C7  0.020
 GHM  plan-3  C8  0.020
 GHM  plan-3  O5  0.020
 GHM  plan-3  O6  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

