# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 10:38:52 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: benzene-1,2,4,5-tetracarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(C(O)=O)c(cc1C(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
 PMA  PMA  'benzene-1,2,4,5-tetracarboxylic acid'  ligand  24  18  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PMA
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
 PMA  C1   C  CR6   0   0.019   0.7292  -0.1795   1.1841
 PMA  C2   C  CR6   0  -0.035  -0.6522   0.0070   1.1847
 PMA  C3   C  CR16  0  -0.276   1.4116  -0.2752  -0.0190
 PMA  C4   C  CR6   0  -0.035  -0.6451   0.0270  -1.2301
 PMA  C5   C  CR6   0   0.019   0.7365  -0.1590  -1.2243
 PMA  C6   C  CR16  0  -0.276  -1.3286   0.1086  -0.0240
 PMA  C7   C  C     0   0.534  -1.3756   0.0400  -2.5261
 PMA  C8   C  C     0   0.469   1.5622  -0.2271  -2.4728
 PMA  C9   C  C     0   0.469   1.5477  -0.2694   2.4362
 PMA  C10  C  C     0   0.534  -1.3903  -0.0003   2.4763
 PMA  O1   O  O     0  -0.417   2.1549  -1.2584   2.7486
 PMA  O2   O  OH1   0  -0.575   1.5909   0.8871   3.0683
 PMA  O3   O  O     0  -0.425  -0.9271  -0.4652   3.4876
 PMA  O4   O  OH1   0  -0.582  -2.5919   0.5356   2.3834
 PMA  O5   O  O     0  -0.425  -0.9063  -0.4093  -3.5416
 PMA  O6   O  OH1   0  -0.582  -2.5778   0.5742  -2.4317
 PMA  O7   O  O     0  -0.417   2.1743  -1.2092  -2.7973
 PMA  O8   O  OH1   0  -0.575   1.6052   0.9391  -3.0871
 PMA  H3   H  HCR6  0   0.300   2.4856  -0.4096  -0.0170
 PMA  H6   H  HCR6  0   0.294  -2.4031   0.2214  -0.0263
 PMA  HO2  H  HOH1  0   0.494   2.1309   0.8172   3.8716
 PMA  HO4  H  HOH1  0   0.497  -3.0529   0.4846   3.2348
 PMA  HO6  H  HOH1  0   0.497  -3.0344   0.5368  -3.2865
 PMA  HO8  H  HOH1  0   0.494   2.1485   0.8816  -3.8890

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
 PMA  C1   C2   aromatic  1.394  0.020  1.394
 PMA  C1   C3   aromatic  1.386  0.020  1.386
 PMA  C1   C9   single    1.499  0.020  1.499
 PMA  C2   C6   aromatic  1.389  0.020  1.389
 PMA  C2   C10  single    1.488  0.020  1.488
 PMA  C3   C5   aromatic  1.386  0.020  1.386
 PMA  C3   H3   single    0.930  0.020  1.080
 PMA  C4   C5   aromatic  1.394  0.020  1.394
 PMA  C4   C6   aromatic  1.389  0.020  1.389
 PMA  C4   C7   single    1.488  0.020  1.488
 PMA  C5   C8   single    1.498  0.020  1.498
 PMA  C6   H6   single    0.930  0.020  1.080
 PMA  C7   O5   double    1.205  0.020  1.205
 PMA  C7   O6   single    1.319  0.020  1.319
 PMA  C8   O7   double    1.202  0.020  1.202
 PMA  C8   O8   single    1.319  0.020  1.319
 PMA  C9   O1   double    1.202  0.020  1.202
 PMA  C9   O2   single    1.319  0.020  1.319
 PMA  C10  O3   double    1.206  0.020  1.206
 PMA  C10  O4   single    1.319  0.020  1.319
 PMA  O2   HO2  single    0.850  0.020  0.980
 PMA  O4   HO4  single    0.850  0.020  0.980
 PMA  O6   HO6  single    0.850  0.020  0.980
 PMA  O8   HO8  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
 PMA  C9   C1   C3   116.88  3.000
 PMA  C9   C1   C2   123.30  3.000
 PMA  C3   C1   C2   119.82  3.000
 PMA  C10  C2   C6   120.96  3.000
 PMA  C10  C2   C1   119.43  3.000
 PMA  C6   C2   C1   119.48  3.000
 PMA  H3   C3   C5   119.68  3.000
 PMA  H3   C3   C1   119.70  3.000
 PMA  C5   C3   C1   120.59  3.000
 PMA  C7   C4   C6   120.96  3.000
 PMA  C7   C4   C5   119.44  3.000
 PMA  C6   C4   C5   119.47  3.000
 PMA  C8   C5   C4   123.28  3.000
 PMA  C8   C5   C3   116.89  3.000
 PMA  C4   C5   C3   119.83  3.000
 PMA  H6   C6   C4   119.59  3.000
 PMA  H6   C6   C2   119.59  3.000
 PMA  C4   C6   C2   120.79  3.000
 PMA  O6   C7   O5   124.47  3.000
 PMA  O6   C7   C4   112.88  3.000
 PMA  O5   C7   C4   122.65  3.000
 PMA  O8   C8   O7   125.47  3.000
 PMA  O8   C8   C5   111.46  3.000
 PMA  O7   C8   C5   122.87  3.000
 PMA  O2   C9   O1   125.49  3.000
 PMA  O2   C9   C1   111.45  3.000
 PMA  O1   C9   C1   122.86  3.000
 PMA  O4   C10  O3   124.46  3.000
 PMA  O4   C10  C2   112.88  3.000
 PMA  O3   C10  C2   122.65  3.000
 PMA  HO2  O2   C9   110.60  3.000
 PMA  HO4  O4   C10  110.48  3.000
 PMA  HO6  O6   C7   110.51  3.000
 PMA  HO8  O8   C8   110.54  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
 PMA  CONST_01  C4   C6   C2   C1    0.00   0.0  0
 PMA  CONST_02  C4   C5   C3   C1    0.00   0.0  0
 PMA  CONST_03  C5   C3   C1   C2    0.00   0.0  0
 PMA  CONST_04  C5   C4   C6   C2    0.00   0.0  0
 PMA  CONST_05  C6   C2   C1   C3    0.00   0.0  0
 PMA  CONST_06  C6   C4   C5   C3    0.00   0.0  0
 PMA  CONST_07  C8   C5   C3   C1  180.00   0.0  0
 PMA  CONST_08  C7   C4   C6   C2  180.00   0.0  0
 PMA  CONST_09  C10  C2   C1   C3  180.00   0.0  0
 PMA  CONST_10  C7   C4   C5   C3  180.00   0.0  0
 PMA  CONST_11  C10  C2   C6   C4  180.00   0.0  0
 PMA  CONST_12  C9   C1   C3   C5  180.00   0.0  0
 PMA  CONST_13  C9   C1   C2   C6  180.00   0.0  0
 PMA  CONST_14  C8   C5   C4   C6  180.00   0.0  0
 PMA  CONST_15  H6   C6   C2   C1  180.00   0.0  0
 PMA  CONST_16  H3   C3   C1   C2  180.00   0.0  0
 PMA  CONST_17  HO2  O2   C9   C1  180.00   0.0  0
 PMA  CONST_18  HO4  O4   C10  C2  180.00   0.0  0
 PMA  CONST_19  HO6  O6   C7   C4  180.00   0.0  0
 PMA  CONST_20  HO8  O8   C8   C5  180.00   0.0  0
 PMA  Var_01    O3   C10  C2   C1  -18.07  30.0  2
 PMA  Var_02    O1   C9   C1   C2  116.46  30.0  2
 PMA  Var_03    O7   C8   C5   C3   64.10  30.0  2
 PMA  Var_04    O5   C7   C4   C5   18.10  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
 PMA  plan-1  C1   0.020
 PMA  plan-1  C2   0.020
 PMA  plan-1  C3   0.020
 PMA  plan-1  C4   0.020
 PMA  plan-1  C5   0.020
 PMA  plan-1  C6   0.020
 PMA  plan-1  C7   0.020
 PMA  plan-1  C8   0.020
 PMA  plan-1  C9   0.020
 PMA  plan-1  C10  0.020
 PMA  plan-1  H3   0.020
 PMA  plan-1  H6   0.020
 PMA  plan-2  C4   0.020
 PMA  plan-2  C7   0.020
 PMA  plan-2  O5   0.020
 PMA  plan-2  O6   0.020
 PMA  plan-2  HO6  0.020
 PMA  plan-3  C5   0.020
 PMA  plan-3  C8   0.020
 PMA  plan-3  O7   0.020
 PMA  plan-3  O8   0.020
 PMA  plan-3  HO8  0.020
 PMA  plan-4  C1   0.020
 PMA  plan-4  C9   0.020
 PMA  plan-4  O1   0.020
 PMA  plan-4  O2   0.020
 PMA  plan-4  HO2  0.020
 PMA  plan-5  C2   0.020
 PMA  plan-5  C10  0.020
 PMA  plan-5  O3   0.020
 PMA  plan-5  O4   0.020
 PMA  plan-5  HO4  0.020

