# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 14:12:53 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: benzene-1,3,5-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(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
 TMM  TMM  'benzene-1,3,5-tricarboxylic acid'  ligand  21  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TMM
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
 TMM  C1   C  CR6   0  -0.045   0.9995  -0.0050   0.9719
 TMM  C2   C  CR16  0  -0.265   1.3511   0.0001  -0.3713
 TMM  C3   C  CR6   0  -0.044   0.3707   0.0006  -1.3554
 TMM  C4   C  CR16  0  -0.271  -0.9700  -0.0044  -0.9906
 TMM  C5   C  CR6   0  -0.045  -1.3281  -0.0099   0.3528
 TMM  C6   C  CR16  0  -0.274  -0.3436  -0.0101   1.3348
 TMM  C1A  C  C     0   0.554   2.0915  -0.0052   1.9821
 TMM  C3A  C  C     0   0.552   0.8068   0.0063  -2.7777
 TMM  C5A  C  C     0   0.556  -2.7775  -0.0153   0.6885
 TMM  O1A  O  O     0  -0.429   3.2625  -0.0047   1.6931
 TMM  O2A  O  OH1   0  -0.590   1.6399  -0.0062   3.2246
 TMM  O3A  O  O     0  -0.429   1.9648   0.0103  -3.1149
 TMM  O4A  O  OH1   0  -0.589  -0.2072   0.0066  -3.6259
 TMM  O5A  O  O     0  -0.429  -3.6507  -0.0141  -0.1436
 TMM  O6A  O  OH1   0  -0.590  -3.0033  -0.0213   1.9914
 TMM  H2   H  HCR6  0   0.284   2.3953   0.0042  -0.6538
 TMM  H4   H  HCR6  0   0.287  -1.7463  -0.0041  -1.7427
 TMM  H6   H  HCR6  0   0.287  -0.6217  -0.0147   2.3788
 TMM  HO2  H  HOH1  0   0.493   2.3796  -0.0076   3.8508
 TMM  HO4  H  HOH1  0   0.493   0.1183   0.0095  -4.5387
 TMM  HO6  H  HOH1  0   0.493  -3.9567  -0.0248   2.1660

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
 TMM  C1   C2   aromatic  1.388  0.020  1.388
 TMM  C1   C6   aromatic  1.391  0.020  1.391
 TMM  C1   C1A  single    1.488  0.020  1.488
 TMM  C2   C3   aromatic  1.389  0.020  1.389
 TMM  C2   H2   single    0.930  0.020  1.080
 TMM  C3   C4   aromatic  1.389  0.020  1.389
 TMM  C3   C3A  single    1.488  0.020  1.488
 TMM  C4   C5   aromatic  1.390  0.020  1.390
 TMM  C4   H4   single    0.930  0.020  1.080
 TMM  C5   C6   aromatic  1.391  0.020  1.391
 TMM  C5   C5A  single    1.488  0.020  1.488
 TMM  C6   H6   single    0.930  0.020  1.080
 TMM  C1A  O1A  double    1.206  0.020  1.206
 TMM  C1A  O2A  single    1.322  0.020  1.322
 TMM  C3A  O3A  double    1.206  0.020  1.206
 TMM  C3A  O4A  single    1.322  0.020  1.322
 TMM  C5A  O5A  double    1.206  0.020  1.206
 TMM  C5A  O6A  single    1.322  0.020  1.322
 TMM  O2A  HO2  single    0.850  0.020  0.980
 TMM  O4A  HO4  single    0.850  0.020  0.980
 TMM  O6A  HO6  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
 TMM  C1A  C1   C6   122.11  3.000
 TMM  C1A  C1   C2   118.10  3.000
 TMM  C6   C1   C2   119.79  3.000
 TMM  H2   C2   C3   119.75  3.000
 TMM  H2   C2   C1   119.81  3.000
 TMM  C3   C2   C1   120.44  3.000
 TMM  C3A  C3   C4   122.27  3.000
 TMM  C3A  C3   C2   118.06  3.000
 TMM  C4   C3   C2   119.67  3.000
 TMM  H4   C4   C5   119.16  3.000
 TMM  H4   C4   C3   120.68  3.000
 TMM  C5   C4   C3   120.15  3.000
 TMM  C5A  C5   C6   122.03  3.000
 TMM  C5A  C5   C4   117.97  3.000
 TMM  C6   C5   C4   120.00  3.000
 TMM  H6   C6   C5   120.01  3.000
 TMM  H6   C6   C1   120.04  3.000
 TMM  C5   C6   C1   119.95  3.000
 TMM  O2A  C1A  O1A  123.84  3.000
 TMM  O2A  C1A  C1   112.80  3.000
 TMM  O1A  C1A  C1   123.36  3.000
 TMM  O4A  C3A  O3A  123.85  3.000
 TMM  O4A  C3A  C3   112.87  3.000
 TMM  O3A  C3A  C3   123.28  3.000
 TMM  O6A  C5A  O5A  123.78  3.000
 TMM  O6A  C5A  C5   112.88  3.000
 TMM  O5A  C5A  C5   123.34  3.000
 TMM  HO2  O2A  C1A  110.27  3.000
 TMM  HO4  O4A  C3A  110.29  3.000
 TMM  HO6  O6A  C5A  110.21  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
 TMM  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 TMM  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 TMM  CONST_03  C5   C6   C1   C2    0.00   0.0  0
 TMM  CONST_04  C5   C4   C3   C2    0.00   0.0  0
 TMM  CONST_05  C6   C1   C2   C3    0.00   0.0  0
 TMM  CONST_06  C6   C5   C4   C3    0.00   0.0  0
 TMM  CONST_07  C3A  C3   C2   C1  180.00   0.0  0
 TMM  CONST_08  C5A  C5   C6   C1  180.00   0.0  0
 TMM  CONST_09  C1A  C1   C2   C3  180.00   0.0  0
 TMM  CONST_10  C5A  C5   C4   C3  180.00   0.0  0
 TMM  CONST_11  C3A  C3   C4   C5  180.00   0.0  0
 TMM  CONST_12  C1A  C1   C6   C5  180.00   0.0  0
 TMM  CONST_13  H6   C6   C1   C2  180.00   0.0  0
 TMM  CONST_14  H4   C4   C3   C2  180.00   0.0  0
 TMM  CONST_15  H2   C2   C3   C4  180.00   0.0  0
 TMM  CONST_16  HO2  O2A  C1A  C1  180.00   0.0  0
 TMM  CONST_17  HO4  O4A  C3A  C3  180.00   0.0  0
 TMM  CONST_18  HO6  O6A  C5A  C5  180.00   0.0  0
 TMM  Var_01    O1A  C1A  C1   C2   -0.20  30.0  2
 TMM  Var_02    O3A  C3A  C3   C2    0.02  30.0  2
 TMM  Var_03    O5A  C5A  C5   C4   -0.06  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
 TMM  plan-1  C1   0.020
 TMM  plan-1  C2   0.020
 TMM  plan-1  C3   0.020
 TMM  plan-1  C4   0.020
 TMM  plan-1  C5   0.020
 TMM  plan-1  C6   0.020
 TMM  plan-1  C1A  0.020
 TMM  plan-1  C3A  0.020
 TMM  plan-1  C5A  0.020
 TMM  plan-1  H2   0.020
 TMM  plan-1  H4   0.020
 TMM  plan-1  H6   0.020
 TMM  plan-2  C1   0.020
 TMM  plan-2  C1A  0.020
 TMM  plan-2  O1A  0.020
 TMM  plan-2  O2A  0.020
 TMM  plan-2  HO2  0.020
 TMM  plan-3  C3   0.020
 TMM  plan-3  C3A  0.020
 TMM  plan-3  O3A  0.020
 TMM  plan-3  O4A  0.020
 TMM  plan-3  HO4  0.020
 TMM  plan-4  C5   0.020
 TMM  plan-4  C5A  0.020
 TMM  plan-4  O5A  0.020
 TMM  plan-4  O6A  0.020
 TMM  plan-4  HO6  0.020

