# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:34:02 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  18  15  .  2021-08-23  2021-08-23  
;
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  -0.066   0.9977  -0.0004   0.9744
 TMM  C2   C  CR16   0  -0.354   1.3459   0.0020  -0.3732
 TMM  C3   C  CR6    0  -0.066   0.3783  -0.0027  -1.3737
 TMM  C4   C  CR16   0  -0.356  -0.9634  -0.0103  -1.0030
 TMM  C5   C  CR6    0  -0.067  -1.3453  -0.0129   0.3357
 TMM  C6   C  CR16   0  -0.353  -0.3527  -0.0078   1.3116
 TMM  C1A  C  C      0   0.392   2.0697   0.0054   2.0556
 TMM  C3A  C  C      0   0.392   0.7817   0.0016  -2.8418
 TMM  C5A  C  C      0   0.392  -2.8170  -0.0214   0.7269
 TMM  O1A  O  O      0  -0.599   3.2569   0.0113   1.6725
 TMM  O2A  O  OC    -1  -0.599   1.6760   0.0038   3.2392
 TMM  O3A  O  O      0  -0.599   2.0043   0.0119  -3.0899
 TMM  O4A  O  OC    -1  -0.599  -0.1411  -0.0048  -3.6812
 TMM  O5A  O  O      0  -0.598  -3.6485  -0.0260  -0.2028
 TMM  O6A  O  OC    -1  -0.599  -3.0755  -0.0234   1.9474
 TMM  H2   H  HCR6   0   0.226   2.3912   0.0081  -0.6507
 TMM  H4   H  HCR6   0   0.227  -1.7248  -0.0143  -1.7708
 TMM  H6   H  HCR6   0   0.225  -0.6388  -0.0099   2.3546

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  1.392  0.020  1.392
 TMM  C1   C6   aromatic  1.392  0.020  1.392
 TMM  C1   C1A  single    1.523  0.020  1.523
 TMM  C2   C3   aromatic  1.392  0.020  1.392
 TMM  C2   H2   single    0.930  0.020  1.080
 TMM  C3   C4   aromatic  1.392  0.020  1.392
 TMM  C3   C3A  single    1.523  0.020  1.523
 TMM  C4   C5   aromatic  1.392  0.020  1.392
 TMM  C4   H4   single    0.930  0.020  1.080
 TMM  C5   C6   aromatic  1.392  0.020  1.392
 TMM  C5   C5A  single    1.523  0.020  1.523
 TMM  C6   H6   single    0.930  0.020  1.080
 TMM  C1A  O1A  deloc     1.247  0.020  1.247
 TMM  C1A  O2A  deloc     1.247  0.020  1.247
 TMM  C3A  O3A  deloc     1.248  0.020  1.248
 TMM  C3A  O4A  deloc     1.248  0.020  1.248
 TMM  C5A  O5A  deloc     1.247  0.020  1.247
 TMM  C5A  O6A  deloc     1.248  0.020  1.248

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   120.73  3.000
 TMM  C1A  C1   C2   120.76  3.000
 TMM  C6   C1   C2   118.51  3.000
 TMM  H2   C2   C3   119.18  3.000
 TMM  H2   C2   C1   119.36  3.000
 TMM  C3   C2   C1   121.47  3.000
 TMM  C3A  C3   C4   120.81  3.000
 TMM  C3A  C3   C2   120.59  3.000
 TMM  C4   C3   C2   118.60  3.000
 TMM  H4   C4   C5   119.32  3.000
 TMM  H4   C4   C3   119.31  3.000
 TMM  C5   C4   C3   121.37  3.000
 TMM  C5A  C5   C6   120.60  3.000
 TMM  C5A  C5   C4   120.81  3.000
 TMM  C6   C5   C4   118.59  3.000
 TMM  H6   C6   C5   119.17  3.000
 TMM  H6   C6   C1   119.36  3.000
 TMM  C5   C6   C1   121.47  3.000
 TMM  O2A  C1A  O1A  126.28  3.000
 TMM  O2A  C1A  C1   116.85  3.000
 TMM  O1A  C1A  C1   116.87  3.000
 TMM  O4A  C3A  O3A  126.24  3.000
 TMM  O4A  C3A  C3   116.92  3.000
 TMM  O3A  C3A  C3   116.84  3.000
 TMM  O6A  C5A  O5A  126.24  3.000
 TMM  O6A  C5A  C5   116.84  3.000
 TMM  O5A  C5A  C5   116.92  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  Var_01    O1A  C1A  C1  C2   -0.06  30.0  2
 TMM  Var_02    O3A  C3A  C3  C2   -0.13  30.0  2
 TMM  Var_03    O5A  C5A  C5  C4    0.01  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-3  C3   0.020
 TMM  plan-3  C3A  0.020
 TMM  plan-3  O3A  0.020
 TMM  plan-3  O4A  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

