# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:30:55 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: benzene-1,2,3-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(C(O)=O)c1C(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
 3GQ  3GQ  'benzene-1,2,3-tricarboxylic acid'  ligand  21  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3GQ
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
 3GQ  OAC  O  OH1   0  -0.581  -0.0604  -2.1188   1.1306
 3GQ  CAL  C  C     0   0.464  -0.0287  -1.5712  -0.0685
 3GQ  OAF  O  O     0  -0.426  -0.0045  -2.1653  -1.1120
 3GQ  CAO  C  CR6   0   0.024  -0.0225  -0.0650   0.0086
 3GQ  CAM  C  CR6   0  -0.081  -1.2251   0.6484   0.0086
 3GQ  CAJ  C  C     0   0.553  -2.5212  -0.0828   0.0073
 3GQ  OAD  O  O     0  -0.429  -2.6099  -1.2854   0.0131
 3GQ  OAA  O  OH1   0  -0.588  -3.5664   0.7260   0.0003
 3GQ  CAH  C  CR16  0  -0.249  -1.2070   2.0420   0.0164
 3GQ  CAG  C  CR16  0  -0.224  -0.0079   2.7293   0.0204
 3GQ  CAI  C  CR16  0  -0.249   1.1841   2.0295   0.0187
 3GQ  CAN  C  CR6   0  -0.081   1.1876   0.6359   0.0136
 3GQ  CAK  C  C     0   0.551   2.4759  -0.1087   0.0313
 3GQ  OAE  O  OH1   0  -0.588   3.5287   0.6851  -0.0592
 3GQ  OAB  O  O     0  -0.429   2.5525  -1.3088   0.1215
 3GQ  H1   H  HOH1  0   0.488  -0.0641  -3.0857   1.0570
 3GQ  H2   H  HOH1  0   0.495  -4.3868   0.2101   0.0033
 3GQ  H3   H  HCR6  0   0.287  -2.1315   2.6008   0.0190
 3GQ  H4   H  HCR6  0   0.283  -0.0022   3.8099   0.0266
 3GQ  H5   H  HCR6  0   0.287   2.1146   2.5784   0.0256
 3GQ  H6   H  HOH1  0   0.495   4.3438   0.1612  -0.0354

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
 3GQ  OAB  CAK  double    1.206  0.020  1.206
 3GQ  CAK  CAN  single    1.488  0.020  1.488
 3GQ  CAK  OAE  single    1.322  0.020  1.322
 3GQ  CAI  CAN  aromatic  1.394  0.020  1.394
 3GQ  CAI  CAG  aromatic  1.382  0.020  1.382
 3GQ  CAN  CAO  aromatic  1.398  0.020  1.398
 3GQ  CAG  CAH  aromatic  1.382  0.020  1.382
 3GQ  OAF  CAL  double    1.201  0.020  1.201
 3GQ  CAO  CAL  single    1.508  0.020  1.508
 3GQ  CAO  CAM  aromatic  1.398  0.020  1.398
 3GQ  CAH  CAM  aromatic  1.394  0.020  1.394
 3GQ  CAL  OAC  single    1.319  0.020  1.319
 3GQ  CAM  CAJ  single    1.488  0.020  1.488
 3GQ  OAD  CAJ  double    1.206  0.020  1.206
 3GQ  CAJ  OAA  single    1.322  0.020  1.322
 3GQ  OAC  H1   single    0.850  0.020  0.980
 3GQ  OAA  H2   single    0.850  0.020  0.980
 3GQ  CAH  H3   single    0.930  0.020  1.080
 3GQ  CAG  H4   single    0.930  0.020  1.080
 3GQ  CAI  H5   single    0.930  0.020  1.080
 3GQ  OAE  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
 3GQ  H1   OAC  CAL  110.19  3.000
 3GQ  CAO  CAL  OAF  122.57  3.000
 3GQ  CAO  CAL  OAC  111.62  3.000
 3GQ  OAF  CAL  OAC  125.82  3.000
 3GQ  CAN  CAO  CAM  119.24  3.000
 3GQ  CAM  CAO  CAL  120.40  3.000
 3GQ  CAN  CAO  CAL  120.29  3.000
 3GQ  CAH  CAM  CAJ  120.17  3.000
 3GQ  CAJ  CAM  CAO  119.89  3.000
 3GQ  CAH  CAM  CAO  119.93  3.000
 3GQ  OAA  CAJ  OAD  123.52  3.000
 3GQ  OAA  CAJ  CAM  112.83  3.000
 3GQ  OAD  CAJ  CAM  123.65  3.000
 3GQ  H2   OAA  CAJ  110.10  3.000
 3GQ  H3   CAH  CAG  119.03  3.000
 3GQ  H3   CAH  CAM  120.41  3.000
 3GQ  CAG  CAH  CAM  120.56  3.000
 3GQ  H4   CAG  CAI  120.12  3.000
 3GQ  H4   CAG  CAH  120.12  3.000
 3GQ  CAI  CAG  CAH  119.76  3.000
 3GQ  H5   CAI  CAN  120.39  3.000
 3GQ  H5   CAI  CAG  119.04  3.000
 3GQ  CAN  CAI  CAG  120.56  3.000
 3GQ  CAK  CAN  CAI  120.17  3.000
 3GQ  CAI  CAN  CAO  119.94  3.000
 3GQ  CAK  CAN  CAO  119.89  3.000
 3GQ  OAB  CAK  OAE  123.52  3.000
 3GQ  OAE  CAK  CAN  112.84  3.000
 3GQ  OAB  CAK  CAN  123.63  3.000
 3GQ  H6   OAE  CAK  110.10  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
 3GQ  CONST_01  CAG  CAI  CAN  CAO    0.00   0.0  0
 3GQ  CONST_02  CAG  CAH  CAM  CAO    0.00   0.0  0
 3GQ  CONST_03  CAI  CAN  CAO  CAM    0.00   0.0  0
 3GQ  CONST_04  CAI  CAG  CAH  CAM    0.00   0.0  0
 3GQ  CONST_05  CAN  CAI  CAG  CAH    0.00   0.0  0
 3GQ  CONST_06  CAN  CAO  CAM  CAH    0.00   0.0  0
 3GQ  CONST_07  CAI  CAN  CAO  CAL  180.00   0.0  0
 3GQ  CONST_08  CAH  CAM  CAO  CAL  180.00   0.0  0
 3GQ  CONST_09  CAK  CAN  CAO  CAM  180.00   0.0  0
 3GQ  CONST_10  CAN  CAO  CAM  CAJ  180.00   0.0  0
 3GQ  CONST_11  CAG  CAH  CAM  CAJ  180.00   0.0  0
 3GQ  CONST_12  CAK  CAN  CAI  CAG  180.00   0.0  0
 3GQ  CONST_13  H5   CAI  CAN  CAO  180.00   0.0  0
 3GQ  CONST_14  H3   CAH  CAM  CAO  180.00   0.0  0
 3GQ  CONST_15  H4   CAG  CAH  CAM  180.00   0.0  0
 3GQ  CONST_16  H1   OAC  CAL  CAO  180.00   0.0  0
 3GQ  CONST_17  H2   OAA  CAJ  CAM  180.00   0.0  0
 3GQ  CONST_18  H6   OAE  CAK  CAN  180.00   0.0  0
 3GQ  Var_01    CAN  CAO  CAL  OAC   92.85  30.0  2
 3GQ  Var_02    OAB  CAK  CAN  CAO   -4.55  30.0  2
 3GQ  Var_03    OAD  CAJ  CAM  CAO    0.40  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
 3GQ  plan-1  CAL  0.020
 3GQ  plan-1  CAO  0.020
 3GQ  plan-1  CAM  0.020
 3GQ  plan-1  CAJ  0.020
 3GQ  plan-1  CAH  0.020
 3GQ  plan-1  CAG  0.020
 3GQ  plan-1  CAI  0.020
 3GQ  plan-1  CAN  0.020
 3GQ  plan-1  CAK  0.020
 3GQ  plan-1  H3   0.020
 3GQ  plan-1  H4   0.020
 3GQ  plan-1  H5   0.020
 3GQ  plan-2  OAC  0.020
 3GQ  plan-2  CAL  0.020
 3GQ  plan-2  OAF  0.020
 3GQ  plan-2  CAO  0.020
 3GQ  plan-2  H1   0.020
 3GQ  plan-3  CAM  0.020
 3GQ  plan-3  CAJ  0.020
 3GQ  plan-3  OAD  0.020
 3GQ  plan-3  OAA  0.020
 3GQ  plan-3  H2   0.020
 3GQ  plan-4  CAN  0.020
 3GQ  plan-4  CAK  0.020
 3GQ  plan-4  OAE  0.020
 3GQ  plan-4  OAB  0.020
 3GQ  plan-4  H6   0.020

