# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:57:16 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  18  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  OC    -1  -0.778  -0.1370  -2.1642   1.0201
 3GQ  CAL  C  C      0   0.322   0.0071  -1.5895  -0.0725
 3GQ  OAF  O  O      0  -0.457   0.2101  -2.1057  -1.1845
 3GQ  CAO  C  CR6    0   0.069  -0.0020  -0.0628  -0.0331
 3GQ  CAM  C  CR6    0  -0.137  -1.2228   0.6383  -0.0105
 3GQ  CAJ  C  C      0   0.353  -2.5855  -0.0500  -0.0299
 3GQ  OAD  O  O      0  -0.491  -2.6393  -1.2058  -0.4675
 3GQ  OAA  O  OC    -1  -0.793  -3.5626   0.6405   0.3418
 3GQ  CAH  C  CR16   0  -0.307  -1.2176   2.0319   0.0125
 3GQ  CAG  C  CR16   0  -0.231  -0.0331   2.7481  -0.0170
 3GQ  CAI  C  CR16   0  -0.221   1.1665   2.0581  -0.0380
 3GQ  CAN  C  CR6    0  -0.202   1.2023   0.6641  -0.0237
 3GQ  CAK  C  C      0   0.374   2.5804   0.0099   0.0293
 3GQ  OAE  O  OC    -1  -0.650   3.5540   0.7522  -0.2283
 3GQ  OAB  O  O      0  -0.577   2.6579  -1.1509   0.4693
 3GQ  H3   H  HCR6   0   0.245  -2.1597   2.5603   0.0444
 3GQ  H4   H  HCR6   0   0.240  -0.0437   3.8311  -0.0159
 3GQ  H5   H  HCR6   0   0.240   2.1016   2.6025  -0.0531

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  deloc     1.244  0.020  1.244
 3GQ  CAK  CAN  single    1.526  0.020  1.526
 3GQ  CAK  OAE  deloc     1.251  0.020  1.251
 3GQ  CAI  CAN  aromatic  1.395  0.020  1.395
 3GQ  CAI  CAG  aromatic  1.384  0.020  1.384
 3GQ  CAN  CAO  aromatic  1.407  0.020  1.407
 3GQ  CAG  CAH  aromatic  1.384  0.020  1.384
 3GQ  OAF  CAL  deloc     1.243  0.020  1.243
 3GQ  CAO  CAL  single    1.527  0.020  1.527
 3GQ  CAO  CAM  aromatic  1.408  0.020  1.408
 3GQ  CAH  CAM  aromatic  1.394  0.020  1.394
 3GQ  CAL  OAC  deloc     1.243  0.020  1.243
 3GQ  CAM  CAJ  single    1.527  0.020  1.527
 3GQ  OAD  CAJ  deloc     1.237  0.020  1.237
 3GQ  CAJ  OAA  deloc     1.253  0.020  1.253
 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

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  CAO  CAL  OAF  116.06  3.000
 3GQ  CAO  CAL  OAC  116.03  3.000
 3GQ  OAF  CAL  OAC  127.85  3.000
 3GQ  CAN  CAO  CAM  119.01  3.000
 3GQ  CAM  CAO  CAL  120.22  3.000
 3GQ  CAN  CAO  CAL  120.77  3.000
 3GQ  CAH  CAM  CAJ  117.02  3.000
 3GQ  CAJ  CAM  CAO  123.31  3.000
 3GQ  CAH  CAM  CAO  119.66  3.000
 3GQ  OAA  CAJ  OAD  125.87  3.000
 3GQ  OAA  CAJ  CAM  116.35  3.000
 3GQ  OAD  CAJ  CAM  117.68  3.000
 3GQ  H3   CAH  CAG  119.58  3.000
 3GQ  H3   CAH  CAM  119.09  3.000
 3GQ  CAG  CAH  CAM  121.34  3.000
 3GQ  H4   CAG  CAI  120.46  3.000
 3GQ  H4   CAG  CAH  120.59  3.000
 3GQ  CAI  CAG  CAH  118.95  3.000
 3GQ  H5   CAI  CAN  118.74  3.000
 3GQ  H5   CAI  CAG  119.90  3.000
 3GQ  CAN  CAI  CAG  121.36  3.000
 3GQ  CAK  CAN  CAI  116.87  3.000
 3GQ  CAI  CAN  CAO  119.63  3.000
 3GQ  CAK  CAN  CAO  123.49  3.000
 3GQ  OAB  CAK  OAE  125.32  3.000
 3GQ  OAE  CAK  CAN  116.18  3.000
 3GQ  OAB  CAK  CAN  117.94  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  Var_01    CAN  CAO  CAL  OAC   98.02  30.0  2
 3GQ  Var_02    OAB  CAK  CAN  CAO  -21.61  30.0  2
 3GQ  Var_03    OAD  CAJ  CAM  CAO  -21.55  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-3  CAM  0.020
 3GQ  plan-3  CAJ  0.020
 3GQ  plan-3  OAD  0.020
 3GQ  plan-3  OAA  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

