# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:11:43 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-aminobenzene-1,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(ccc1C(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
 12T  12T  '2-aminobenzene-1,4-dicarboxylic acid'  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_12T
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
 12T  NAA   N  NH2   0  -0.865   1.3401  -2.1808  -0.0562
 12T  OAB   O  OH1   0  -0.589  -3.6068   1.1220  -0.0545
 12T  OAC   O  O     0  -0.462   3.5315  -0.5634   0.0111
 12T  OAD   O  O     0  -0.431  -3.5478  -1.1039   0.0400
 12T  OAE   O  OH1   0  -0.595   3.1933   1.6315  -0.0263
 12T  CAF   C  CR16  0  -0.290  -0.8738   1.3611  -0.0230
 12T  CAG   C  CR16  0  -0.254   0.5002   1.4148  -0.0246
 12T  CAH   C  CR16  0  -0.350  -0.7400  -1.0466  -0.0120
 12T  CAI   C  C     0   0.538  -2.9775  -0.0412  -0.0052
 12T  CAJ   C  C     0   0.563   2.7618   0.3762  -0.0122
 12T  CAK   C  CR6   0   0.390   0.6696  -1.0121  -0.0230
 12T  CAL   C  CR6   0  -0.071  -1.4944   0.1055  -0.0140
 12T  CAM   C  CR6   0  -0.172   1.2950   0.2603  -0.0233
 12T  HNAA  H  HNH2  0   0.398   0.8381  -3.0396   0.0861
 12T  HNAB  H  HNH2  0   0.407   2.3379  -2.1962   0.0584
 12T  HOAB  H  HOH1  0   0.490  -4.5652   0.9809  -0.0475
 12T  HOAE  H  HOH1  0   0.487   4.1617   1.6413  -0.0112
 12T  HAF   H  HCR6  0   0.263  -1.4470   2.2761  -0.0239
 12T  HAG   H  HCR6  0   0.271   0.9763   2.3850  -0.0249
 12T  HAH   H  HCR6  0   0.273  -1.2315  -2.0114  -0.0056

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
 12T  CAK  NAA   single    1.348  0.020  1.348
 12T  NAA  HNAA  single    0.860  0.020  1.020
 12T  NAA  HNAB  single    0.860  0.020  1.020
 12T  CAI  OAB   single    1.323  0.020  1.323
 12T  OAB  HOAB  single    0.850  0.020  0.980
 12T  OAC  CAJ   double    1.215  0.020  1.215
 12T  OAD  CAI   double    1.207  0.020  1.207
 12T  CAJ  OAE   single    1.327  0.020  1.327
 12T  OAE  HOAE  single    0.850  0.020  0.980
 12T  CAF  CAL   aromatic  1.401  0.020  1.401
 12T  CAF  CAG   aromatic  1.375  0.020  1.375
 12T  CAF  HAF   single    0.930  0.020  1.080
 12T  CAG  CAM   aromatic  1.402  0.020  1.402
 12T  CAG  HAG   single    0.930  0.020  1.080
 12T  CAL  CAH   aromatic  1.377  0.020  1.377
 12T  CAH  CAK   aromatic  1.410  0.020  1.410
 12T  CAH  HAH   single    0.930  0.020  1.080
 12T  CAI  CAL   single    1.490  0.020  1.490
 12T  CAM  CAJ   single    1.471  0.020  1.471
 12T  CAM  CAK   aromatic  1.418  0.020  1.418

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
 12T  HNAB  NAA  HNAA  117.84  3.000
 12T  HNAB  NAA  CAK   120.31  3.000
 12T  HNAA  NAA  CAK   119.28  3.000
 12T  HOAB  OAB  CAI   110.01  3.000
 12T  HOAE  OAE  CAJ   109.54  3.000
 12T  HAF   CAF  CAL   121.63  3.000
 12T  HAF   CAF  CAG   119.83  3.000
 12T  CAL   CAF  CAG   118.54  3.000
 12T  HAG   CAG  CAM   119.32  3.000
 12T  HAG   CAG  CAF   118.38  3.000
 12T  CAM   CAG  CAF   122.31  3.000
 12T  HAH   CAH  CAL   119.79  3.000
 12T  HAH   CAH  CAK   118.40  3.000
 12T  CAL   CAH  CAK   121.81  3.000
 12T  CAL   CAI  OAD   123.86  3.000
 12T  CAL   CAI  OAB   112.73  3.000
 12T  OAD   CAI  OAB   123.41  3.000
 12T  CAM   CAJ  OAE   113.48  3.000
 12T  CAM   CAJ  OAC   124.80  3.000
 12T  OAE   CAJ  OAC   121.72  3.000
 12T  CAM   CAK  CAH   117.58  3.000
 12T  CAM   CAK  NAA   123.97  3.000
 12T  CAH   CAK  NAA   118.44  3.000
 12T  CAI   CAL  CAH   117.57  3.000
 12T  CAI   CAL  CAF   121.96  3.000
 12T  CAH   CAL  CAF   120.48  3.000
 12T  CAK   CAM  CAJ   120.70  3.000
 12T  CAK   CAM  CAG   119.28  3.000
 12T  CAJ   CAM  CAG   120.02  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
 12T  CONST_01  CAK   CAH  CAL  CAF    0.00   0.0  0
 12T  CONST_02  CAK   CAM  CAG  CAF    0.00   0.0  0
 12T  CONST_03  CAH   CAL  CAF  CAG    0.00   0.0  0
 12T  CONST_04  CAH   CAK  CAM  CAG    0.00   0.0  0
 12T  CONST_05  CAM   CAG  CAF  CAL    0.00   0.0  0
 12T  CONST_06  CAM   CAK  CAH  CAL    0.00   0.0  0
 12T  CONST_07  CAL   CAH  CAK  NAA  180.00   0.0  0
 12T  CONST_08  CAG   CAM  CAK  NAA  180.00   0.0  0
 12T  CONST_09  CAJ   CAM  CAG  CAF  180.00   0.0  0
 12T  CONST_10  CAI   CAL  CAF  CAG  180.00   0.0  0
 12T  CONST_11  CAJ   CAM  CAK  CAH  180.00   0.0  0
 12T  CONST_12  CAK   CAH  CAL  CAI  180.00   0.0  0
 12T  CONST_13  HAH   CAH  CAL  CAF  180.00   0.0  0
 12T  CONST_14  HAF   CAF  CAL  CAH  180.00   0.0  0
 12T  CONST_15  HAG   CAG  CAM  CAK  180.00   0.0  0
 12T  CONST_16  HNAA  NAA  CAK  CAH    0.00   0.0  0
 12T  CONST_17  HNAB  NAA  CAK  CAH  180.00   0.0  0
 12T  CONST_18  HOAB  OAB  CAI  CAL  180.00   0.0  0
 12T  CONST_19  HOAE  OAE  CAJ  CAM  180.00   0.0  0
 12T  Var_01    CAF   CAL  CAI  OAB    2.23  30.0  2
 12T  Var_02    CAG   CAM  CAJ  OAC  178.78  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
 12T  plan-1  NAA   0.020
 12T  plan-1  CAF   0.020
 12T  plan-1  CAG   0.020
 12T  plan-1  CAH   0.020
 12T  plan-1  CAI   0.020
 12T  plan-1  CAJ   0.020
 12T  plan-1  CAK   0.020
 12T  plan-1  CAL   0.020
 12T  plan-1  CAM   0.020
 12T  plan-1  HAF   0.020
 12T  plan-1  HAG   0.020
 12T  plan-1  HAH   0.020
 12T  plan-2  NAA   0.020
 12T  plan-2  CAK   0.020
 12T  plan-2  HNAA  0.020
 12T  plan-2  HNAB  0.020
 12T  plan-3  OAB   0.020
 12T  plan-3  OAD   0.020
 12T  plan-3  CAI   0.020
 12T  plan-3  CAL   0.020
 12T  plan-3  HOAB  0.020
 12T  plan-4  OAC   0.020
 12T  plan-4  OAE   0.020
 12T  plan-4  CAJ   0.020
 12T  plan-4  CAM   0.020
 12T  plan-4  HOAE  0.020

