# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 20:43:57 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  18  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 GRAND
;

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  -0.869   1.3391  -2.2066  -0.1756
 12T  OAB   O  OC    -1  -0.599  -3.6603   1.1022  -0.0706
 12T  OAC   O  O      0  -0.611   3.4964  -0.6698   0.1709
 12T  OAD   O  O      0  -0.599  -3.5473  -1.1126   0.1215
 12T  OAE   O  OC    -1  -0.593   3.2701   1.5291  -0.0181
 12T  CAF   C  CR16   0  -0.322  -0.8694   1.3358  -0.0058
 12T  CAG   C  CR16   0  -0.281   0.5132   1.3759  -0.0050
 12T  CAH   C  CR16   0  -0.377  -0.7589  -1.0507  -0.0491
 12T  CAI   C  C      0   0.391  -3.0428   0.0227   0.0105
 12T  CAJ   C  C      0   0.445   2.8109   0.3749   0.0407
 12T  CAK   C  CR6    0   0.304   0.6430  -1.0221  -0.0695
 12T  CAL   C  CR6    0  -0.085  -1.5226   0.1034  -0.0173
 12T  CAM   C  CR6    0  -0.174   1.3015   0.2259  -0.0271
 12T  HNAA  H  HNH2   0   0.337   0.8871  -3.0117   0.2232
 12T  HNAB  H  HNH2   0   0.375   2.3176  -2.0940   0.0657
 12T  HAF   H  HCR6   0   0.216  -1.4467   2.2507   0.0151
 12T  HAG   H  HCR6   0   0.223   1.0193   2.3326   0.0242
 12T  HAH   H  HCR6   0   0.219  -1.2652  -2.0098  -0.0654

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    1.378  0.020  1.378
 12T  NAA  HNAA  single    0.890  0.020  1.040
 12T  NAA  HNAB  single    0.890  0.020  1.040
 12T  CAI  OAB   deloc     1.246  0.020  1.246
 12T  OAC  CAJ   deloc     1.256  0.020  1.256
 12T  OAD  CAI   deloc     1.247  0.020  1.247
 12T  CAJ  OAE   deloc     1.244  0.020  1.244
 12T  CAF  CAL   aromatic  1.395  0.020  1.395
 12T  CAF  CAG   aromatic  1.383  0.020  1.383
 12T  CAF  HAF   single    0.930  0.020  1.080
 12T  CAG  CAM   aromatic  1.394  0.020  1.394
 12T  CAG  HAG   single    0.930  0.020  1.080
 12T  CAL  CAH   aromatic  1.384  0.020  1.384
 12T  CAH  CAK   aromatic  1.402  0.020  1.402
 12T  CAH  HAH   single    0.930  0.020  1.080
 12T  CAI  CAL   single    1.523  0.020  1.523
 12T  CAM  CAJ   single    1.518  0.020  1.518
 12T  CAM  CAK   aromatic  1.412  0.020  1.412

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  115.36  3.000
 12T  HNAB  NAA  CAK   111.94  3.000
 12T  HNAA  NAA  CAK   115.50  3.000
 12T  HAF   CAF  CAL   119.83  3.000
 12T  HAF   CAF  CAG   120.58  3.000
 12T  CAL   CAF  CAG   119.58  3.000
 12T  HAG   CAG  CAM   117.70  3.000
 12T  HAG   CAG  CAF   119.53  3.000
 12T  CAM   CAG  CAF   122.76  3.000
 12T  HAH   CAH  CAL   118.69  3.000
 12T  HAH   CAH  CAK   118.97  3.000
 12T  CAL   CAH  CAK   122.33  3.000
 12T  CAL   CAI  OAD   116.98  3.000
 12T  CAL   CAI  OAB   116.59  3.000
 12T  OAD   CAI  OAB   126.43  3.000
 12T  CAM   CAJ  OAE   117.13  3.000
 12T  CAM   CAJ  OAC   117.74  3.000
 12T  OAE   CAJ  OAC   125.12  3.000
 12T  CAM   CAK  CAH   118.94  3.000
 12T  CAM   CAK  NAA   121.78  3.000
 12T  CAH   CAK  NAA   119.25  3.000
 12T  CAI   CAL  CAH   120.47  3.000
 12T  CAI   CAL  CAF   120.95  3.000
 12T  CAH   CAL  CAF   118.59  3.000
 12T  CAK   CAM  CAJ   123.49  3.000
 12T  CAK   CAM  CAG   117.77  3.000
 12T  CAJ   CAM  CAG   118.71  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  Var_01    CAF  CAL  CAI  OAB    5.87  30.0  2
 12T  Var_02    CAG  CAM  CAJ  OAC  172.19  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-4  OAC   0.020
 12T  plan-4  OAE   0.020
 12T  plan-4  CAJ   0.020
 12T  plan-4  CAM   0.020

