# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 14:51:23 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2
#
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
 CJZ  CJZ  '2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid'  ligand  27  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CJZ
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
 CJZ  OAA   O   OC    -1  -0.596  -2.1104  -1.2027   2.1632
 CJZ  OAB   O   O      0  -0.585  -1.4275   0.9199   2.1229
 CJZ  OAC   O   OH1    0  -0.601   3.8367  -1.2348   0.4803
 CJZ  CLAD  CL  CL     0  -0.109   4.0931   1.7428   0.1803
 CJZ  CLAE  CL  CL     0  -0.102   1.5543  -2.9798   0.2684
 CJZ  CAF   C   CR16   0  -0.263  -4.2592   0.6491  -1.9688
 CJZ  CAG   C   CR16   0  -0.266  -4.7711  -0.1444  -0.9521
 CJZ  CAH   C   CR16   0  -0.336  -2.9665   1.1364  -1.8757
 CJZ  CAI   C   CR16   0  -0.294  -3.9847  -0.4081   0.1598
 CJZ  CAJ   C   CR16   0  -0.315   1.4456   1.4668  -0.2532
 CJZ  CAK   C   CR16   0  -0.259   0.3158  -0.6449  -0.2317
 CJZ  CAM   C   C      0   0.386  -2.0016  -0.0748   1.6470
 CJZ  CAN   C   CR6    0   0.352   0.2625   0.7404  -0.3884
 CJZ  CAO   C   CR6    0  -0.149   2.6338   0.8176   0.0237
 CJZ  CAP   C   CR6    0  -0.140   1.5150  -1.2626   0.0691
 CJZ  CAQ   C   CR6    0   0.433   2.7107  -0.5618   0.2008
 CJZ  CAR   C   CR6    0   0.308  -2.1804   0.8863  -0.7470
 CJZ  CAS   C   CR6    0  -0.115  -2.7053   0.1240   0.3084
 CJZ  HOAC  H   HOH1   0   0.472   4.5929  -0.6357   0.5194
 CJZ  HAF   H   HCR6   0   0.252  -4.8540   0.8717  -2.8457
 CJZ  HAG   H   HCR6   0   0.245  -5.7712  -0.5516  -1.0233
 CJZ  HAH   H   HCR6   0   0.255  -2.5496   1.7178  -2.6904
 CJZ  HAI   H   HCR6   0   0.245  -4.3840  -1.0209   0.9580
 CJZ  HAJ   H   HCR6   0   0.289   1.4374   2.5431  -0.3659
 CJZ  HAK   H   HCR6   0   0.293  -0.5696  -1.2539  -0.3444
 CJZ  HNAL  H   HNH1   0   0.392  -0.7528   2.2116  -1.3315
 CJZ  NAL   N   NH1    0  -0.790  -0.8945   1.4225  -0.7207

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
 CJZ  CAM  OAA   deloc     1.245  0.020  1.245
 CJZ  OAB  CAM   deloc     1.243  0.020  1.243
 CJZ  CAQ  OAC   single    1.341  0.020  1.341
 CJZ  OAC  HOAC  single    0.850  0.020  0.980
 CJZ  CAO  CLAD  single    1.735  0.020  1.735
 CJZ  CAP  CLAE  single    1.729  0.020  1.729
 CJZ  CAG  CAF   aromatic  1.388  0.020  1.388
 CJZ  CAF  CAH   aromatic  1.385  0.020  1.385
 CJZ  CAF  HAF   single    0.930  0.020  1.080
 CJZ  CAI  CAG   aromatic  1.387  0.020  1.387
 CJZ  CAG  HAG   single    0.930  0.020  1.080
 CJZ  CAR  CAH   aromatic  1.398  0.020  1.398
 CJZ  CAH  HAH   single    0.930  0.020  1.080
 CJZ  CAI  CAS   aromatic  1.394  0.020  1.394
 CJZ  CAI  HAI   single    0.930  0.020  1.080
 CJZ  CAN  CAJ   aromatic  1.395  0.020  1.395
 CJZ  CAJ  CAO   aromatic  1.382  0.020  1.382
 CJZ  CAJ  HAJ   single    0.930  0.020  1.080
 CJZ  CAN  CAK   aromatic  1.395  0.020  1.395
 CJZ  CAK  CAP   aromatic  1.382  0.020  1.382
 CJZ  CAK  HAK   single    0.930  0.020  1.080
 CJZ  CAR  NAL   single    1.394  0.020  1.394
 CJZ  NAL  CAN   single    1.384  0.020  1.384
 CJZ  NAL  HNAL  single    0.890  0.020  1.040
 CJZ  CAM  CAS   single    1.525  0.020  1.525
 CJZ  CAO  CAQ   aromatic  1.393  0.020  1.393
 CJZ  CAP  CAQ   aromatic  1.392  0.020  1.392
 CJZ  CAS  CAR   aromatic  1.404  0.020  1.404

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
 CJZ  HOAC  OAC  CAQ   110.76  3.000
 CJZ  HAF   CAF  CAH   119.67  3.000
 CJZ  HAF   CAF  CAG   120.56  3.000
 CJZ  CAH   CAF  CAG   119.76  3.000
 CJZ  HAG   CAG  CAI   120.33  3.000
 CJZ  HAG   CAG  CAF   120.53  3.000
 CJZ  CAI   CAG  CAF   119.14  3.000
 CJZ  HAH   CAH  CAR   119.10  3.000
 CJZ  HAH   CAH  CAF   119.81  3.000
 CJZ  CAR   CAH  CAF   121.09  3.000
 CJZ  HAI   CAI  CAS   118.43  3.000
 CJZ  HAI   CAI  CAG   119.31  3.000
 CJZ  CAS   CAI  CAG   122.23  3.000
 CJZ  HAJ   CAJ  CAO   119.64  3.000
 CJZ  HAJ   CAJ  CAN   120.10  3.000
 CJZ  CAO   CAJ  CAN   120.27  3.000
 CJZ  HAK   CAK  CAP   118.80  3.000
 CJZ  HAK   CAK  CAN   121.11  3.000
 CJZ  CAP   CAK  CAN   120.09  3.000
 CJZ  CAS   CAM  OAB   116.41  3.000
 CJZ  CAS   CAM  OAA   116.21  3.000
 CJZ  OAB   CAM  OAA   127.33  3.000
 CJZ  NAL   CAN  CAK   123.26  3.000
 CJZ  NAL   CAN  CAJ   118.41  3.000
 CJZ  CAK   CAN  CAJ   118.29  3.000
 CJZ  CAQ   CAO  CAJ   122.56  3.000
 CJZ  CAQ   CAO  CLAD  118.04  3.000
 CJZ  CAJ   CAO  CLAD  119.39  3.000
 CJZ  CAQ   CAP  CAK   122.74  3.000
 CJZ  CAQ   CAP  CLAE  118.00  3.000
 CJZ  CAK   CAP  CLAE  119.25  3.000
 CJZ  CAP   CAQ  CAO   116.04  3.000
 CJZ  CAP   CAQ  OAC   119.22  3.000
 CJZ  CAO   CAQ  OAC   124.74  3.000
 CJZ  CAS   CAR  NAL   122.67  3.000
 CJZ  CAS   CAR  CAH   119.60  3.000
 CJZ  NAL   CAR  CAH   117.73  3.000
 CJZ  CAR   CAS  CAM   123.92  3.000
 CJZ  CAR   CAS  CAI   118.06  3.000
 CJZ  CAM   CAS  CAI   117.86  3.000
 CJZ  HNAL  NAL  CAR   114.81  3.000
 CJZ  HNAL  NAL  CAN   114.45  3.000
 CJZ  CAR   NAL  CAN   125.91  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
 CJZ  CONST_01  CAS  CAI  CAG  CAF      0.00   0.0  0
 CJZ  CONST_02  CAS  CAR  CAH  CAF      0.00   0.0  0
 CJZ  CONST_03  CAR  CAH  CAF  CAG      0.00   0.0  0
 CJZ  CONST_04  CAR  CAS  CAI  CAG      0.00   0.0  0
 CJZ  CONST_05  CAI  CAG  CAF  CAH      0.00   0.0  0
 CJZ  CONST_06  CAI  CAS  CAR  CAH      0.00   0.0  0
 CJZ  CONST_07  CAP  CAK  CAN  CAJ      0.00   0.0  0
 CJZ  CONST_08  CAP  CAQ  CAO  CAJ      0.00   0.0  0
 CJZ  CONST_09  CAO  CAJ  CAN  CAK      0.00   0.0  0
 CJZ  CONST_10  CAO  CAQ  CAP  CAK      0.00   0.0  0
 CJZ  CONST_11  CAQ  CAO  CAJ  CAN      0.00   0.0  0
 CJZ  CONST_12  CAQ  CAP  CAK  CAN      0.00   0.0  0
 CJZ  CONST_13  CAJ  CAO  CAQ  OAC    180.00   0.0  0
 CJZ  CONST_14  CAK  CAP  CAQ  OAC    180.00   0.0  0
 CJZ  CONST_15  CAN  CAJ  CAO  CLAD   180.00   0.0  0
 CJZ  CONST_16  CAP  CAQ  CAO  CLAD   180.00   0.0  0
 CJZ  CONST_17  CAN  CAK  CAP  CLAE   180.00   0.0  0
 CJZ  CONST_18  CAO  CAQ  CAP  CLAE   180.00   0.0  0
 CJZ  CONST_19  NAL  CAR  CAH  CAF    180.00   0.0  0
 CJZ  CONST_20  CAM  CAS  CAI  CAG    180.00   0.0  0
 CJZ  CONST_21  CAM  CAS  CAR  CAH    180.00   0.0  0
 CJZ  CONST_22  NAL  CAR  CAS  CAI    180.00   0.0  0
 CJZ  CONST_23  CAO  CAJ  CAN  NAL    180.00   0.0  0
 CJZ  CONST_24  CAP  CAK  CAN  NAL    180.00   0.0  0
 CJZ  CONST_25  HAI  CAI  CAG  CAF    180.00   0.0  0
 CJZ  CONST_26  HAH  CAH  CAF  CAG    180.00   0.0  0
 CJZ  CONST_27  HAG  CAG  CAF  CAH    180.00   0.0  0
 CJZ  CONST_28  HAF  CAF  CAG  CAI    180.00   0.0  0
 CJZ  CONST_29  HAK  CAK  CAN  CAJ    180.00   0.0  0
 CJZ  CONST_30  HAJ  CAJ  CAN  CAK    180.00   0.0  0
 CJZ  Var_01    CAN  NAL  CAR  CAH   -131.96  30.0  2
 CJZ  Var_02    CAR  NAL  CAN  CAJ   -172.24  30.0  2
 CJZ  Var_03    CAI  CAS  CAM  OAA     42.13  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
 CJZ  plan-1  CAF   0.020
 CJZ  plan-1  CAG   0.020
 CJZ  plan-1  CAH   0.020
 CJZ  plan-1  CAI   0.020
 CJZ  plan-1  CAM   0.020
 CJZ  plan-1  CAR   0.020
 CJZ  plan-1  CAS   0.020
 CJZ  plan-1  HAF   0.020
 CJZ  plan-1  HAG   0.020
 CJZ  plan-1  HAH   0.020
 CJZ  plan-1  HAI   0.020
 CJZ  plan-1  NAL   0.020
 CJZ  plan-2  OAC   0.020
 CJZ  plan-2  CLAD  0.020
 CJZ  plan-2  CLAE  0.020
 CJZ  plan-2  CAJ   0.020
 CJZ  plan-2  CAK   0.020
 CJZ  plan-2  CAN   0.020
 CJZ  plan-2  CAO   0.020
 CJZ  plan-2  CAP   0.020
 CJZ  plan-2  CAQ   0.020
 CJZ  plan-2  HAJ   0.020
 CJZ  plan-2  HAK   0.020
 CJZ  plan-2  NAL   0.020
 CJZ  plan-3  OAA   0.020
 CJZ  plan-3  OAB   0.020
 CJZ  plan-3  CAM   0.020
 CJZ  plan-3  CAS   0.020

