# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:55:56 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(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
 0FW  0FW  '4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid'  ligand  51  34  .  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_0FW
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
 0FW  OAA   O  O      0  -0.629  -5.7621  -4.0191   0.8594
 0FW  OAB   O  OC    -1  -0.743  -6.3846  -1.9096  -2.0694
 0FW  OAC   O  O      0  -0.144   0.1351  -0.0474  -0.2138
 0FW  OAD   O  OC    -1  -0.647  -3.6985  -4.0732   1.7349
 0FW  OAE   O  O      0  -0.527  -4.6395  -3.2669  -1.7800
 0FW  CAF   C  CR16   0  -0.254   9.3189  -0.8729  -0.0410
 0FW  CAG   C  CR16   0  -0.289   8.3804  -1.8894   0.0747
 0FW  CAH   C  CR16   0  -0.238   8.8912   0.4370  -0.2049
 0FW  CAI   C  CR16   0  -0.210  -1.9627   4.8142  -0.0158
 0FW  CAJ   C  CR16   0  -0.344  -0.7482   4.1652  -0.1448
 0FW  CAK   C  CR16   0  -0.436  -3.1371   4.1033   0.1527
 0FW  CAL   C  CR16   0  -0.288   7.0252  -1.5973   0.0316
 0FW  CAM   C  CR16   0  -0.270   7.5367   0.7290  -0.2508
 0FW  CAN   C  C1     0  -0.317  -3.8934   0.1646   1.7317
 0FW  CAO   C  C1     0  -0.233   2.8755  -0.5478  -0.7773
 0FW  CAP   C  C1     0  -0.315   3.3026   1.4986   0.3912
 0FW  CAQ   C  C1     0  -0.345   4.2271  -0.8348  -0.7650
 0FW  CAR   C  C1     0  -0.291   4.6537   1.2010   0.4169
 0FW  CAS   C  C1     0  -0.182  -3.9950  -1.2087   1.9010
 0FW  CAT   C  CR16   0  -0.448  -1.8758   2.0357   0.0382
 0FW  CAU   C  C1     0  -0.337  -4.8030  -0.0797  -0.4821
 0FW  CAX   C  C      0   0.351  -4.6623  -3.5161   1.1678
 0FW  CAZ   C  C      0   0.492   0.9243   0.8762  -0.2270
 0FW  CBA   C  CR6    0   0.459  -0.7015   2.7711  -0.1137
 0FW  CBB   C  CR6    0   0.365  -3.0818   2.7140   0.1758
 0FW  CBC   C  C      0   0.246  -4.3031   0.7191   0.5283
 0FW  CBD   C  C      0  -0.084   2.3970   0.6309  -0.2116
 0FW  CBE   C  CR6    0   0.024   6.5832  -0.2832  -0.1316
 0FW  CBF   C  C      0   0.190   5.1416   0.0325  -0.1642
 0FW  CBG   C  C      0  -0.076  -4.5064  -2.0299   0.8983
 0FW  CBH   C  C      0   0.002  -4.8965  -1.4550  -0.3102
 0FW  HAF   H  HCR6   0   0.275  10.3765  -1.0987   0.0029
 0FW  HAG   H  HCR6   0   0.249   8.7033  -2.9145   0.2083
 0FW  HAH   H  HCR6   0   0.250   9.6147   1.2362  -0.2935
 0FW  HAI   H  HCR6   0   0.257  -1.9930   5.8949  -0.0427
 0FW  HAJ   H  HCR6   0   0.219   0.1612   4.7416  -0.2660
 0FW  HAK   H  HCR6   0   0.248  -4.0858   4.6114   0.2567
 0FW  HAL   H  HCR6   0   0.255   6.3060  -2.3980   0.1468
 0FW  HAM   H  HCR6   0   0.243   7.2184   1.7531  -0.3968
 0FW  HAN   H  H      0   0.279  -3.5064   0.7921   2.5262
 0FW  HAO   H  H      0   0.280   2.1872  -1.2407  -1.2422
 0FW  HAP   H  H      0   0.233   2.9675   2.3985   0.8891
 0FW  HAQ   H  H      0   0.220   4.5775  -1.7385  -1.2453
 0FW  HAR   H  H      0   0.273   5.3287   1.8745   0.9280
 0FW  HAS   H  H      0   0.257  -3.6795  -1.6457   2.8392
 0FW  HAT   H  HCR6   0   0.304  -1.8464   0.9572   0.0505
 0FW  HAU   H  H      0   0.247  -5.1161   0.3748  -1.4141
 0FW  HNAV  H  HNH1   0   0.403   1.3124   2.8544  -0.3642
 0FW  CAY   C  C      0   0.295  -5.3561  -2.2935  -1.4886
 0FW  OAW   O  O2     0  -0.443  -4.2671   2.0796   0.3235
 0FW  NAV   N  NH1    0  -0.826   0.5666   2.1888  -0.2333

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
 0FW  OAA  CAX   deloc     1.248  0.020  1.248
 0FW  CAY  OAB   deloc     1.242  0.020  1.242
 0FW  OAC  CAZ   double    1.215  0.020  1.215
 0FW  CAX  OAD   deloc     1.249  0.020  1.249
 0FW  OAE  CAY   deloc     1.243  0.020  1.243
 0FW  CAH  CAF   aromatic  1.388  0.020  1.388
 0FW  CAF  CAG   aromatic  1.388  0.020  1.388
 0FW  CAF  HAF   single    0.930  0.020  1.080
 0FW  CAG  CAL   aromatic  1.387  0.020  1.387
 0FW  CAG  HAG   single    0.930  0.020  1.080
 0FW  CAH  CAM   aromatic  1.386  0.020  1.386
 0FW  CAH  HAH   single    0.930  0.020  1.080
 0FW  CAK  CAI   aromatic  1.383  0.020  1.383
 0FW  CAJ  CAI   aromatic  1.383  0.020  1.383
 0FW  CAI  HAI   single    0.930  0.020  1.080
 0FW  CBA  CAJ   aromatic  1.395  0.020  1.395
 0FW  CAJ  HAJ   single    0.930  0.020  1.080
 0FW  CBB  CAK   aromatic  1.391  0.020  1.391
 0FW  CAK  HAK   single    0.930  0.020  1.080
 0FW  CBE  CAL   aromatic  1.396  0.020  1.396
 0FW  CAL  HAL   single    0.930  0.020  1.080
 0FW  CAM  CBE   aromatic  1.396  0.020  1.396
 0FW  CAM  HAM   single    0.930  0.020  1.080
 0FW  CBC  CAN   aromatic  1.387  0.020  1.387
 0FW  CAN  CAS   aromatic  1.387  0.020  1.387
 0FW  CAN  HAN   single    0.930  0.020  1.080
 0FW  CAQ  CAO   aromatic  1.382  0.020  1.382
 0FW  CAO  CBD   aromatic  1.392  0.020  1.392
 0FW  CAO  HAO   single    0.930  0.020  1.080
 0FW  CAR  CAP   aromatic  1.384  0.020  1.384
 0FW  CAP  CBD   aromatic  1.392  0.020  1.392
 0FW  CAP  HAP   single    0.930  0.020  1.080
 0FW  CBF  CAQ   aromatic  1.396  0.020  1.396
 0FW  CAQ  HAQ   single    0.930  0.020  1.080
 0FW  CBF  CAR   aromatic  1.393  0.020  1.393
 0FW  CAR  HAR   single    0.930  0.020  1.080
 0FW  CAS  CBG   aromatic  1.393  0.020  1.393
 0FW  CAS  HAS   single    0.930  0.020  1.080
 0FW  CAT  CBB   aromatic  1.390  0.020  1.390
 0FW  CAT  CBA   aromatic  1.394  0.020  1.394
 0FW  CAT  HAT   single    0.930  0.020  1.080
 0FW  CBC  CAU   aromatic  1.382  0.020  1.382
 0FW  CAU  CBH   aromatic  1.389  0.020  1.389
 0FW  CAU  HAU   single    0.930  0.020  1.080
 0FW  CAZ  NAV   single    1.360  0.020  1.360
 0FW  NAV  CBA   single    1.401  0.020  1.401
 0FW  NAV  HNAV  single    0.860  0.020  1.020
 0FW  OAW  CBC   single    1.376  0.020  1.376
 0FW  OAW  CBB   single    1.353  0.020  1.353
 0FW  CBG  CAX   single    1.518  0.020  1.518
 0FW  CBH  CAY   single    1.518  0.020  1.518
 0FW  CBD  CAZ   single    1.493  0.020  1.493
 0FW  CBE  CBF   single    1.476  0.020  1.476
 0FW  CBH  CBG   aromatic  1.394  0.020  1.394

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
 0FW  HAF   CAF  CAH  120.19  3.000
 0FW  HAF   CAF  CAG  120.29  3.000
 0FW  CAH   CAF  CAG  119.51  3.000
 0FW  HAG   CAG  CAL  119.63  3.000
 0FW  HAG   CAG  CAF  120.12  3.000
 0FW  CAL   CAG  CAF  120.25  3.000
 0FW  HAH   CAH  CAM  119.68  3.000
 0FW  HAH   CAH  CAF  120.07  3.000
 0FW  CAM   CAH  CAF  120.26  3.000
 0FW  HAI   CAI  CAK  119.53  3.000
 0FW  HAI   CAI  CAJ  119.42  3.000
 0FW  CAK   CAI  CAJ  121.05  3.000
 0FW  HAJ   CAJ  CBA  120.40  3.000
 0FW  HAJ   CAJ  CAI  119.85  3.000
 0FW  CBA   CAJ  CAI  119.75  3.000
 0FW  HAK   CAK  CBB  120.18  3.000
 0FW  HAK   CAK  CAI  121.01  3.000
 0FW  CBB   CAK  CAI  118.80  3.000
 0FW  HAL   CAL  CBE  119.90  3.000
 0FW  HAL   CAL  CAG  119.35  3.000
 0FW  CBE   CAL  CAG  120.74  3.000
 0FW  HAM   CAM  CBE  119.79  3.000
 0FW  HAM   CAM  CAH  119.41  3.000
 0FW  CBE   CAM  CAH  120.79  3.000
 0FW  HAN   CAN  CBC  120.67  3.000
 0FW  HAN   CAN  CAS  120.65  3.000
 0FW  CBC   CAN  CAS  118.68  3.000
 0FW  HAO   CAO  CBD  119.89  3.000
 0FW  HAO   CAO  CAQ  119.55  3.000
 0FW  CBD   CAO  CAQ  120.56  3.000
 0FW  HAP   CAP  CBD  121.11  3.000
 0FW  HAP   CAP  CAR  118.22  3.000
 0FW  CBD   CAP  CAR  120.62  3.000
 0FW  HAQ   CAQ  CBF  119.86  3.000
 0FW  HAQ   CAQ  CAO  119.10  3.000
 0FW  CBF   CAQ  CAO  121.03  3.000
 0FW  HAR   CAR  CBF  120.04  3.000
 0FW  HAR   CAR  CAP  118.95  3.000
 0FW  CBF   CAR  CAP  120.97  3.000
 0FW  HAS   CAS  CBG  119.54  3.000
 0FW  HAS   CAS  CAN  118.96  3.000
 0FW  CBG   CAS  CAN  121.50  3.000
 0FW  HAT   CAT  CBB  120.67  3.000
 0FW  HAT   CAT  CBA  120.37  3.000
 0FW  CBB   CAT  CBA  118.95  3.000
 0FW  HAU   CAU  CBH  120.16  3.000
 0FW  HAU   CAU  CBC  119.42  3.000
 0FW  CBH   CAU  CBC  120.42  3.000
 0FW  CBG   CAX  OAD  115.96  3.000
 0FW  CBG   CAX  OAA  116.17  3.000
 0FW  OAD   CAX  OAA  127.75  3.000
 0FW  CBD   CAZ  NAV  114.70  3.000
 0FW  CBD   CAZ  OAC  121.04  3.000
 0FW  NAV   CAZ  OAC  124.24  3.000
 0FW  NAV   CBA  CAT  123.55  3.000
 0FW  NAV   CBA  CAJ  116.35  3.000
 0FW  CAT   CBA  CAJ  120.09  3.000
 0FW  OAW   CBB  CAT  122.83  3.000
 0FW  OAW   CBB  CAK  115.82  3.000
 0FW  CAT   CBB  CAK  121.35  3.000
 0FW  OAW   CBC  CAU  118.17  3.000
 0FW  OAW   CBC  CAN  121.10  3.000
 0FW  CAU   CBC  CAN  120.68  3.000
 0FW  CAZ   CBD  CAP  122.95  3.000
 0FW  CAZ   CBD  CAO  118.29  3.000
 0FW  CAP   CBD  CAO  118.71  3.000
 0FW  CBF   CBE  CAM  120.68  3.000
 0FW  CBF   CBE  CAL  120.87  3.000
 0FW  CAM   CBE  CAL  118.45  3.000
 0FW  CBE   CBF  CAR  120.81  3.000
 0FW  CBE   CBF  CAQ  121.08  3.000
 0FW  CAR   CBF  CAQ  118.10  3.000
 0FW  CBH   CBG  CAX  121.92  3.000
 0FW  CBH   CBG  CAS  118.92  3.000
 0FW  CAX   CBG  CAS  119.13  3.000
 0FW  CBG   CBH  CAY  122.01  3.000
 0FW  CBG   CBH  CAU  119.78  3.000
 0FW  CAY   CBH  CAU  118.12  3.000
 0FW  CBH   CAY  OAE  116.11  3.000
 0FW  CBH   CAY  OAB  116.30  3.000
 0FW  OAE   CAY  OAB  127.57  3.000
 0FW  CBC   OAW  CBB  120.19  3.000
 0FW  HNAV  NAV  CBA  113.98  3.000
 0FW  HNAV  NAV  CAZ  116.30  3.000
 0FW  CBA   NAV  CAZ  129.71  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
 0FW  CONST_01  CBE   CAM  CAH  CAF    0.00   0.0  0
 0FW  CONST_02  CBE   CAL  CAG  CAF    0.00   0.0  0
 0FW  CONST_03  CAM   CAH  CAF  CAG    0.00   0.0  0
 0FW  CONST_04  CAM   CBE  CAL  CAG    0.00   0.0  0
 0FW  CONST_05  CBF   CBE  CAL  CAG  180.00   0.0  0
 0FW  CONST_06  CAL   CAG  CAF  CAH    0.00   0.0  0
 0FW  CONST_07  CAL   CBE  CAM  CAH    0.00   0.0  0
 0FW  CONST_08  CBF   CBE  CAM  CAH  180.00   0.0  0
 0FW  CONST_09  CAT   CBB  CAK  CAI    0.00   0.0  0
 0FW  CONST_10  CAT   CBA  CAJ  CAI    0.00   0.0  0
 0FW  CONST_11  CBB   CAK  CAI  CAJ    0.00   0.0  0
 0FW  CONST_12  CBB   CAT  CBA  CAJ    0.00   0.0  0
 0FW  CONST_13  CBA   CAJ  CAI  CAK    0.00   0.0  0
 0FW  CONST_14  CBA   CAT  CBB  CAK    0.00   0.0  0
 0FW  CONST_19  CBH   CAU  CBC  CAN    0.00   0.0  0
 0FW  CONST_20  CBH   CBG  CAS  CAN    0.00   0.0  0
 0FW  CONST_21  CAR   CBF  CAQ  CAO    0.00   0.0  0
 0FW  CONST_22  CBE   CBF  CAQ  CAO  180.00   0.0  0
 0FW  CONST_23  CAR   CAP  CBD  CAO    0.00   0.0  0
 0FW  CONST_24  CAQ   CBF  CAR  CAP    0.00   0.0  0
 0FW  CONST_25  CBE   CBF  CAR  CAP  180.00   0.0  0
 0FW  CONST_26  CAQ   CAO  CBD  CAP    0.00   0.0  0
 0FW  CONST_27  CAU   CBC  CAN  CAS    0.00   0.0  0
 0FW  CONST_28  CAU   CBH  CBG  CAS    0.00   0.0  0
 0FW  CONST_29  CBG   CAS  CAN  CBC    0.00   0.0  0
 0FW  CONST_30  CBG   CBH  CAU  CBC    0.00   0.0  0
 0FW  CONST_31  CBF   CAQ  CAO  CBD    0.00   0.0  0
 0FW  CONST_32  CBF   CAR  CAP  CBD    0.00   0.0  0
 0FW  CONST_33  OAW   CBB  CAK  CAI  180.00   0.0  0
 0FW  CONST_34  NAV   CBA  CAJ  CAI  180.00   0.0  0
 0FW  CONST_35  CAX   CBG  CAS  CAN  180.00   0.0  0
 0FW  CONST_36  CAZ   CBD  CAO  CAQ  180.00   0.0  0
 0FW  CONST_37  CAZ   CBD  CAP  CAR  180.00   0.0  0
 0FW  CONST_38  OAW   CBC  CAN  CAS  180.00   0.0  0
 0FW  CONST_39  CAY   CBH  CBG  CAS  180.00   0.0  0
 0FW  CONST_40  CAX   CBG  CBH  CAU  180.00   0.0  0
 0FW  CONST_41  CBB   CAT  CBA  NAV  180.00   0.0  0
 0FW  CONST_42  CBH   CAU  CBC  OAW  180.00   0.0  0
 0FW  CONST_43  CBA   CAT  CBB  OAW  180.00   0.0  0
 0FW  CONST_44  CBC   CAU  CBH  CAY  180.00   0.0  0
 0FW  CONST_45  HAM   CAM  CAH  CAF  180.00   0.0  0
 0FW  CONST_46  HAL   CAL  CAG  CAF  180.00   0.0  0
 0FW  CONST_47  HAH   CAH  CAF  CAG  180.00   0.0  0
 0FW  CONST_48  HAG   CAG  CAF  CAH  180.00   0.0  0
 0FW  CONST_49  HAK   CAK  CAI  CAJ  180.00   0.0  0
 0FW  CONST_50  HAT   CAT  CBA  CAJ  180.00   0.0  0
 0FW  CONST_51  HAJ   CAJ  CAI  CAK  180.00   0.0  0
 0FW  CONST_52  HAF   CAF  CAG  CAL  180.00   0.0  0
 0FW  CONST_53  HAU   CAU  CBC  CAN  180.00   0.0  0
 0FW  CONST_54  HAP   CAP  CBD  CAO  180.00   0.0  0
 0FW  CONST_55  HAO   CAO  CBD  CAP  180.00   0.0  0
 0FW  CONST_56  HAR   CAR  CBF  CAQ  180.00   0.0  0
 0FW  CONST_57  HAQ   CAQ  CBF  CAR  180.00   0.0  0
 0FW  CONST_58  HAN   CAN  CBC  CAU  180.00   0.0  0
 0FW  CONST_59  HAI   CAI  CAJ  CBA  180.00   0.0  0
 0FW  CONST_60  HAS   CAS  CAN  CBC  180.00   0.0  0
 0FW  CONST_61  CBD   CAZ  NAV  CBA  180.00   0.0  0
 0FW  CONST_62  CAZ   NAV  CBA  CAJ  180.00   0.0  0
 0FW  CONST_63  CAZ   NAV  CBA  CAT    0.00   0.0  0
 0FW  CONST_64  HNAV  NAV  CBA  CAJ    0.00   0.0  0
 0FW  CONST_65  CBA   NAV  CAZ  OAC    0.00   0.0  0
 0FW  Var_01    CAS   CBG  CAX  OAA  131.95  30.0  2
 0FW  Var_02    CAU   CBH  CAY  OAB  -49.16  30.0  3
 0FW  Var_03    CAO   CBD  CAZ  OAC   28.93  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
 0FW  plan-1  CAF   0.020
 0FW  plan-1  CAG   0.020
 0FW  plan-1  CAH   0.020
 0FW  plan-1  CAL   0.020
 0FW  plan-1  CAM   0.020
 0FW  plan-1  CBE   0.020
 0FW  plan-1  CBF   0.020
 0FW  plan-1  HAF   0.020
 0FW  plan-1  HAG   0.020
 0FW  plan-1  HAH   0.020
 0FW  plan-1  HAL   0.020
 0FW  plan-1  HAM   0.020
 0FW  plan-2  CAI   0.020
 0FW  plan-2  CAJ   0.020
 0FW  plan-2  CAK   0.020
 0FW  plan-2  CAT   0.020
 0FW  plan-2  CBA   0.020
 0FW  plan-2  CBB   0.020
 0FW  plan-2  HAI   0.020
 0FW  plan-2  HAJ   0.020
 0FW  plan-2  HAK   0.020
 0FW  plan-2  HAT   0.020
 0FW  plan-2  OAW   0.020
 0FW  plan-2  NAV   0.020
 0FW  plan-3  CAO   0.020
 0FW  plan-3  CAP   0.020
 0FW  plan-3  CAQ   0.020
 0FW  plan-3  CAR   0.020
 0FW  plan-3  CAZ   0.020
 0FW  plan-3  CBD   0.020
 0FW  plan-3  CBE   0.020
 0FW  plan-3  CBF   0.020
 0FW  plan-3  HAO   0.020
 0FW  plan-3  HAP   0.020
 0FW  plan-3  HAQ   0.020
 0FW  plan-3  HAR   0.020
 0FW  plan-4  CAN   0.020
 0FW  plan-4  CAS   0.020
 0FW  plan-4  CAU   0.020
 0FW  plan-4  CAX   0.020
 0FW  plan-4  CBC   0.020
 0FW  plan-4  CBG   0.020
 0FW  plan-4  CBH   0.020
 0FW  plan-4  HAN   0.020
 0FW  plan-4  HAS   0.020
 0FW  plan-4  HAU   0.020
 0FW  plan-4  CAY   0.020
 0FW  plan-4  OAW   0.020
 0FW  plan-5  OAC   0.020
 0FW  plan-5  CAZ   0.020
 0FW  plan-5  CBA   0.020
 0FW  plan-5  CBD   0.020
 0FW  plan-5  HNAV  0.020
 0FW  plan-5  NAV   0.020
 0FW  plan-6  OAA   0.020
 0FW  plan-6  OAD   0.020
 0FW  plan-6  CAX   0.020
 0FW  plan-6  CBG   0.020
 0FW  plan-7  OAB   0.020
 0FW  plan-7  OAE   0.020
 0FW  plan-7  CBH   0.020
 0FW  plan-7  CAY   0.020

