# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:10:59 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 3,5-bis[(phosphonoacetyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1
#
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
 EOZ  EOZ  '3,5-bis[(phosphonoacetyl)amino]benzoic acid'  ligand  34  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EOZ
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
 EOZ  OAD   O  OP    -1  -0.878  -5.0652  -0.7394   2.0100
 EOZ  PAX   P  P      0   1.180  -5.3775  -0.0317   0.6955
 EOZ  OAH   O  OP    -1  -0.878  -6.8263  -0.1303   0.2282
 EOZ  OAG   O  O      0  -0.874  -4.8060   1.4108   0.6181
 EOZ  CAN   C  CH2    0  -0.862  -4.3764  -0.9289  -0.6180
 EOZ  CAS   C  C      0   0.495  -2.8796  -0.8156  -0.4776
 EOZ  OAB   O  O      0  -0.506  -2.1186  -1.7619  -0.6536
 EOZ  NAP   N  NH1    0  -0.778  -2.4795   0.4415  -0.1663
 EOZ  CAU   C  CR6    0   0.422  -1.1955   0.9586  -0.0407
 EOZ  CAK   C  CR16   0  -0.478  -0.0307   0.2676  -0.3636
 EOZ  CAL   C  CR16   0  -0.446  -1.0969   2.2787   0.4159
 EOZ  CAW   C  CR6    0  -0.070   0.1378   2.8929   0.5432
 EOZ  CAR   C  C      0   0.399   0.2249   4.3364   1.0331
 EOZ  OAA   O  OC    -1  -0.595   1.3656   4.8295   1.1294
 EOZ  OAF   O  O      0  -0.596  -0.8524   4.9071   1.2939
 EOZ  CAM   C  CR16   0  -0.415   1.3024   2.2009   0.2169
 EOZ  CAV   C  CR6    0   0.430   1.2206   0.8872  -0.2442
 EOZ  NAQ   N  NH1    0  -0.779   2.3092   0.1166  -0.6408
 EOZ  CAT   C  C      0   0.495   3.6360   0.3579  -0.5039
 EOZ  OAC   O  O      0  -0.508   4.1101   1.3367   0.0643
 EOZ  CAO   C  CH2    0  -0.862   4.4878  -0.7019  -1.1544
 EOZ  PAY   P  P      0   1.181   3.9297  -2.4708  -0.8518
 EOZ  OAI   O  OP    -1  -0.879   4.8306  -3.3292  -1.7344
 EOZ  OAE   O  OP    -1  -0.878   4.0760  -2.7017   0.6489
 EOZ  OAJ   O  O      0  -0.873   2.4539  -2.4329  -1.3345
 EOZ  HAN1  H  HCH2   0   0.240  -4.6465  -0.4974  -1.5885
 EOZ  HAN2  H  HCH2   0   0.228  -4.6438  -1.9866  -0.6604
 EOZ  HAP   H  HNH1   0   0.429  -3.2840   1.0569   0.1142
 EOZ  HAK   H  HCR6   0   0.271  -0.0809  -0.7531  -0.7115
 EOZ  HAL   H  HCR6   0   0.239  -1.9977   2.8254   0.6658
 EOZ  HAM   H  HCR6   0   0.252   2.2537   2.6937   0.3236
 EOZ  HAQ   H  HNH1   0   0.430   2.1157  -0.8532  -0.9921
 EOZ  HAO1  H  HCH2   0   0.239   4.4571  -0.5300  -2.2365
 EOZ  HAO2  H  HCH2   0   0.227   5.5237  -0.5561  -0.8433

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
 EOZ  OAD  PAX   deloc     1.525  0.020  1.525
 EOZ  PAX  OAH   deloc     1.525  0.020  1.525
 EOZ  PAX  OAG   deloc     1.554  0.020  1.554
 EOZ  PAX  CAN   single    1.879  0.020  1.879
 EOZ  CAN  CAS   single    1.508  0.020  1.508
 EOZ  CAN  HAN1  single    0.970  0.020  1.090
 EOZ  CAN  HAN2  single    0.970  0.020  1.090
 EOZ  CAS  OAB   double    1.227  0.020  1.227
 EOZ  CAS  NAP   single    1.355  0.020  1.355
 EOZ  NAP  CAU   single    1.390  0.020  1.390
 EOZ  NAP  HAP   single    0.860  0.020  1.020
 EOZ  CAU  CAK   aromatic  1.392  0.020  1.392
 EOZ  CAU  CAL   aromatic  1.400  0.020  1.400
 EOZ  CAK  CAV   aromatic  1.401  0.020  1.401
 EOZ  CAK  HAK   single    0.930  0.020  1.080
 EOZ  CAL  CAW   aromatic  1.385  0.020  1.385
 EOZ  CAL  HAL   single    0.930  0.020  1.080
 EOZ  CAW  CAR   single    1.527  0.020  1.527
 EOZ  CAW  CAM   aromatic  1.393  0.020  1.393
 EOZ  CAR  OAA   deloc     1.246  0.020  1.246
 EOZ  CAR  OAF   deloc     1.247  0.020  1.247
 EOZ  CAM  CAV   aromatic  1.395  0.020  1.395
 EOZ  CAM  HAM   single    0.930  0.020  1.080
 EOZ  CAV  NAQ   single    1.391  0.020  1.391
 EOZ  NAQ  CAT   single    1.356  0.020  1.356
 EOZ  NAQ  HAQ   single    0.860  0.020  1.020
 EOZ  CAT  OAC   double    1.227  0.020  1.227
 EOZ  CAT  CAO   single    1.507  0.020  1.507
 EOZ  CAO  PAY   single    1.879  0.020  1.879
 EOZ  CAO  HAO1  single    0.970  0.020  1.090
 EOZ  CAO  HAO2  single    0.970  0.020  1.090
 EOZ  PAY  OAI   deloc     1.526  0.020  1.526
 EOZ  PAY  OAE   deloc     1.525  0.020  1.525
 EOZ  PAY  OAJ   deloc     1.553  0.020  1.553

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
 EOZ  CAN   PAX  OAG   102.27  3.000
 EOZ  CAN   PAX  OAH   105.13  3.000
 EOZ  OAG   PAX  OAH   113.21  3.000
 EOZ  CAN   PAX  OAD   105.77  3.000
 EOZ  OAG   PAX  OAD   113.48  3.000
 EOZ  OAH   PAX  OAD   115.37  3.000
 EOZ  HAN2  CAN  HAN1  106.66  3.000
 EOZ  HAN2  CAN  CAS   108.64  3.000
 EOZ  HAN1  CAN  CAS   107.31  3.000
 EOZ  HAN2  CAN  PAX   111.05  3.000
 EOZ  HAN1  CAN  PAX   107.44  3.000
 EOZ  CAS   CAN  PAX   115.33  3.000
 EOZ  NAP   CAS  OAB   124.41  3.000
 EOZ  NAP   CAS  CAN   112.59  3.000
 EOZ  OAB   CAS  CAN   122.99  3.000
 EOZ  HAP   NAP  CAU   117.72  3.000
 EOZ  HAP   NAP  CAS   112.23  3.000
 EOZ  CAU   NAP  CAS   129.68  3.000
 EOZ  CAL   CAU  CAK   118.99  3.000
 EOZ  CAL   CAU  NAP   116.44  3.000
 EOZ  CAK   CAU  NAP   124.56  3.000
 EOZ  HAK   CAK  CAV   119.15  3.000
 EOZ  HAK   CAK  CAU   120.34  3.000
 EOZ  CAV   CAK  CAU   120.52  3.000
 EOZ  HAL   CAL  CAW   119.77  3.000
 EOZ  HAL   CAL  CAU   119.51  3.000
 EOZ  CAW   CAL  CAU   120.72  3.000
 EOZ  CAM   CAW  CAR   119.80  3.000
 EOZ  CAM   CAW  CAL   120.22  3.000
 EOZ  CAR   CAW  CAL   119.98  3.000
 EOZ  OAF   CAR  OAA   126.41  3.000
 EOZ  OAF   CAR  CAW   116.78  3.000
 EOZ  OAA   CAR  CAW   116.81  3.000
 EOZ  HAM   CAM  CAV   121.05  3.000
 EOZ  HAM   CAM  CAW   119.21  3.000
 EOZ  CAV   CAM  CAW   119.74  3.000
 EOZ  NAQ   CAV  CAM   124.75  3.000
 EOZ  NAQ   CAV  CAK   115.43  3.000
 EOZ  CAM   CAV  CAK   119.81  3.000
 EOZ  HAQ   NAQ  CAT   112.25  3.000
 EOZ  HAQ   NAQ  CAV   117.58  3.000
 EOZ  CAT   NAQ  CAV   129.68  3.000
 EOZ  CAO   CAT  OAC   122.85  3.000
 EOZ  CAO   CAT  NAQ   112.61  3.000
 EOZ  OAC   CAT  NAQ   124.53  3.000
 EOZ  HAO2  CAO  HAO1  106.68  3.000
 EOZ  HAO2  CAO  PAY   111.20  3.000
 EOZ  HAO1  CAO  PAY   107.35  3.000
 EOZ  HAO2  CAO  CAT   108.63  3.000
 EOZ  HAO1  CAO  CAT   107.46  3.000
 EOZ  PAY   CAO  CAT   115.12  3.000
 EOZ  OAJ   PAY  OAE   113.62  3.000
 EOZ  OAJ   PAY  OAI   113.26  3.000
 EOZ  OAE   PAY  OAI   115.30  3.000
 EOZ  OAJ   PAY  CAO   102.07  3.000
 EOZ  OAE   PAY  CAO   105.81  3.000
 EOZ  OAI   PAY  CAO   105.14  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
 EOZ  CONST_01  CAM  CAV  CAK  CAU    0.00   0.0  0
 EOZ  CONST_02  CAM  CAW  CAL  CAU    0.00   0.0  0
 EOZ  CONST_03  CAW  CAL  CAU  CAK    0.00   0.0  0
 EOZ  CONST_04  CAW  CAM  CAV  CAK    0.00   0.0  0
 EOZ  CONST_05  CAV  CAK  CAU  CAL    0.00   0.0  0
 EOZ  CONST_06  CAV  CAM  CAW  CAL    0.00   0.0  0
 EOZ  CONST_07  CAV  CAK  CAU  NAP  180.00   0.0  0
 EOZ  CONST_08  CAW  CAL  CAU  NAP  180.00   0.0  0
 EOZ  CONST_09  NAQ  CAV  CAK  CAU  180.00   0.0  0
 EOZ  CONST_10  CAR  CAW  CAL  CAU  180.00   0.0  0
 EOZ  CONST_11  NAQ  CAV  CAM  CAW  180.00   0.0  0
 EOZ  CONST_12  CAV  CAM  CAW  CAR  180.00   0.0  0
 EOZ  CONST_13  HAL  CAL  CAU  CAK  180.00   0.0  0
 EOZ  CONST_14  HAM  CAM  CAV  CAK  180.00   0.0  0
 EOZ  CONST_15  HAK  CAK  CAU  CAL  180.00   0.0  0
 EOZ  CONST_16  CAK  CAU  NAP  CAS    0.00   0.0  0
 EOZ  CONST_17  CAL  CAU  NAP  CAS  180.00   0.0  0
 EOZ  CONST_18  CAT  NAQ  CAV  CAK  180.00   0.0  0
 EOZ  CONST_19  CAT  NAQ  CAV  CAM    0.00   0.0  0
 EOZ  CONST_20  HAP  NAP  CAU  CAK  180.00   0.0  0
 EOZ  CONST_21  HAQ  NAQ  CAV  CAK    0.00   0.0  0
 EOZ  CONST_22  CAU  NAP  CAS  CAN  180.00   0.0  0
 EOZ  CONST_23  CAU  NAP  CAS  OAB    0.00   0.0  0
 EOZ  CONST_24  OAC  CAT  NAQ  CAV    0.00   0.0  0
 EOZ  CONST_25  CAO  CAT  NAQ  CAV  180.00   0.0  0
 EOZ  Var_01    OAA  CAR  CAW  CAL  179.80  30.0  2
 EOZ  Var_02    CAS  CAN  PAX  OAD  -65.19  30.0  3
 EOZ  Var_03    OAB  CAS  CAN  PAX  138.27  30.0  3
 EOZ  Var_04    PAY  CAO  CAT  NAQ  -43.62  30.0  3
 EOZ  Var_05    OAI  PAY  CAO  CAT  173.37  30.0  3

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
 EOZ  plan-1  NAP  0.020
 EOZ  plan-1  CAU  0.020
 EOZ  plan-1  CAK  0.020
 EOZ  plan-1  CAL  0.020
 EOZ  plan-1  CAW  0.020
 EOZ  plan-1  CAR  0.020
 EOZ  plan-1  CAM  0.020
 EOZ  plan-1  CAV  0.020
 EOZ  plan-1  NAQ  0.020
 EOZ  plan-1  HAK  0.020
 EOZ  plan-1  HAL  0.020
 EOZ  plan-1  HAM  0.020
 EOZ  plan-2  CAN  0.020
 EOZ  plan-2  CAS  0.020
 EOZ  plan-2  OAB  0.020
 EOZ  plan-2  NAP  0.020
 EOZ  plan-2  CAU  0.020
 EOZ  plan-2  HAP  0.020
 EOZ  plan-3  CAV  0.020
 EOZ  plan-3  NAQ  0.020
 EOZ  plan-3  CAT  0.020
 EOZ  plan-3  OAC  0.020
 EOZ  plan-3  CAO  0.020
 EOZ  plan-3  HAQ  0.020
 EOZ  plan-4  CAW  0.020
 EOZ  plan-4  CAR  0.020
 EOZ  plan-4  OAA  0.020
 EOZ  plan-4  OAF  0.020

