# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:20:03 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  39  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  OH1   0  -0.737  -4.8070  -2.9244   0.0626
 EOZ  PAX   P  P     0   1.375  -5.0973  -1.4383   0.5860
 EOZ  OAH   O  OH1   0  -0.741  -6.6825  -1.2132   0.5131
 EOZ  OAG   O  O     0  -0.706  -4.4475  -1.2380   1.9007
 EOZ  CAN   C  CH2   0  -0.878  -4.5548  -0.2779  -0.6953
 EOZ  CAS   C  C     0   0.536  -3.0429  -0.2412  -0.7304
 EOZ  OAB   O  O     0  -0.449  -2.3924  -1.2194  -1.0430
 EOZ  NAP   N  NH1   0  -0.744  -2.5125   0.9528  -0.3730
 EOZ  CAU   C  CR6   0   0.435  -1.1711   1.3283  -0.2755
 EOZ  CAK   C  CR16  0  -0.436  -0.1043   0.4967  -0.5926
 EOZ  CAL   C  CR16  0  -0.388  -0.9189   2.6254   0.1668
 EOZ  CAW   C  CR6   0  -0.053   0.3860   3.0716   0.2895
 EOZ  CAR   C  C     0   0.548   0.5899   4.4666   0.7673
 EOZ  OAA   O  OH1   0  -0.591   1.8662   4.8105   0.8355
 EOZ  OAF   O  O     0  -0.434  -0.3144   5.2100   1.0617
 EOZ  CAM   C  CR16  0  -0.363   1.4651   2.2481  -0.0221
 EOZ  CAV   C  CR6   0   0.453   1.2090   0.9551  -0.4667
 EOZ  NAQ   N  NH1   0  -0.734   2.2029   0.0382  -0.8155
 EOZ  CAT   C  C     0   0.516   3.5520   0.1840  -0.8008
 EOZ  OAC   O  O     0  -0.442   4.1342   1.1962  -0.4678
 EOZ  CAO   C  CH2   0  -0.882   4.2948  -1.0650  -1.2304
 EOZ  PAY   P  P     0   1.371   4.2984  -2.2971   0.0975
 EOZ  OAI   O  OH1   0  -0.737   5.3165  -3.3768  -0.5031
 EOZ  OAE   O  OH1   0  -0.741   5.0133  -1.5997   1.3524
 EOZ  OAJ   O  O     0  -0.700   2.9586  -2.7851   0.4951
 EOZ  HAD   H  HOH1  0   0.493  -5.2086  -3.1595  -0.7842
 EOZ  HAH   H  HOH1  0   0.498  -7.1831  -1.6626   1.2085
 EOZ  HAN1  H  HCH2  0   0.320  -4.9979   0.6951  -0.4772
 EOZ  HAN2  H  HCH2  0   0.335  -4.9257  -0.5967  -1.6718
 EOZ  HAP   H  HNH1  0   0.427  -3.1689   1.6809  -0.1366
 EOZ  HAK   H  HCR6  0   0.307  -0.2809  -0.5100  -0.9387
 EOZ  HAL   H  HCR6  0   0.282  -1.7424   3.2839   0.4126
 EOZ  HAA   H  HOH1  0   0.490   1.9471   5.7242   1.1474
 EOZ  HAM   H  HCR6  0   0.294   2.4756   2.6027   0.0802
 EOZ  HAQ   H  HNH1  0   0.421   1.8591  -0.8649  -1.1071
 EOZ  HAO1  H  HCH2  0   0.329   3.8304  -1.5213  -2.1080
 EOZ  HAO2  H  HCH2  0   0.333   5.3182  -0.7956  -1.4927
 EOZ  HAI   H  HOH1  0   0.500   5.3427  -4.2132  -0.0168
 EOZ  HAE   H  HOH1  0   0.495   5.9213  -1.3014   1.2086

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   single    1.602  0.020  1.602
 EOZ  OAD  HAD   single    0.850  0.020  0.980
 EOZ  PAX  OAH   single    1.603  0.020  1.603
 EOZ  PAX  OAG   double    1.480  0.020  1.480
 EOZ  PAX  CAN   single    1.812  0.020  1.812
 EOZ  OAH  HAH   single    0.850  0.020  0.980
 EOZ  CAN  CAS   single    1.513  0.020  1.513
 EOZ  CAN  HAN1  single    0.970  0.020  1.090
 EOZ  CAN  HAN2  single    0.970  0.020  1.090
 EOZ  CAS  OAB   double    1.216  0.020  1.216
 EOZ  CAS  NAP   single    1.355  0.020  1.355
 EOZ  NAP  CAU   single    1.396  0.020  1.396
 EOZ  NAP  HAP   single    0.860  0.020  1.020
 EOZ  CAU  CAK   aromatic  1.389  0.020  1.389
 EOZ  CAU  CAL   aromatic  1.394  0.020  1.394
 EOZ  CAK  CAV   aromatic  1.397  0.020  1.397
 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    1.489  0.020  1.489
 EOZ  CAW  CAM   aromatic  1.393  0.020  1.393
 EOZ  CAR  OAA   single    1.324  0.020  1.324
 EOZ  CAR  OAF   double    1.207  0.020  1.207
 EOZ  OAA  HAA   single    0.850  0.020  0.980
 EOZ  CAM  CAV   aromatic  1.391  0.020  1.391
 EOZ  CAM  HAM   single    0.930  0.020  1.080
 EOZ  CAV  NAQ   single    1.396  0.020  1.396
 EOZ  NAQ  CAT   single    1.357  0.020  1.357
 EOZ  NAQ  HAQ   single    0.860  0.020  1.020
 EOZ  CAT  OAC   double    1.214  0.020  1.214
 EOZ  CAT  CAO   single    1.515  0.020  1.515
 EOZ  CAO  PAY   single    1.812  0.020  1.812
 EOZ  CAO  HAO1  single    0.970  0.020  1.090
 EOZ  CAO  HAO2  single    0.970  0.020  1.090
 EOZ  PAY  OAI   single    1.601  0.020  1.601
 EOZ  PAY  OAE   single    1.604  0.020  1.604
 EOZ  PAY  OAJ   double    1.480  0.020  1.480
 EOZ  OAI  HAI   single    0.850  0.020  0.980
 EOZ  OAE  HAE   single    0.850  0.020  0.980

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  HAD   OAD  PAX   115.89  3.000
 EOZ  CAN   PAX  OAG   114.21  3.000
 EOZ  CAN   PAX  OAH   100.02  3.000
 EOZ  OAG   PAX  OAH   117.10  3.000
 EOZ  CAN   PAX  OAD   107.99  3.000
 EOZ  OAG   PAX  OAD   109.64  3.000
 EOZ  OAH   PAX  OAD   107.14  3.000
 EOZ  HAH   OAH  PAX   114.45  3.000
 EOZ  HAN2  CAN  HAN1  107.53  3.000
 EOZ  HAN2  CAN  CAS   109.01  3.000
 EOZ  HAN1  CAN  CAS   112.88  3.000
 EOZ  HAN2  CAN  PAX   110.10  3.000
 EOZ  HAN1  CAN  PAX   107.95  3.000
 EOZ  CAS   CAN  PAX   109.34  3.000
 EOZ  NAP   CAS  OAB   124.59  3.000
 EOZ  NAP   CAS  CAN   113.99  3.000
 EOZ  OAB   CAS  CAN   121.41  3.000
 EOZ  HAP   NAP  CAU   114.51  3.000
 EOZ  HAP   NAP  CAS   116.32  3.000
 EOZ  CAU   NAP  CAS   129.17  3.000
 EOZ  CAL   CAU  CAK   119.38  3.000
 EOZ  CAL   CAU  NAP   116.51  3.000
 EOZ  CAK   CAU  NAP   124.11  3.000
 EOZ  HAK   CAK  CAV   119.28  3.000
 EOZ  HAK   CAK  CAU   120.40  3.000
 EOZ  CAV   CAK  CAU   120.33  3.000
 EOZ  HAL   CAL  CAW   120.05  3.000
 EOZ  HAL   CAL  CAU   120.04  3.000
 EOZ  CAW   CAL  CAU   119.91  3.000
 EOZ  CAM   CAW  CAR   121.32  3.000
 EOZ  CAM   CAW  CAL   121.33  3.000
 EOZ  CAR   CAW  CAL   117.36  3.000
 EOZ  OAF   CAR  OAA   123.35  3.000
 EOZ  OAF   CAR  CAW   123.56  3.000
 EOZ  OAA   CAR  CAW   113.09  3.000
 EOZ  HAA   OAA  CAR   110.01  3.000
 EOZ  HAM   CAM  CAV   120.64  3.000
 EOZ  HAM   CAM  CAW   120.77  3.000
 EOZ  CAV   CAM  CAW   118.58  3.000
 EOZ  NAQ   CAV  CAM   124.00  3.000
 EOZ  NAQ   CAV  CAK   115.54  3.000
 EOZ  CAM   CAV  CAK   120.47  3.000
 EOZ  HAQ   NAQ  CAT   115.97  3.000
 EOZ  HAQ   NAQ  CAV   114.66  3.000
 EOZ  CAT   NAQ  CAV   129.37  3.000
 EOZ  CAO   CAT  OAC   121.99  3.000
 EOZ  CAO   CAT  NAQ   113.31  3.000
 EOZ  OAC   CAT  NAQ   124.69  3.000
 EOZ  HAO2  CAO  HAO1  107.99  3.000
 EOZ  HAO2  CAO  PAY   110.03  3.000
 EOZ  HAO1  CAO  PAY   107.79  3.000
 EOZ  HAO2  CAO  CAT   108.95  3.000
 EOZ  HAO1  CAO  CAT   111.32  3.000
 EOZ  PAY   CAO  CAT   110.72  3.000
 EOZ  OAJ   PAY  OAE   109.67  3.000
 EOZ  OAJ   PAY  OAI   117.00  3.000
 EOZ  OAE   PAY  OAI   107.66  3.000
 EOZ  OAJ   PAY  CAO   114.79  3.000
 EOZ  OAE   PAY  CAO   106.18  3.000
 EOZ  OAI   PAY  CAO   100.66  3.000
 EOZ  HAI   OAI  PAY   114.30  3.000
 EOZ  HAE   OAE  PAY   115.88  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  CONST_26  HAA  OAA  CAR  CAW   180.00   0.0  0
 EOZ  Var_01    OAA  CAR  CAW  CAL  -179.12  30.0  2
 EOZ  Var_02    CAS  CAN  PAX  OAD   -72.60  30.0  3
 EOZ  Var_03    OAB  CAS  CAN  PAX    64.56  30.0  3
 EOZ  Var_04    PAY  CAO  CAT  NAQ   -76.32  30.0  3
 EOZ  Var_05    OAI  PAY  CAO  CAT  -171.26  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
 EOZ  plan-4  HAA  0.020

