# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:41:05 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: {benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CC(=O)Nc1cccc(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
 EOB  EOB  '{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)'  ligand  32  22  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EOB
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
 EOB  OAF   O  OP    -1  -0.877   5.0113  -2.7765  -0.9930
 EOB  PAU   P  P      0   1.182   4.0947  -1.7952  -0.2696
 EOB  OAE   O  OP    -1  -0.873   2.5965  -1.9616  -0.6449
 EOB  OAC   O  O      0  -0.877   4.3343  -1.6588   1.2302
 EOB  CAM   C  CH2    0  -0.863   4.5011  -0.1126  -1.0055
 EOB  CAQ   C  C      0   0.494   3.6005   1.0083  -0.5594
 EOB  OAA   O  O      0  -0.505   4.0162   2.1151  -0.2348
 EOB  NAO   N  NH1    0  -0.775   2.2879   0.6588  -0.5729
 EOB  CAS   C  CR6    0   0.400   1.1794   1.4357  -0.2643
 EOB  CAL   C  CR16   0  -0.485  -0.0088   0.7532   0.0049
 EOB  CAJ   C  CR16   0  -0.351   1.1706   2.8349  -0.2508
 EOB  CAI   C  CR16   0  -0.237  -0.0177   3.4931   0.0271
 EOB  CAK   C  CR16   0  -0.352  -1.2014   2.8228   0.2945
 EOB  CAT   C  CR6    0   0.400  -1.2012   1.4234   0.2852
 EOB  NAP   N  NH1    0  -0.775  -2.3045   0.6349   0.5827
 EOB  CAR   C  C      0   0.494  -3.6190   0.9767   0.5737
 EOB  OAB   O  O      0  -0.505  -4.0413   2.0857   0.2655
 EOB  CAN   C  CH2    0  -0.863  -4.5131  -0.1560   1.0034
 EOB  PAV   P  P      0   1.182  -4.0952  -1.8247   0.2433
 EOB  OAH   O  OP    -1  -0.877  -5.0031  -2.8237   0.9533
 EOB  OAG   O  OP    -1  -0.877  -4.3371  -1.6688  -1.2542
 EOB  OAD   O  O      0  -0.873  -2.5949  -1.9855   0.6139
 EOB  HAM1  H  HCH2   0   0.228   5.5363   0.1657  -0.7992
 EOB  HAM2  H  HCH2   0   0.241   4.4057  -0.1990  -2.0937
 EOB  HAO   H  HNH1   0   0.428   2.1564  -0.3804  -0.6647
 EOB  HAL   H  HCR6   0   0.255  -0.0052  -0.3320  -0.0039
 EOB  HAJ   H  HCR6   0   0.258   2.0637   3.4009  -0.4573
 EOB  HAI   H  HCR6   0   0.246  -0.0212   4.5763   0.0359
 EOB  HAK   H  HCR6   0   0.259  -2.0983   3.3793   0.5110
 EOB  HAP   H  HNH1   0   0.429  -2.1669  -0.4056   0.6582
 EOB  HAN1  H  HCH2   0   0.241  -4.4184  -0.2570   2.0905
 EOB  HAN2  H  HCH2   0   0.229  -5.5498   0.1181   0.7996

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
 EOB  OAF  PAU   deloc     1.525  0.020  1.525
 EOB  PAU  OAE   deloc     1.553  0.020  1.553
 EOB  PAU  OAC   deloc     1.525  0.020  1.525
 EOB  PAU  CAM   single    1.881  0.020  1.881
 EOB  CAM  CAQ   single    1.505  0.020  1.505
 EOB  CAM  HAM1  single    0.970  0.020  1.090
 EOB  CAM  HAM2  single    0.970  0.020  1.090
 EOB  CAQ  OAA   double    1.226  0.020  1.226
 EOB  CAQ  NAO   single    1.358  0.020  1.358
 EOB  NAO  CAS   single    1.388  0.020  1.388
 EOB  NAO  HAO   single    0.860  0.020  1.020
 EOB  CAS  CAL   aromatic  1.396  0.020  1.396
 EOB  CAS  CAJ   aromatic  1.399  0.020  1.399
 EOB  CAL  CAT   aromatic  1.396  0.020  1.396
 EOB  CAL  HAL   single    0.930  0.020  1.080
 EOB  CAJ  CAI   aromatic  1.387  0.020  1.387
 EOB  CAJ  HAJ   single    0.930  0.020  1.080
 EOB  CAI  CAK   aromatic  1.386  0.020  1.386
 EOB  CAI  HAI   single    0.930  0.020  1.080
 EOB  CAK  CAT   aromatic  1.399  0.020  1.399
 EOB  CAK  HAK   single    0.930  0.020  1.080
 EOB  CAT  NAP   single    1.388  0.020  1.388
 EOB  NAP  CAR   single    1.358  0.020  1.358
 EOB  NAP  HAP   single    0.860  0.020  1.020
 EOB  CAR  OAB   double    1.226  0.020  1.226
 EOB  CAR  CAN   single    1.506  0.020  1.506
 EOB  CAN  PAV   single    1.881  0.020  1.881
 EOB  CAN  HAN1  single    0.970  0.020  1.090
 EOB  CAN  HAN2  single    0.970  0.020  1.090
 EOB  PAV  OAH   deloc     1.525  0.020  1.525
 EOB  PAV  OAG   deloc     1.525  0.020  1.525
 EOB  PAV  OAD   deloc     1.554  0.020  1.554

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
 EOB  CAM   PAU  OAC   105.72  3.000
 EOB  CAM   PAU  OAE   102.11  3.000
 EOB  OAC   PAU  OAE   113.50  3.000
 EOB  CAM   PAU  OAF   105.08  3.000
 EOB  OAC   PAU  OAF   115.44  3.000
 EOB  OAE   PAU  OAF   113.33  3.000
 EOB  HAM2  CAM  HAM1  106.88  3.000
 EOB  HAM2  CAM  CAQ   107.51  3.000
 EOB  HAM1  CAM  CAQ   108.75  3.000
 EOB  HAM2  CAM  PAU   107.41  3.000
 EOB  HAM1  CAM  PAU   111.04  3.000
 EOB  CAQ   CAM  PAU   114.89  3.000
 EOB  NAO   CAQ  OAA   124.23  3.000
 EOB  NAO   CAQ  CAM   112.55  3.000
 EOB  OAA   CAQ  CAM   123.21  3.000
 EOB  HAO   NAO  CAS   118.20  3.000
 EOB  HAO   NAO  CAQ   112.09  3.000
 EOB  CAS   NAO  CAQ   128.71  3.000
 EOB  CAJ   CAS  CAL   118.79  3.000
 EOB  CAJ   CAS  NAO   124.52  3.000
 EOB  CAL   CAS  NAO   116.66  3.000
 EOB  HAL   CAL  CAT   118.97  3.000
 EOB  HAL   CAL  CAS   118.97  3.000
 EOB  CAT   CAL  CAS   122.05  3.000
 EOB  HAJ   CAJ  CAI   119.97  3.000
 EOB  HAJ   CAJ  CAS   121.22  3.000
 EOB  CAI   CAJ  CAS   118.82  3.000
 EOB  HAI   CAI  CAK   118.63  3.000
 EOB  HAI   CAI  CAJ   118.63  3.000
 EOB  CAK   CAI  CAJ   122.74  3.000
 EOB  HAK   CAK  CAT   121.19  3.000
 EOB  HAK   CAK  CAI   119.99  3.000
 EOB  CAT   CAK  CAI   118.82  3.000
 EOB  NAP   CAT  CAK   124.50  3.000
 EOB  NAP   CAT  CAL   116.68  3.000
 EOB  CAK   CAT  CAL   118.78  3.000
 EOB  HAP   NAP  CAR   112.08  3.000
 EOB  HAP   NAP  CAT   118.23  3.000
 EOB  CAR   NAP  CAT   128.66  3.000
 EOB  CAN   CAR  OAB   123.20  3.000
 EOB  CAN   CAR  NAP   112.55  3.000
 EOB  OAB   CAR  NAP   124.24  3.000
 EOB  HAN2  CAN  HAN1  106.88  3.000
 EOB  HAN2  CAN  PAV   111.00  3.000
 EOB  HAN1  CAN  PAV   107.45  3.000
 EOB  HAN2  CAN  CAR   108.77  3.000
 EOB  HAN1  CAN  CAR   107.52  3.000
 EOB  PAV   CAN  CAR   114.85  3.000
 EOB  OAD   PAV  OAG   113.45  3.000
 EOB  OAD   PAV  OAH   113.32  3.000
 EOB  OAG   PAV  OAH   115.45  3.000
 EOB  OAD   PAV  CAN   102.12  3.000
 EOB  OAG   PAV  CAN   105.72  3.000
 EOB  OAH   PAV  CAN   105.12  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
 EOB  CONST_01  CAK  CAT  CAL  CAS    0.00   0.0  0
 EOB  CONST_02  CAK  CAI  CAJ  CAS    0.00   0.0  0
 EOB  CONST_03  CAI  CAJ  CAS  CAL    0.00   0.0  0
 EOB  CONST_04  CAI  CAK  CAT  CAL    0.00   0.0  0
 EOB  CONST_05  CAT  CAL  CAS  CAJ    0.00   0.0  0
 EOB  CONST_06  CAT  CAK  CAI  CAJ    0.00   0.0  0
 EOB  CONST_07  CAT  CAL  CAS  NAO  180.00   0.0  0
 EOB  CONST_08  CAI  CAJ  CAS  NAO  180.00   0.0  0
 EOB  CONST_09  NAP  CAT  CAL  CAS  180.00   0.0  0
 EOB  CONST_10  NAP  CAT  CAK  CAI  180.00   0.0  0
 EOB  CONST_11  HAI  CAI  CAJ  CAS  180.00   0.0  0
 EOB  CONST_12  HAJ  CAJ  CAS  CAL  180.00   0.0  0
 EOB  CONST_13  HAK  CAK  CAT  CAL  180.00   0.0  0
 EOB  CONST_14  HAL  CAL  CAS  CAJ  180.00   0.0  0
 EOB  CONST_19  HAO  NAO  CAS  CAL    0.00   0.0  0
 EOB  CONST_20  HAP  NAP  CAT  CAL    0.00   0.0  0
 EOB  CONST_21  CAS  NAO  CAQ  CAM  180.00   0.0  0
 EOB  CONST_22  CAS  NAO  CAQ  OAA    0.00   0.0  0
 EOB  CONST_23  OAB  CAR  NAP  CAT    0.00   0.0  0
 EOB  CONST_24  CAN  CAR  NAP  CAT  180.00   0.0  0
 EOB  Var_01    CAQ  CAM  PAU  OAF  173.11  30.0  3
 EOB  Var_02    OAA  CAQ  CAM  PAU  136.09  30.0  3
 EOB  Var_03    PAV  CAN  CAR  NAP  -44.59  30.0  3
 EOB  Var_04    OAH  PAV  CAN  CAR  172.98  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
 EOB  plan-1  NAO  0.020
 EOB  plan-1  CAS  0.020
 EOB  plan-1  CAL  0.020
 EOB  plan-1  CAJ  0.020
 EOB  plan-1  CAI  0.020
 EOB  plan-1  CAK  0.020
 EOB  plan-1  CAT  0.020
 EOB  plan-1  NAP  0.020
 EOB  plan-1  HAL  0.020
 EOB  plan-1  HAJ  0.020
 EOB  plan-1  HAI  0.020
 EOB  plan-1  HAK  0.020
 EOB  plan-2  CAM  0.020
 EOB  plan-2  CAQ  0.020
 EOB  plan-2  OAA  0.020
 EOB  plan-2  NAO  0.020
 EOB  plan-2  CAS  0.020
 EOB  plan-2  HAO  0.020
 EOB  plan-3  CAT  0.020
 EOB  plan-3  NAP  0.020
 EOB  plan-3  CAR  0.020
 EOB  plan-3  OAB  0.020
 EOB  plan-3  CAN  0.020
 EOB  plan-3  HAP  0.020

