# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:36:32 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br
#
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
 2BE  2BE  4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide  ligand  31  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BE
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
 2BE  CAJ   C   CR16  0  -0.269  -5.7530  -1.1488  -0.3763
 2BE  CAH   C   CR16  0  -0.197  -7.0925  -0.8047  -0.4191
 2BE  CAP   C   CR6   0  -0.038  -7.4741   0.4695  -0.0244
 2BE  CLAD  CL  CL    0  -0.111  -9.1456   0.9067  -0.0668
 2BE  CAI   C   CR16  0  -0.194  -6.5401   1.3967   0.4102
 2BE  CAK   C   CR16  0  -0.291  -5.2006   1.0436   0.4376
 2BE  CAT   C   CR6   0  -0.039  -4.7935  -0.2279   0.0386
 2BE  CAO   C   C     0   0.552  -3.3731  -0.6719   0.0732
 2BE  OAA   O   O     0  -0.446  -3.0590  -1.8396   0.1975
 2BE  NAN   N   NH1   0  -0.525  -2.4542   0.3235  -0.0538
 2BE  NAM   N   N     0  -0.297  -1.1497   0.0213   0.0113
 2BE  CAG   C   C1    0   0.050  -0.2770   0.9369  -0.1520
 2BE  CAU   C   CR6   0  -0.117   1.1344   0.6130  -0.0821
 2BE  CAL   C   CR16  0  -0.273   2.0735   1.6294  -0.2423
 2BE  CAS   C   CR6   0  -0.247   3.4241   1.3712  -0.1838
 2BE  BRAE  BR  BR    0  -0.016   4.6655   2.7668  -0.3996
 2BE  CAQ   C   CR6   0   0.485   3.8954   0.0702   0.0376
 2BE  OAB   O   OH1   0  -0.584   5.2096  -0.1106   0.0840
 2BE  CAV   C   CR6   0  -0.372   2.9545  -0.9498   0.1952
 2BE  BRAF  BR  BR    0   0.006   3.5295  -2.7157   0.4901
 2BE  CAR   C   CR6   0   0.429   1.5815  -0.7048   0.1410
 2BE  OAC   O   OH1   0  -0.605   0.7525  -1.7242   0.2995
 2BE  HAJ   H   HCR6  0   0.276  -5.4543  -2.1430  -0.6796
 2BE  HAH   H   HCR6  0   0.289  -7.8296  -1.5219  -0.7531
 2BE  HAI   H   HCR6  0   0.291  -6.8493   2.3812   0.7324
 2BE  HAK   H   HCR6  0   0.276  -4.4901   1.7743   0.8029
 2BE  HNAN  H   HNH1  0   0.425  -2.7332   1.2693  -0.2848
 2BE  HAG   H   H     0   0.279  -0.5487   1.9748  -0.3480
 2BE  HAL   H   HCR6  0   0.291   1.7229   2.6388  -0.4161
 2BE  HOAB  H   HOH1  0   0.485   5.4523  -1.0320   0.2471
 2BE  HOAC  H   HOH1  0   0.486  -0.1773  -1.3915   0.2434

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
 2BE  CAJ  CAH   aromatic  1.384  0.020  1.384
 2BE  CAJ  CAT   aromatic  1.393  0.020  1.393
 2BE  CAH  CAP   aromatic  1.387  0.020  1.387
 2BE  CAP  CLAD  single    1.728  0.020  1.728
 2BE  CAP  CAI   aromatic  1.386  0.020  1.386
 2BE  CAI  CAK   aromatic  1.386  0.020  1.386
 2BE  CAK  CAT   aromatic  1.393  0.020  1.393
 2BE  CAT  CAO   single    1.489  0.020  1.489
 2BE  CAO  OAA   double    1.216  0.020  1.216
 2BE  CAO  NAN   single    1.361  0.020  1.361
 2BE  NAN  NAM   single    1.341  0.020  1.341
 2BE  NAM  CAG   double    1.275  0.020  1.275
 2BE  CAG  CAU   single    1.450  0.020  1.450
 2BE  CAU  CAL   aromatic  1.393  0.020  1.393
 2BE  CAU  CAR   aromatic  1.409  0.020  1.409
 2BE  CAL  CAS   aromatic  1.376  0.020  1.376
 2BE  CAS  BRAE  single    1.880  0.020  1.880
 2BE  CAS  CAQ   aromatic  1.401  0.020  1.401
 2BE  CAQ  OAB   single    1.327  0.020  1.327
 2BE  CAQ  CAV   aromatic  1.397  0.020  1.397
 2BE  CAV  BRAF  single    1.880  0.020  1.880
 2BE  CAV  CAR   aromatic  1.396  0.020  1.396
 2BE  CAR  OAC   single    1.323  0.020  1.323
 2BE  CAJ  HAJ   single    0.930  0.020  1.080
 2BE  CAH  HAH   single    0.930  0.020  1.080
 2BE  CAI  HAI   single    0.930  0.020  1.080
 2BE  CAK  HAK   single    0.930  0.020  1.080
 2BE  NAN  HNAN  single    0.860  0.020  1.020
 2BE  CAG  HAG   single    0.930  0.020  1.080
 2BE  CAL  HAL   single    0.930  0.020  1.080
 2BE  OAB  HOAB  single    0.850  0.020  0.980
 2BE  OAC  HOAC  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
 2BE  HAJ   CAJ  CAT   120.06  3.000
 2BE  HAJ   CAJ  CAH   119.16  3.000
 2BE  CAT   CAJ  CAH   120.77  3.000
 2BE  HAH   CAH  CAP   120.63  3.000
 2BE  HAH   CAH  CAJ   120.31  3.000
 2BE  CAP   CAH  CAJ   119.07  3.000
 2BE  CAI   CAP  CLAD  119.35  3.000
 2BE  CAI   CAP  CAH   121.22  3.000
 2BE  CLAD  CAP  CAH   119.43  3.000
 2BE  HAI   CAI  CAK   120.18  3.000
 2BE  HAI   CAI  CAP   120.66  3.000
 2BE  CAK   CAI  CAP   119.16  3.000
 2BE  HAK   CAK  CAT   121.37  3.000
 2BE  HAK   CAK  CAI   117.98  3.000
 2BE  CAT   CAK  CAI   120.62  3.000
 2BE  CAO   CAT  CAK   122.98  3.000
 2BE  CAO   CAT  CAJ   117.83  3.000
 2BE  CAK   CAT  CAJ   119.16  3.000
 2BE  NAN   CAO  OAA   122.54  3.000
 2BE  NAN   CAO  CAT   115.08  3.000
 2BE  OAA   CAO  CAT   122.38  3.000
 2BE  HNAN  NAN  NAM   119.32  3.000
 2BE  HNAN  NAN  CAO   121.23  3.000
 2BE  NAM   NAN  CAO   119.19  3.000
 2BE  CAG   NAM  NAN   119.85  3.000
 2BE  HAG   CAG  CAU   117.63  3.000
 2BE  HAG   CAG  NAM   122.40  3.000
 2BE  CAU   CAG  NAM   119.97  3.000
 2BE  CAR   CAU  CAL   119.11  3.000
 2BE  CAR   CAU  CAG   121.70  3.000
 2BE  CAL   CAU  CAG   119.19  3.000
 2BE  HAL   CAL  CAS   119.97  3.000
 2BE  HAL   CAL  CAU   118.71  3.000
 2BE  CAS   CAL  CAU   121.32  3.000
 2BE  CAQ   CAS  BRAE  119.02  3.000
 2BE  CAQ   CAS  CAL   120.72  3.000
 2BE  BRAE  CAS  CAL   120.25  3.000
 2BE  CAV   CAQ  OAB   124.31  3.000
 2BE  CAV   CAQ  CAS   117.99  3.000
 2BE  OAB   CAQ  CAS   117.71  3.000
 2BE  HOAB  OAB  CAQ   112.59  3.000
 2BE  CAR   CAV  BRAF  118.15  3.000
 2BE  CAR   CAV  CAQ   122.02  3.000
 2BE  BRAF  CAV  CAQ   119.83  3.000
 2BE  OAC   CAR  CAV   118.45  3.000
 2BE  OAC   CAR  CAU   122.71  3.000
 2BE  CAV   CAR  CAU   118.84  3.000
 2BE  HOAC  OAC  CAR   108.85  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
 2BE  CONST_01  CAI   CAP  CAH  CAJ      0.00   0.0  0
 2BE  CONST_02  CAI   CAK  CAT  CAJ      0.00   0.0  0
 2BE  CONST_03  CAK   CAT  CAJ  CAH      0.00   0.0  0
 2BE  CONST_04  CAK   CAI  CAP  CAH      0.00   0.0  0
 2BE  CONST_05  CAT   CAJ  CAH  CAP      0.00   0.0  0
 2BE  CONST_06  CAT   CAK  CAI  CAP      0.00   0.0  0
 2BE  CONST_07  CAQ   CAS  CAL  CAU      0.00   0.0  0
 2BE  CONST_08  CAQ   CAV  CAR  CAU      0.00   0.0  0
 2BE  CONST_09  CAV   CAR  CAU  CAL      0.00   0.0  0
 2BE  CONST_10  CAV   CAQ  CAS  CAL      0.00   0.0  0
 2BE  CONST_11  CAR   CAU  CAL  CAS      0.00   0.0  0
 2BE  CONST_12  CAR   CAV  CAQ  CAS      0.00   0.0  0
 2BE  CONST_13  CLAD  CAP  CAH  CAJ    180.00   0.0  0
 2BE  CONST_14  CAO   CAT  CAJ  CAH    180.00   0.0  0
 2BE  CONST_15  CAK   CAI  CAP  CLAD   180.00   0.0  0
 2BE  CONST_16  CAO   CAT  CAK  CAI    180.00   0.0  0
 2BE  CONST_17  CAS   CAL  CAU  CAG    180.00   0.0  0
 2BE  CONST_18  CAV   CAR  CAU  CAG    180.00   0.0  0
 2BE  CONST_19  BRAE  CAS  CAL  CAU    180.00   0.0  0
 2BE  CONST_20  BRAF  CAV  CAR  CAU    180.00   0.0  0
 2BE  CONST_21  OAC   CAR  CAU  CAL    180.00   0.0  0
 2BE  CONST_22  OAB   CAQ  CAS  CAL    180.00   0.0  0
 2BE  CONST_23  BRAF  CAV  CAQ  CAS    180.00   0.0  0
 2BE  CONST_24  CAV   CAQ  CAS  BRAE   180.00   0.0  0
 2BE  CONST_25  OAC   CAR  CAV  CAQ    180.00   0.0  0
 2BE  CONST_26  CAR   CAV  CAQ  OAB    180.00   0.0  0
 2BE  CONST_27  HAK   CAK  CAT  CAJ    180.00   0.0  0
 2BE  CONST_28  HAI   CAI  CAP  CAH    180.00   0.0  0
 2BE  CONST_29  HAJ   CAJ  CAH  CAP    180.00   0.0  0
 2BE  CONST_30  HAH   CAH  CAP  CAI    180.00   0.0  0
 2BE  CONST_31  HAL   CAL  CAS  CAQ    180.00   0.0  0
 2BE  CONST_32  NAM   NAN  CAO  CAT    180.00   0.0  0
 2BE  CONST_33  HNAN  NAN  CAO  CAT      0.00   0.0  0
 2BE  CONST_34  NAM   NAN  CAO  OAA      0.00   0.0  0
 2BE  Var_01    OAA   CAO  CAT  CAJ    -25.04  30.0  2
 2BE  Var_02    CAL   CAU  CAG  NAM   -179.01  30.0  2
 2BE  Var_03    CAU   CAG  NAM  NAN    180.00   0.0  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
 2BE  plan-1  CAJ   0.020
 2BE  plan-1  CAH   0.020
 2BE  plan-1  CAP   0.020
 2BE  plan-1  CLAD  0.020
 2BE  plan-1  CAI   0.020
 2BE  plan-1  CAK   0.020
 2BE  plan-1  CAT   0.020
 2BE  plan-1  CAO   0.020
 2BE  plan-1  HAJ   0.020
 2BE  plan-1  HAH   0.020
 2BE  plan-1  HAI   0.020
 2BE  plan-1  HAK   0.020
 2BE  plan-2  CAG   0.020
 2BE  plan-2  CAU   0.020
 2BE  plan-2  CAL   0.020
 2BE  plan-2  CAS   0.020
 2BE  plan-2  BRAE  0.020
 2BE  plan-2  CAQ   0.020
 2BE  plan-2  OAB   0.020
 2BE  plan-2  CAV   0.020
 2BE  plan-2  BRAF  0.020
 2BE  plan-2  CAR   0.020
 2BE  plan-2  OAC   0.020
 2BE  plan-2  HAL   0.020
 2BE  plan-3  CAT   0.020
 2BE  plan-3  CAO   0.020
 2BE  plan-3  OAA   0.020
 2BE  plan-3  NAN   0.020
 2BE  plan-3  NAM   0.020
 2BE  plan-3  HNAN  0.020
 2BE  plan-4  NAN   0.020
 2BE  plan-4  NAM   0.020
 2BE  plan-4  CAG   0.020
 2BE  plan-4  CAU   0.020
 2BE  plan-4  HAG   0.020

