# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 00:40:14 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-bromo-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(Br)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
 4BE  4BE  4-bromo-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_4BE
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
 4BE  CAJ   C   CR16  0  -0.258  -4.8397  -1.3964   0.2988
 4BE  CAH   C   CR16  0  -0.213  -6.1909  -1.1006   0.3535
 4BE  CAP   C   CR6   0  -0.110  -6.6170   0.1745   0.0071
 4BE  BRAD  BR  BR    0  -0.025  -8.4545   0.5848   0.0690
 4BE  CAI   C   CR16  0  -0.211  -5.7143   1.1496  -0.3899
 4BE  CAK   C   CR16  0  -0.280  -4.3629   0.8426  -0.4282
 4BE  CAU   C   CR6   0  -0.045  -3.9127  -0.4281  -0.0788
 4BE  CAO   C   C     0   0.551  -2.4774  -0.8218  -0.1300
 4BE  OAA   O   O     0  -0.445  -2.1249  -1.9724  -0.3010
 4BE  NAN   N   NH1   0  -0.525  -1.5925   0.1978   0.0381
 4BE  NAM   N   N     0  -0.297  -0.2786  -0.0615  -0.0275
 4BE  CAG   C   C1    0   0.050   0.5638   0.8687   0.1995
 4BE  CAT   C   CR6   0  -0.116   1.9849   0.5913   0.1302
 4BE  CAL   C   CR16  0  -0.274   2.8903   1.6231   0.3677
 4BE  CAQ   C   CR6   0  -0.247   4.2486   1.4091   0.3160
 4BE  BRAE  BR  BR    0  -0.015   5.4438   2.8247   0.6370
 4BE  CAR   C   CR6   0   0.485   4.7629   0.1386   0.0238
 4BE  OAB   O   OH1   0  -0.584   6.0825  -0.0005  -0.0071
 4BE  CAV   C   CR6   0  -0.372   3.8557  -0.8962  -0.2144
 4BE  BRAF  BR  BR    0   0.006   4.4887  -2.6218  -0.6117
 4BE  CAS   C   CR6   0   0.428   2.4753  -0.6960  -0.1675
 4BE  OAC   O   OH1   0  -0.605   1.6803  -1.7277  -0.4030
 4BE  HAJ   H   HCR6  0   0.277  -4.5081  -2.3907   0.5652
 4BE  HAH   H   HCR6  0   0.288  -6.8953  -1.8614   0.6609
 4BE  HAI   H   HCR6  0   0.290  -6.0467   2.1376  -0.6769
 4BE  HAK   H   HCR6  0   0.277  -3.6783   1.6115  -0.7628
 4BE  HNAN  H   HNH1  0   0.425  -1.9020   1.1235   0.3087
 4BE  HAG   H   H     0   0.279   0.2580   1.8846   0.4523
 4BE  HAL   H   HCR6  0   0.292   2.5067   2.6091   0.5975
 4BE  HOAB  H   HOH1  0   0.485   6.3561  -0.9015  -0.2255
 4BE  HOAC  H   HOH1  0   0.486   0.7400  -1.4293  -0.3348

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
 4BE  CAJ  CAH   aromatic  1.384  0.020  1.384
 4BE  CAJ  CAU   aromatic  1.393  0.020  1.393
 4BE  CAH  CAP   aromatic  1.388  0.020  1.388
 4BE  CAP  BRAD  single    1.884  0.020  1.884
 4BE  CAP  CAI   aromatic  1.387  0.020  1.387
 4BE  CAI  CAK   aromatic  1.386  0.020  1.386
 4BE  CAK  CAU   aromatic  1.393  0.020  1.393
 4BE  CAU  CAO   single    1.489  0.020  1.489
 4BE  CAO  OAA   double    1.215  0.020  1.215
 4BE  CAO  NAN   single    1.360  0.020  1.360
 4BE  NAN  NAM   single    1.341  0.020  1.341
 4BE  NAM  CAG   double    1.275  0.020  1.275
 4BE  CAG  CAT   single    1.450  0.020  1.450
 4BE  CAT  CAL   aromatic  1.393  0.020  1.393
 4BE  CAT  CAS   aromatic  1.409  0.020  1.409
 4BE  CAL  CAQ   aromatic  1.376  0.020  1.376
 4BE  CAQ  BRAE  single    1.880  0.020  1.880
 4BE  CAQ  CAR   aromatic  1.401  0.020  1.401
 4BE  CAR  OAB   single    1.327  0.020  1.327
 4BE  CAR  CAV   aromatic  1.397  0.020  1.397
 4BE  CAV  BRAF  single    1.880  0.020  1.880
 4BE  CAV  CAS   aromatic  1.396  0.020  1.396
 4BE  CAS  OAC   single    1.324  0.020  1.324
 4BE  CAJ  HAJ   single    0.930  0.020  1.080
 4BE  CAH  HAH   single    0.930  0.020  1.080
 4BE  CAI  HAI   single    0.930  0.020  1.080
 4BE  CAK  HAK   single    0.930  0.020  1.080
 4BE  NAN  HNAN  single    0.860  0.020  1.020
 4BE  CAG  HAG   single    0.930  0.020  1.080
 4BE  CAL  HAL   single    0.930  0.020  1.080
 4BE  OAB  HOAB  single    0.850  0.020  0.980
 4BE  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
 4BE  HAJ   CAJ  CAU   120.13  3.000
 4BE  HAJ   CAJ  CAH   119.08  3.000
 4BE  CAU   CAJ  CAH   120.79  3.000
 4BE  HAH   CAH  CAP   121.14  3.000
 4BE  HAH   CAH  CAJ   119.78  3.000
 4BE  CAP   CAH  CAJ   119.08  3.000
 4BE  CAI   CAP  BRAD  119.42  3.000
 4BE  CAI   CAP  CAH   121.16  3.000
 4BE  BRAD  CAP  CAH   119.42  3.000
 4BE  HAI   CAI  CAK   119.65  3.000
 4BE  HAI   CAI  CAP   121.23  3.000
 4BE  CAK   CAI  CAP   119.13  3.000
 4BE  HAK   CAK  CAU   121.41  3.000
 4BE  HAK   CAK  CAI   117.89  3.000
 4BE  CAU   CAK  CAI   120.68  3.000
 4BE  CAO   CAU  CAK   122.97  3.000
 4BE  CAO   CAU  CAJ   117.84  3.000
 4BE  CAK   CAU  CAJ   119.16  3.000
 4BE  NAN   CAO  OAA   122.56  3.000
 4BE  NAN   CAO  CAU   115.12  3.000
 4BE  OAA   CAO  CAU   122.32  3.000
 4BE  HNAN  NAN  NAM   119.29  3.000
 4BE  HNAN  NAN  CAO   121.28  3.000
 4BE  NAM   NAN  CAO   119.10  3.000
 4BE  CAG   NAM  NAN   119.83  3.000
 4BE  HAG   CAG  CAT   117.66  3.000
 4BE  HAG   CAG  NAM   122.38  3.000
 4BE  CAT   CAG  NAM   119.97  3.000
 4BE  CAS   CAT  CAL   119.10  3.000
 4BE  CAS   CAT  CAG   121.73  3.000
 4BE  CAL   CAT  CAG   119.16  3.000
 4BE  HAL   CAL  CAQ   119.96  3.000
 4BE  HAL   CAL  CAT   118.72  3.000
 4BE  CAQ   CAL  CAT   121.33  3.000
 4BE  CAR   CAQ  BRAE  119.00  3.000
 4BE  CAR   CAQ  CAL   120.74  3.000
 4BE  BRAE  CAQ  CAL   120.26  3.000
 4BE  CAV   CAR  OAB   124.34  3.000
 4BE  CAV   CAR  CAQ   117.96  3.000
 4BE  OAB   CAR  CAQ   117.69  3.000
 4BE  HOAB  OAB  CAR   112.61  3.000
 4BE  CAS   CAV  BRAF  118.15  3.000
 4BE  CAS   CAV  CAR   122.04  3.000
 4BE  BRAF  CAV  CAR   119.82  3.000
 4BE  OAC   CAS  CAV   118.44  3.000
 4BE  OAC   CAS  CAT   122.73  3.000
 4BE  CAV   CAS  CAT   118.83  3.000
 4BE  HOAC  OAC  CAS   108.88  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
 4BE  CONST_01  CAI   CAP  CAH  CAJ     0.00   0.0  0
 4BE  CONST_02  CAI   CAK  CAU  CAJ     0.00   0.0  0
 4BE  CONST_03  CAK   CAU  CAJ  CAH     0.00   0.0  0
 4BE  CONST_04  CAK   CAI  CAP  CAH     0.00   0.0  0
 4BE  CONST_05  CAU   CAJ  CAH  CAP     0.00   0.0  0
 4BE  CONST_06  CAU   CAK  CAI  CAP     0.00   0.0  0
 4BE  CONST_07  CAR   CAQ  CAL  CAT     0.00   0.0  0
 4BE  CONST_08  CAR   CAV  CAS  CAT     0.00   0.0  0
 4BE  CONST_09  CAV   CAS  CAT  CAL     0.00   0.0  0
 4BE  CONST_10  CAV   CAR  CAQ  CAL     0.00   0.0  0
 4BE  CONST_11  CAS   CAT  CAL  CAQ     0.00   0.0  0
 4BE  CONST_12  CAS   CAV  CAR  CAQ     0.00   0.0  0
 4BE  CONST_13  BRAD  CAP  CAH  CAJ   180.00   0.0  0
 4BE  CONST_14  CAO   CAU  CAJ  CAH   180.00   0.0  0
 4BE  CONST_15  CAK   CAI  CAP  BRAD  180.00   0.0  0
 4BE  CONST_16  CAO   CAU  CAK  CAI   180.00   0.0  0
 4BE  CONST_17  CAQ   CAL  CAT  CAG   180.00   0.0  0
 4BE  CONST_18  CAV   CAS  CAT  CAG   180.00   0.0  0
 4BE  CONST_19  BRAE  CAQ  CAL  CAT   180.00   0.0  0
 4BE  CONST_20  BRAF  CAV  CAS  CAT   180.00   0.0  0
 4BE  CONST_21  OAC   CAS  CAT  CAL   180.00   0.0  0
 4BE  CONST_22  OAB   CAR  CAQ  CAL   180.00   0.0  0
 4BE  CONST_23  BRAF  CAV  CAR  CAQ   180.00   0.0  0
 4BE  CONST_24  CAV   CAR  CAQ  BRAE  180.00   0.0  0
 4BE  CONST_25  OAC   CAS  CAV  CAR   180.00   0.0  0
 4BE  CONST_26  CAS   CAV  CAR  OAB   180.00   0.0  0
 4BE  CONST_27  HAK   CAK  CAU  CAJ   180.00   0.0  0
 4BE  CONST_28  HAI   CAI  CAP  CAH   180.00   0.0  0
 4BE  CONST_29  HAJ   CAJ  CAH  CAP   180.00   0.0  0
 4BE  CONST_30  HAH   CAH  CAP  CAI   180.00   0.0  0
 4BE  CONST_31  HAL   CAL  CAQ  CAR   180.00   0.0  0
 4BE  CONST_32  NAM   NAN  CAO  CAU   180.00   0.0  0
 4BE  CONST_33  HNAN  NAN  CAO  CAU     0.00   0.0  0
 4BE  CONST_34  NAM   NAN  CAO  OAA     0.00   0.0  0
 4BE  Var_01    OAA   CAO  CAU  CAJ    25.10  30.0  2
 4BE  Var_02    CAL   CAT  CAG  NAM   179.35  30.0  2
 4BE  Var_03    CAT   CAG  NAM  NAN   179.96   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
 4BE  plan-1  CAJ   0.020
 4BE  plan-1  CAH   0.020
 4BE  plan-1  CAP   0.020
 4BE  plan-1  BRAD  0.020
 4BE  plan-1  CAI   0.020
 4BE  plan-1  CAK   0.020
 4BE  plan-1  CAU   0.020
 4BE  plan-1  CAO   0.020
 4BE  plan-1  HAJ   0.020
 4BE  plan-1  HAH   0.020
 4BE  plan-1  HAI   0.020
 4BE  plan-1  HAK   0.020
 4BE  plan-2  CAG   0.020
 4BE  plan-2  CAT   0.020
 4BE  plan-2  CAL   0.020
 4BE  plan-2  CAQ   0.020
 4BE  plan-2  BRAE  0.020
 4BE  plan-2  CAR   0.020
 4BE  plan-2  OAB   0.020
 4BE  plan-2  CAV   0.020
 4BE  plan-2  BRAF  0.020
 4BE  plan-2  CAS   0.020
 4BE  plan-2  OAC   0.020
 4BE  plan-2  HAL   0.020
 4BE  plan-3  CAU   0.020
 4BE  plan-3  CAO   0.020
 4BE  plan-3  OAA   0.020
 4BE  plan-3  NAN   0.020
 4BE  plan-3  NAM   0.020
 4BE  plan-3  HNAN  0.020
 4BE  plan-4  NAN   0.020
 4BE  plan-4  NAM   0.020
 4BE  plan-4  CAG   0.020
 4BE  plan-4  CAT   0.020
 4BE  plan-4  HAG   0.020

