# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:51:08 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-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)c2cccc(Br)c2)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
 3BE  3BE  3-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_3BE
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
 3BE  CAK   C   CR16  0  -0.242  -5.1175   0.0170   0.2258
 3BE  CAP   C   CR6   0  -0.095  -6.3766   0.5878   0.2836
 3BE  BRAD  BR  BR    0  -0.030  -7.8551  -0.4862   0.7535
 3BE  CAI   C   CR16  0  -0.222  -6.5747   1.9319  -0.0017
 3BE  CAH   C   CR16  0  -0.235  -5.4810   2.7105  -0.3488
 3BE  CAJ   C   CR16  0  -0.283  -4.2092   2.1602  -0.4002
 3BE  CAU   C   CR6   0  -0.043  -4.0227   0.8123  -0.1060
 3BE  CAO   C   C     0   0.559  -2.6914   0.1422  -0.1701
 3BE  OAA   O   O     0  -0.445  -2.5735  -1.0469  -0.3907
 3BE  NAN   N   NH1   0  -0.525  -1.6253   0.9570   0.0476
 3BE  NAM   N   N     0  -0.297  -0.3870   0.4480  -0.0295
 3BE  CAG   C   C1    0   0.049   0.6185   1.1879   0.2304
 3BE  CAT   C   CR6   0  -0.115   1.9600   0.6454   0.1433
 3BE  CAL   C   CR16  0  -0.280   3.0416   1.4726   0.4278
 3BE  CAQ   C   CR6   0  -0.260   4.3371   1.0079   0.3555
 3BE  BRAE  BR  BR    0  -0.015   5.7691   2.1690   0.7539
 3BE  CAR   C   CR6   0   0.470   4.6005  -0.3194  -0.0107
 3BE  OAB   O   OH1   0  -0.581   5.8151  -0.8473  -0.1065
 3BE  CAV   C   CR6   0  -0.348   3.5137  -1.1491  -0.2942
 3BE  BRAF  BR  BR    0   0.006   3.8323  -2.9297  -0.7862
 3BE  CAS   C   CR6   0   0.431   2.1978  -0.6965  -0.2240
 3BE  OAC   O   OH1   0  -0.604   1.2196  -1.5425  -0.5063
 3BE  HAK   H   HCR6  0   0.287  -4.9741  -1.0335   0.4402
 3BE  HAI   H   HCR6  0   0.289  -7.5620   2.3718   0.0374
 3BE  HAH   H   HCR6  0   0.281  -5.6266   3.7553  -0.5862
 3BE  HAJ   H   HCR6  0   0.274  -3.3823   2.7911  -0.6993
 3BE  HNAN  H   HNH1  0   0.426  -1.7476   1.9189   0.3397
 3BE  HAG   H   H     0   0.279   0.5146   2.2344   0.5198
 3BE  HAL   H   HCR6  0   0.294   2.8509   2.5006   0.7093
 3BE  HOAB  H   HOH1  0   0.486   6.5114  -0.2057   0.0880
 3BE  HOAC  H   HOH1  0   0.486   0.3542  -1.0739  -0.4179

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
 3BE  CAK  CAP   aromatic  1.384  0.020  1.384
 3BE  CAK  CAU   aromatic  1.393  0.020  1.393
 3BE  CAP  BRAD  single    1.887  0.020  1.887
 3BE  CAP  CAI   aromatic  1.388  0.020  1.388
 3BE  CAI  CAH   aromatic  1.387  0.020  1.387
 3BE  CAH  CAJ   aromatic  1.387  0.020  1.387
 3BE  CAJ  CAU   aromatic  1.392  0.020  1.392
 3BE  CAU  CAO   single    1.492  0.020  1.492
 3BE  CAO  OAA   double    1.215  0.020  1.215
 3BE  CAO  NAN   single    1.359  0.020  1.359
 3BE  NAN  NAM   single    1.341  0.020  1.341
 3BE  NAM  CAG   double    1.275  0.020  1.275
 3BE  CAG  CAT   single    1.450  0.020  1.450
 3BE  CAT  CAL   aromatic  1.391  0.020  1.391
 3BE  CAT  CAS   aromatic  1.411  0.020  1.411
 3BE  CAL  CAQ   aromatic  1.378  0.020  1.378
 3BE  CAQ  BRAE  single    1.886  0.020  1.886
 3BE  CAQ  CAR   aromatic  1.402  0.020  1.402
 3BE  CAR  OAB   single    1.328  0.020  1.328
 3BE  CAR  CAV   aromatic  1.396  0.020  1.396
 3BE  CAV  BRAF  single    1.874  0.020  1.874
 3BE  CAV  CAS   aromatic  1.393  0.020  1.393
 3BE  CAS  OAC   single    1.324  0.020  1.324
 3BE  CAK  HAK   single    0.930  0.020  1.080
 3BE  CAI  HAI   single    0.930  0.020  1.080
 3BE  CAH  HAH   single    0.930  0.020  1.080
 3BE  CAJ  HAJ   single    0.930  0.020  1.080
 3BE  NAN  HNAN  single    0.860  0.020  1.020
 3BE  CAG  HAG   single    0.930  0.020  1.080
 3BE  CAL  HAL   single    0.930  0.020  1.080
 3BE  OAB  HOAB  single    0.850  0.020  0.980
 3BE  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
 3BE  HAK   CAK  CAU   119.83  3.000
 3BE  HAK   CAK  CAP   120.86  3.000
 3BE  CAU   CAK  CAP   119.31  3.000
 3BE  CAI   CAP  BRAD  119.37  3.000
 3BE  CAI   CAP  CAK   121.38  3.000
 3BE  BRAD  CAP  CAK   119.25  3.000
 3BE  HAI   CAI  CAH   120.04  3.000
 3BE  HAI   CAI  CAP   121.11  3.000
 3BE  CAH   CAI  CAP   118.85  3.000
 3BE  HAH   CAH  CAJ   119.92  3.000
 3BE  HAH   CAH  CAI   119.42  3.000
 3BE  CAJ   CAH  CAI   120.66  3.000
 3BE  HAJ   CAJ  CAU   121.36  3.000
 3BE  HAJ   CAJ  CAH   118.67  3.000
 3BE  CAU   CAJ  CAH   119.95  3.000
 3BE  CAO   CAU  CAJ   123.05  3.000
 3BE  CAO   CAU  CAK   117.07  3.000
 3BE  CAJ   CAU  CAK   119.85  3.000
 3BE  NAN   CAO  OAA   122.65  3.000
 3BE  NAN   CAO  CAU   115.07  3.000
 3BE  OAA   CAO  CAU   122.27  3.000
 3BE  HNAN  NAN  NAM   119.25  3.000
 3BE  HNAN  NAN  CAO   121.39  3.000
 3BE  NAM   NAN  CAO   119.17  3.000
 3BE  CAG   NAM  NAN   119.74  3.000
 3BE  HAG   CAG  CAT   117.59  3.000
 3BE  HAG   CAG  NAM   122.39  3.000
 3BE  CAT   CAG  NAM   120.02  3.000
 3BE  CAS   CAT  CAL   119.18  3.000
 3BE  CAS   CAT  CAG   121.82  3.000
 3BE  CAL   CAT  CAG   119.00  3.000
 3BE  HAL   CAL  CAQ   119.96  3.000
 3BE  HAL   CAL  CAT   118.74  3.000
 3BE  CAQ   CAL  CAT   121.31  3.000
 3BE  CAR   CAQ  BRAE  119.70  3.000
 3BE  CAR   CAQ  CAL   120.64  3.000
 3BE  BRAE  CAQ  CAL   119.67  3.000
 3BE  CAV   CAR  OAB   117.45  3.000
 3BE  CAV   CAR  CAQ   118.00  3.000
 3BE  OAB   CAR  CAQ   124.55  3.000
 3BE  HOAB  OAB  CAR   112.37  3.000
 3BE  CAS   CAV  BRAF  118.83  3.000
 3BE  CAS   CAV  CAR   122.12  3.000
 3BE  BRAF  CAV  CAR   119.04  3.000
 3BE  OAC   CAS  CAV   118.66  3.000
 3BE  OAC   CAS  CAT   122.59  3.000
 3BE  CAV   CAS  CAT   118.75  3.000
 3BE  HOAC  OAC  CAS   108.97  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
 3BE  CONST_01  CAH   CAI  CAP  CAK      0.00   0.0  0
 3BE  CONST_02  CAH   CAJ  CAU  CAK      0.00   0.0  0
 3BE  CONST_03  CAJ   CAU  CAK  CAP      0.00   0.0  0
 3BE  CONST_04  CAJ   CAH  CAI  CAP      0.00   0.0  0
 3BE  CONST_05  CAU   CAK  CAP  CAI      0.00   0.0  0
 3BE  CONST_06  CAU   CAJ  CAH  CAI      0.00   0.0  0
 3BE  CONST_07  CAR   CAQ  CAL  CAT      0.00   0.0  0
 3BE  CONST_08  CAR   CAV  CAS  CAT      0.00   0.0  0
 3BE  CONST_09  CAV   CAS  CAT  CAL      0.00   0.0  0
 3BE  CONST_10  CAV   CAR  CAQ  CAL      0.00   0.0  0
 3BE  CONST_11  CAS   CAT  CAL  CAQ      0.00   0.0  0
 3BE  CONST_12  CAS   CAV  CAR  CAQ      0.00   0.0  0
 3BE  CONST_13  CAO   CAU  CAK  CAP    180.00   0.0  0
 3BE  CONST_14  CAU   CAK  CAP  BRAD   180.00   0.0  0
 3BE  CONST_15  CAH   CAI  CAP  BRAD   180.00   0.0  0
 3BE  CONST_16  CAO   CAU  CAJ  CAH    180.00   0.0  0
 3BE  CONST_17  CAQ   CAL  CAT  CAG    180.00   0.0  0
 3BE  CONST_18  CAV   CAS  CAT  CAG    180.00   0.0  0
 3BE  CONST_19  BRAE  CAQ  CAL  CAT    180.00   0.0  0
 3BE  CONST_20  BRAF  CAV  CAS  CAT    180.00   0.0  0
 3BE  CONST_21  OAC   CAS  CAT  CAL    180.00   0.0  0
 3BE  CONST_22  OAB   CAR  CAQ  CAL    180.00   0.0  0
 3BE  CONST_23  BRAF  CAV  CAR  CAQ    180.00   0.0  0
 3BE  CONST_24  CAV   CAR  CAQ  BRAE   180.00   0.0  0
 3BE  CONST_25  OAC   CAS  CAV  CAR    180.00   0.0  0
 3BE  CONST_26  CAS   CAV  CAR  OAB    180.00   0.0  0
 3BE  CONST_27  HAI   CAI  CAP  CAK    180.00   0.0  0
 3BE  CONST_28  HAJ   CAJ  CAU  CAK    180.00   0.0  0
 3BE  CONST_29  HAH   CAH  CAI  CAP    180.00   0.0  0
 3BE  CONST_30  HAK   CAK  CAP  CAI    180.00   0.0  0
 3BE  CONST_31  HAL   CAL  CAQ  CAR    180.00   0.0  0
 3BE  CONST_32  NAM   NAN  CAO  CAU    180.00   0.0  0
 3BE  CONST_33  HNAN  NAN  CAO  CAU      0.00   0.0  0
 3BE  CONST_34  NAM   NAN  CAO  OAA      0.00   0.0  0
 3BE  Var_01    OAA   CAO  CAU  CAK     25.05  30.0  2
 3BE  Var_02    CAL   CAT  CAG  NAM    179.82  30.0  2
 3BE  Var_03    CAT   CAG  NAM  NAN   -179.74   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
 3BE  plan-1  CAK   0.020
 3BE  plan-1  CAP   0.020
 3BE  plan-1  BRAD  0.020
 3BE  plan-1  CAI   0.020
 3BE  plan-1  CAH   0.020
 3BE  plan-1  CAJ   0.020
 3BE  plan-1  CAU   0.020
 3BE  plan-1  CAO   0.020
 3BE  plan-1  HAK   0.020
 3BE  plan-1  HAI   0.020
 3BE  plan-1  HAH   0.020
 3BE  plan-1  HAJ   0.020
 3BE  plan-2  CAG   0.020
 3BE  plan-2  CAT   0.020
 3BE  plan-2  CAL   0.020
 3BE  plan-2  CAQ   0.020
 3BE  plan-2  BRAE  0.020
 3BE  plan-2  CAR   0.020
 3BE  plan-2  OAB   0.020
 3BE  plan-2  CAV   0.020
 3BE  plan-2  BRAF  0.020
 3BE  plan-2  CAS   0.020
 3BE  plan-2  OAC   0.020
 3BE  plan-2  HAL   0.020
 3BE  plan-3  CAU   0.020
 3BE  plan-3  CAO   0.020
 3BE  plan-3  OAA   0.020
 3BE  plan-3  NAN   0.020
 3BE  plan-3  NAM   0.020
 3BE  plan-3  HNAN  0.020
 3BE  plan-4  NAN   0.020
 3BE  plan-4  NAM   0.020
 3BE  plan-4  CAG   0.020
 3BE  plan-4  CAT   0.020
 3BE  plan-4  HAG   0.020

