# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:33:06 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/NC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2
#
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
 I30  I30  N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide  ligand  36  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I30
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
 I30  CAA   C   CH3   0  -0.784  -1.4083   1.9620   0.7355
 I30  OAB   O   O     0  -0.428   0.1498  -2.5696  -0.5358
 I30  BRAD  BR  BR    0  -0.042   4.8891   1.2579  -1.9490
 I30  CAE   C   CR16  0  -0.276  -7.7499  -0.5608  -0.4497
 I30  CAF   C   CR16  0  -0.270  -7.9035   0.7637  -0.0072
 I30  CAG   C   CR16  0  -0.210   4.9168  -1.0001  -0.2193
 I30  CAH   C   CR16  0  -0.373   4.3402  -2.0233   0.5128
 I30  CAI   C   CR16  0  -0.308  -6.5018  -1.1413  -0.5855
 I30  CAJ   C   CR16  0  -0.337  -6.8115   1.5478   0.3131
 I30  CAK   C   CR16  0  -0.226   2.7337  -0.2855  -0.9279
 I30  NAL   N   N     0  -0.228  -1.3632  -0.3838  -0.0507
 I30  NAM   N   NR15  0  -0.697  -4.0613  -0.5745  -0.2704
 I30  NAN   N   NH1   0  -0.514  -0.0278  -0.3779   0.0306
 I30  NAO   N   N     0  -0.479  -4.3055   1.5208   0.4285
 I30  CAP   C   C     0   0.179  -2.0042   0.6745   0.2668
 I30  CAQ   C   C     0   0.537   0.6730  -1.5159  -0.2525
 I30  CAR   C   CR6   0  -0.129   4.1097  -0.1333  -0.9407
 I30  CAS   C   CR6   0   0.360   2.9592  -2.2004   0.5261
 I30  CAT   C   CR6   0  -0.172   2.1511  -1.3199  -0.2017
 I30  CAU   C   CR5   0   0.432  -3.4558   0.5672   0.1484
 I30  CAV   C   CR56  0   0.341  -5.4070  -0.3467  -0.2614
 I30  CAW   C   CR56  0   0.147  -5.5421   0.9817   0.1831
 I30  HAA   H   HCH3  0   0.272  -0.7248   2.3761  -0.0093
 I30  HAAA  H   HCH3  0   0.285  -2.1819   2.6999   0.9251
 I30  HAAB  H   HCH3  0   0.275  -0.8445   1.8210   1.6602
 I30  HOAC  H   HOH1  0   0.484   3.0203  -3.6817   1.7234
 I30  HAE   H   HCR6  0   0.258  -8.6317  -1.1409  -0.6883
 I30  HAF   H   HCR6  0   0.255  -8.9004   1.1740   0.0855
 I30  HAG   H   HCR6  0   0.291   5.9929  -0.8910  -0.2166
 I30  HAH   H   HCR6  0   0.291   4.9777  -2.6906   1.0803
 I30  HAI   H   HCR6  0   0.268  -6.3866  -2.1622  -0.9248
 I30  HAJ   H   HCR6  0   0.257  -6.9325   2.5679   0.6543
 I30  HAK   H   HCR6  0   0.294   2.1032   0.3813  -1.5023
 I30  HNAM  H   HNR5  0   0.420  -3.5835  -1.4215  -0.5370
 I30  HNAN  H   HNH1  0   0.432   0.4683   0.4307   0.3867
 I30  OAC   O   OH1   0  -0.606   2.3662  -3.1685   1.2341

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
 I30  CAA   CAP   single    1.494  0.020  1.494
 I30  OAB   CAQ   double    1.210  0.020  1.210
 I30  OAC   CAS   single    1.338  0.020  1.338
 I30  BRAD  CAR   single    1.887  0.020  1.887
 I30  CAE   CAF   aromatic  1.405  0.020  1.405
 I30  CAE   CAI   aromatic  1.383  0.020  1.383
 I30  CAF   CAJ   aromatic  1.382  0.020  1.382
 I30  CAG   CAH   aromatic  1.384  0.020  1.384
 I30  CAG   CAR   aromatic  1.387  0.020  1.387
 I30  CAH   CAS   aromatic  1.392  0.020  1.392
 I30  CAI   CAV   aromatic  1.391  0.020  1.391
 I30  CAJ   CAW   aromatic  1.396  0.020  1.396
 I30  CAK   CAR   aromatic  1.384  0.020  1.384
 I30  CAK   CAT   aromatic  1.392  0.020  1.392
 I30  NAL   NAN   single    1.338  0.020  1.338
 I30  NAL   CAP   double    1.277  0.020  1.277
 I30  NAM   CAU   aromatic  1.359  0.020  1.359
 I30  NAM   CAV   aromatic  1.365  0.020  1.365
 I30  NAN   CAQ   single    1.366  0.020  1.366
 I30  NAO   CAU   aromatic  1.307  0.020  1.307
 I30  NAO   CAW   aromatic  1.371  0.020  1.371
 I30  CAP   CAU   single    1.460  0.020  1.460
 I30  CAQ   CAT   single    1.492  0.020  1.492
 I30  CAS   CAT   aromatic  1.399  0.020  1.399
 I30  CAV   CAW   aromatic  1.407  0.020  1.407
 I30  CAA   HAA   single    0.970  0.020  1.090
 I30  CAA   HAAA  single    0.970  0.020  1.090
 I30  CAA   HAAB  single    0.970  0.020  1.090
 I30  OAC   HOAC  single    0.850  0.020  0.980
 I30  CAE   HAE   single    0.930  0.020  1.080
 I30  CAF   HAF   single    0.930  0.020  1.080
 I30  CAG   HAG   single    0.930  0.020  1.080
 I30  CAH   HAH   single    0.930  0.020  1.080
 I30  CAI   HAI   single    0.930  0.020  1.080
 I30  CAJ   HAJ   single    0.930  0.020  1.080
 I30  CAK   HAK   single    0.930  0.020  1.080
 I30  NAM   HNAM  single    0.860  0.020  1.020
 I30  NAN   HNAN  single    0.860  0.020  1.020

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
 I30  HAAB  CAA  HAAA  107.92  3.000
 I30  HAAB  CAA  HAA   107.65  3.000
 I30  HAAA  CAA  HAA   107.89  3.000
 I30  HAAB  CAA  CAP   111.12  3.000
 I30  HAAA  CAA  CAP   110.87  3.000
 I30  HAA   CAA  CAP   111.24  3.000
 I30  HAE   CAE  CAI   119.25  3.000
 I30  HAE   CAE  CAF   119.07  3.000
 I30  CAI   CAE  CAF   121.68  3.000
 I30  HAF   CAF  CAJ   119.54  3.000
 I30  HAF   CAF  CAE   119.02  3.000
 I30  CAJ   CAF  CAE   121.43  3.000
 I30  HAG   CAG  CAR   121.15  3.000
 I30  HAG   CAG  CAH   119.19  3.000
 I30  CAR   CAG  CAH   119.66  3.000
 I30  HAH   CAH  CAS   120.02  3.000
 I30  HAH   CAH  CAG   119.16  3.000
 I30  CAS   CAH  CAG   120.82  3.000
 I30  HAI   CAI  CAV   121.89  3.000
 I30  HAI   CAI  CAE   121.52  3.000
 I30  CAV   CAI  CAE   116.59  3.000
 I30  HAJ   CAJ  CAW   120.88  3.000
 I30  HAJ   CAJ  CAF   121.29  3.000
 I30  CAW   CAJ  CAF   117.83  3.000
 I30  HAK   CAK  CAT   119.40  3.000
 I30  HAK   CAK  CAR   120.41  3.000
 I30  CAT   CAK  CAR   120.17  3.000
 I30  CAP   NAL  NAN   118.83  3.000
 I30  HNAM  NAM  CAV   127.53  3.000
 I30  HNAM  NAM  CAU   125.19  3.000
 I30  CAV   NAM  CAU   107.28  3.000
 I30  HNAN  NAN  CAQ   119.10  3.000
 I30  HNAN  NAN  NAL   120.90  3.000
 I30  CAQ   NAN  NAL   119.72  3.000
 I30  CAW   NAO  CAU   105.13  3.000
 I30  CAU   CAP  NAL   114.70  3.000
 I30  CAU   CAP  CAA   119.03  3.000
 I30  NAL   CAP  CAA   126.28  3.000
 I30  CAT   CAQ  NAN   113.06  3.000
 I30  CAT   CAQ  OAB   123.42  3.000
 I30  NAN   CAQ  OAB   123.51  3.000
 I30  CAK   CAR  CAG   120.33  3.000
 I30  CAK   CAR  BRAD  119.78  3.000
 I30  CAG   CAR  BRAD  119.90  3.000
 I30  CAT   CAS  CAH   119.19  3.000
 I30  CAT   CAS  OAC   118.33  3.000
 I30  CAH   CAS  OAC   122.46  3.000
 I30  CAS   CAT  CAQ   120.48  3.000
 I30  CAS   CAT  CAK   119.83  3.000
 I30  CAQ   CAT  CAK   119.65  3.000
 I30  CAP   CAU  NAO   125.10  3.000
 I30  CAP   CAU  NAM   121.99  3.000
 I30  NAO   CAU  NAM   112.91  3.000
 I30  CAW   CAV  NAM   104.73  3.000
 I30  CAW   CAV  CAI   122.50  3.000
 I30  NAM   CAV  CAI   132.77  3.000
 I30  CAV   CAW  NAO   109.94  3.000
 I30  CAV   CAW  CAJ   119.97  3.000
 I30  NAO   CAW  CAJ   130.09  3.000
 I30  HOAC  OAC  CAS   110.66  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
 I30  CONST_01  CAW   CAJ  CAF  CAE      0.00   0.0  0
 I30  CONST_02  NAM   CAV  CAI  CAE    180.00   0.0  0
 I30  CONST_03  CAW   CAV  CAI  CAE      0.00   0.0  0
 I30  CONST_04  CAV   CAI  CAE  CAF      0.00   0.0  0
 I30  CONST_05  NAO   CAW  CAJ  CAF    180.00   0.0  0
 I30  CONST_06  CAV   CAW  CAJ  CAF      0.00   0.0  0
 I30  CONST_07  CAT   CAS  CAH  CAG      0.00   0.0  0
 I30  CONST_08  CAT   CAK  CAR  CAG      0.00   0.0  0
 I30  CONST_09  CAK   CAR  CAG  CAH      0.00   0.0  0
 I30  CONST_10  CAK   CAT  CAS  CAH      0.00   0.0  0
 I30  CONST_11  CAJ   CAF  CAE  CAI      0.00   0.0  0
 I30  CONST_12  CAU   NAM  CAV  CAI    180.00   0.0  0
 I30  CONST_13  CAJ   CAW  CAV  CAI      0.00   0.0  0
 I30  CONST_14  NAO   CAW  CAV  CAI    180.00   0.0  0
 I30  CONST_15  CAU   NAO  CAW  CAJ    180.00   0.0  0
 I30  CONST_16  NAM   CAV  CAW  CAJ    180.00   0.0  0
 I30  CONST_17  CAW   NAO  CAU  NAM      0.00   0.0  0
 I30  CONST_18  NAO   CAW  CAV  NAM      0.00   0.0  0
 I30  CONST_19  CAV   NAM  CAU  NAO      0.00   0.0  0
 I30  CONST_20  CAS   CAH  CAG  CAR      0.00   0.0  0
 I30  CONST_21  CAS   CAT  CAK  CAR      0.00   0.0  0
 I30  CONST_22  CAW   CAV  NAM  CAU      0.00   0.0  0
 I30  CONST_23  CAV   CAW  NAO  CAU      0.00   0.0  0
 I30  CONST_24  CAG   CAH  CAS  OAC    180.00   0.0  0
 I30  CONST_25  CAK   CAT  CAS  OAC    180.00   0.0  0
 I30  CONST_26  CAH   CAG  CAR  BRAD   180.00   0.0  0
 I30  CONST_27  CAT   CAK  CAR  BRAD   180.00   0.0  0
 I30  CONST_28  CAQ   CAT  CAS  CAH    180.00   0.0  0
 I30  CONST_29  CAV   NAM  CAU  CAP    180.00   0.0  0
 I30  CONST_30  CAW   NAO  CAU  CAP    180.00   0.0  0
 I30  CONST_31  CAR   CAK  CAT  CAQ    180.00   0.0  0
 I30  CONST_32  HAJ   CAJ  CAF  CAE    180.00   0.0  0
 I30  CONST_33  HAI   CAI  CAE  CAF    180.00   0.0  0
 I30  CONST_34  HAK   CAK  CAR  CAG    180.00   0.0  0
 I30  CONST_35  HAF   CAF  CAE  CAI    180.00   0.0  0
 I30  CONST_36  HNAM  NAM  CAV  CAI      0.00   0.0  0
 I30  CONST_37  HAE   CAE  CAF  CAJ    180.00   0.0  0
 I30  CONST_38  HAG   CAG  CAR  CAK    180.00   0.0  0
 I30  CONST_39  HAH   CAH  CAG  CAR    180.00   0.0  0
 I30  CONST_40  CAT   CAQ  NAN  NAL    180.00   0.0  0
 I30  CONST_41  HNAN  NAN  CAQ  CAT      0.00   0.0  0
 I30  CONST_42  NAL   NAN  CAQ  OAB      0.00   0.0  0
 I30  Var_01    NAM   CAU  CAP  CAA   -179.94  30.0  2
 I30  Var_02    CAK   CAT  CAQ  OAB    126.71  30.0  2
 I30  Var_03    CAU   CAP  NAL  NAN   -179.84   0.0  2
 I30  Var_04    HAA   CAA  CAP  CAU   -120.91  30.0  3
 I30  Var_05    CAQ   NAN  NAL  CAP    177.37  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
 I30  plan-1  BRAD  0.020
 I30  plan-1  CAG   0.020
 I30  plan-1  CAH   0.020
 I30  plan-1  CAK   0.020
 I30  plan-1  CAQ   0.020
 I30  plan-1  CAR   0.020
 I30  plan-1  CAS   0.020
 I30  plan-1  CAT   0.020
 I30  plan-1  HAG   0.020
 I30  plan-1  HAH   0.020
 I30  plan-1  HAK   0.020
 I30  plan-1  OAC   0.020
 I30  plan-2  CAE   0.020
 I30  plan-2  CAF   0.020
 I30  plan-2  CAI   0.020
 I30  plan-2  CAJ   0.020
 I30  plan-2  NAM   0.020
 I30  plan-2  NAO   0.020
 I30  plan-2  CAP   0.020
 I30  plan-2  CAU   0.020
 I30  plan-2  CAV   0.020
 I30  plan-2  CAW   0.020
 I30  plan-2  HAE   0.020
 I30  plan-2  HAF   0.020
 I30  plan-2  HAI   0.020
 I30  plan-2  HAJ   0.020
 I30  plan-2  HNAM  0.020
 I30  plan-3  OAB   0.020
 I30  plan-3  NAL   0.020
 I30  plan-3  NAN   0.020
 I30  plan-3  CAQ   0.020
 I30  plan-3  CAT   0.020
 I30  plan-3  HNAN  0.020
 I30  plan-4  CAA   0.020
 I30  plan-4  NAL   0.020
 I30  plan-4  NAN   0.020
 I30  plan-4  CAP   0.020
 I30  plan-4  CAU   0.020

