# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:04:09 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)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
 BDE  BDE  N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide  ligand  30  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BDE
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
 BDE  CAE   C   CR16  0  -0.146  -6.5507  -0.7359  -0.4195
 BDE  CAF   C   CR16  0  -0.316  -7.8498  -0.2637  -0.4056
 BDE  CAA   C   CR16  0  -0.050  -8.0841   1.0150   0.0815
 BDE  NAB   N   N     0  -0.397  -7.1233   1.8064   0.5422
 BDE  CAC   C   CR16  0  -0.070  -5.8786   1.3522   0.5187
 BDE  CAD   C   CR6   0  -0.147  -5.5298   0.0923   0.0380
 BDE  CAG   C   C     0   0.551  -4.1354  -0.4258   0.0424
 BDE  OAU   O   O     0  -0.444  -3.8868  -1.6134   0.1082
 BDE  NAH   N   NH1   0  -0.524  -3.1681   0.5259  -0.0393
 BDE  NAI   N   N     0  -0.298  -1.8792   0.1577   0.0129
 BDE  CAJ   C   C1    0   0.051  -0.9655   1.0387  -0.1127
 BDE  CAK   C   CR6   0  -0.117   0.4300   0.6514  -0.0540
 BDE  CAL   C   CR16  0  -0.273   1.4118   1.6314  -0.1822
 BDE  CAM   C   CR6   0  -0.248   2.7499   1.3137  -0.1315
 BDE  BRAT  BR  BR    0  -0.015   4.0508   2.6600  -0.3043
 BDE  CAN   C   CR6   0   0.486   3.1642  -0.0127   0.0508
 BDE  OAS   O   OH1   0  -0.583   4.4691  -0.2513   0.0936
 BDE  CAO   C   CR6   0  -0.372   2.1801  -0.9959   0.1763
 BDE  BRAR  BR  BR    0   0.007   2.6792  -2.7924   0.4203
 BDE  CAP   C   CR6   0   0.429   0.8192  -0.6909   0.1275
 BDE  OAQ   O   OH1   0  -0.605  -0.0535  -1.6779   0.2518
 BDE  HAE   H   HCR6  0   0.283  -6.3280  -1.7286  -0.7872
 BDE  HAF   H   HCR6  0   0.282  -8.6704  -0.8711  -0.7605
 BDE  HAA   H   HCR6  0   0.277  -9.0920   1.4128   0.1054
 BDE  HAC   H   HCR6  0   0.271  -5.1285   2.0212   0.9282
 BDE  HAH   H   HNH1  0   0.425  -3.3987   1.4968  -0.2137
 BDE  HAJ   H   H     0   0.280  -1.1893   2.0950  -0.2669
 BDE  HAL   H   HCR6  0   0.292   1.1049   2.6598  -0.3243
 BDE  HAS   H   HOH1  0   0.485   4.6705  -1.1881   0.2222
 BDE  HAQ   H   HOH1  0   0.487  -0.9679  -1.3051   0.2027

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
 BDE  CAE  CAF   aromatic  1.382  0.020  1.382
 BDE  CAE  CAD   aromatic  1.392  0.020  1.392
 BDE  CAE  HAE   single    0.930  0.020  1.080
 BDE  CAF  CAA   aromatic  1.388  0.020  1.388
 BDE  CAF  HAF   single    0.930  0.020  1.080
 BDE  CAA  NAB   aromatic  1.327  0.020  1.327
 BDE  CAA  HAA   single    0.930  0.020  1.080
 BDE  NAB  CAC   aromatic  1.325  0.020  1.325
 BDE  CAC  CAD   aromatic  1.393  0.020  1.393
 BDE  CAC  HAC   single    0.930  0.020  1.080
 BDE  CAD  CAG   single    1.488  0.020  1.488
 BDE  CAG  OAU   double    1.215  0.020  1.215
 BDE  CAG  NAH   single    1.359  0.020  1.359
 BDE  NAH  NAI   single    1.341  0.020  1.341
 BDE  NAH  HAH   single    0.860  0.020  1.020
 BDE  NAI  CAJ   double    1.275  0.020  1.275
 BDE  CAJ  CAK   single    1.449  0.020  1.449
 BDE  CAJ  HAJ   single    0.930  0.020  1.080
 BDE  CAK  CAL   aromatic  1.393  0.020  1.393
 BDE  CAK  CAP   aromatic  1.409  0.020  1.409
 BDE  CAL  CAM   aromatic  1.376  0.020  1.376
 BDE  CAL  HAL   single    0.930  0.020  1.080
 BDE  CAM  BRAT  single    1.880  0.020  1.880
 BDE  CAM  CAN   aromatic  1.402  0.020  1.402
 BDE  CAN  OAS   single    1.327  0.020  1.327
 BDE  CAN  CAO   aromatic  1.397  0.020  1.397
 BDE  OAS  HAS   single    0.850  0.020  0.980
 BDE  CAO  BRAR  single    1.881  0.020  1.881
 BDE  CAO  CAP   aromatic  1.396  0.020  1.396
 BDE  CAP  OAQ   single    1.323  0.020  1.323
 BDE  OAQ  HAQ   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
 BDE  HAE   CAE  CAD   120.45  3.000
 BDE  HAE   CAE  CAF   120.69  3.000
 BDE  CAD   CAE  CAF   118.86  3.000
 BDE  HAF   CAF  CAA   120.31  3.000
 BDE  HAF   CAF  CAE   121.21  3.000
 BDE  CAA   CAF  CAE   118.47  3.000
 BDE  HAA   CAA  NAB   116.53  3.000
 BDE  HAA   CAA  CAF   120.18  3.000
 BDE  NAB   CAA  CAF   123.29  3.000
 BDE  CAC   NAB  CAA   117.99  3.000
 BDE  HAC   CAC  CAD   120.98  3.000
 BDE  HAC   CAC  NAB   115.54  3.000
 BDE  CAD   CAC  NAB   123.46  3.000
 BDE  CAG   CAD  CAC   123.28  3.000
 BDE  CAG   CAD  CAE   118.77  3.000
 BDE  CAC   CAD  CAE   117.90  3.000
 BDE  NAH   CAG  OAU   122.81  3.000
 BDE  NAH   CAG  CAD   115.02  3.000
 BDE  OAU   CAG  CAD   122.17  3.000
 BDE  HAH   NAH  NAI   119.24  3.000
 BDE  HAH   NAH  CAG   121.29  3.000
 BDE  NAI   NAH  CAG   119.29  3.000
 BDE  CAJ   NAI  NAH   119.66  3.000
 BDE  HAJ   CAJ  CAK   117.52  3.000
 BDE  HAJ   CAJ  NAI   122.40  3.000
 BDE  CAK   CAJ  NAI   120.08  3.000
 BDE  CAP   CAK  CAL   119.15  3.000
 BDE  CAP   CAK  CAJ   121.71  3.000
 BDE  CAL   CAK  CAJ   119.13  3.000
 BDE  HAL   CAL  CAM   119.99  3.000
 BDE  HAL   CAL  CAK   118.72  3.000
 BDE  CAM   CAL  CAK   121.30  3.000
 BDE  CAN   CAM  BRAT  119.02  3.000
 BDE  CAN   CAM  CAL   120.71  3.000
 BDE  BRAT  CAM  CAL   120.27  3.000
 BDE  CAO   CAN  OAS   124.28  3.000
 BDE  CAO   CAN  CAM   118.01  3.000
 BDE  OAS   CAN  CAM   117.71  3.000
 BDE  HAS   OAS  CAN   112.54  3.000
 BDE  CAP   CAO  BRAR  118.17  3.000
 BDE  CAP   CAO  CAN   122.01  3.000
 BDE  BRAR  CAO  CAN   119.81  3.000
 BDE  OAQ   CAP  CAO   118.48  3.000
 BDE  OAQ   CAP  CAK   122.71  3.000
 BDE  CAO   CAP  CAK   118.82  3.000
 BDE  HAQ   OAQ  CAP   108.90  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
 BDE  CONST_01  NAB   CAA  CAF  CAE      0.00   0.0  0
 BDE  CONST_02  NAB   CAC  CAD  CAE      0.00   0.0  0
 BDE  CONST_03  CAC   CAD  CAE  CAF      0.00   0.0  0
 BDE  CONST_04  CAC   NAB  CAA  CAF      0.00   0.0  0
 BDE  CONST_05  CAD   CAE  CAF  CAA      0.00   0.0  0
 BDE  CONST_06  CAD   CAC  NAB  CAA      0.00   0.0  0
 BDE  CONST_07  CAN   CAM  CAL  CAK      0.00   0.0  0
 BDE  CONST_08  CAN   CAO  CAP  CAK      0.00   0.0  0
 BDE  CONST_09  CAO   CAP  CAK  CAL      0.00   0.0  0
 BDE  CONST_10  CAO   CAN  CAM  CAL      0.00   0.0  0
 BDE  CONST_11  CAP   CAK  CAL  CAM      0.00   0.0  0
 BDE  CONST_12  CAP   CAO  CAN  CAM      0.00   0.0  0
 BDE  CONST_13  CAG   CAD  CAE  CAF    180.00   0.0  0
 BDE  CONST_14  CAG   CAD  CAC  NAB    180.00   0.0  0
 BDE  CONST_15  CAM   CAL  CAK  CAJ    180.00   0.0  0
 BDE  CONST_16  CAO   CAP  CAK  CAJ    180.00   0.0  0
 BDE  CONST_17  BRAT  CAM  CAL  CAK    180.00   0.0  0
 BDE  CONST_18  BRAR  CAO  CAP  CAK    180.00   0.0  0
 BDE  CONST_19  OAQ   CAP  CAK  CAL    180.00   0.0  0
 BDE  CONST_20  OAS   CAN  CAM  CAL    180.00   0.0  0
 BDE  CONST_21  BRAR  CAO  CAN  CAM    180.00   0.0  0
 BDE  CONST_22  CAO   CAN  CAM  BRAT   180.00   0.0  0
 BDE  CONST_23  OAQ   CAP  CAO  CAN    180.00   0.0  0
 BDE  CONST_24  CAP   CAO  CAN  OAS    180.00   0.0  0
 BDE  CONST_25  HAA   CAA  CAF  CAE    180.00   0.0  0
 BDE  CONST_26  HAC   CAC  CAD  CAE    180.00   0.0  0
 BDE  CONST_27  HAE   CAE  CAF  CAA    180.00   0.0  0
 BDE  CONST_28  HAF   CAF  CAA  NAB    180.00   0.0  0
 BDE  CONST_29  HAL   CAL  CAM  CAN    180.00   0.0  0
 BDE  CONST_30  NAI   NAH  CAG  CAD    180.00   0.0  0
 BDE  CONST_31  HAH   NAH  CAG  CAD      0.00   0.0  0
 BDE  CONST_32  NAI   NAH  CAG  OAU      0.00   0.0  0
 BDE  Var_01    OAU   CAG  CAD  CAE    -25.48  30.0  2
 BDE  Var_02    CAL   CAK  CAJ  NAI   -179.46  30.0  2
 BDE  Var_03    CAK   CAJ  NAI  NAH    179.82   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
 BDE  plan-1  CAE   0.020
 BDE  plan-1  CAF   0.020
 BDE  plan-1  CAA   0.020
 BDE  plan-1  NAB   0.020
 BDE  plan-1  CAC   0.020
 BDE  plan-1  CAD   0.020
 BDE  plan-1  CAG   0.020
 BDE  plan-1  HAE   0.020
 BDE  plan-1  HAF   0.020
 BDE  plan-1  HAA   0.020
 BDE  plan-1  HAC   0.020
 BDE  plan-2  CAJ   0.020
 BDE  plan-2  CAK   0.020
 BDE  plan-2  CAL   0.020
 BDE  plan-2  CAM   0.020
 BDE  plan-2  BRAT  0.020
 BDE  plan-2  CAN   0.020
 BDE  plan-2  OAS   0.020
 BDE  plan-2  CAO   0.020
 BDE  plan-2  BRAR  0.020
 BDE  plan-2  CAP   0.020
 BDE  plan-2  OAQ   0.020
 BDE  plan-2  HAL   0.020
 BDE  plan-3  CAD   0.020
 BDE  plan-3  CAG   0.020
 BDE  plan-3  OAU   0.020
 BDE  plan-3  NAH   0.020
 BDE  plan-3  NAI   0.020
 BDE  plan-3  HAH   0.020
 BDE  plan-4  NAH   0.020
 BDE  plan-4  NAI   0.020
 BDE  plan-4  CAJ   0.020
 BDE  plan-4  CAK   0.020
 BDE  plan-4  HAJ   0.020

