# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:32:51 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1N/N=C/c2oc(cc2)c3ccccc3Cl
#
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
 951  951  '2-[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid'  ligand  36  24  .  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_951
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
 951  CAA   C   CR5    0   0.374  -2.8696  -1.3000  -0.0735
 951  CAB   C   CR6    0  -0.216   4.5542   0.4583  -0.0905
 951  OAC   O   O      0  -0.425  -1.5643  -0.9609  -0.1140
 951  CAD   C   CR6    0   0.095  -3.8798  -0.2787  -0.3002
 951  CAE   C   C      0   0.450   5.4133  -0.7925   0.0077
 951  CAF   C   CR15   0  -0.358  -2.9855  -2.6401   0.1558
 951  CAG   C   CR5    0   0.347  -0.8338  -2.0733   0.0928
 951  NAH   N   N      0  -0.168   1.1686  -0.8323  -0.0130
 951  CAI   C   CR15   0  -0.360  -1.6647  -3.1435   0.2633
 951  CAJ   C   C1     0  -0.196   0.5991  -1.9721   0.1121
 951  CAK   C   CR6    0   0.374   3.1413   0.4324  -0.0876
 951  CAL   C   CR6    0  -0.116  -3.7495   1.0709   0.0468
 951  OAM   O   OC    -1  -0.572   6.6441  -0.6420  -0.0281
 951  NAN   N   NH1    0  -0.590   2.4869  -0.7730   0.0045
 951  OAO   O   O      0  -0.607   4.8212  -1.8978   0.1216
 951  CLAP  CL  CL     0  -0.124  -2.3337   1.6711   0.8466
 951  CAQ   C   CR16   0  -0.286   5.1854   1.6968  -0.1862
 951  CAR   C   CR16   0  -0.336  -5.0852  -0.6724  -0.8952
 951  CAS   C   CR16   0  -0.338   2.4244   1.6347  -0.1755
 951  CAT   C   CR16   0  -0.193  -4.7677   1.9807  -0.2011
 951  CAU   C   CR16   0  -0.277   4.4803   2.8854  -0.2753
 951  CAV   C   CR16   0  -0.226  -6.1095   0.2249  -1.1321
 951  CAW   C   CR16   0  -0.251   3.0902   2.8421  -0.2684
 951  CAX   C   CR16   0  -0.273  -5.9483   1.5611  -0.7914
 951  HAF   H   HCR5   0   0.270  -3.9028  -3.1976   0.2556
 951  HAI   H   HCR5   0   0.267  -1.3643  -4.1615   0.4525
 951  HAJ   H   H      0   0.253   1.1485  -2.9046   0.2438
 951  HNAN  H   HNH1   0   0.403   3.1069  -1.5905   0.0928
 951  HAQ   H   HCR6   0   0.245   6.2669   1.7167  -0.1894
 951  HAR   H   HCR6   0   0.265  -5.2041  -1.7060  -1.1925
 951  HAS   H   HCR6   0   0.256   1.3436   1.6104  -0.1661
 951  HAT   H   HCR6   0   0.283  -4.6370   3.0178   0.0763
 951  HAU   H   HCR6   0   0.242   5.0034   3.8298  -0.3483
 951  HAV   H   HCR6   0   0.267  -7.0247  -0.1162  -1.5965
 951  HAW   H   HCR6   0   0.251   2.5148   3.7571  -0.3353
 951  HAX   H   HCR6   0   0.271  -6.7349   2.2786  -0.9820

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
 951  OAC  CAA   aromatic  1.349  0.020  1.349
 951  CAD  CAA   single    1.454  0.020  1.454
 951  CAA  CAF   aromatic  1.365  0.020  1.365
 951  CAE  CAB   single    1.521  0.020  1.521
 951  CAB  CAQ   aromatic  1.393  0.020  1.393
 951  CAB  CAK   aromatic  1.413  0.020  1.413
 951  OAC  CAG   aromatic  1.347  0.020  1.347
 951  CAR  CAD   aromatic  1.401  0.020  1.401
 951  CAD  CAL   aromatic  1.400  0.020  1.400
 951  OAO  CAE   deloc     1.259  0.020  1.259
 951  OAM  CAE   deloc     1.241  0.020  1.241
 951  CAI  CAF   aromatic  1.418  0.020  1.418
 951  CAF  HAF   single    0.930  0.020  1.080
 951  CAJ  CAG   single    1.437  0.020  1.437
 951  CAG  CAI   aromatic  1.366  0.020  1.366
 951  NAN  NAH   single    1.320  0.020  1.320
 951  CAJ  NAH   double    1.280  0.020  1.280
 951  CAI  HAI   single    0.930  0.020  1.080
 951  CAJ  HAJ   single    0.930  0.020  1.080
 951  NAN  CAK   single    1.375  0.020  1.375
 951  CAK  CAS   aromatic  1.403  0.020  1.403
 951  CAT  CAL   aromatic  1.388  0.020  1.388
 951  CAL  CLAP  single    1.733  0.020  1.733
 951  NAN  HNAN  single    0.860  0.020  1.020
 951  CAQ  CAU   aromatic  1.385  0.020  1.385
 951  CAQ  HAQ   single    0.930  0.020  1.080
 951  CAV  CAR   aromatic  1.382  0.020  1.382
 951  CAR  HAR   single    0.930  0.020  1.080
 951  CAS  CAW   aromatic  1.382  0.020  1.382
 951  CAS  HAS   single    0.930  0.020  1.080
 951  CAX  CAT   aromatic  1.385  0.020  1.385
 951  CAT  HAT   single    0.930  0.020  1.080
 951  CAU  CAW   aromatic  1.391  0.020  1.391
 951  CAU  HAU   single    0.930  0.020  1.080
 951  CAV  CAX   aromatic  1.388  0.020  1.388
 951  CAV  HAV   single    0.930  0.020  1.080
 951  CAW  HAW   single    0.930  0.020  1.080
 951  CAX  HAX   single    0.930  0.020  1.080

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
 951  CAF   CAA  CAD   131.06  3.000
 951  CAF   CAA  OAC   109.51  3.000
 951  CAD   CAA  OAC   119.40  3.000
 951  CAQ   CAB  CAK   117.99  3.000
 951  CAK   CAB  CAE   123.35  3.000
 951  CAQ   CAB  CAE   118.67  3.000
 951  CAG   OAC  CAA   108.21  3.000
 951  CAR   CAD  CAL   117.16  3.000
 951  CAL   CAD  CAA   125.02  3.000
 951  CAR   CAD  CAA   117.82  3.000
 951  OAO   CAE  OAM   125.15  3.000
 951  OAM   CAE  CAB   117.32  3.000
 951  OAO   CAE  CAB   117.54  3.000
 951  HAF   CAF  CAI   127.02  3.000
 951  HAF   CAF  CAA   126.56  3.000
 951  CAI   CAF  CAA   106.40  3.000
 951  CAJ   CAG  CAI   131.33  3.000
 951  CAI   CAG  OAC   109.67  3.000
 951  CAJ   CAG  OAC   119.00  3.000
 951  NAN   NAH  CAJ   118.89  3.000
 951  HAI   CAI  CAG   126.33  3.000
 951  HAI   CAI  CAF   127.46  3.000
 951  CAG   CAI  CAF   106.21  3.000
 951  HAJ   CAJ  NAH   123.30  3.000
 951  HAJ   CAJ  CAG   116.35  3.000
 951  NAH   CAJ  CAG   120.34  3.000
 951  CAS   CAK  NAN   120.84  3.000
 951  CAS   CAK  CAB   119.68  3.000
 951  NAN   CAK  CAB   119.48  3.000
 951  CAT   CAL  CLAP  117.05  3.000
 951  CLAP  CAL  CAD   121.63  3.000
 951  CAT   CAL  CAD   121.30  3.000
 951  HNAN  NAN  CAK   114.54  3.000
 951  HNAN  NAN  NAH   124.53  3.000
 951  CAK   NAN  NAH   120.93  3.000
 951  HAQ   CAQ  CAU   119.54  3.000
 951  HAQ   CAQ  CAB   118.00  3.000
 951  CAU   CAQ  CAB   122.46  3.000
 951  HAR   CAR  CAV   119.44  3.000
 951  HAR   CAR  CAD   118.67  3.000
 951  CAV   CAR  CAD   121.88  3.000
 951  HAS   CAS  CAW   120.13  3.000
 951  HAS   CAS  CAK   119.42  3.000
 951  CAW   CAS  CAK   120.46  3.000
 951  HAT   CAT  CAX   120.18  3.000
 951  HAT   CAT  CAL   119.62  3.000
 951  CAX   CAT  CAL   120.20  3.000
 951  HAU   CAU  CAW   120.71  3.000
 951  HAU   CAU  CAQ   120.49  3.000
 951  CAW   CAU  CAQ   118.80  3.000
 951  HAV   CAV  CAX   120.47  3.000
 951  HAV   CAV  CAR   119.74  3.000
 951  CAX   CAV  CAR   119.78  3.000
 951  HAW   CAW  CAU   120.29  3.000
 951  HAW   CAW  CAS   119.10  3.000
 951  CAU   CAW  CAS   120.61  3.000
 951  HAX   CAX  CAV   120.71  3.000
 951  HAX   CAX  CAT   119.61  3.000
 951  CAV   CAX  CAT   119.68  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
 951  CONST_01  CAI   CAG  OAC  CAA     0.00   0.0  0
 951  CONST_02  CAV   CAR  CAD  CAA   180.00   0.0  0
 951  CONST_03  CAT   CAL  CAD  CAA   180.00   0.0  0
 951  CONST_04  CAG   CAI  CAF  CAA     0.00   0.0  0
 951  CONST_05  CAW   CAU  CAQ  CAB     0.00   0.0  0
 951  CONST_06  CAW   CAS  CAK  CAB     0.00   0.0  0
 951  CONST_09  CAI   CAF  CAA  OAC     0.00   0.0  0
 951  CONST_10  CAF   CAI  CAG  OAC     0.00   0.0  0
 951  CONST_11  CAG   OAC  CAA  CAD   180.00   0.0  0
 951  CONST_12  CAI   CAF  CAA  CAD   180.00   0.0  0
 951  CONST_13  CAX   CAV  CAR  CAD     0.00   0.0  0
 951  CONST_14  CAX   CAT  CAL  CAD     0.00   0.0  0
 951  CONST_15  CAG   OAC  CAA  CAF     0.00   0.0  0
 951  CONST_18  CAU   CAQ  CAB  CAK     0.00   0.0  0
 951  CONST_19  CAU   CAW  CAS  CAK     0.00   0.0  0
 951  CONST_20  CAV   CAR  CAD  CAL     0.00   0.0  0
 951  CONST_21  CAV   CAX  CAT  CAL     0.00   0.0  0
 951  CONST_22  CAS   CAK  CAB  CAQ     0.00   0.0  0
 951  CONST_23  CAS   CAW  CAU  CAQ     0.00   0.0  0
 951  CONST_24  CAT   CAL  CAD  CAR     0.00   0.0  0
 951  CONST_25  CAT   CAX  CAV  CAR     0.00   0.0  0
 951  CONST_26  CAJ   CAG  OAC  CAA   180.00   0.0  0
 951  CONST_27  CLAP  CAL  CAD  CAA     0.00   0.0  0
 951  CONST_28  CAU   CAQ  CAB  CAE   180.00   0.0  0
 951  CONST_29  CAS   CAK  CAB  CAE   180.00   0.0  0
 951  CONST_30  CAJ   CAG  CAI  CAF   180.00   0.0  0
 951  CONST_31  CAQ   CAB  CAK  NAN   180.00   0.0  0
 951  CONST_32  CAW   CAS  CAK  NAN   180.00   0.0  0
 951  CONST_33  CAR   CAD  CAL  CLAP  180.00   0.0  0
 951  CONST_34  CAX   CAT  CAL  CLAP  180.00   0.0  0
 951  CONST_35  HAR   CAR  CAD  CAA     0.00   0.0  0
 951  CONST_36  HAI   CAI  CAF  CAA   180.00   0.0  0
 951  CONST_37  HAU   CAU  CAQ  CAB   180.00   0.0  0
 951  CONST_38  HAS   CAS  CAK  CAB   180.00   0.0  0
 951  CONST_39  HAF   CAF  CAA  OAC   180.00   0.0  0
 951  CONST_40  HAV   CAV  CAR  CAD   180.00   0.0  0
 951  CONST_41  HAT   CAT  CAL  CAD   180.00   0.0  0
 951  CONST_42  HAQ   CAQ  CAB  CAK   180.00   0.0  0
 951  CONST_43  HAW   CAW  CAS  CAK   180.00   0.0  0
 951  CONST_44  HAX   CAX  CAT  CAL   180.00   0.0  0
 951  CONST_45  NAH   NAN  CAK  CAB   180.00   0.0  0
 951  CONST_46  CAS   CAK  NAN  NAH     0.00   0.0  0
 951  CONST_47  HNAN  NAN  CAK  CAB     0.00   0.0  0
 951  CONST_48  CAK   NAN  NAH  CAJ   180.00   0.0  0
 951  Var_01    NAH   CAJ  CAG  OAC     2.72  30.0  2
 951  Var_02    OAO   CAE  CAB  CAK    -1.34  30.0  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
 951  plan-1  CAA   0.020
 951  plan-1  OAC   0.020
 951  plan-1  CAD   0.020
 951  plan-1  CAF   0.020
 951  plan-1  CAG   0.020
 951  plan-1  CAI   0.020
 951  plan-1  CAJ   0.020
 951  plan-1  HAF   0.020
 951  plan-1  HAI   0.020
 951  plan-2  CAB   0.020
 951  plan-2  CAE   0.020
 951  plan-2  CAK   0.020
 951  plan-2  NAN   0.020
 951  plan-2  CAQ   0.020
 951  plan-2  CAS   0.020
 951  plan-2  CAU   0.020
 951  plan-2  CAW   0.020
 951  plan-2  HAQ   0.020
 951  plan-2  HAS   0.020
 951  plan-2  HAU   0.020
 951  plan-2  HAW   0.020
 951  plan-3  CAA   0.020
 951  plan-3  CAD   0.020
 951  plan-3  CAL   0.020
 951  plan-3  CLAP  0.020
 951  plan-3  CAR   0.020
 951  plan-3  CAT   0.020
 951  plan-3  CAV   0.020
 951  plan-3  CAX   0.020
 951  plan-3  HAR   0.020
 951  plan-3  HAT   0.020
 951  plan-3  HAV   0.020
 951  plan-3  HAX   0.020
 951  plan-4  NAH   0.020
 951  plan-4  CAK   0.020
 951  plan-4  NAN   0.020
 951  plan-4  HNAN  0.020
 951  plan-5  CAB   0.020
 951  plan-5  CAE   0.020
 951  plan-5  OAM   0.020
 951  plan-5  OAO   0.020
 951  plan-6  CAG   0.020
 951  plan-6  NAH   0.020
 951  plan-6  CAJ   0.020
 951  plan-6  NAN   0.020
 951  plan-6  HAJ   0.020

