# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:05:16 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
#
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
 BLQ  BLQ  '(3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid'  ligand  39  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BLQ
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
 BLQ  CAA   C  CR6    0   0.237   3.6132   0.5208   0.0008
 BLQ  CAB   C  CR16   0  -0.275   4.0358   1.8994  -0.0683
 BLQ  CAC   C  CR16   0  -0.360   5.3414   2.2034   0.0032
 BLQ  CAD   C  CR6    0   0.358   6.3925   1.1851   0.1510
 BLQ  CAE   C  CR6    0  -0.220   5.9531  -0.2166   0.1659
 BLQ  CAF   C  CR16   0  -0.291   4.6309  -0.4889   0.1329
 BLQ  CAG   C  CR16   0  -0.325  -0.9618   1.3187  -0.3374
 BLQ  CAH   C  C      0   0.391   6.9532  -1.3638   0.1969
 BLQ  CAI   C  C      0   0.534  -3.9808  -0.9924  -0.3591
 BLQ  CAJ   C  CH2    0  -0.234  -6.3547  -0.5014   0.0238
 BLQ  CAK   C  C      0   0.423  -8.7183   0.4666   0.3196
 BLQ  CAL   C  CH2    0  -0.637  -7.2014   0.7292   0.2880
 BLQ  CAM   C  CR6    0   0.409   0.0745   0.3949  -0.2106
 BLQ  CAN   C  CR16   0  -0.304  -0.2174  -0.9677  -0.1417
 BLQ  CAO   C  CR16   0  -0.260  -1.5339  -1.3838  -0.1981
 BLQ  CAP   C  CR6    0  -0.052  -2.5832  -0.4713  -0.3021
 BLQ  CAQ   C  CR16   0  -0.281  -2.2734   0.8856  -0.3794
 BLQ  NAR   N  NH1    0  -0.549   1.3732   0.8774  -0.1644
 BLQ  NAS   N  N      0  -0.205   2.3865   0.0793  -0.0446
 BLQ  NAT   N  NH1    0  -0.656  -4.9475  -0.1421   0.0149
 BLQ  OAU   O  O      0  -0.435   7.5583   1.5340   0.2913
 BLQ  OAV   O  OC    -1  -0.592   8.0008  -1.2000  -0.4520
 BLQ  OAW   O  O      0  -0.599   6.6110  -2.3785   0.8334
 BLQ  OAX   O  O      0  -0.606  -9.1053  -0.6985   0.1072
 BLQ  OAY   O  O      0  -0.499  -4.2149  -2.1377  -0.7294
 BLQ  OAZ   O  OC    -1  -0.625  -9.4350   1.4598   0.5553
 BLQ  HAB   H  HCR6   0   0.280   3.3195   2.7053  -0.1700
 BLQ  HAC   H  HCR6   0   0.270   5.6647   3.2367  -0.0348
 BLQ  HAF   H  HCR6   0   0.267   4.2885  -1.5157   0.1890
 BLQ  HAG   H  HCR6   0   0.281  -0.7446   2.3773  -0.4097
 BLQ  HAJ   H  HCH2   0   0.225  -6.5447  -1.2642   0.7837
 BLQ  HAJA  H  HCH2   0   0.230  -6.6164  -0.9408  -0.9393
 BLQ  HAL   H  HCH2   0   0.234  -6.9108   1.1819   1.2428
 BLQ  HALA  H  HCH2   0   0.238  -6.9958   1.4887  -0.4740
 BLQ  HAN   H  HCR6   0   0.280   0.5768  -1.6942  -0.0490
 BLQ  HAO   H  HCR6   0   0.263  -1.7477  -2.4433  -0.1519
 BLQ  HAQ   H  HCR6   0   0.262  -3.0484   1.6312  -0.5016
 BLQ  HNAR  H  HNH1   0   0.424   1.4913   1.8832  -0.2244
 BLQ  HNAT  H  HNH1   0   0.402  -4.6911   0.7200   0.4669

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
 BLQ  CAB  CAA   single    1.444  0.020  1.444
 BLQ  CAF  CAA   single    1.440  0.020  1.440
 BLQ  CAA  NAS   double    1.305  0.020  1.305
 BLQ  CAC  CAB   double    1.342  0.020  1.342
 BLQ  CAB  HAB   single    0.930  0.020  1.080
 BLQ  CAD  CAC   single    1.471  0.020  1.471
 BLQ  CAC  HAC   single    0.930  0.020  1.080
 BLQ  OAU  CAD   double    1.225  0.020  1.225
 BLQ  CAD  CAE   single    1.469  0.020  1.469
 BLQ  CAH  CAE   single    1.522  0.020  1.522
 BLQ  CAE  CAF   double    1.350  0.020  1.350
 BLQ  CAF  HAF   single    0.930  0.020  1.080
 BLQ  CAM  CAG   aromatic  1.394  0.020  1.394
 BLQ  CAG  CAQ   aromatic  1.382  0.020  1.382
 BLQ  CAG  HAG   single    0.930  0.020  1.080
 BLQ  OAW  CAH   deloc     1.246  0.020  1.246
 BLQ  CAH  OAV   deloc     1.243  0.020  1.243
 BLQ  NAT  CAI   single    1.341  0.020  1.341
 BLQ  CAP  CAI   single    1.493  0.020  1.493
 BLQ  CAI  OAY   double    1.226  0.020  1.226
 BLQ  CAL  CAJ   single    1.517  0.020  1.517
 BLQ  CAJ  NAT   single    1.452  0.020  1.452
 BLQ  CAJ  HAJ   single    0.970  0.020  1.090
 BLQ  CAJ  HAJA  single    0.970  0.020  1.090
 BLQ  CAL  CAK   single    1.540  0.020  1.540
 BLQ  OAX  CAK   deloc     1.246  0.020  1.246
 BLQ  CAK  OAZ   deloc     1.247  0.020  1.247
 BLQ  CAL  HAL   single    0.970  0.020  1.090
 BLQ  CAL  HALA  single    0.970  0.020  1.090
 BLQ  CAN  CAM   aromatic  1.395  0.020  1.395
 BLQ  NAR  CAM   single    1.386  0.020  1.386
 BLQ  CAN  CAO   aromatic  1.382  0.020  1.382
 BLQ  CAN  HAN   single    0.930  0.020  1.080
 BLQ  CAO  CAP   aromatic  1.394  0.020  1.394
 BLQ  CAO  HAO   single    0.930  0.020  1.080
 BLQ  CAP  CAQ   aromatic  1.394  0.020  1.394
 BLQ  CAQ  HAQ   single    0.930  0.020  1.080
 BLQ  NAR  NAS   single    1.295  0.020  1.295
 BLQ  NAR  HNAR  single    0.860  0.020  1.020
 BLQ  NAT  HNAT  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
 BLQ  NAS   CAA  CAF  115.50  3.000
 BLQ  NAS   CAA  CAB  126.64  3.000
 BLQ  CAF   CAA  CAB  117.86  3.000
 BLQ  HAB   CAB  CAC  118.67  3.000
 BLQ  HAB   CAB  CAA  121.44  3.000
 BLQ  CAC   CAB  CAA  119.89  3.000
 BLQ  HAC   CAC  CAD  116.78  3.000
 BLQ  HAC   CAC  CAB  120.28  3.000
 BLQ  CAD   CAC  CAB  122.93  3.000
 BLQ  OAU   CAD  CAE  123.73  3.000
 BLQ  CAE   CAD  CAC  116.60  3.000
 BLQ  OAU   CAD  CAC  119.63  3.000
 BLQ  CAH   CAE  CAF  119.46  3.000
 BLQ  CAF   CAE  CAD  119.01  3.000
 BLQ  CAH   CAE  CAD  121.52  3.000
 BLQ  HAF   CAF  CAE  119.94  3.000
 BLQ  HAF   CAF  CAA  116.48  3.000
 BLQ  CAE   CAF  CAA  123.57  3.000
 BLQ  HAG   CAG  CAQ  119.64  3.000
 BLQ  HAG   CAG  CAM  120.31  3.000
 BLQ  CAQ   CAG  CAM  120.05  3.000
 BLQ  OAW   CAH  OAV  127.26  3.000
 BLQ  OAV   CAH  CAE  116.34  3.000
 BLQ  OAW   CAH  CAE  116.35  3.000
 BLQ  OAY   CAI  NAT  122.61  3.000
 BLQ  OAY   CAI  CAP  121.09  3.000
 BLQ  NAT   CAI  CAP  116.30  3.000
 BLQ  HAJA  CAJ  HAJ  106.91  3.000
 BLQ  HAJA  CAJ  NAT  109.07  3.000
 BLQ  HAJ   CAJ  NAT  110.20  3.000
 BLQ  HAJA  CAJ  CAL  110.29  3.000
 BLQ  HAJ   CAJ  CAL  110.36  3.000
 BLQ  NAT   CAJ  CAL  109.95  3.000
 BLQ  OAZ   CAK  OAX  126.75  3.000
 BLQ  OAZ   CAK  CAL  115.73  3.000
 BLQ  OAX   CAK  CAL  117.51  3.000
 BLQ  HALA  CAL  HAL  105.66  3.000
 BLQ  HALA  CAL  CAK  108.51  3.000
 BLQ  HAL   CAL  CAK  108.29  3.000
 BLQ  HALA  CAL  CAJ  109.67  3.000
 BLQ  HAL   CAL  CAJ  109.80  3.000
 BLQ  CAK   CAL  CAJ  114.53  3.000
 BLQ  NAR   CAM  CAN  122.30  3.000
 BLQ  NAR   CAM  CAG  117.96  3.000
 BLQ  CAN   CAM  CAG  119.74  3.000
 BLQ  HAN   CAN  CAO  120.09  3.000
 BLQ  HAN   CAN  CAM  120.48  3.000
 BLQ  CAO   CAN  CAM  119.43  3.000
 BLQ  HAO   CAO  CAP  119.69  3.000
 BLQ  HAO   CAO  CAN  118.78  3.000
 BLQ  CAP   CAO  CAN  121.53  3.000
 BLQ  CAQ   CAP  CAO  118.29  3.000
 BLQ  CAQ   CAP  CAI  123.08  3.000
 BLQ  CAO   CAP  CAI  118.62  3.000
 BLQ  HAQ   CAQ  CAP  121.17  3.000
 BLQ  HAQ   CAQ  CAG  117.85  3.000
 BLQ  CAP   CAQ  CAG  120.95  3.000
 BLQ  HNAR  NAR  NAS  121.68  3.000
 BLQ  HNAR  NAR  CAM  116.88  3.000
 BLQ  NAS   NAR  CAM  121.44  3.000
 BLQ  NAR   NAS  CAA  122.03  3.000
 BLQ  HNAT  NAT  CAJ  117.12  3.000
 BLQ  HNAT  NAT  CAI  119.00  3.000
 BLQ  CAJ   NAT  CAI  122.92  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
 BLQ  CONST_01  CAO   CAN  CAM  CAG     0.00   0.0  0
 BLQ  CONST_02  CAO   CAP  CAQ  CAG     0.00   0.0  0
 BLQ  CONST_03  CAP   CAQ  CAG  CAM     0.00   0.0  0
 BLQ  CONST_04  CAP   CAO  CAN  CAM     0.00   0.0  0
 BLQ  CONST_05  CAQ   CAG  CAM  CAN     0.00   0.0  0
 BLQ  CONST_06  CAQ   CAP  CAO  CAN     0.00   0.0  0
 BLQ  CONST_07  CAI   CAP  CAQ  CAG   180.00   0.0  0
 BLQ  CONST_08  CAN   CAO  CAP  CAI   180.00   0.0  0
 BLQ  CONST_09  NAR   CAM  CAN  CAO   180.00   0.0  0
 BLQ  CONST_10  NAR   CAM  CAG  CAQ   180.00   0.0  0
 BLQ  CONST_11  HAN   CAN  CAM  CAG   180.00   0.0  0
 BLQ  CONST_12  HAQ   CAQ  CAG  CAM   180.00   0.0  0
 BLQ  CONST_13  HAO   CAO  CAN  CAM   180.00   0.0  0
 BLQ  CONST_14  HAG   CAG  CAM  CAN   180.00   0.0  0
 BLQ  CONST_15  CAM   NAR  NAS  CAA   180.00   0.0  0
 BLQ  CONST_16  NAS   NAR  CAM  CAG   180.00   0.0  0
 BLQ  CONST_17  NAS   NAR  CAM  CAN     0.00   0.0  0
 BLQ  CONST_18  HNAR  NAR  CAM  CAG     0.00   0.0  0
 BLQ  CONST_19  CAP   CAI  NAT  CAJ   180.00   0.0  0
 BLQ  CONST_20  HNAT  NAT  CAI  CAP     0.00   0.0  0
 BLQ  CONST_21  OAY   CAI  NAT  CAJ     0.00   0.0  0
 BLQ  Var_01    OAW   CAH  CAE  CAD   145.90  30.0  2
 BLQ  Var_02    NAT   CAI  CAP  CAO   157.03  30.0  2
 BLQ  Var_03    CAL   CAJ  NAT  CAI  -171.38  30.0  2
 BLQ  Var_04    OAX   CAK  CAL  CAJ    -1.22  30.0  3
 BLQ  Var_05    NAT   CAJ  CAL  CAK   179.99  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
 BLQ  plan-1  CAA   0.020
 BLQ  plan-1  CAB   0.020
 BLQ  plan-1  CAC   0.020
 BLQ  plan-1  CAD   0.020
 BLQ  plan-1  CAE   0.020
 BLQ  plan-1  CAF   0.020
 BLQ  plan-1  CAH   0.020
 BLQ  plan-1  NAS   0.020
 BLQ  plan-1  OAU   0.020
 BLQ  plan-1  HAB   0.020
 BLQ  plan-1  HAC   0.020
 BLQ  plan-1  HAF   0.020
 BLQ  plan-2  CAG   0.020
 BLQ  plan-2  CAI   0.020
 BLQ  plan-2  CAM   0.020
 BLQ  plan-2  CAN   0.020
 BLQ  plan-2  CAO   0.020
 BLQ  plan-2  CAP   0.020
 BLQ  plan-2  CAQ   0.020
 BLQ  plan-2  NAR   0.020
 BLQ  plan-2  HAG   0.020
 BLQ  plan-2  HAN   0.020
 BLQ  plan-2  HAO   0.020
 BLQ  plan-2  HAQ   0.020
 BLQ  plan-3  CAI   0.020
 BLQ  plan-3  CAJ   0.020
 BLQ  plan-3  CAP   0.020
 BLQ  plan-3  NAT   0.020
 BLQ  plan-3  OAY   0.020
 BLQ  plan-3  HNAT  0.020
 BLQ  plan-4  CAM   0.020
 BLQ  plan-4  NAR   0.020
 BLQ  plan-4  NAS   0.020
 BLQ  plan-4  HNAR  0.020
 BLQ  plan-5  CAE   0.020
 BLQ  plan-5  CAH   0.020
 BLQ  plan-5  OAV   0.020
 BLQ  plan-5  OAW   0.020
 BLQ  plan-6  CAK   0.020
 BLQ  plan-6  CAL   0.020
 BLQ  plan-6  OAX   0.020
 BLQ  plan-6  OAZ   0.020

