# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:03:37 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/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
 640  640  '(2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid'  ligand  50  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_640
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
 640  OAD   O  OC    -1  -0.603  -9.0659   1.1071   0.4235
 640  CAU   C  C      0   0.405  -7.9706   1.5558   0.0338
 640  OAG   O  O      0  -0.590  -7.7198   2.7086  -0.3612
 640  CAH   C  C1     0  -0.353  -6.8256   0.5591   0.0514
 640  CAI   C  C1     0  -0.354  -5.5940   0.8578  -0.3532
 640  CAV   C  C      0   0.555  -4.4998  -0.1362  -0.3299
 640  OAE   O  O      0  -0.464  -4.6065  -1.2806   0.0707
 640  NAS   N  NH1    0  -0.519  -3.3277   0.3529  -0.8208
 640  NAT   N  NH1    0  -0.477  -2.2038  -0.4053  -0.8142
 640  CAW   C  C      0   0.486  -1.4725  -0.5616   0.3156
 640  OAF   O  O      0  -0.445  -1.6713   0.0688   1.3345
 640  CBA   C  CR6    0  -0.185  -0.3954  -1.5855   0.1906
 640  CAP   C  CR16   0  -0.059  -0.7425  -2.8762  -0.1949
 640  NAR   N  N      0  -0.406   0.1180  -3.8808  -0.2719
 640  CAJ   C  CR16   0  -0.050   1.3818  -3.6141   0.0305
 640  CAM   C  CR16   0  -0.359   1.8315  -2.3608   0.4159
 640  CAZ   C  CR6    0   0.223   0.9361  -1.3033   0.5130
 640  CAQ   C  CH2    0  -0.576   1.3834   0.0721   0.9461
 640  CAX   C  CR6    0   0.081   2.8339   0.3541   0.6680
 640  CAK   C  CR16   0  -0.270   3.2633   0.6118  -0.6331
 640  CAN   C  CR16   0  -0.297   4.5954   0.8645  -0.9053
 640  CAY   C  CR6    0   0.187   5.5623   0.8701   0.1059
 640  CBB   C  CT     0  -0.173   7.0178   1.1586  -0.2438
 640  CAB   C  CH3    0  -0.629   7.1214   2.5696  -0.8398
 640  CAC   C  CH3    0  -0.665   7.9376   1.0832   0.9744
 640  CAA   C  CH3    0  -0.631   7.5069   0.1325  -1.2755
 640  CAO   C  CR16   0  -0.328   5.1253   0.6138   1.4011
 640  CAL   C  CR16   0  -0.285   3.7845   0.3603   1.6775
 640  HAH   H  H      0   0.247  -7.0439  -0.4420   0.4108
 640  HAI   H  H      0   0.263  -5.3699   1.8553  -0.7161
 640  HAS   H  HNH1   0   0.420  -3.2298   1.3225  -1.0814
 640  HAT   H  HNH1   0   0.425  -2.0084  -0.9531  -1.6397
 640  HAP   H  HCR6   0   0.274  -1.7761  -3.1068  -0.4344
 640  HAJ   H  HCR6   0   0.272   2.0828  -4.4382  -0.0391
 640  HAM   H  HCR6   0   0.273   2.8813  -2.2199   0.6338
 640  HAQ1  H  HCH2   0   0.272   0.7706   0.8282   0.4515
 640  HAQ2  H  HCH2   0   0.288   1.1781   0.1773   2.0148
 640  HAK   H  HCR6   0   0.246   2.5443   0.6154  -1.4445
 640  HAL   H  HCR6   0   0.247   3.4839   0.1641   2.7002
 640  HAN   H  HCR6   0   0.245   4.8825   1.0656  -1.9303
 640  HAO   H  HCR6   0   0.250   5.8259   0.6077   2.2249
 640  HAB1  H  HCH3   0   0.227   6.7994   3.3237  -0.1190
 640  HAB2  H  HCH3   0   0.226   8.1547   2.7895  -1.1167
 640  HAB3  H  HCH3   0   0.227   6.5079   2.6806  -1.7347
 640  HAC1  H  HCH3   0   0.229   7.9230   0.0956   1.4392
 640  HAC2  H  HCH3   0   0.237   8.9651   1.2846   0.6670
 640  HAC3  H  HCH3   0   0.230   7.6761   1.8206   1.7357
 640  HAA1  H  HCH3   0   0.227   6.9088   0.1475  -2.1878
 640  HAA2  H  HCH3   0   0.226   8.5411   0.3423  -1.5571
 640  HAA3  H  HCH3   0   0.228   7.4692  -0.8805  -0.8704

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
 640  OAD  CAU   deloc     1.246  0.020  1.246
 640  CAU  OAG   deloc     1.244  0.020  1.244
 640  CAU  CAH   single    1.518  0.020  1.518
 640  CAH  CAI   double    1.330  0.020  1.330
 640  CAI  CAV   single    1.478  0.020  1.478
 640  CAV  OAE   double    1.217  0.020  1.217
 640  CAV  NAS   single    1.362  0.020  1.362
 640  NAS  NAT   single    1.356  0.020  1.356
 640  NAT  CAW   single    1.355  0.020  1.355
 640  CAW  OAF   double    1.215  0.020  1.215
 640  CAW  CBA   single    1.491  0.020  1.491
 640  CBA  CAP   aromatic  1.391  0.020  1.391
 640  CBA  CAZ   aromatic  1.399  0.020  1.399
 640  CAP  NAR   aromatic  1.325  0.020  1.325
 640  NAR  CAJ   aromatic  1.327  0.020  1.327
 640  CAJ  CAM   aromatic  1.386  0.020  1.386
 640  CAM  CAZ   aromatic  1.389  0.020  1.389
 640  CAZ  CAQ   single    1.510  0.020  1.510
 640  CAQ  CAX   single    1.504  0.020  1.504
 640  CAX  CAK   aromatic  1.394  0.020  1.394
 640  CAX  CAL   aromatic  1.387  0.020  1.387
 640  CAK  CAN   aromatic  1.383  0.020  1.383
 640  CAN  CAY   aromatic  1.399  0.020  1.399
 640  CAY  CBB   single    1.525  0.020  1.525
 640  CAY  CAO   aromatic  1.391  0.020  1.391
 640  CBB  CAB   single    1.535  0.020  1.535
 640  CBB  CAC   single    1.528  0.020  1.528
 640  CBB  CAA   single    1.535  0.020  1.535
 640  CAO  CAL   aromatic  1.392  0.020  1.392
 640  CAH  HAH   single    0.930  0.020  1.080
 640  CAI  HAI   single    0.930  0.020  1.080
 640  NAS  HAS   single    0.860  0.020  1.020
 640  NAT  HAT   single    0.860  0.020  1.020
 640  CAP  HAP   single    0.930  0.020  1.080
 640  CAJ  HAJ   single    0.930  0.020  1.080
 640  CAM  HAM   single    0.930  0.020  1.080
 640  CAQ  HAQ1  single    0.970  0.020  1.090
 640  CAQ  HAQ2  single    0.970  0.020  1.090
 640  CAK  HAK   single    0.930  0.020  1.080
 640  CAL  HAL   single    0.930  0.020  1.080
 640  CAN  HAN   single    0.930  0.020  1.080
 640  CAO  HAO   single    0.930  0.020  1.080
 640  CAB  HAB1  single    0.970  0.020  1.090
 640  CAB  HAB2  single    0.970  0.020  1.090
 640  CAB  HAB3  single    0.970  0.020  1.090
 640  CAC  HAC1  single    0.970  0.020  1.090
 640  CAC  HAC2  single    0.970  0.020  1.090
 640  CAC  HAC3  single    0.970  0.020  1.090
 640  CAA  HAA1  single    0.970  0.020  1.090
 640  CAA  HAA2  single    0.970  0.020  1.090
 640  CAA  HAA3  single    0.970  0.020  1.090

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
 640  CAH   CAU  OAG   117.39  3.000
 640  CAH   CAU  OAD   115.02  3.000
 640  OAG   CAU  OAD   127.59  3.000
 640  HAH   CAH  CAI   119.60  3.000
 640  HAH   CAH  CAU   117.22  3.000
 640  CAI   CAH  CAU   123.18  3.000
 640  HAI   CAI  CAV   118.07  3.000
 640  HAI   CAI  CAH   119.96  3.000
 640  CAV   CAI  CAH   121.97  3.000
 640  NAS   CAV  OAE   122.13  3.000
 640  NAS   CAV  CAI   112.95  3.000
 640  OAE   CAV  CAI   124.92  3.000
 640  HAS   NAS  NAT   117.27  3.000
 640  HAS   NAS  CAV   121.47  3.000
 640  NAT   NAS  CAV   120.73  3.000
 640  HAT   NAT  CAW   120.98  3.000
 640  HAT   NAT  NAS   117.37  3.000
 640  CAW   NAT  NAS   121.06  3.000
 640  CBA   CAW  OAF   123.01  3.000
 640  CBA   CAW  NAT   113.53  3.000
 640  OAF   CAW  NAT   123.46  3.000
 640  CAZ   CBA  CAP   119.25  3.000
 640  CAZ   CBA  CAW   121.98  3.000
 640  CAP   CBA  CAW   118.69  3.000
 640  HAP   CAP  NAR   116.39  3.000
 640  HAP   CAP  CBA   119.72  3.000
 640  NAR   CAP  CBA   123.88  3.000
 640  CAJ   NAR  CAP   116.94  3.000
 640  HAJ   CAJ  CAM   119.69  3.000
 640  HAJ   CAJ  NAR   116.65  3.000
 640  CAM   CAJ  NAR   123.66  3.000
 640  HAM   CAM  CAZ   120.83  3.000
 640  HAM   CAM  CAJ   119.26  3.000
 640  CAZ   CAM  CAJ   119.91  3.000
 640  CAQ   CAZ  CAM   121.51  3.000
 640  CAQ   CAZ  CBA   122.14  3.000
 640  CAM   CAZ  CBA   116.35  3.000
 640  HAQ2  CAQ  HAQ1  105.71  3.000
 640  HAQ2  CAQ  CAX   110.12  3.000
 640  HAQ1  CAQ  CAX   109.14  3.000
 640  HAQ2  CAQ  CAZ   108.20  3.000
 640  HAQ1  CAQ  CAZ   109.55  3.000
 640  CAX   CAQ  CAZ   113.81  3.000
 640  CAL   CAX  CAK   117.87  3.000
 640  CAL   CAX  CAQ   121.84  3.000
 640  CAK   CAX  CAQ   120.29  3.000
 640  HAK   CAK  CAN   119.40  3.000
 640  HAK   CAK  CAX   119.66  3.000
 640  CAN   CAK  CAX   120.94  3.000
 640  HAN   CAN  CAY   119.99  3.000
 640  HAN   CAN  CAK   118.39  3.000
 640  CAY   CAN  CAK   121.61  3.000
 640  CAO   CAY  CBB   123.26  3.000
 640  CAO   CAY  CAN   117.08  3.000
 640  CBB   CAY  CAN   119.66  3.000
 640  CAA   CBB  CAC   108.12  3.000
 640  CAA   CBB  CAB   109.39  3.000
 640  CAC   CBB  CAB   108.31  3.000
 640  CAA   CBB  CAY   109.38  3.000
 640  CAC   CBB  CAY   112.49  3.000
 640  CAB   CBB  CAY   109.11  3.000
 640  HAB3  CAB  HAB2  107.68  3.000
 640  HAB3  CAB  HAB1  107.79  3.000
 640  HAB2  CAB  HAB1  107.90  3.000
 640  HAB3  CAB  CBB   111.97  3.000
 640  HAB2  CAB  CBB   110.33  3.000
 640  HAB1  CAB  CBB   111.02  3.000
 640  HAC3  CAC  HAC2  107.30  3.000
 640  HAC3  CAC  HAC1  108.11  3.000
 640  HAC2  CAC  HAC1  107.42  3.000
 640  HAC3  CAC  CBB   112.24  3.000
 640  HAC2  CAC  CBB   109.46  3.000
 640  HAC1  CAC  CBB   112.08  3.000
 640  HAA3  CAA  HAA2  107.86  3.000
 640  HAA3  CAA  HAA1  107.71  3.000
 640  HAA2  CAA  HAA1  107.51  3.000
 640  HAA3  CAA  CBB   111.09  3.000
 640  HAA2  CAA  CBB   110.28  3.000
 640  HAA1  CAA  CBB   112.22  3.000
 640  HAO   CAO  CAL   118.14  3.000
 640  HAO   CAO  CAY   120.46  3.000
 640  CAL   CAO  CAY   121.40  3.000
 640  HAL   CAL  CAO   119.17  3.000
 640  HAL   CAL  CAX   119.73  3.000
 640  CAO   CAL  CAX   121.09  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
 640  CONST_01  CAJ   NAR  CAP  CBA     0.00   0.0  0
 640  CONST_02  CAJ   CAM  CAZ  CBA     0.00   0.0  0
 640  CONST_03  CAM   CAZ  CBA  CAP     0.00   0.0  0
 640  CONST_04  CAM   CAJ  NAR  CAP     0.00   0.0  0
 640  CONST_05  CAZ   CBA  CAP  NAR     0.00   0.0  0
 640  CONST_06  CAZ   CAM  CAJ  NAR     0.00   0.0  0
 640  CONST_07  CAY   CAN  CAK  CAX     0.00   0.0  0
 640  CONST_08  CAY   CAO  CAL  CAX     0.00   0.0  0
 640  CONST_09  CAO   CAL  CAX  CAK     0.00   0.0  0
 640  CONST_10  CAO   CAY  CAN  CAK     0.00   0.0  0
 640  CONST_11  CAL   CAX  CAK  CAN     0.00   0.0  0
 640  CONST_12  CAL   CAO  CAY  CAN     0.00   0.0  0
 640  CONST_13  NAR   CAP  CBA  CAW   180.00   0.0  0
 640  CONST_14  CAM   CAZ  CBA  CAW   180.00   0.0  0
 640  CONST_15  CAQ   CAZ  CBA  CAP   180.00   0.0  0
 640  CONST_16  CAQ   CAZ  CAM  CAJ   180.00   0.0  0
 640  CONST_17  CAN   CAK  CAX  CAQ   180.00   0.0  0
 640  CONST_18  CAO   CAL  CAX  CAQ   180.00   0.0  0
 640  CONST_19  CBB   CAY  CAN  CAK   180.00   0.0  0
 640  CONST_20  CAL   CAO  CAY  CBB   180.00   0.0  0
 640  CONST_21  HAM   CAM  CAZ  CBA   180.00   0.0  0
 640  CONST_22  HAJ   CAJ  NAR  CAP   180.00   0.0  0
 640  CONST_23  HAP   CAP  NAR  CAJ   180.00   0.0  0
 640  CONST_24  HAN   CAN  CAK  CAX   180.00   0.0  0
 640  CONST_25  HAO   CAO  CAL  CAX   180.00   0.0  0
 640  CONST_26  HAL   CAL  CAX  CAK   180.00   0.0  0
 640  CONST_27  HAK   CAK  CAN  CAY   180.00   0.0  0
 640  CONST_28  CBA   CAW  NAT  NAS   180.00   0.0  0
 640  CONST_29  HAT   NAT  CAW  CBA     0.00   0.0  0
 640  CONST_30  NAT   NAS  CAV  CAI   180.00   0.0  0
 640  CONST_31  NAT   NAS  CAV  OAE     0.00   0.0  0
 640  CONST_32  OAF   CAW  NAT  NAS     0.00   0.0  0
 640  CONST_33  HAS   NAS  CAV  CAI     0.00   0.0  0
 640  Var_01    CAX   CAQ  CAZ  CBA  -154.42  30.0  2
 640  Var_02    CAK   CAX  CAQ  CAZ    74.46  30.0  2
 640  Var_03    CAP   CBA  CAW  NAT   -55.95  30.0  2
 640  Var_04    CAB   CBB  CAY  CAN    61.47  30.0  2
 640  Var_05    HAB1  CAB  CBB  CAY    61.58  30.0  3
 640  Var_06    HAC1  CAC  CBB  CAY    60.21  30.0  3
 640  Var_07    HAA1  CAA  CBB  CAY    58.64  30.0  3
 640  Var_08    CAV   CAI  CAH  CAU  -179.74   0.0  2
 640  Var_09    CAI   CAH  CAU  OAD   178.74  30.0  2
 640  Var_10    OAE   CAV  CAI  CAH    -1.36  30.0  2
 640  Var_11    CAW   NAT  NAS  CAV   -78.95  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
 640  plan-1  CAW  0.020
 640  plan-1  CBA  0.020
 640  plan-1  CAP  0.020
 640  plan-1  NAR  0.020
 640  plan-1  CAJ  0.020
 640  plan-1  CAM  0.020
 640  plan-1  CAZ  0.020
 640  plan-1  CAQ  0.020
 640  plan-1  HAP  0.020
 640  plan-1  HAJ  0.020
 640  plan-1  HAM  0.020
 640  plan-2  CAQ  0.020
 640  plan-2  CAX  0.020
 640  plan-2  CAK  0.020
 640  plan-2  CAN  0.020
 640  plan-2  CAY  0.020
 640  plan-2  CBB  0.020
 640  plan-2  CAO  0.020
 640  plan-2  CAL  0.020
 640  plan-2  HAK  0.020
 640  plan-2  HAL  0.020
 640  plan-2  HAN  0.020
 640  plan-2  HAO  0.020
 640  plan-3  CAI  0.020
 640  plan-3  CAV  0.020
 640  plan-3  OAE  0.020
 640  plan-3  NAS  0.020
 640  plan-3  NAT  0.020
 640  plan-3  HAS  0.020
 640  plan-4  NAS  0.020
 640  plan-4  NAT  0.020
 640  plan-4  CAW  0.020
 640  plan-4  OAF  0.020
 640  plan-4  CBA  0.020
 640  plan-4  HAT  0.020
 640  plan-5  OAD  0.020
 640  plan-5  CAU  0.020
 640  plan-5  OAG  0.020
 640  plan-5  CAH  0.020
 640  plan-6  CAU  0.020
 640  plan-6  CAH  0.020
 640  plan-6  CAI  0.020
 640  plan-6  CAV  0.020
 640  plan-6  HAH  0.020
 640  plan-6  HAI  0.020

