# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:08:43 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2ccc(F)cc2
#
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
 1FQ  1FQ  '(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid'  ligand  36  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1FQ
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
 1FQ  OAA   O  O     0  -0.507   4.1933  -1.6755   0.4475
 1FQ  OAB   O  OH1   0  -0.577   8.4782   0.7078  -0.0339
 1FQ  OAC   O  O     0  -0.407  -3.7201  -2.5439  -0.0939
 1FQ  OAD   O  O     0  -0.412   7.0164   2.3349  -0.5095
 1FQ  OAE   O  OH1   0  -0.590   6.6444  -1.0226   0.3882
 1FQ  CAG   C  C1    0  -0.369   2.4924  -0.1100  -0.0594
 1FQ  CAH   C  C1    0  -0.244   1.4725  -0.9712   0.1220
 1FQ  CAI   C  C1    0  -0.490   4.9001   0.4863  -0.1123
 1FQ  CAJ   C  CR16  0  -0.399  -5.7552   1.5973   0.8278
 1FQ  CAK   C  CR16  0  -0.401  -6.9539   0.0973  -0.6484
 1FQ  CAL   C  CR16  0  -0.272  -4.6470   0.7670   0.7566
 1FQ  CAM   C  CR16  0  -0.255  -5.8470  -0.7320  -0.6908
 1FQ  CAN   C  CR15  0  -0.011  -1.7729   0.4917  -0.4005
 1FQ  CAO   C  CR15  0  -0.366  -0.9877  -1.5389   0.1581
 1FQ  NAP   N  NR15  0  -0.651  -0.4379   0.5417  -0.3660
 1FQ  CAQ   C  C     0   0.430   3.8791  -0.5197   0.1161
 1FQ  CAR   C  C     0   0.519   7.2693   1.1998  -0.2011
 1FQ  CAS   C  C     0   0.263   6.2064   0.1653   0.0380
 1FQ  CAT   C  C     0   0.331  -3.5259  -1.3413  -0.0534
 1FQ  CAU   C  CR6   0   0.535  -6.8861   1.2487   0.1158
 1FQ  CAV   C  CR5   0   0.384   0.0803  -0.6852  -0.0189
 1FQ  CAW   C  CR6   0  -0.041  -4.6778  -0.3997  -0.0052
 1FQ  CAX   C  CR5   0  -0.128  -2.1707  -0.8000  -0.0718
 1FQ  HOAB  H  HOH1  0   0.495   9.1451   1.3931  -0.1956
 1FQ  HAG   H  H     0   0.267   2.3229   0.9224  -0.3419
 1FQ  HAH   H  H     0   0.285   1.6957  -1.9945   0.4042
 1FQ  HAI   H  H     0   0.285   4.6202   1.4868  -0.4045
 1FQ  HAJ   H  HCR6  0   0.288  -5.7390   2.4954   1.4305
 1FQ  HAK   H  HCR6  0   0.287  -7.8546  -0.1459  -1.1967
 1FQ  HAL   H  HCR6  0   0.285  -3.7668   1.0254   1.3302
 1FQ  HAM   H  HCR6  0   0.274  -5.8887  -1.6393  -1.2788
 1FQ  HAN   H  HCR5  0   0.310  -2.3537   1.3550  -0.6819
 1FQ  HAO   H  HCR5  0   0.272  -0.9168  -2.5785   0.4376
 1FQ  HNAP  H  HNR5  0   0.430   0.0980   1.3680  -0.5824
 1FQ  H12   H  HOH1  0   0.487   5.8321  -1.5892   0.5075
 1FQ  FAF   F  F     0  -0.307  -7.9567   2.0506   0.1698

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
 1FQ  OAB  CAR   single    1.316  0.020  1.316
 1FQ  OAB  HOAB  single    0.850  0.020  0.980
 1FQ  OAD  CAR   double    1.203  0.020  1.203
 1FQ  FAF  CAU   single    1.339  0.020  1.339
 1FQ  CAG  CAH   double    1.347  0.020  1.347
 1FQ  CAG  HAG   single    0.930  0.020  1.080
 1FQ  CAH  CAV   single    1.428  0.020  1.428
 1FQ  CAH  HAH   single    0.930  0.020  1.080
 1FQ  CAI  CAQ   single    1.451  0.020  1.451
 1FQ  CAI  HAI   single    0.930  0.020  1.080
 1FQ  CAJ  CAU   aromatic  1.381  0.020  1.381
 1FQ  CAJ  CAL   aromatic  1.387  0.020  1.387
 1FQ  CAJ  HAJ   single    0.930  0.020  1.080
 1FQ  CAK  CAM   aromatic  1.384  0.020  1.384
 1FQ  CAK  HAK   single    0.930  0.020  1.080
 1FQ  CAL  CAW   aromatic  1.394  0.020  1.394
 1FQ  CAL  HAL   single    0.930  0.020  1.080
 1FQ  CAM  HAM   single    0.930  0.020  1.080
 1FQ  CAN  HAN   single    0.930  0.020  1.080
 1FQ  CAO  CAV   aromatic  1.379  0.020  1.379
 1FQ  CAO  CAX   aromatic  1.414  0.020  1.414
 1FQ  CAO  HAO   single    0.930  0.020  1.080
 1FQ  NAP  CAN   aromatic  1.336  0.020  1.336
 1FQ  NAP  HNAP  single    0.860  0.020  1.020
 1FQ  CAQ  OAA   double    1.243  0.020  1.243
 1FQ  CAQ  CAG   single    1.457  0.020  1.457
 1FQ  CAR  CAS   single    1.502  0.020  1.502
 1FQ  CAS  OAE   single    1.314  0.020  1.314
 1FQ  CAS  CAI   double    1.354  0.020  1.354
 1FQ  CAT  OAC   double    1.219  0.020  1.219
 1FQ  CAU  CAK   aromatic  1.384  0.020  1.384
 1FQ  CAV  NAP   aromatic  1.376  0.020  1.376
 1FQ  CAW  CAM   aromatic  1.396  0.020  1.396
 1FQ  CAW  CAT   single    1.489  0.020  1.489
 1FQ  CAX  CAN   aromatic  1.391  0.020  1.391
 1FQ  CAX  CAT   single    1.459  0.020  1.459
 1FQ  OAE  H12   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
 1FQ  HOAB  OAB  CAR  110.27  3.000
 1FQ  H12   OAE  CAS  105.90  3.000
 1FQ  HAG   CAG  CAQ  116.64  3.000
 1FQ  CAQ   CAG  CAH  121.65  3.000
 1FQ  HAG   CAG  CAH  121.72  3.000
 1FQ  HAH   CAH  CAV  114.53  3.000
 1FQ  HAH   CAH  CAG  118.84  3.000
 1FQ  CAV   CAH  CAG  126.63  3.000
 1FQ  HAI   CAI  CAS  120.02  3.000
 1FQ  CAS   CAI  CAQ  119.80  3.000
 1FQ  HAI   CAI  CAQ  120.18  3.000
 1FQ  HAJ   CAJ  CAU  120.60  3.000
 1FQ  HAJ   CAJ  CAL  120.92  3.000
 1FQ  CAU   CAJ  CAL  118.48  3.000
 1FQ  HAK   CAK  CAU  120.51  3.000
 1FQ  CAU   CAK  CAM  118.45  3.000
 1FQ  HAK   CAK  CAM  121.04  3.000
 1FQ  HAL   CAL  CAW  120.51  3.000
 1FQ  HAL   CAL  CAJ  118.68  3.000
 1FQ  CAW   CAL  CAJ  120.78  3.000
 1FQ  HAM   CAM  CAW  119.93  3.000
 1FQ  CAW   CAM  CAK  120.83  3.000
 1FQ  HAM   CAM  CAK  119.23  3.000
 1FQ  HAN   CAN  CAX  130.64  3.000
 1FQ  CAX   CAN  NAP  108.32  3.000
 1FQ  HAN   CAN  NAP  121.00  3.000
 1FQ  HAO   CAO  CAX  126.93  3.000
 1FQ  HAO   CAO  CAV  125.38  3.000
 1FQ  CAX   CAO  CAV  107.68  3.000
 1FQ  HNAP  NAP  CAV  125.76  3.000
 1FQ  CAV   NAP  CAN  110.45  3.000
 1FQ  HNAP  NAP  CAN  123.79  3.000
 1FQ  CAI   CAQ  CAG  117.11  3.000
 1FQ  CAG   CAQ  OAA  122.31  3.000
 1FQ  CAI   CAQ  OAA  120.58  3.000
 1FQ  CAS   CAR  OAD  122.80  3.000
 1FQ  CAS   CAR  OAB  111.86  3.000
 1FQ  OAD   CAR  OAB  125.34  3.000
 1FQ  CAR   CAS  CAI  120.12  3.000
 1FQ  CAI   CAS  OAE  124.46  3.000
 1FQ  CAR   CAS  OAE  115.42  3.000
 1FQ  CAX   CAT  CAW  118.97  3.000
 1FQ  CAX   CAT  OAC  120.90  3.000
 1FQ  CAW   CAT  OAC  120.12  3.000
 1FQ  CAK   CAU  CAJ  122.34  3.000
 1FQ  CAK   CAU  FAF  118.79  3.000
 1FQ  CAJ   CAU  FAF  118.87  3.000
 1FQ  NAP   CAV  CAO  107.02  3.000
 1FQ  NAP   CAV  CAH  124.78  3.000
 1FQ  CAO   CAV  CAH  128.20  3.000
 1FQ  CAT   CAW  CAM  118.80  3.000
 1FQ  CAT   CAW  CAL  122.01  3.000
 1FQ  CAM   CAW  CAL  119.10  3.000
 1FQ  CAT   CAX  CAO  125.53  3.000
 1FQ  CAT   CAX  CAN  127.80  3.000
 1FQ  CAO   CAX  CAN  106.53  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
 1FQ  CONST_01  CAM   CAK  CAU  CAJ    0.00   0.0  0
 1FQ  CONST_02  CAM   CAW  CAL  CAJ    0.00   0.0  0
 1FQ  CONST_03  CAL   CAW  CAM  CAK    0.00   0.0  0
 1FQ  CONST_04  CAL   CAJ  CAU  CAK    0.00   0.0  0
 1FQ  CONST_05  CAO   CAV  NAP  CAN    0.00   0.0  0
 1FQ  CONST_06  CAV   CAO  CAX  CAN    0.00   0.0  0
 1FQ  CONST_07  NAP   CAN  CAX  CAO    0.00   0.0  0
 1FQ  CONST_08  CAX   CAO  CAV  NAP    0.00   0.0  0
 1FQ  CONST_09  CAW   CAL  CAJ  CAU    0.00   0.0  0
 1FQ  CONST_10  CAW   CAM  CAK  CAU    0.00   0.0  0
 1FQ  CONST_11  CAX   CAN  NAP  CAV    0.00   0.0  0
 1FQ  CONST_12  CAL   CAJ  CAU  FAF  180.00   0.0  0
 1FQ  CONST_13  CAM   CAK  CAU  FAF  180.00   0.0  0
 1FQ  CONST_14  CAX   CAO  CAV  CAH  180.00   0.0  0
 1FQ  CONST_15  CAN   NAP  CAV  CAH  180.00   0.0  0
 1FQ  CONST_16  CAT   CAW  CAL  CAJ  180.00   0.0  0
 1FQ  CONST_17  CAT   CAW  CAM  CAK  180.00   0.0  0
 1FQ  CONST_18  CAT   CAX  CAN  NAP  180.00   0.0  0
 1FQ  CONST_19  CAV   CAO  CAX  CAT  180.00   0.0  0
 1FQ  CONST_20  HAK   CAK  CAU  CAJ  180.00   0.0  0
 1FQ  CONST_21  HAJ   CAJ  CAU  CAK  180.00   0.0  0
 1FQ  CONST_22  HAM   CAM  CAW  CAL  180.00   0.0  0
 1FQ  CONST_23  HAL   CAL  CAW  CAM  180.00   0.0  0
 1FQ  CONST_24  HAO   CAO  CAX  CAN  180.00   0.0  0
 1FQ  CONST_25  HNAP  NAP  CAV  CAO  180.00   0.0  0
 1FQ  CONST_26  HAN   CAN  CAX  CAO  180.00   0.0  0
 1FQ  CONST_27  HOAB  OAB  CAR  OAD    0.00   0.0  0
 1FQ  Var_01    CAX   CAT  CAW  CAL  -38.46  30.0  2
 1FQ  Var_02    CAW   CAT  CAX  CAN  -18.54  30.0  2
 1FQ  Var_03    CAO   CAV  CAH  CAG  179.99  30.0  2
 1FQ  Var_04    CAV   CAH  CAG  CAQ  179.91   0.0  2
 1FQ  Var_05    CAQ   CAI  CAS  OAE   -0.13   0.0  2
 1FQ  Var_06    CAS   CAI  CAQ  OAA   -0.09  30.0  1
 1FQ  Var_07    CAH   CAG  CAQ  OAA   -0.40  30.0  2
 1FQ  Var_08    OAE   CAS  CAR  OAB    1.12  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
 1FQ  plan-1  CAH   0.020
 1FQ  plan-1  CAN   0.020
 1FQ  plan-1  CAO   0.020
 1FQ  plan-1  NAP   0.020
 1FQ  plan-1  CAT   0.020
 1FQ  plan-1  CAV   0.020
 1FQ  plan-1  CAX   0.020
 1FQ  plan-1  HAN   0.020
 1FQ  plan-1  HAO   0.020
 1FQ  plan-1  HNAP  0.020
 1FQ  plan-2  CAJ   0.020
 1FQ  plan-2  CAK   0.020
 1FQ  plan-2  CAL   0.020
 1FQ  plan-2  CAM   0.020
 1FQ  plan-2  CAT   0.020
 1FQ  plan-2  CAU   0.020
 1FQ  plan-2  CAW   0.020
 1FQ  plan-2  HAJ   0.020
 1FQ  plan-2  HAK   0.020
 1FQ  plan-2  HAL   0.020
 1FQ  plan-2  HAM   0.020
 1FQ  plan-2  FAF   0.020
 1FQ  plan-3  OAA   0.020
 1FQ  plan-3  CAG   0.020
 1FQ  plan-3  CAI   0.020
 1FQ  plan-3  CAQ   0.020
 1FQ  plan-4  OAC   0.020
 1FQ  plan-4  CAT   0.020
 1FQ  plan-4  CAW   0.020
 1FQ  plan-4  CAX   0.020
 1FQ  plan-5  OAB   0.020
 1FQ  plan-5  OAD   0.020
 1FQ  plan-5  CAR   0.020
 1FQ  plan-5  CAS   0.020
 1FQ  plan-5  HOAB  0.020
 1FQ  plan-6  CAG   0.020
 1FQ  plan-6  CAH   0.020
 1FQ  plan-6  CAQ   0.020
 1FQ  plan-6  CAV   0.020
 1FQ  plan-6  HAG   0.020
 1FQ  plan-6  HAH   0.020
 1FQ  plan-7  OAE   0.020
 1FQ  plan-7  CAI   0.020
 1FQ  plan-7  CAQ   0.020
 1FQ  plan-7  CAR   0.020
 1FQ  plan-7  CAS   0.020
 1FQ  plan-7  HAI   0.020

