# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 16:57:07 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2
#
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
 P47  P47  '(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid'  ligand  35  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P47
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
 P47  OAA   O   OH1   0  -0.605   4.1060   3.4773  -0.3816
 P47  CAP   C   C     0   0.509   3.8525   2.1925  -0.1302
 P47  OAB   O   O     0  -0.440   4.7209   1.3552  -0.0694
 P47  CAD   C   C1    0  -0.428   2.4107   1.9821   0.0800
 P47  CAQ   C   C     0   0.148   1.8123   0.7928   0.2236
 P47  CAT   C   CR6   0   0.064   2.4822  -0.5180   0.0646
 P47  CAK   C   CR16  0  -0.297   2.5323  -1.4107   1.1327
 P47  CAG   C   CR16  0  -0.242   3.1126  -2.6624   0.9761
 P47  CAE   C   CR16  0  -0.263   3.6231  -3.0444  -0.2568
 P47  CAF   C   CR16  0  -0.248   3.5544  -2.1667  -1.3322
 P47  CAJ   C   CR16  0  -0.267   2.9918  -0.9099  -1.1714
 P47  CAN   C   CH2   0  -0.498   0.3394   0.7241   0.5119
 P47  CAO   C   CH2   0  -0.514  -0.4495   0.1459  -0.6729
 P47  CAS   C   CR6   0   0.145  -1.9120   0.0317  -0.3518
 P47  CAL   C   CR16  0  -0.317  -2.8062   1.0314  -0.7231
 P47  CAM   C   CR16  0  -0.310  -2.4018  -1.0601   0.3612
 P47  CAI   C   CR16  0  -0.196  -3.7443  -1.1594   0.6945
 P47  CAR   C   CR6   0  -0.057  -4.6103  -0.1477   0.3089
 P47  CLAC  CL  CL    0  -0.135  -6.2927  -0.2609   0.7190
 P47  CAH   C   CR16  0  -0.195  -4.1536   0.9510  -0.4006
 P47  HOAA  H   HOH1  0   0.480   5.0591   3.6074  -0.4938
 P47  HAD   H   H     0   0.270   1.8056   2.8778   0.1602
 P47  HAK   H   HCR6  0   0.257   2.1313  -1.1231   2.0972
 P47  HAG   H   HCR6  0   0.258   3.1605  -3.3403   1.8183
 P47  HAE   H   HCR6  0   0.257   4.0674  -4.0235  -0.3822
 P47  HAF   H   HCR6  0   0.258   3.9402  -2.4624  -2.2992
 P47  HAJ   H   HCR6  0   0.252   2.9381  -0.2307  -2.0129
 P47  HAN   H   HCH2  0   0.261   0.1796   0.0875   1.3878
 P47  HANA  H   HCH2  0   0.263  -0.0454   1.7151   0.7604
 P47  HAO   H   HCH2  0   0.259  -0.3107   0.7923  -1.5421
 P47  HAOA  H   HCH2  0   0.260  -0.0484  -0.8350  -0.9367
 P47  HAL   H   HCR6  0   0.259  -2.4501   1.8917  -1.2773
 P47  HAM   H   HCR6  0   0.257  -1.7285  -1.8545   0.6618
 P47  HAI   H   HCR6  0   0.278  -4.1088  -2.0169   1.2436
 P47  HAH   H   HCR6  0   0.278  -4.8351   1.7348  -0.7025

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
 P47  OAA  CAP   single    1.334  0.020  1.334
 P47  CAP  OAB   double    1.208  0.020  1.208
 P47  CAP  CAD   single    1.472  0.020  1.472
 P47  CAD  CAQ   double    1.339  0.020  1.339
 P47  CAQ  CAT   single    1.481  0.020  1.481
 P47  CAQ  CAN   single    1.502  0.020  1.502
 P47  CAT  CAK   aromatic  1.393  0.020  1.393
 P47  CAT  CAJ   aromatic  1.393  0.020  1.393
 P47  CAK  CAG   aromatic  1.389  0.020  1.389
 P47  CAG  CAE   aromatic  1.388  0.020  1.388
 P47  CAE  CAF   aromatic  1.390  0.020  1.390
 P47  CAF  CAJ   aromatic  1.386  0.020  1.386
 P47  CAN  CAO   single    1.536  0.020  1.536
 P47  CAO  CAS   single    1.502  0.020  1.502
 P47  CAS  CAL   aromatic  1.392  0.020  1.392
 P47  CAS  CAM   aromatic  1.393  0.020  1.393
 P47  CAL  CAH   aromatic  1.388  0.020  1.388
 P47  CAM  CAI   aromatic  1.387  0.020  1.387
 P47  CAI  CAR   aromatic  1.386  0.020  1.386
 P47  CAR  CLAC  single    1.735  0.020  1.735
 P47  CAR  CAH   aromatic  1.385  0.020  1.385
 P47  OAA  HOAA  single    0.850  0.020  0.980
 P47  CAD  HAD   single    0.930  0.020  1.080
 P47  CAK  HAK   single    0.930  0.020  1.080
 P47  CAG  HAG   single    0.930  0.020  1.080
 P47  CAE  HAE   single    0.930  0.020  1.080
 P47  CAF  HAF   single    0.930  0.020  1.080
 P47  CAJ  HAJ   single    0.930  0.020  1.080
 P47  CAN  HAN   single    0.970  0.020  1.090
 P47  CAN  HANA  single    0.970  0.020  1.090
 P47  CAO  HAO   single    0.970  0.020  1.090
 P47  CAO  HAOA  single    0.970  0.020  1.090
 P47  CAL  HAL   single    0.930  0.020  1.080
 P47  CAM  HAM   single    0.930  0.020  1.080
 P47  CAI  HAI   single    0.930  0.020  1.080
 P47  CAH  HAH   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
 P47  HOAA  OAA  CAP   109.78  3.000
 P47  CAD   CAP  OAB   126.72  3.000
 P47  CAD   CAP  OAA   110.53  3.000
 P47  OAB   CAP  OAA   122.73  3.000
 P47  HAD   CAD  CAQ   118.46  3.000
 P47  HAD   CAD  CAP   116.05  3.000
 P47  CAQ   CAD  CAP   125.44  3.000
 P47  CAN   CAQ  CAT   115.07  3.000
 P47  CAN   CAQ  CAD   119.95  3.000
 P47  CAT   CAQ  CAD   124.93  3.000
 P47  CAJ   CAT  CAK   119.13  3.000
 P47  CAJ   CAT  CAQ   120.65  3.000
 P47  CAK   CAT  CAQ   120.09  3.000
 P47  HAK   CAK  CAG   119.63  3.000
 P47  HAK   CAK  CAT   119.95  3.000
 P47  CAG   CAK  CAT   120.42  3.000
 P47  HAG   CAG  CAE   120.17  3.000
 P47  HAG   CAG  CAK   119.70  3.000
 P47  CAE   CAG  CAK   120.13  3.000
 P47  HAE   CAE  CAF   120.13  3.000
 P47  HAE   CAE  CAG   120.18  3.000
 P47  CAF   CAE  CAG   119.69  3.000
 P47  HAF   CAF  CAJ   119.74  3.000
 P47  HAF   CAF  CAE   120.07  3.000
 P47  CAJ   CAF  CAE   120.19  3.000
 P47  HAJ   CAJ  CAF   119.91  3.000
 P47  HAJ   CAJ  CAT   119.66  3.000
 P47  CAF   CAJ  CAT   120.43  3.000
 P47  HANA  CAN  HAN   107.12  3.000
 P47  HANA  CAN  CAO   109.64  3.000
 P47  HAN   CAN  CAO   108.86  3.000
 P47  HANA  CAN  CAQ   110.35  3.000
 P47  HAN   CAN  CAQ   108.86  3.000
 P47  CAO   CAN  CAQ   111.88  3.000
 P47  HAOA  CAO  HAO   107.02  3.000
 P47  HAOA  CAO  CAS   109.94  3.000
 P47  HAO   CAO  CAS   109.82  3.000
 P47  HAOA  CAO  CAN   109.61  3.000
 P47  HAO   CAO  CAN   109.02  3.000
 P47  CAS   CAO  CAN   111.33  3.000
 P47  CAM   CAS  CAL   118.28  3.000
 P47  CAM   CAS  CAO   120.76  3.000
 P47  CAL   CAS  CAO   120.93  3.000
 P47  HAL   CAL  CAH   118.95  3.000
 P47  HAL   CAL  CAS   119.71  3.000
 P47  CAH   CAL  CAS   121.34  3.000
 P47  HAM   CAM  CAI   118.83  3.000
 P47  HAM   CAM  CAS   119.87  3.000
 P47  CAI   CAM  CAS   121.30  3.000
 P47  HAI   CAI  CAR   120.61  3.000
 P47  HAI   CAI  CAM   120.33  3.000
 P47  CAR   CAI  CAM   119.05  3.000
 P47  CAH   CAR  CLAC  119.50  3.000
 P47  CAH   CAR  CAI   121.01  3.000
 P47  CLAC  CAR  CAI   119.49  3.000
 P47  HAH   CAH  CAR   120.65  3.000
 P47  HAH   CAH  CAL   120.33  3.000
 P47  CAR   CAH  CAL   119.02  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
 P47  CONST_01  CAE   CAG  CAK  CAT    0.00   0.0  0
 P47  CONST_02  CAE   CAF  CAJ  CAT    0.00   0.0  0
 P47  CONST_03  CAF   CAJ  CAT  CAK    0.00   0.0  0
 P47  CONST_04  CAF   CAE  CAG  CAK    0.00   0.0  0
 P47  CONST_05  CAJ   CAT  CAK  CAG    0.00   0.0  0
 P47  CONST_06  CAJ   CAF  CAE  CAG    0.00   0.0  0
 P47  CONST_07  CAR   CAH  CAL  CAS    0.00   0.0  0
 P47  CONST_08  CAR   CAI  CAM  CAS    0.00   0.0  0
 P47  CONST_09  CAI   CAM  CAS  CAL    0.00   0.0  0
 P47  CONST_10  CAI   CAR  CAH  CAL    0.00   0.0  0
 P47  CONST_11  CAH   CAL  CAS  CAM    0.00   0.0  0
 P47  CONST_12  CAH   CAR  CAI  CAM    0.00   0.0  0
 P47  CONST_13  CAG   CAK  CAT  CAQ  180.00   0.0  0
 P47  CONST_14  CAF   CAJ  CAT  CAQ  180.00   0.0  0
 P47  CONST_15  CAH   CAL  CAS  CAO  180.00   0.0  0
 P47  CONST_16  CAI   CAM  CAS  CAO  180.00   0.0  0
 P47  CONST_17  CLAC  CAR  CAH  CAL  180.00   0.0  0
 P47  CONST_18  CLAC  CAR  CAI  CAM  180.00   0.0  0
 P47  CONST_19  HAG   CAG  CAK  CAT  180.00   0.0  0
 P47  CONST_20  HAF   CAF  CAJ  CAT  180.00   0.0  0
 P47  CONST_21  HAJ   CAJ  CAT  CAK  180.00   0.0  0
 P47  CONST_22  HAE   CAE  CAG  CAK  180.00   0.0  0
 P47  CONST_23  HAK   CAK  CAG  CAE  180.00   0.0  0
 P47  CONST_24  HAH   CAH  CAL  CAS  180.00   0.0  0
 P47  CONST_25  HAI   CAI  CAM  CAS  180.00   0.0  0
 P47  CONST_26  HAM   CAM  CAS  CAL  180.00   0.0  0
 P47  CONST_27  HAL   CAL  CAS  CAM  180.00   0.0  0
 P47  CONST_28  HOAA  OAA  CAP  OAB    0.00   0.0  0
 P47  Var_01    CAK   CAT  CAQ  CAD  119.40  30.0  2
 P47  Var_02    CAL   CAS  CAO  CAN   95.63  30.0  2
 P47  Var_03    CAT   CAQ  CAD  CAP   -6.24   0.0  2
 P47  Var_04    CAS   CAO  CAN  CAQ  177.73  30.0  3
 P47  Var_05    CAO   CAN  CAQ  CAT  -66.03  30.0  3
 P47  Var_06    CAQ   CAD  CAP  OAA  173.14  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
 P47  plan-1  CAQ   0.020
 P47  plan-1  CAT   0.020
 P47  plan-1  CAK   0.020
 P47  plan-1  CAG   0.020
 P47  plan-1  CAE   0.020
 P47  plan-1  CAF   0.020
 P47  plan-1  CAJ   0.020
 P47  plan-1  HAK   0.020
 P47  plan-1  HAG   0.020
 P47  plan-1  HAE   0.020
 P47  plan-1  HAF   0.020
 P47  plan-1  HAJ   0.020
 P47  plan-2  CAO   0.020
 P47  plan-2  CAS   0.020
 P47  plan-2  CAL   0.020
 P47  plan-2  CAM   0.020
 P47  plan-2  CAI   0.020
 P47  plan-2  CAR   0.020
 P47  plan-2  CLAC  0.020
 P47  plan-2  CAH   0.020
 P47  plan-2  HAL   0.020
 P47  plan-2  HAM   0.020
 P47  plan-2  HAI   0.020
 P47  plan-2  HAH   0.020
 P47  plan-3  OAA   0.020
 P47  plan-3  CAP   0.020
 P47  plan-3  OAB   0.020
 P47  plan-3  CAD   0.020
 P47  plan-3  HOAA  0.020
 P47  plan-4  CAP   0.020
 P47  plan-4  CAD   0.020
 P47  plan-4  CAQ   0.020
 P47  plan-4  CAT   0.020
 P47  plan-4  CAN   0.020
 P47  plan-4  HAD   0.020

