# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:39:35 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)N(Cc3cccc(Cl)c3F)C(=O)c2c1O
#
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
 BF3  BF3  2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione  ligand  31  22  .  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_BF3
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
 BF3  OAA   O   O     0  -0.403   0.2932   1.7808   2.2629
 BF3  OAB   O   O     0  -0.415   0.9118  -2.1771   0.0846
 BF3  OAD   O   OH1   0  -0.595   3.6066  -1.5773  -1.2766
 BF3  CAG   C   CR16  0  -0.263  -3.4665  -2.4805  -0.5692
 BF3  CAH   C   CR16  0  -0.223  -3.8900  -1.4159  -1.3497
 BF3  CAI   C   CR16  0  -0.379   4.1330   1.8064  -0.0731
 BF3  CAJ   C   CR16  0  -0.281  -2.5219  -2.2852   0.4277
 BF3  CAK   C   CR16  0  -0.318   3.0051   2.0445   0.7163
 BF3  CAL   C   CH2   0  -0.390  -0.9793  -0.8074   1.7695
 BF3  CAM   C   CR6   0   0.312   4.3273   0.6001  -0.7322
 BF3  CAN   C   CR6   0   0.277   3.3711  -0.4389  -0.6232
 BF3  CAO   C   CR6   0  -0.219  -3.3647  -0.1544  -1.1168
 BF3  CAP   C   CR6   0   0.632  -2.4312   0.0261  -0.1108
 BF3  CAQ   C   CR6   0  -0.081  -1.9903  -1.0256   0.6755
 BF3  CAR   C   CR5   0   0.594   0.8070   0.9574   1.5498
 BF3  CAS   C   CR5   0   0.619   1.1167  -1.0435   0.4553
 BF3  CAT   C   CR56  0  -0.096   2.0832   1.0336   0.8145
 BF3  CAU   C   CR56  0  -0.149   2.2670  -0.1794   0.1560
 BF3  NAV   N   NR5   0  -0.605   0.2823  -0.3053   1.2724
 BF3  HOAC  H   HOH1  0   0.485   5.9862   1.0969  -1.5261
 BF3  HOAD  H   HOH1  0   0.482   2.8963  -2.2144  -1.1174
 BF3  HAG   H   HCR6  0   0.274  -3.8719  -3.4670  -0.7462
 BF3  HAH   H   HCR6  0   0.291  -4.6206  -1.5579  -2.1341
 BF3  HAI   H   HCR6  0   0.293   4.8821   2.5824  -0.1769
 BF3  HAJ   H   HCR6  0   0.273  -2.1907  -3.1221   1.0290
 BF3  HAK   H   HCR6  0   0.276   2.8798   2.9923   1.2217
 BF3  HAL   H   HCH2  0   0.300  -1.3477  -0.0948   2.5074
 BF3  HALA  H   HCH2  0   0.298  -0.8104  -1.7475   2.2949
 BF3  OAC   O   OH1   0  -0.608   5.3949   0.3353  -1.4934
 BF3  FAE   F   F     0  -0.289  -1.9444   1.2513   0.1036
 BF3  CLA   CL  CL    0  -0.091  -3.8592   1.2013  -2.0582

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
 BF3  OAA  CAR   double    1.204  0.020  1.204
 BF3  OAB  CAS   double    1.210  0.020  1.210
 BF3  OAC  CAM   single    1.338  0.020  1.338
 BF3  OAD  CAN   single    1.334  0.020  1.334
 BF3  FAE  CAP   single    1.336  0.020  1.336
 BF3  CLA  CAO   single    1.723  0.020  1.723
 BF3  CAG  CAH   aromatic  1.386  0.020  1.386
 BF3  CAG  CAJ   aromatic  1.387  0.020  1.387
 BF3  CAH  CAO   aromatic  1.386  0.020  1.386
 BF3  CAI  CAK   aromatic  1.397  0.020  1.397
 BF3  CAI  CAM   aromatic  1.388  0.020  1.388
 BF3  CAJ  CAQ   aromatic  1.390  0.020  1.390
 BF3  CAK  CAT   aromatic  1.372  0.020  1.372
 BF3  CAL  CAQ   single    1.506  0.020  1.506
 BF3  CAL  NAV   single    1.446  0.020  1.446
 BF3  CAM  CAN   aromatic  1.416  0.020  1.416
 BF3  CAN  CAU   aromatic  1.376  0.020  1.376
 BF3  CAO  CAP   aromatic  1.384  0.020  1.384
 BF3  CAP  CAQ   aromatic  1.385  0.020  1.385
 BF3  CAR  CAT   single    1.475  0.020  1.475
 BF3  CAR  NAV   single    1.395  0.020  1.395
 BF3  CAS  CAU   single    1.470  0.020  1.470
 BF3  CAS  NAV   single    1.382  0.020  1.382
 BF3  CAT  CAU   aromatic  1.392  0.020  1.392
 BF3  OAC  HOAC  single    0.850  0.020  0.980
 BF3  OAD  HOAD  single    0.850  0.020  0.980
 BF3  CAG  HAG   single    0.930  0.020  1.080
 BF3  CAH  HAH   single    0.930  0.020  1.080
 BF3  CAI  HAI   single    0.930  0.020  1.080
 BF3  CAJ  HAJ   single    0.930  0.020  1.080
 BF3  CAK  HAK   single    0.930  0.020  1.080
 BF3  CAL  HAL   single    0.970  0.020  1.090
 BF3  CAL  HALA  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
 BF3  HOAD  OAD  CAN  110.60  3.000
 BF3  HAG   CAG  CAJ  120.10  3.000
 BF3  HAG   CAG  CAH  119.60  3.000
 BF3  CAJ   CAG  CAH  120.30  3.000
 BF3  HAH   CAH  CAO  119.83  3.000
 BF3  HAH   CAH  CAG  120.93  3.000
 BF3  CAO   CAH  CAG  119.24  3.000
 BF3  HAI   CAI  CAM  118.69  3.000
 BF3  HAI   CAI  CAK  119.35  3.000
 BF3  CAM   CAI  CAK  121.96  3.000
 BF3  HAJ   CAJ  CAQ  119.00  3.000
 BF3  HAJ   CAJ  CAG  119.92  3.000
 BF3  CAQ   CAJ  CAG  121.08  3.000
 BF3  HAK   CAK  CAT  122.32  3.000
 BF3  HAK   CAK  CAI  120.46  3.000
 BF3  CAT   CAK  CAI  117.22  3.000
 BF3  HALA  CAL  HAL  106.85  3.000
 BF3  HALA  CAL  NAV  109.27  3.000
 BF3  HAL   CAL  NAV  107.49  3.000
 BF3  HALA  CAL  CAQ  109.23  3.000
 BF3  HAL   CAL  CAQ  111.08  3.000
 BF3  NAV   CAL  CAQ  112.73  3.000
 BF3  CAN   CAM  CAI  120.42  3.000
 BF3  CAN   CAM  OAC  115.94  3.000
 BF3  CAI   CAM  OAC  123.63  3.000
 BF3  CAU   CAN  CAM  116.55  3.000
 BF3  CAU   CAN  OAD  125.46  3.000
 BF3  CAM   CAN  OAD  117.99  3.000
 BF3  CAP   CAO  CAH  119.76  3.000
 BF3  CAP   CAO  CLA  119.21  3.000
 BF3  CAH   CAO  CLA  121.03  3.000
 BF3  CAQ   CAP  CAO  121.88  3.000
 BF3  CAQ   CAP  FAE  119.29  3.000
 BF3  CAO   CAP  FAE  118.82  3.000
 BF3  CAP   CAQ  CAL  121.08  3.000
 BF3  CAP   CAQ  CAJ  117.73  3.000
 BF3  CAL   CAQ  CAJ  121.19  3.000
 BF3  NAV   CAR  CAT  105.85  3.000
 BF3  NAV   CAR  OAA  125.17  3.000
 BF3  CAT   CAR  OAA  128.98  3.000
 BF3  NAV   CAS  CAU  106.20  3.000
 BF3  NAV   CAS  OAB  125.40  3.000
 BF3  CAU   CAS  OAB  128.39  3.000
 BF3  CAU   CAT  CAR  107.76  3.000
 BF3  CAU   CAT  CAK  121.29  3.000
 BF3  CAR   CAT  CAK  130.94  3.000
 BF3  CAT   CAU  CAS  108.22  3.000
 BF3  CAT   CAU  CAN  122.55  3.000
 BF3  CAS   CAU  CAN  129.23  3.000
 BF3  CAS   NAV  CAR  111.96  3.000
 BF3  CAS   NAV  CAL  123.00  3.000
 BF3  CAR   NAV  CAL  125.03  3.000
 BF3  HOAC  OAC  CAM  110.62  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
 BF3  CONST_01  CAP  CAO  CAH  CAG    0.00   0.0  0
 BF3  CONST_02  CAP  CAQ  CAJ  CAG    0.00   0.0  0
 BF3  CONST_03  CAQ  CAJ  CAG  CAH    0.00   0.0  0
 BF3  CONST_04  CAQ  CAP  CAO  CAH    0.00   0.0  0
 BF3  CONST_05  CAU  CAT  CAK  CAI    0.00   0.0  0
 BF3  CONST_06  CAU  CAN  CAM  CAI    0.00   0.0  0
 BF3  CONST_07  CAO  CAH  CAG  CAJ    0.00   0.0  0
 BF3  CONST_08  CAO  CAP  CAQ  CAJ    0.00   0.0  0
 BF3  CONST_09  CAN  CAM  CAI  CAK    0.00   0.0  0
 BF3  CONST_10  CAN  CAU  CAT  CAK    0.00   0.0  0
 BF3  CONST_11  CAT  CAK  CAI  CAM    0.00   0.0  0
 BF3  CONST_12  CAT  CAU  CAN  CAM    0.00   0.0  0
 BF3  CONST_13  CAT  CAR  NAV  CAS    0.00   0.0  0
 BF3  CONST_14  CAK  CAI  CAM  OAC  180.00   0.0  0
 BF3  CONST_15  CAU  CAN  CAM  OAC  180.00   0.0  0
 BF3  CONST_16  CAI  CAM  CAN  OAD  180.00   0.0  0
 BF3  CONST_17  CAS  CAU  CAN  OAD    0.00   0.0  0
 BF3  CONST_18  CAT  CAU  CAN  OAD  180.00   0.0  0
 BF3  CONST_19  CAH  CAO  CAP  FAE  180.00   0.0  0
 BF3  CONST_20  CAJ  CAQ  CAP  FAE  180.00   0.0  0
 BF3  CONST_21  CAG  CAH  CAO  CLA  180.00   0.0  0
 BF3  CONST_22  CAQ  CAP  CAO  CLA  180.00   0.0  0
 BF3  CONST_23  CAL  CAQ  CAJ  CAG  180.00   0.0  0
 BF3  CONST_24  CAO  CAP  CAQ  CAL  180.00   0.0  0
 BF3  CONST_25  CAS  NAV  CAR  OAA  180.00   0.0  0
 BF3  CONST_26  CAT  CAR  NAV  CAL  180.00   0.0  0
 BF3  CONST_27  HAJ  CAJ  CAG  CAH  180.00   0.0  0
 BF3  CONST_28  HAH  CAH  CAG  CAJ  180.00   0.0  0
 BF3  CONST_29  HAK  CAK  CAI  CAM  180.00   0.0  0
 BF3  CONST_30  HAI  CAI  CAM  CAN  180.00   0.0  0
 BF3  CONST_31  HAG  CAG  CAH  CAO  180.00   0.0  0
 BF3  CONST_32  CAL  NAV  CAR  OAA    0.00   0.0  0
 BF3  Var_01    NAV  CAL  CAQ  CAJ  119.39  30.0  1
 BF3  Var_02    CAR  NAV  CAL  CAQ  113.93  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
 BF3  plan-1  CAG  0.020
 BF3  plan-1  CAH  0.020
 BF3  plan-1  CAJ  0.020
 BF3  plan-1  CAL  0.020
 BF3  plan-1  CAO  0.020
 BF3  plan-1  CAP  0.020
 BF3  plan-1  CAQ  0.020
 BF3  plan-1  HAG  0.020
 BF3  plan-1  HAH  0.020
 BF3  plan-1  HAJ  0.020
 BF3  plan-1  FAE  0.020
 BF3  plan-1  CLA  0.020
 BF3  plan-2  OAA  0.020
 BF3  plan-2  OAB  0.020
 BF3  plan-2  OAD  0.020
 BF3  plan-2  CAI  0.020
 BF3  plan-2  CAK  0.020
 BF3  plan-2  CAL  0.020
 BF3  plan-2  CAM  0.020
 BF3  plan-2  CAN  0.020
 BF3  plan-2  CAR  0.020
 BF3  plan-2  CAS  0.020
 BF3  plan-2  CAT  0.020
 BF3  plan-2  CAU  0.020
 BF3  plan-2  NAV  0.020
 BF3  plan-2  HAI  0.020
 BF3  plan-2  HAK  0.020
 BF3  plan-2  OAC  0.020

