# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:09:01 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
#
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
 H2W  H2W  3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one  ligand  28  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H2W
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
 H2W  CAF  C   CR16  0  -0.464  -0.9240  -0.7530  -0.1456
 H2W  CAE  C   CR66  0   0.038  -2.3354  -0.5316  -0.1044
 H2W  CAO  C   CR6   0   0.518  -3.2689  -1.5512  -0.3285
 H2W  FAP  F   F     0  -0.304  -2.8028  -2.7826  -0.5845
 H2W  CAQ  C   CR16  0  -0.404  -4.6218  -1.3399  -0.2981
 H2W  CAR  C   CR16  0  -0.247  -5.1028  -0.0541  -0.0330
 H2W  CAS  C   CR16  0  -0.295  -4.2243   0.9825   0.1930
 H2W  CAD  C   CR66  0  -0.126  -2.8464   0.7520   0.1571
 H2W  CAB  C   CR6   0   0.524  -1.9234   1.8614   0.4029
 H2W  OAC  O   O     0  -0.468  -2.2738   3.0050   0.6543
 H2W  NAA  N   NR16  0  -0.742  -0.5960   1.5291   0.3459
 H2W  CAG  C   CR6   0   0.398  -0.0848   0.2828   0.0817
 H2W  CAH  C   CR6   0   0.070   1.3798   0.1610   0.0376
 H2W  CAI  C   CR16  0  -0.307   2.1734   1.1898  -0.4701
 H2W  CAJ  C   CR16  0  -0.194   3.5520   1.0652  -0.5220
 H2W  CAK  C   CR6   0  -0.047   4.1442  -0.0994  -0.0597
 H2W  CL   CL  CL    0  -0.117   5.8652  -0.2606  -0.1175
 H2W  CAM  C   CR16  0  -0.193   3.3777  -1.1359   0.4519
 H2W  CAN  C   CR16  0  -0.304   2.0012  -0.9988   0.4996
 H2W  HAF  H   HCR6  0   0.279  -0.5234  -1.7251  -0.3892
 H2W  HAQ  H   HCR6  0   0.290  -5.3029  -2.1612  -0.4785
 H2W  HAR  H   HCR6  0   0.275  -6.1698   0.1181  -0.0076
 H2W  HAS  H   HCR6  0   0.269  -4.5943   1.9771   0.3995
 H2W  HAA  H   HNR6  0   0.422   0.0486   2.2771   0.5664
 H2W  HAI  H   HCR6  0   0.276   1.7262   2.0963  -0.8578
 H2W  HAN  H   HCR6  0   0.275   1.4108  -1.8008   0.9224
 H2W  HAJ  H   HCR6  0   0.288   4.1527   1.8673  -0.9278
 H2W  HAM  H   HCR6  0   0.288   3.8457  -2.0374   0.8224

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
 H2W  CAF  CAE  single    1.429  0.020  1.429
 H2W  CAF  CAG  double    1.352  0.020  1.352
 H2W  CAE  CAO  aromatic  1.400  0.020  1.400
 H2W  CAE  CAD  aromatic  1.406  0.020  1.406
 H2W  CAO  FAP  single    1.341  0.020  1.341
 H2W  CAO  CAQ  aromatic  1.370  0.020  1.370
 H2W  CAQ  CAR  aromatic  1.398  0.020  1.398
 H2W  CAR  CAS  aromatic  1.377  0.020  1.377
 H2W  CAS  CAD  aromatic  1.397  0.020  1.397
 H2W  CAD  CAB  single    1.464  0.020  1.464
 H2W  CAB  OAC  double    1.222  0.020  1.222
 H2W  CAB  NAA  single    1.370  0.020  1.370
 H2W  NAA  CAG  single    1.373  0.020  1.373
 H2W  CAG  CAH  single    1.470  0.020  1.470
 H2W  CAH  CAI  aromatic  1.395  0.020  1.395
 H2W  CAH  CAN  aromatic  1.395  0.020  1.395
 H2W  CAI  CAJ  aromatic  1.385  0.020  1.385
 H2W  CAJ  CAK  aromatic  1.386  0.020  1.386
 H2W  CAK  CL   single    1.730  0.020  1.730
 H2W  CAK  CAM  aromatic  1.387  0.020  1.387
 H2W  CAM  CAN  aromatic  1.384  0.020  1.384
 H2W  CAF  HAF  single    0.930  0.020  1.080
 H2W  CAQ  HAQ  single    0.930  0.020  1.080
 H2W  CAR  HAR  single    0.930  0.020  1.080
 H2W  CAS  HAS  single    0.930  0.020  1.080
 H2W  NAA  HAA  single    0.860  0.020  1.020
 H2W  CAI  HAI  single    0.930  0.020  1.080
 H2W  CAN  HAN  single    0.930  0.020  1.080
 H2W  CAJ  HAJ  single    0.930  0.020  1.080
 H2W  CAM  HAM  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
 H2W  HAF  CAF  CAG  119.84  3.000
 H2W  HAF  CAF  CAE  120.83  3.000
 H2W  CAG  CAF  CAE  119.29  3.000
 H2W  CAD  CAE  CAO  116.88  3.000
 H2W  CAD  CAE  CAF  120.37  3.000
 H2W  CAO  CAE  CAF  122.74  3.000
 H2W  CAQ  CAO  FAP  119.29  3.000
 H2W  CAQ  CAO  CAE  122.85  3.000
 H2W  FAP  CAO  CAE  117.86  3.000
 H2W  HAQ  CAQ  CAR  120.86  3.000
 H2W  HAQ  CAQ  CAO  120.06  3.000
 H2W  CAR  CAQ  CAO  119.08  3.000
 H2W  HAR  CAR  CAS  120.39  3.000
 H2W  HAR  CAR  CAQ  119.37  3.000
 H2W  CAS  CAR  CAQ  120.25  3.000
 H2W  HAS  CAS  CAD  119.61  3.000
 H2W  HAS  CAS  CAR  120.36  3.000
 H2W  CAD  CAS  CAR  120.04  3.000
 H2W  CAB  CAD  CAS  119.50  3.000
 H2W  CAB  CAD  CAE  119.60  3.000
 H2W  CAS  CAD  CAE  120.91  3.000
 H2W  NAA  CAB  OAC  120.90  3.000
 H2W  NAA  CAB  CAD  114.85  3.000
 H2W  OAC  CAB  CAD  124.25  3.000
 H2W  HAA  NAA  CAG  118.42  3.000
 H2W  HAA  NAA  CAB  115.41  3.000
 H2W  CAG  NAA  CAB  126.10  3.000
 H2W  CAH  CAG  NAA  116.87  3.000
 H2W  CAH  CAG  CAF  123.34  3.000
 H2W  NAA  CAG  CAF  119.78  3.000
 H2W  CAN  CAH  CAI  118.71  3.000
 H2W  CAN  CAH  CAG  120.19  3.000
 H2W  CAI  CAH  CAG  121.10  3.000
 H2W  HAI  CAI  CAJ  118.23  3.000
 H2W  HAI  CAI  CAH  120.85  3.000
 H2W  CAJ  CAI  CAH  120.90  3.000
 H2W  HAJ  CAJ  CAK  120.75  3.000
 H2W  HAJ  CAJ  CAI  120.02  3.000
 H2W  CAK  CAJ  CAI  119.23  3.000
 H2W  CAM  CAK  CL   119.51  3.000
 H2W  CAM  CAK  CAJ  121.00  3.000
 H2W  CL   CAK  CAJ  119.49  3.000
 H2W  HAM  CAM  CAN  120.08  3.000
 H2W  HAM  CAM  CAK  120.69  3.000
 H2W  CAN  CAM  CAK  119.23  3.000
 H2W  HAN  CAN  CAM  118.87  3.000
 H2W  HAN  CAN  CAH  120.18  3.000
 H2W  CAM  CAN  CAH  120.94  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
 H2W  CONST_01  CAR  CAQ  CAO  CAE    0.00   0.0  0
 H2W  CONST_02  CAR  CAS  CAD  CAE    0.00   0.0  0
 H2W  CONST_03  CAS  CAD  CAE  CAO    0.00   0.0  0
 H2W  CONST_04  CAS  CAR  CAQ  CAO    0.00   0.0  0
 H2W  CONST_05  CAD  CAE  CAO  CAQ    0.00   0.0  0
 H2W  CONST_06  CAD  CAS  CAR  CAQ    0.00   0.0  0
 H2W  CONST_07  CAK  CAJ  CAI  CAH    0.00   0.0  0
 H2W  CONST_08  CAK  CAM  CAN  CAH    0.00   0.0  0
 H2W  CONST_09  CAM  CAN  CAH  CAI    0.00   0.0  0
 H2W  CONST_10  CAM  CAK  CAJ  CAI    0.00   0.0  0
 H2W  CONST_11  CAN  CAH  CAI  CAJ    0.00   0.0  0
 H2W  CONST_12  CAN  CAM  CAK  CAJ    0.00   0.0  0
 H2W  CONST_13  CAJ  CAI  CAH  CAG  180.00   0.0  0
 H2W  CONST_14  CAM  CAN  CAH  CAG  180.00   0.0  0
 H2W  CONST_15  CAG  NAA  CAB  CAD    0.00   0.0  0
 H2W  CONST_16  FAP  CAO  CAE  CAF    0.00   0.0  0
 H2W  CONST_17  CAD  CAE  CAO  FAP  180.00   0.0  0
 H2W  CONST_18  CAR  CAQ  CAO  FAP  180.00   0.0  0
 H2W  CONST_19  CL   CAK  CAJ  CAI  180.00   0.0  0
 H2W  CONST_20  CAN  CAM  CAK  CL   180.00   0.0  0
 H2W  CONST_21  CAG  NAA  CAB  OAC  180.00   0.0  0
 H2W  CONST_22  HAQ  CAQ  CAO  CAE  180.00   0.0  0
 H2W  CONST_23  HAS  CAS  CAD  CAE  180.00   0.0  0
 H2W  CONST_24  HAR  CAR  CAQ  CAO  180.00   0.0  0
 H2W  CONST_25  HAI  CAI  CAH  CAG    0.00   0.0  0
 H2W  CONST_26  HAN  CAN  CAH  CAG    0.00   0.0  0
 H2W  CONST_27  HAJ  CAJ  CAI  CAH  180.00   0.0  0
 H2W  CONST_28  HAM  CAM  CAN  CAH  180.00   0.0  0
 H2W  CONST_29  HAA  NAA  CAB  CAD  180.00   0.0  0
 H2W  Var_01    CAI  CAH  CAG  CAF  143.21  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
 H2W  plan-1  CAG  0.020
 H2W  plan-1  CAH  0.020
 H2W  plan-1  CAI  0.020
 H2W  plan-1  CAJ  0.020
 H2W  plan-1  CAK  0.020
 H2W  plan-1  CL   0.020
 H2W  plan-1  CAM  0.020
 H2W  plan-1  CAN  0.020
 H2W  plan-1  HAI  0.020
 H2W  plan-1  HAN  0.020
 H2W  plan-1  HAJ  0.020
 H2W  plan-1  HAM  0.020
 H2W  plan-2  CAF  0.020
 H2W  plan-2  CAE  0.020
 H2W  plan-2  CAO  0.020
 H2W  plan-2  FAP  0.020
 H2W  plan-2  CAQ  0.020
 H2W  plan-2  CAR  0.020
 H2W  plan-2  CAS  0.020
 H2W  plan-2  CAD  0.020
 H2W  plan-2  CAB  0.020
 H2W  plan-2  OAC  0.020
 H2W  plan-2  NAA  0.020
 H2W  plan-2  CAG  0.020
 H2W  plan-2  CAH  0.020
 H2W  plan-2  HAF  0.020
 H2W  plan-2  HAQ  0.020
 H2W  plan-2  HAR  0.020
 H2W  plan-2  HAS  0.020
 H2W  plan-2  HAA  0.020

