# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:44:17 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=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
 W8L  W8L  3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one  ligand  31  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W8L
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
 W8L  CAH   C   CR16  0  -0.498  -0.9555  -0.8039   0.0355
 W8L  CAG   C   CR66  0   0.235  -2.3749  -0.6197   0.0020
 W8L  CAB   C   CR6   0   0.063  -3.2697  -1.7086   0.1313
 W8L  CAA   C   CH3   0  -0.752  -2.7566  -3.1078   0.2998
 W8L  CAC   C   CR16  0  -0.296  -4.6267  -1.4550   0.0967
 W8L  CAD   C   CR16  0  -0.248  -5.1332  -0.1608  -0.0598
 W8L  CAE   C   CR16  0  -0.301  -4.2701   0.9025  -0.1849
 W8L  CAF   C   CR66  0  -0.153  -2.8900   0.6804  -0.1544
 W8L  CAK   C   CR6   0   0.514  -1.9867   1.8222  -0.2976
 W8L  OAL   O   O     0  -0.476  -2.3537   2.9795  -0.4511
 W8L  NAJ   N   NR16  0  -0.744  -0.6533   1.5119  -0.2638
 W8L  CAI   C   CR6   0   0.397  -0.1261   0.2561  -0.0993
 W8L  CAM   C   CR6   0   0.075   1.3397   0.1484  -0.0528
 W8L  CAN   C   CR16  0  -0.310   2.1206   1.1499   0.5252
 W8L  CAO   C   CR16  0  -0.194   3.5002   1.0358   0.5787
 W8L  CAP   C   CR6   0  -0.048   4.1073  -0.0910   0.0481
 W8L  CL    CL  CL    0  -0.118   5.8298  -0.2393   0.1080
 W8L  CAR   C   CR16  0  -0.193   3.3545  -1.1004  -0.5333
 W8L  CAS   C   CR16  0  -0.307   1.9773  -0.9733  -0.5833
 W8L  HAH   H   HCR6  0   0.272  -0.5364  -1.7848   0.2030
 W8L  HAA1  H   HCH3  0   0.250  -2.1255  -3.2021   1.1855
 W8L  HAA2  H   HCH3  0   0.259  -3.5788  -3.8135   0.4022
 W8L  HAA3  H   HCH3  0   0.249  -2.1554  -3.4229  -0.5555
 W8L  HAC   H   HCR6  0   0.258  -5.3195  -2.2824   0.1918
 W8L  HAD   H   HCR6  0   0.261  -6.2030  -0.0023  -0.0807
 W8L  HAE   H   HCR6  0   0.261  -4.6489   1.9080  -0.3079
 W8L  HAJ   H   HNR6  0   0.419  -0.0217   2.2862  -0.4206
 W8L  HAN   H   HCR6  0   0.274   1.6626   2.0255   0.9674
 W8L  HAS   H   HCR6  0   0.273   1.3982  -1.7526  -1.0607
 W8L  HAO   H   HCR6  0   0.288   4.0901   1.8173   1.0374
 W8L  HAR   H   HCR6  0   0.287   3.8342  -1.9726  -0.9551

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
 W8L  CAH  CAG   single    1.432  0.020  1.432
 W8L  CAH  CAI   double    1.353  0.020  1.353
 W8L  CAG  CAB   aromatic  1.415  0.020  1.415
 W8L  CAG  CAF   aromatic  1.407  0.020  1.407
 W8L  CAB  CAA   single    1.500  0.020  1.500
 W8L  CAB  CAC   aromatic  1.381  0.020  1.381
 W8L  CAC  CAD   aromatic  1.399  0.020  1.399
 W8L  CAD  CAE   aromatic  1.375  0.020  1.375
 W8L  CAE  CAF   aromatic  1.398  0.020  1.398
 W8L  CAF  CAK   single    1.463  0.020  1.463
 W8L  CAK  OAL   double    1.224  0.020  1.224
 W8L  CAK  NAJ   single    1.369  0.020  1.369
 W8L  NAJ  CAI   single    1.372  0.020  1.372
 W8L  CAI  CAM   single    1.470  0.020  1.470
 W8L  CAM  CAN   aromatic  1.395  0.020  1.395
 W8L  CAM  CAS   aromatic  1.395  0.020  1.395
 W8L  CAN  CAO   aromatic  1.385  0.020  1.385
 W8L  CAO  CAP   aromatic  1.386  0.020  1.386
 W8L  CAP  CL    single    1.730  0.020  1.730
 W8L  CAP  CAR   aromatic  1.387  0.020  1.387
 W8L  CAR  CAS   aromatic  1.384  0.020  1.384
 W8L  CAH  HAH   single    0.930  0.020  1.080
 W8L  CAA  HAA1  single    0.970  0.020  1.090
 W8L  CAA  HAA2  single    0.970  0.020  1.090
 W8L  CAA  HAA3  single    0.970  0.020  1.090
 W8L  CAC  HAC   single    0.930  0.020  1.080
 W8L  CAD  HAD   single    0.930  0.020  1.080
 W8L  CAE  HAE   single    0.930  0.020  1.080
 W8L  NAJ  HAJ   single    0.860  0.020  1.020
 W8L  CAN  HAN   single    0.930  0.020  1.080
 W8L  CAS  HAS   single    0.930  0.020  1.080
 W8L  CAO  HAO   single    0.930  0.020  1.080
 W8L  CAR  HAR   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
 W8L  HAH   CAH  CAI   119.29  3.000
 W8L  HAH   CAH  CAG   120.35  3.000
 W8L  CAI   CAH  CAG   120.32  3.000
 W8L  CAF   CAG  CAB   119.32  3.000
 W8L  CAF   CAG  CAH   118.97  3.000
 W8L  CAB   CAG  CAH   121.71  3.000
 W8L  CAC   CAB  CAA   120.68  3.000
 W8L  CAC   CAB  CAG   118.53  3.000
 W8L  CAA   CAB  CAG   120.78  3.000
 W8L  HAA3  CAA  HAA2  107.61  3.000
 W8L  HAA3  CAA  HAA1  107.00  3.000
 W8L  HAA2  CAA  HAA1  107.73  3.000
 W8L  HAA3  CAA  CAB   111.68  3.000
 W8L  HAA2  CAA  CAB   110.92  3.000
 W8L  HAA1  CAA  CAB   111.68  3.000
 W8L  HAC   CAC  CAD   119.01  3.000
 W8L  HAC   CAC  CAB   119.08  3.000
 W8L  CAD   CAC  CAB   121.91  3.000
 W8L  HAD   CAD  CAE   120.37  3.000
 W8L  HAD   CAD  CAC   119.73  3.000
 W8L  CAE   CAD  CAC   119.89  3.000
 W8L  HAE   CAE  CAF   119.73  3.000
 W8L  HAE   CAE  CAD   120.62  3.000
 W8L  CAF   CAE  CAD   119.65  3.000
 W8L  CAK   CAF  CAE   118.90  3.000
 W8L  CAK   CAF  CAG   120.40  3.000
 W8L  CAE   CAF  CAG   120.70  3.000
 W8L  NAJ   CAK  OAL   120.62  3.000
 W8L  NAJ   CAK  CAF   114.96  3.000
 W8L  OAL   CAK  CAF   124.42  3.000
 W8L  HAJ   NAJ  CAI   118.64  3.000
 W8L  HAJ   NAJ  CAK   115.52  3.000
 W8L  CAI   NAJ  CAK   125.77  3.000
 W8L  CAM   CAI  NAJ   116.99  3.000
 W8L  CAM   CAI  CAH   123.42  3.000
 W8L  NAJ   CAI  CAH   119.58  3.000
 W8L  CAS   CAM  CAN   118.61  3.000
 W8L  CAS   CAM  CAI   120.16  3.000
 W8L  CAN   CAM  CAI   121.23  3.000
 W8L  HAN   CAN  CAO   118.17  3.000
 W8L  HAN   CAN  CAM   120.86  3.000
 W8L  CAO   CAN  CAM   120.95  3.000
 W8L  HAO   CAO  CAP   120.75  3.000
 W8L  HAO   CAO  CAN   120.01  3.000
 W8L  CAP   CAO  CAN   119.24  3.000
 W8L  CAR   CAP  CL    119.51  3.000
 W8L  CAR   CAP  CAO   120.97  3.000
 W8L  CL    CAP  CAO   119.52  3.000
 W8L  HAR   CAR  CAS   120.10  3.000
 W8L  HAR   CAR  CAP   120.66  3.000
 W8L  CAS   CAR  CAP   119.24  3.000
 W8L  HAS   CAS  CAR   118.84  3.000
 W8L  HAS   CAS  CAM   120.16  3.000
 W8L  CAR   CAS  CAM   120.99  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
 W8L  CONST_01  CAD   CAC  CAB  CAG     0.00   0.0  0
 W8L  CONST_02  CAD   CAE  CAF  CAG     0.00   0.0  0
 W8L  CONST_03  CAE   CAF  CAG  CAB     0.00   0.0  0
 W8L  CONST_04  CAE   CAD  CAC  CAB     0.00   0.0  0
 W8L  CONST_05  CAF   CAG  CAB  CAC     0.00   0.0  0
 W8L  CONST_06  CAF   CAE  CAD  CAC     0.00   0.0  0
 W8L  CONST_07  CAP   CAO  CAN  CAM     0.00   0.0  0
 W8L  CONST_08  CAP   CAR  CAS  CAM     0.00   0.0  0
 W8L  CONST_09  CAR   CAS  CAM  CAN     0.00   0.0  0
 W8L  CONST_10  CAR   CAP  CAO  CAN     0.00   0.0  0
 W8L  CONST_11  CAS   CAM  CAN  CAO     0.00   0.0  0
 W8L  CONST_12  CAS   CAR  CAP  CAO     0.00   0.0  0
 W8L  CONST_13  CAO   CAN  CAM  CAI   180.00   0.0  0
 W8L  CONST_14  CAR   CAS  CAM  CAI   180.00   0.0  0
 W8L  CONST_15  CAI   NAJ  CAK  CAF     0.00   0.0  0
 W8L  CONST_16  CAA   CAB  CAG  CAH     0.00   0.0  0
 W8L  CONST_17  CAF   CAG  CAB  CAA   180.00   0.0  0
 W8L  CONST_18  CAD   CAC  CAB  CAA   180.00   0.0  0
 W8L  CONST_19  CL    CAP  CAO  CAN   180.00   0.0  0
 W8L  CONST_20  CAS   CAR  CAP  CL    180.00   0.0  0
 W8L  CONST_21  CAI   NAJ  CAK  OAL   180.00   0.0  0
 W8L  CONST_22  HAC   CAC  CAB  CAG   180.00   0.0  0
 W8L  CONST_23  HAE   CAE  CAF  CAG   180.00   0.0  0
 W8L  CONST_24  HAD   CAD  CAC  CAB   180.00   0.0  0
 W8L  CONST_25  HAN   CAN  CAM  CAI     0.00   0.0  0
 W8L  CONST_26  HAS   CAS  CAM  CAI     0.00   0.0  0
 W8L  CONST_27  HAO   CAO  CAN  CAM   180.00   0.0  0
 W8L  CONST_28  HAR   CAR  CAS  CAM   180.00   0.0  0
 W8L  CONST_29  HAJ   NAJ  CAK  CAF   180.00   0.0  0
 W8L  Var_01    CAN   CAM  CAI  CAH  -144.20  30.0  2
 W8L  Var_02    HAA1  CAA  CAB  CAG    58.75  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
 W8L  plan-1  CAI  0.020
 W8L  plan-1  CAM  0.020
 W8L  plan-1  CAN  0.020
 W8L  plan-1  CAO  0.020
 W8L  plan-1  CAP  0.020
 W8L  plan-1  CL   0.020
 W8L  plan-1  CAR  0.020
 W8L  plan-1  CAS  0.020
 W8L  plan-1  HAN  0.020
 W8L  plan-1  HAS  0.020
 W8L  plan-1  HAO  0.020
 W8L  plan-1  HAR  0.020
 W8L  plan-2  CAH  0.020
 W8L  plan-2  CAG  0.020
 W8L  plan-2  CAB  0.020
 W8L  plan-2  CAA  0.020
 W8L  plan-2  CAC  0.020
 W8L  plan-2  CAD  0.020
 W8L  plan-2  CAE  0.020
 W8L  plan-2  CAF  0.020
 W8L  plan-2  CAK  0.020
 W8L  plan-2  OAL  0.020
 W8L  plan-2  NAJ  0.020
 W8L  plan-2  CAI  0.020
 W8L  plan-2  CAM  0.020
 W8L  plan-2  HAH  0.020
 W8L  plan-2  HAC  0.020
 W8L  plan-2  HAD  0.020
 W8L  plan-2  HAE  0.020
 W8L  plan-2  HAJ  0.020

