# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:26:12 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CNC(=O)Cc2cc1OC
#
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
 F2Z  F2Z  6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one  ligand  28  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F2Z
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
 F2Z  CAB  C  CH3   0  -0.438   2.6290   2.8659   0.0878
 F2Z  OAJ  O  O2    0  -0.465   2.7008   1.4552   0.1061
 F2Z  CAO  C  CR6   0   0.316   1.5548   0.7591  -0.0149
 F2Z  CAE  C  CR16  0  -0.440   0.2961   1.3193  -0.1437
 F2Z  CAM  C  CR66  0   0.089  -0.8367   0.5118  -0.2606
 F2Z  CAG  C  C     0  -0.658  -2.2042   1.1046  -0.4406
 F2Z  CAK  C  CR6   0   0.526  -3.3050   0.2788   0.1869
 F2Z  OAC  O  O     0  -0.502  -4.3302   0.7885   0.6206
 F2Z  NAH  N  NR16  0  -0.624  -3.0796  -1.0430   0.2201
 F2Z  CAF  C  C     0  -0.313  -1.9351  -1.7035  -0.3753
 F2Z  CAL  C  CR66  0   0.049  -0.7017  -0.8609  -0.2367
 F2Z  CAD  C  CR16  0  -0.431   0.5617  -1.4381  -0.1028
 F2Z  CAN  C  CR6   0   0.311   1.6909  -0.6455   0.0029
 F2Z  OAI  O  O2    0  -0.465   2.9492  -1.1060   0.1362
 F2Z  CAA  C  CH3   0  -0.438   3.1447  -2.5042   0.1851
 F2Z  HAE  H  HCH3  0   0.227   2.2150   3.2423  -0.8516
 F2Z  HAF  H  HCH3  0   0.228   2.0315   3.2567   0.9159
 F2Z  HAD  H  HCH3  0   0.260   3.6487   3.2283   0.1915
 F2Z  HAH  H  HCR6  0   0.278   0.1724   2.3947  -0.1522
 F2Z  HAL  H  H     0   0.279  -2.2591   2.1163  -0.0390
 F2Z  HAK  H  H     0   0.292  -2.4362   1.1889  -1.5101
 F2Z  HAM  H  HNR6  0   0.401  -3.8212  -1.6281   0.5744
 F2Z  HAJ  H  H     0   0.268  -1.8029  -2.6625   0.1249
 F2Z  HAI  H  H     0   0.255  -2.1258  -1.9250  -1.4321
 F2Z  HAG  H  HCR6  0   0.278   0.6428  -2.5173  -0.0783
 F2Z  HAC  H  HCH3  0   0.261   4.2139  -2.6630   0.3011
 F2Z  HAA  H  HCH3  0   0.228   2.6273  -2.9595   1.0341
 F2Z  HAB  H  HCH3  0   0.227   2.8133  -2.9966  -0.7333

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
 F2Z  CAB  OAJ  single    1.413  0.020  1.413
 F2Z  CAG  CAM  single    1.501  0.020  1.501
 F2Z  CAG  CAK  single    1.512  0.020  1.512
 F2Z  CAE  CAM  aromatic  1.396  0.020  1.396
 F2Z  CAE  CAO  aromatic  1.384  0.020  1.384
 F2Z  CAM  CAL  aromatic  1.380  0.020  1.380
 F2Z  OAJ  CAO  single    1.346  0.020  1.346
 F2Z  CAO  CAN  aromatic  1.411  0.020  1.411
 F2Z  CAK  OAC  double    1.224  0.020  1.224
 F2Z  CAK  NAH  single    1.341  0.020  1.341
 F2Z  CAL  CAF  single    1.500  0.020  1.500
 F2Z  CAL  CAD  aromatic  1.395  0.020  1.395
 F2Z  CAF  NAH  single    1.449  0.020  1.449
 F2Z  CAN  CAD  aromatic  1.384  0.020  1.384
 F2Z  CAN  OAI  single    1.347  0.020  1.347
 F2Z  OAI  CAA  single    1.413  0.020  1.413
 F2Z  CAB  HAE  single    0.970  0.020  1.090
 F2Z  CAB  HAF  single    0.970  0.020  1.090
 F2Z  CAB  HAD  single    0.970  0.020  1.090
 F2Z  CAE  HAH  single    0.930  0.020  1.080
 F2Z  CAG  HAL  single    0.970  0.020  1.090
 F2Z  CAG  HAK  single    0.970  0.020  1.090
 F2Z  NAH  HAM  single    0.860  0.020  1.020
 F2Z  CAF  HAJ  single    0.970  0.020  1.090
 F2Z  CAF  HAI  single    0.970  0.020  1.090
 F2Z  CAD  HAG  single    0.930  0.020  1.080
 F2Z  CAA  HAC  single    0.970  0.020  1.090
 F2Z  CAA  HAA  single    0.970  0.020  1.090
 F2Z  CAA  HAB  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
 F2Z  HAD  CAB  HAF  108.73  3.000
 F2Z  HAD  CAB  HAE  108.80  3.000
 F2Z  HAF  CAB  HAE  108.71  3.000
 F2Z  HAD  CAB  OAJ  106.50  3.000
 F2Z  HAF  CAB  OAJ  112.02  3.000
 F2Z  HAE  CAB  OAJ  111.98  3.000
 F2Z  CAO  OAJ  CAB  118.15  3.000
 F2Z  CAN  CAO  CAE  119.46  3.000
 F2Z  CAN  CAO  OAJ  115.55  3.000
 F2Z  CAE  CAO  OAJ  124.99  3.000
 F2Z  HAH  CAE  CAM  118.77  3.000
 F2Z  HAH  CAE  CAO  120.45  3.000
 F2Z  CAM  CAE  CAO  120.78  3.000
 F2Z  CAL  CAM  CAG  118.96  3.000
 F2Z  CAL  CAM  CAE  119.65  3.000
 F2Z  CAG  CAM  CAE  121.38  3.000
 F2Z  HAK  CAG  HAL  106.09  3.000
 F2Z  HAK  CAG  CAK  107.00  3.000
 F2Z  HAL  CAG  CAK  108.50  3.000
 F2Z  HAK  CAG  CAM  109.85  3.000
 F2Z  HAL  CAG  CAM  111.61  3.000
 F2Z  CAK  CAG  CAM  113.43  3.000
 F2Z  NAH  CAK  OAC  122.83  3.000
 F2Z  NAH  CAK  CAG  115.22  3.000
 F2Z  OAC  CAK  CAG  121.95  3.000
 F2Z  HAM  NAH  CAF  117.42  3.000
 F2Z  HAM  NAH  CAK  117.18  3.000
 F2Z  CAF  NAH  CAK  124.86  3.000
 F2Z  HAI  CAF  HAJ  106.60  3.000
 F2Z  HAI  CAF  CAL  110.21  3.000
 F2Z  HAJ  CAF  CAL  110.62  3.000
 F2Z  HAI  CAF  NAH  110.53  3.000
 F2Z  HAJ  CAF  NAH  107.96  3.000
 F2Z  CAL  CAF  NAH  110.81  3.000
 F2Z  CAD  CAL  CAF  121.39  3.000
 F2Z  CAD  CAL  CAM  120.13  3.000
 F2Z  CAF  CAL  CAM  118.48  3.000
 F2Z  HAG  CAD  CAN  120.54  3.000
 F2Z  HAG  CAD  CAL  118.84  3.000
 F2Z  CAN  CAD  CAL  120.61  3.000
 F2Z  OAI  CAN  CAD  125.05  3.000
 F2Z  OAI  CAN  CAO  115.58  3.000
 F2Z  CAD  CAN  CAO  119.37  3.000
 F2Z  CAA  OAI  CAN  118.11  3.000
 F2Z  HAB  CAA  HAA  108.73  3.000
 F2Z  HAB  CAA  HAC  108.77  3.000
 F2Z  HAA  CAA  HAC  108.77  3.000
 F2Z  HAB  CAA  OAI  112.00  3.000
 F2Z  HAA  CAA  OAI  111.94  3.000
 F2Z  HAC  CAA  OAI  106.52  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
 F2Z  CONST_01  CAL  CAM  CAE  CAO     0.00   0.0  0
 F2Z  CONST_02  CAL  CAD  CAN  CAO     0.00   0.0  0
 F2Z  CONST_03  CAD  CAL  CAM  CAE     0.00   0.0  0
 F2Z  CONST_04  CAD  CAN  CAO  CAE     0.00   0.0  0
 F2Z  CONST_05  CAN  CAO  CAE  CAM     0.00   0.0  0
 F2Z  CONST_06  CAN  CAD  CAL  CAM     0.00   0.0  0
 F2Z  CONST_07  CAF  NAH  CAK  CAG     0.00   0.0  0
 F2Z  CONST_08  CAM  CAE  CAO  OAJ   180.00   0.0  0
 F2Z  CONST_09  CAD  CAN  CAO  OAJ   180.00   0.0  0
 F2Z  CONST_10  OAI  CAN  CAO  CAE   180.00   0.0  0
 F2Z  CONST_11  OAI  CAN  CAD  CAL   180.00   0.0  0
 F2Z  CONST_12  CAF  NAH  CAK  OAC   180.00   0.0  0
 F2Z  CONST_13  HAG  CAD  CAN  CAO   180.00   0.0  0
 F2Z  CONST_14  HAH  CAE  CAM  CAG     0.00   0.0  0
 F2Z  CONST_15  HAM  NAH  CAK  CAG   180.00   0.0  0
 F2Z  Var_01    CAK  CAG  CAM  CAE  -148.04  30.0  1
 F2Z  Var_02    NAH  CAK  CAG  CAM   -30.59  30.0  1
 F2Z  Var_03    NAH  CAF  CAL  CAM   -32.49  30.0  1
 F2Z  Var_04    CAL  CAF  NAH  CAK    36.55  30.0  1
 F2Z  Var_05    CAE  CAO  OAJ  CAB    -0.70  30.0  2
 F2Z  Var_06    HAE  CAB  OAJ  CAO   -60.86  30.0  3
 F2Z  Var_07    HAC  CAA  OAI  CAN  -179.58  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
 F2Z  plan-1  CAG  0.020
 F2Z  plan-1  CAK  0.020
 F2Z  plan-1  OAC  0.020
 F2Z  plan-1  NAH  0.020
 F2Z  plan-1  CAF  0.020
 F2Z  plan-1  HAM  0.020
 F2Z  plan-2  OAJ  0.020
 F2Z  plan-2  CAO  0.020
 F2Z  plan-2  CAE  0.020
 F2Z  plan-2  CAM  0.020
 F2Z  plan-2  CAG  0.020
 F2Z  plan-2  CAF  0.020
 F2Z  plan-2  CAL  0.020
 F2Z  plan-2  CAD  0.020
 F2Z  plan-2  CAN  0.020
 F2Z  plan-2  OAI  0.020
 F2Z  plan-2  HAH  0.020
 F2Z  plan-2  HAG  0.020

