# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 23:25:17 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2,2,2-trifluoro-1-(7-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F
#
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
 W14  W14  2,2,2-trifluoro-1-(7-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone  ligand  27  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W14
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
 W14  OAA   O  O     0  -0.462  -2.7533  -1.5457  -0.5032
 W14  FAC   F  F     0  -0.286  -3.7664   0.7555  -0.9488
 W14  FAD   F  F     0  -0.307  -1.7590   1.4890  -1.1478
 W14  FAE   F  F     0  -0.304  -2.7375   1.4964   0.7830
 W14  CAF   C  CR16  0  -0.336   3.8880  -0.3080  -0.7422
 W14  CAG   C  CR16  0  -0.285   2.9839  -1.3528  -0.7061
 W14  CAH   C  CR16  0  -0.421   2.2622   1.0956   0.3334
 W14  CAI   C  CH2   0  -0.488   0.7471  -2.3641  -0.1311
 W14  CAJ   C  CH2   0  -0.348  -0.4006  -2.1054   0.8297
 W14  CAK   C  CH2   0  -0.367   0.0080   0.2625   0.9989
 W14  CAL   C  C     0   0.382  -2.0721  -0.6283  -0.0887
 W14  CAM   C  CR6   0   0.359   3.5268   0.9313  -0.2150
 W14  CAN   C  CR6   0   0.058   1.7118  -1.2074  -0.1544
 W14  CAO   C  CR6   0   0.063   1.3598   0.0356   0.3637
 W14  NAP   N  NT    0  -0.466  -0.9331  -0.7685   0.5972
 W14  CAQ   C  CT    0   0.953  -2.5862   0.8040  -0.3507
 W14  HOAB  H  HOH1  0   0.474   4.0799   2.7288   0.1328
 W14  HAF   H  HCR6  0   0.262   4.8718  -0.4465  -1.1732
 W14  HAG   H  HCR6  0   0.253   3.2768  -2.3135  -1.1135
 W14  HAH   H  HCR6  0   0.266   1.9684   2.0596   0.7376
 W14  HAI   H  HCH2  0   0.260   1.2607  -3.2807   0.1667
 W14  HAIA  H  HCH2  0   0.256   0.3498  -2.5448  -1.1344
 W14  HAJ   H  HCH2  0   0.282  -1.1859  -2.8471   0.7208
 W14  HAJA  H  HCH2  0   0.270  -0.0502  -2.1421   1.8638
 W14  HAK   H  HCH2  0   0.284   0.1044   0.2249   2.0882
 W14  HAKA  H  HCH2  0   0.283  -0.3404   1.2618   0.7620
 W14  OAB   O  OH1   0  -0.635   4.4349   1.9271  -0.2672

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
 W14  OAA  CAL   double    1.215  0.020  1.215
 W14  OAB  CAM   single    1.349  0.020  1.349
 W14  FAC  CAQ   single    1.324  0.020  1.324
 W14  FAD  CAQ   single    1.338  0.020  1.338
 W14  FAE  CAQ   single    1.337  0.020  1.337
 W14  CAF  CAG   aromatic  1.382  0.020  1.382
 W14  CAF  CAM   aromatic  1.394  0.020  1.394
 W14  CAG  CAN   aromatic  1.394  0.020  1.394
 W14  CAH  CAM   aromatic  1.388  0.020  1.388
 W14  CAH  CAO   aromatic  1.392  0.020  1.392
 W14  CAI  CAJ   single    1.519  0.020  1.519
 W14  CAI  CAN   single    1.506  0.020  1.506
 W14  CAJ  NAP   single    1.458  0.020  1.458
 W14  CAK  CAO   single    1.511  0.020  1.511
 W14  CAK  NAP   single    1.453  0.020  1.453
 W14  CAL  NAP   single    1.337  0.020  1.337
 W14  CAL  CAQ   single    1.544  0.020  1.544
 W14  CAN  CAO   aromatic  1.392  0.020  1.392
 W14  OAB  HOAB  single    0.850  0.020  0.980
 W14  CAF  HAF   single    0.930  0.020  1.080
 W14  CAG  HAG   single    0.930  0.020  1.080
 W14  CAH  HAH   single    0.930  0.020  1.080
 W14  CAI  HAI   single    0.970  0.020  1.090
 W14  CAI  HAIA  single    0.970  0.020  1.090
 W14  CAJ  HAJ   single    0.970  0.020  1.090
 W14  CAJ  HAJA  single    0.970  0.020  1.090
 W14  CAK  HAK   single    0.970  0.020  1.090
 W14  CAK  HAKA  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
 W14  HAF   CAF  CAM  119.96  3.000
 W14  HAF   CAF  CAG  120.53  3.000
 W14  CAM   CAF  CAG  119.51  3.000
 W14  HAG   CAG  CAN  119.19  3.000
 W14  HAG   CAG  CAF  118.91  3.000
 W14  CAN   CAG  CAF  121.90  3.000
 W14  HAH   CAH  CAO  119.51  3.000
 W14  HAH   CAH  CAM  119.91  3.000
 W14  CAO   CAH  CAM  120.59  3.000
 W14  HAIA  CAI  HAI  106.39  3.000
 W14  HAIA  CAI  CAN  110.19  3.000
 W14  HAI   CAI  CAN  110.33  3.000
 W14  HAIA  CAI  CAJ  109.50  3.000
 W14  HAI   CAI  CAJ  109.02  3.000
 W14  CAN   CAI  CAJ  111.28  3.000
 W14  HAJA  CAJ  HAJ  107.69  3.000
 W14  HAJA  CAJ  NAP  107.40  3.000
 W14  HAJ   CAJ  NAP  110.27  3.000
 W14  HAJA  CAJ  CAI  110.53  3.000
 W14  HAJ   CAJ  CAI  111.51  3.000
 W14  NAP   CAJ  CAI  109.35  3.000
 W14  HAKA  CAK  HAK  106.11  3.000
 W14  HAKA  CAK  NAP  112.68  3.000
 W14  HAK   CAK  NAP  107.94  3.000
 W14  HAKA  CAK  CAO  109.51  3.000
 W14  HAK   CAK  CAO  109.55  3.000
 W14  NAP   CAK  CAO  110.91  3.000
 W14  CAQ   CAL  NAP  117.90  3.000
 W14  CAQ   CAL  OAA  117.10  3.000
 W14  NAP   CAL  OAA  124.98  3.000
 W14  CAH   CAM  CAF  119.38  3.000
 W14  CAH   CAM  OAB  122.77  3.000
 W14  CAF   CAM  OAB  117.85  3.000
 W14  CAO   CAN  CAI  121.20  3.000
 W14  CAO   CAN  CAG  118.11  3.000
 W14  CAI   CAN  CAG  120.69  3.000
 W14  CAN   CAO  CAK  121.13  3.000
 W14  CAN   CAO  CAH  120.52  3.000
 W14  CAK   CAO  CAH  118.34  3.000
 W14  CAL   NAP  CAK  128.27  3.000
 W14  CAL   NAP  CAJ  119.29  3.000
 W14  CAK   NAP  CAJ  111.73  3.000
 W14  CAL   CAQ  FAE  111.97  3.000
 W14  CAL   CAQ  FAD  111.73  3.000
 W14  FAE   CAQ  FAD  108.07  3.000
 W14  CAL   CAQ  FAC  109.84  3.000
 W14  FAE   CAQ  FAC  107.53  3.000
 W14  FAD   CAQ  FAC  107.51  3.000
 W14  HOAB  OAB  CAM  110.50  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
 W14  CONST_01  CAO  CAN  CAG  CAF     0.00   0.0  0
 W14  CONST_02  CAO  CAH  CAM  CAF     0.00   0.0  0
 W14  CONST_03  CAH  CAM  CAF  CAG     0.00   0.0  0
 W14  CONST_04  CAH  CAO  CAN  CAG     0.00   0.0  0
 W14  CONST_05  CAN  CAG  CAF  CAM     0.00   0.0  0
 W14  CONST_06  CAN  CAO  CAH  CAM     0.00   0.0  0
 W14  CONST_07  CAG  CAF  CAM  OAB   180.00   0.0  0
 W14  CONST_08  CAO  CAH  CAM  OAB   180.00   0.0  0
 W14  CONST_09  HAH  CAH  CAM  CAF   180.00   0.0  0
 W14  CONST_10  HAF  CAF  CAM  CAH   180.00   0.0  0
 W14  CONST_11  HAG  CAG  CAN  CAI     0.00   0.0  0
 W14  CONST_12  CAJ  NAP  CAL  OAA     0.00   0.0  0
 W14  CONST_13  CAK  NAP  CAL  OAA   180.00   0.0  0
 W14  CONST_14  CAQ  CAL  NAP  CAJ   180.00   0.0  0
 W14  CONST_15  CAQ  CAL  NAP  CAK     0.00   0.0  0
 W14  Var_01    CAJ  CAI  CAN  CAG   164.53  30.0  1
 W14  Var_02    NAP  CAK  CAO  CAH   162.65  30.0  1
 W14  Var_03    CAK  NAP  CAJ  CAI   -68.84  30.0  1
 W14  Var_04    CAO  CAK  NAP  CAJ    52.38  30.0  1
 W14  Var_05    NAP  CAJ  CAI  CAN    47.58  30.0  1
 W14  Var_06    NAP  CAL  CAQ  FAC  -175.31  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
 W14  plan-1  OAA  0.020
 W14  plan-1  CAJ  0.020
 W14  plan-1  CAK  0.020
 W14  plan-1  CAL  0.020
 W14  plan-1  NAP  0.020
 W14  plan-1  CAQ  0.020
 W14  plan-2  CAF  0.020
 W14  plan-2  CAG  0.020
 W14  plan-2  CAH  0.020
 W14  plan-2  CAI  0.020
 W14  plan-2  CAK  0.020
 W14  plan-2  CAM  0.020
 W14  plan-2  CAN  0.020
 W14  plan-2  CAO  0.020
 W14  plan-2  HAF  0.020
 W14  plan-2  HAG  0.020
 W14  plan-2  HAH  0.020
 W14  plan-2  OAB  0.020

