# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:50:40 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CN(CCc2c1)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
 WV7  WV7  2,2,2-trifluoro-1-(6-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 GRAND
;

data_comp_WV7
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
 WV7  OAA   O  O     0  -0.463  -2.5568  -1.7657  -0.6316
 WV7  FAC   F  F     0  -0.286  -3.8857   0.3698  -1.0808
 WV7  FAD   F  F     0  -0.307  -2.0001   1.3914  -1.1663
 WV7  FAE   F  F     0  -0.304  -3.0635   1.2162   0.7117
 WV7  CAF   C  CR16  0  -0.342   3.2981   1.5692   0.2383
 WV7  CAG   C  CR16  0  -0.270   1.9829   1.5377   0.6611
 WV7  CAH   C  CR16  0  -0.431   3.1304  -0.7570  -0.3432
 WV7  CAI   C  CH2   0  -0.493   1.0161  -2.0631  -0.0096
 WV7  CAJ   C  CH2   0  -0.347  -0.2362  -2.0049   0.8475
 WV7  CAK   C  CH2   0  -0.360  -0.2036   0.3929   1.0920
 WV7  CAL   C  C     0   0.382  -2.0482  -0.7691  -0.1558
 WV7  CAM   C  CR6   0   0.363   3.8808   0.4089  -0.2709
 WV7  CAN   C  CR6   0   0.017   1.2221   0.3731   0.5939
 WV7  CAO   C  CR6   0   0.101   1.8066  -0.7853   0.0885
 WV7  NAP   N  NT    0  -0.467  -0.9415  -0.7556   0.5935
 WV7  CAQ   C  CT    0   0.952  -2.7565   0.5772  -0.4218
 WV7  HOAB  H  HOH1  0   0.474   5.4661  -0.3848  -0.9886
 WV7  HAF   H  HCR6  0   0.263   3.8730   2.4850   0.2951
 WV7  HAG   H  HCR6  0   0.254   1.5361   2.4454   1.0504
 WV7  HAH   H  HCR6  0   0.265   3.5760  -1.6649  -0.7374
 WV7  HAI   H  HCH2  0   0.264   1.6278  -2.9119   0.3025
 WV7  HAIA  H  HCH2  0   0.262   0.7390  -2.2482  -1.0515
 WV7  HAJ   H  HCH2  0   0.282  -0.8892  -2.8504   0.6532
 WV7  HAJA  H  HCH2  0   0.270   0.0253  -2.0259   1.9082
 WV7  HAK   H  HCH2  0   0.278  -0.2212   0.3563   2.1859
 WV7  HAKA  H  HCH2  0   0.280  -0.6640   1.3350   0.8150
 WV7  OAB   O  OH1   0  -0.634   5.1657   0.4755  -0.6748

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
 WV7  OAA  CAL   double    1.216  0.020  1.216
 WV7  OAB  CAM   single    1.348  0.020  1.348
 WV7  FAC  CAQ   single    1.324  0.020  1.324
 WV7  FAD  CAQ   single    1.338  0.020  1.338
 WV7  FAE  CAQ   single    1.337  0.020  1.337
 WV7  CAF  CAG   aromatic  1.382  0.020  1.382
 WV7  CAF  CAM   aromatic  1.395  0.020  1.395
 WV7  CAG  CAN   aromatic  1.393  0.020  1.393
 WV7  CAH  CAM   aromatic  1.388  0.020  1.388
 WV7  CAH  CAO   aromatic  1.393  0.020  1.393
 WV7  CAI  CAJ   single    1.519  0.020  1.519
 WV7  CAI  CAO   single    1.506  0.020  1.506
 WV7  CAJ  NAP   single    1.457  0.020  1.457
 WV7  CAK  CAN   single    1.510  0.020  1.510
 WV7  CAK  NAP   single    1.453  0.020  1.453
 WV7  CAL  NAP   single    1.337  0.020  1.337
 WV7  CAL  CAQ   single    1.544  0.020  1.544
 WV7  CAN  CAO   aromatic  1.392  0.020  1.392
 WV7  OAB  HOAB  single    0.850  0.020  0.980
 WV7  CAF  HAF   single    0.930  0.020  1.080
 WV7  CAG  HAG   single    0.930  0.020  1.080
 WV7  CAH  HAH   single    0.930  0.020  1.080
 WV7  CAI  HAI   single    0.970  0.020  1.090
 WV7  CAI  HAIA  single    0.970  0.020  1.090
 WV7  CAJ  HAJ   single    0.970  0.020  1.090
 WV7  CAJ  HAJA  single    0.970  0.020  1.090
 WV7  CAK  HAK   single    0.970  0.020  1.090
 WV7  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
 WV7  HAF   CAF  CAM  120.06  3.000
 WV7  HAF   CAF  CAG  120.57  3.000
 WV7  CAM   CAF  CAG  119.37  3.000
 WV7  HAG   CAG  CAN  119.50  3.000
 WV7  HAG   CAG  CAF  118.89  3.000
 WV7  CAN   CAG  CAF  121.61  3.000
 WV7  HAH   CAH  CAO  119.06  3.000
 WV7  HAH   CAH  CAM  119.96  3.000
 WV7  CAO   CAH  CAM  120.98  3.000
 WV7  HAIA  CAI  HAI  106.42  3.000
 WV7  HAIA  CAI  CAO  109.79  3.000
 WV7  HAI   CAI  CAO  110.30  3.000
 WV7  HAIA  CAI  CAJ  109.58  3.000
 WV7  HAI   CAI  CAJ  109.30  3.000
 WV7  CAO   CAI  CAJ  111.33  3.000
 WV7  HAJA  CAJ  HAJ  107.62  3.000
 WV7  HAJA  CAJ  NAP  107.55  3.000
 WV7  HAJ   CAJ  NAP  110.21  3.000
 WV7  HAJA  CAJ  CAI  110.47  3.000
 WV7  HAJ   CAJ  CAI  111.41  3.000
 WV7  NAP   CAJ  CAI  109.49  3.000
 WV7  HAKA  CAK  HAK  106.11  3.000
 WV7  HAKA  CAK  NAP  112.54  3.000
 WV7  HAK   CAK  NAP  107.95  3.000
 WV7  HAKA  CAK  CAN  109.14  3.000
 WV7  HAK   CAK  CAN  110.13  3.000
 WV7  NAP   CAK  CAN  110.84  3.000
 WV7  CAQ   CAL  NAP  117.87  3.000
 WV7  CAQ   CAL  OAA  117.09  3.000
 WV7  NAP   CAL  OAA  125.03  3.000
 WV7  CAH   CAM  CAF  119.46  3.000
 WV7  CAH   CAM  OAB  122.74  3.000
 WV7  CAF   CAM  OAB  117.80  3.000
 WV7  CAO   CAN  CAK  121.79  3.000
 WV7  CAO   CAN  CAG  118.94  3.000
 WV7  CAK   CAN  CAG  119.26  3.000
 WV7  CAN   CAO  CAI  120.62  3.000
 WV7  CAN   CAO  CAH  119.64  3.000
 WV7  CAI   CAO  CAH  119.74  3.000
 WV7  CAL   NAP  CAK  128.37  3.000
 WV7  CAL   NAP  CAJ  119.33  3.000
 WV7  CAK   NAP  CAJ  111.85  3.000
 WV7  CAL   CAQ  FAE  112.09  3.000
 WV7  CAL   CAQ  FAD  111.54  3.000
 WV7  FAE   CAQ  FAD  108.10  3.000
 WV7  CAL   CAQ  FAC  109.90  3.000
 WV7  FAE   CAQ  FAC  107.52  3.000
 WV7  FAD   CAQ  FAC  107.50  3.000
 WV7  HOAB  OAB  CAM  110.51  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
 WV7  CONST_01  CAO  CAN  CAG  CAF     0.00   0.0  0
 WV7  CONST_02  CAO  CAH  CAM  CAF     0.00   0.0  0
 WV7  CONST_03  CAH  CAM  CAF  CAG     0.00   0.0  0
 WV7  CONST_04  CAH  CAO  CAN  CAG     0.00   0.0  0
 WV7  CONST_05  CAN  CAG  CAF  CAM     0.00   0.0  0
 WV7  CONST_06  CAN  CAO  CAH  CAM     0.00   0.0  0
 WV7  CONST_07  CAG  CAF  CAM  OAB   180.00   0.0  0
 WV7  CONST_08  CAO  CAH  CAM  OAB   180.00   0.0  0
 WV7  CONST_09  HAH  CAH  CAM  CAF   180.00   0.0  0
 WV7  CONST_10  HAF  CAF  CAM  CAH   180.00   0.0  0
 WV7  CONST_11  HAG  CAG  CAN  CAK     0.00   0.0  0
 WV7  CONST_12  CAJ  NAP  CAL  OAA     0.00   0.0  0
 WV7  CONST_13  CAK  NAP  CAL  OAA   180.00   0.0  0
 WV7  CONST_14  CAQ  CAL  NAP  CAJ   180.00   0.0  0
 WV7  CONST_15  CAQ  CAL  NAP  CAK     0.00   0.0  0
 WV7  Var_01    NAP  CAK  CAN  CAG   163.28  30.0  1
 WV7  Var_02    CAJ  CAI  CAO  CAH   164.02  30.0  1
 WV7  Var_03    CAK  NAP  CAJ  CAI   -68.62  30.0  1
 WV7  Var_04    CAN  CAK  NAP  CAJ    51.24  30.0  1
 WV7  Var_05    NAP  CAJ  CAI  CAO    48.35  30.0  1
 WV7  Var_06    NAP  CAL  CAQ  FAC  -174.85  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
 WV7  plan-1  OAA  0.020
 WV7  plan-1  CAJ  0.020
 WV7  plan-1  CAK  0.020
 WV7  plan-1  CAL  0.020
 WV7  plan-1  NAP  0.020
 WV7  plan-1  CAQ  0.020
 WV7  plan-2  CAF  0.020
 WV7  plan-2  CAG  0.020
 WV7  plan-2  CAH  0.020
 WV7  plan-2  CAI  0.020
 WV7  plan-2  CAK  0.020
 WV7  plan-2  CAM  0.020
 WV7  plan-2  CAN  0.020
 WV7  plan-2  CAO  0.020
 WV7  plan-2  HAF  0.020
 WV7  plan-2  HAG  0.020
 WV7  plan-2  HAH  0.020
 WV7  plan-2  OAB  0.020

