# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 23:55:59 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CN(CCc2c1)[S](=O)(=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
 W23  W23  2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol  ligand  28  18  .  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_W23
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
 W23  CAA   C  CR6   0   0.095   1.9067  -0.1712  -0.7092
 W23  CAB   C  CR6   0   0.015   1.5874  -0.6812   0.5457
 W23  CAC   C  CR16  0  -0.429   3.1388   0.4489  -0.9074
 W23  CAD   C  CH2   0  -0.498   0.9325  -0.2535  -1.8537
 W23  CAE   C  CR16  0  -0.267   2.5154  -0.5630   1.5783
 W23  CAF   C  CH2   0  -0.323   0.2865  -1.3919   0.8121
 W23  CAG   C  CR16  0  -0.342   3.7383   0.0494   1.3859
 W23  CAH   C  CR6   0   0.363   4.0563   0.5617   0.1281
 W23  CAI   C  CH2   0  -0.324  -0.1733  -1.2613  -1.6007
 W23  CAJ   C  CT    0   0.849  -2.1332   1.1510   0.2499
 W23  FAK   F  F     0  -0.280  -1.8134   1.6937  -0.9160
 W23  FAL   F  F     0  -0.280  -1.2211   1.4907   1.1490
 W23  FAM   F  F     0  -0.277  -3.3152   1.6070   0.6321
 W23  NAN   N  N     0  -0.601  -0.6852  -1.1150  -0.2395
 W23  OAO   O  OH1   0  -0.634   5.2593   1.1507  -0.0243
 W23  OAP   O  OS    0  -0.626  -2.5665  -1.1435   1.4135
 W23  OAQ   O  OS    0  -0.625  -3.0412  -0.9248  -1.0595
 W23  SAR   S  S     0   1.271  -2.1980  -0.6861   0.0910
 W23  HAC   H  HCR6  0   0.266   3.3810   0.8425  -1.8901
 W23  HAD   H  HCH2  0   0.260   0.5022   0.7343  -2.0372
 W23  HADA  H  HCH2  0   0.268   1.4538  -0.5321  -2.7715
 W23  HAE   H  HCR6  0   0.255   2.2734  -0.9553   2.5595
 W23  HAF   H  HCH2  0   0.280   0.4454  -2.4739   0.8564
 W23  HAFA  H  HCH2  0   0.283  -0.1104  -1.0971   1.7818
 W23  HAG   H  HCR6  0   0.264   4.4446   0.1376   2.2017
 W23  HAI   H  HCH2  0   0.292  -0.9759  -1.1487  -2.3243
 W23  HAIA  H  HCH2  0   0.272   0.2038  -2.2823  -1.6973
 W23  HOAO  H  HOH1  0   0.474   5.3671   1.4655  -0.9286

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
 W23  CAA  CAB   aromatic  1.392  0.020  1.392
 W23  CAA  CAC   aromatic  1.393  0.020  1.393
 W23  CAA  CAD   single    1.505  0.020  1.505
 W23  CAB  CAE   aromatic  1.393  0.020  1.393
 W23  CAB  CAF   single    1.506  0.020  1.506
 W23  CAC  CAH   aromatic  1.388  0.020  1.388
 W23  CAD  CAI   single    1.517  0.020  1.517
 W23  CAE  CAG   aromatic  1.381  0.020  1.381
 W23  CAF  NAN   single    1.458  0.020  1.458
 W23  CAG  CAH   aromatic  1.395  0.020  1.395
 W23  CAH  OAO   single    1.348  0.020  1.348
 W23  CAI  NAN   single    1.462  0.020  1.462
 W23  CAJ  FAK   single    1.325  0.020  1.325
 W23  CAJ  FAL   single    1.325  0.020  1.325
 W23  CAJ  FAM   single    1.323  0.020  1.323
 W23  CAJ  SAR   single    1.845  0.020  1.845
 W23  NAN  SAR   single    1.607  0.020  1.607
 W23  OAP  SAR   double    1.447  0.020  1.447
 W23  OAQ  SAR   double    1.446  0.020  1.446
 W23  CAC  HAC   single    0.930  0.020  1.080
 W23  CAD  HAD   single    0.970  0.020  1.090
 W23  CAD  HADA  single    0.970  0.020  1.090
 W23  CAE  HAE   single    0.930  0.020  1.080
 W23  CAF  HAF   single    0.970  0.020  1.090
 W23  CAF  HAFA  single    0.970  0.020  1.090
 W23  CAG  HAG   single    0.930  0.020  1.080
 W23  CAI  HAI   single    0.970  0.020  1.090
 W23  CAI  HAIA  single    0.970  0.020  1.090
 W23  OAO  HOAO  single    0.850  0.020  0.980

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
 W23  CAD   CAA  CAC  119.24  3.000
 W23  CAD   CAA  CAB  121.14  3.000
 W23  CAC   CAA  CAB  119.62  3.000
 W23  CAF   CAB  CAE  118.96  3.000
 W23  CAF   CAB  CAA  122.05  3.000
 W23  CAE   CAB  CAA  118.97  3.000
 W23  HAC   CAC  CAH  119.88  3.000
 W23  HAC   CAC  CAA  119.16  3.000
 W23  CAH   CAC  CAA  120.96  3.000
 W23  HADA  CAD  HAD  106.11  3.000
 W23  HADA  CAD  CAI  108.58  3.000
 W23  HAD   CAD  CAI  109.96  3.000
 W23  HADA  CAD  CAA  110.13  3.000
 W23  HAD   CAD  CAA  109.45  3.000
 W23  CAI   CAD  CAA  112.41  3.000
 W23  HAE   CAE  CAG  118.95  3.000
 W23  HAE   CAE  CAB  119.44  3.000
 W23  CAG   CAE  CAB  121.61  3.000
 W23  HAFA  CAF  HAF  106.54  3.000
 W23  HAFA  CAF  NAN  110.37  3.000
 W23  HAF   CAF  NAN  108.28  3.000
 W23  HAFA  CAF  CAB  110.16  3.000
 W23  HAF   CAF  CAB  110.37  3.000
 W23  NAN   CAF  CAB  111.00  3.000
 W23  HAG   CAG  CAH  120.06  3.000
 W23  HAG   CAG  CAE  120.58  3.000
 W23  CAH   CAG  CAE  119.36  3.000
 W23  OAO   CAH  CAG  117.76  3.000
 W23  OAO   CAH  CAC  122.75  3.000
 W23  CAG   CAH  CAC  119.49  3.000
 W23  HAIA  CAI  HAI  107.03  3.000
 W23  HAIA  CAI  NAN  107.26  3.000
 W23  HAI   CAI  NAN  110.56  3.000
 W23  HAIA  CAI  CAD  110.76  3.000
 W23  HAI   CAI  CAD  111.01  3.000
 W23  NAN   CAI  CAD  110.12  3.000
 W23  SAR   CAJ  FAM  109.67  3.000
 W23  SAR   CAJ  FAL  109.74  3.000
 W23  FAM   CAJ  FAL  109.30  3.000
 W23  SAR   CAJ  FAK  109.90  3.000
 W23  FAM   CAJ  FAK  109.18  3.000
 W23  FAL   CAJ  FAK  109.02  3.000
 W23  SAR   NAN  CAI  123.24  3.000
 W23  SAR   NAN  CAF  121.98  3.000
 W23  CAI   NAN  CAF  114.78  3.000
 W23  HOAO  OAO  CAH  110.41  3.000
 W23  OAQ   SAR  OAP  121.76  3.000
 W23  OAQ   SAR  NAN  109.95  3.000
 W23  OAP   SAR  NAN  110.09  3.000
 W23  OAQ   SAR  CAJ  104.67  3.000
 W23  OAP   SAR  CAJ  104.18  3.000
 W23  NAN   SAR  CAJ  104.50  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
 W23  CONST_01  CAG  CAE  CAB  CAA    0.00   0.0  0
 W23  CONST_02  CAG  CAH  CAC  CAA    0.00   0.0  0
 W23  CONST_03  CAH  CAC  CAA  CAB    0.00   0.0  0
 W23  CONST_04  CAH  CAG  CAE  CAB    0.00   0.0  0
 W23  CONST_05  CAE  CAB  CAA  CAC    0.00   0.0  0
 W23  CONST_06  CAE  CAG  CAH  CAC    0.00   0.0  0
 W23  CONST_07  OAO  CAH  CAC  CAA  180.00   0.0  0
 W23  CONST_08  OAO  CAH  CAG  CAE  180.00   0.0  0
 W23  CONST_09  HAE  CAE  CAB  CAA  180.00   0.0  0
 W23  CONST_10  HAC  CAC  CAA  CAB  180.00   0.0  0
 W23  CONST_11  HAG  CAG  CAE  CAB  180.00   0.0  0
 W23  Var_01    NAN  CAF  CAB  CAA  -16.92  30.0  1
 W23  Var_02    NAN  CAI  CAD  CAA   44.60  30.0  1
 W23  Var_03    CAI  CAD  CAA  CAB  -16.67  30.0  1
 W23  Var_04    CAI  NAN  CAF  CAB   47.72  30.0  1
 W23  Var_05    CAF  NAN  CAI  CAD  -63.27  30.0  1
 W23  Var_06    CAJ  SAR  NAN  CAF   87.98  30.0  3
 W23  Var_07    NAN  SAR  CAJ  FAK   65.04  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
 W23  plan-1  CAA  0.020
 W23  plan-1  CAB  0.020
 W23  plan-1  CAC  0.020
 W23  plan-1  CAD  0.020
 W23  plan-1  CAE  0.020
 W23  plan-1  CAF  0.020
 W23  plan-1  CAG  0.020
 W23  plan-1  CAH  0.020
 W23  plan-1  OAO  0.020
 W23  plan-1  HAC  0.020
 W23  plan-1  HAE  0.020
 W23  plan-1  HAG  0.020

