# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:20:03 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
#
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
 T13  T13  2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide  ligand  31  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T13
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
 T13  CAA   C  CH3   0  -0.441   5.3777  -1.7226   0.7250
 T13  OAN   O  O2    0  -0.459   4.3882  -1.6027  -0.2818
 T13  CAV   C  CR6   0   0.251   3.4910  -0.6172  -0.1709
 T13  CAP   C  CR6   0   0.477   2.5607  -0.5025  -1.2082
 T13  CAL   C  CR16  0  -0.432   1.5817   0.4591  -1.2130
 T13  FAD   F  F     0  -0.306   2.6349  -1.3744  -2.2212
 T13  CAK   C  CR16  0  -0.381   3.4084   0.2971   0.8727
 T13  CAJ   C  CR16  0  -0.252   2.4359   1.2901   0.8736
 T13  CAO   C  CR6   0   0.267   1.5208   1.3731  -0.1610
 T13  NAM   N  NC1   0  -0.813   0.5214   2.3808  -0.1581
 T13  SAX   S  S     0   1.394  -0.7797   2.2048   0.8374
 T13  OAB   O  OS    0  -0.606  -0.3041   2.1431   2.1985
 T13  OAC   O  OS    0  -0.624  -1.7501   3.2011   0.4424
 T13  CAW   C  CR6   0  -0.655  -1.4406   0.5918   0.4240
 T13  CAT   C  CR6   0   0.503  -1.4634  -0.4764   1.3110
 T13  FAH   F  F     0  -0.263  -0.9844  -0.3880   2.5366
 T13  CAR   C  CR6   0   0.286  -1.9975  -1.6957   0.9298
 T13  FAF   F  F     0  -0.281  -2.0162  -2.7067   1.7852
 T13  CAQ   C  CR6   0   0.310  -2.5134  -1.8620  -0.3396
 T13  FAE   F  F     0  -0.271  -3.0184  -3.0260  -0.6995
 T13  CAS   C  CR6   0   0.295  -2.4937  -0.8107  -1.2395
 T13  FAG   F  F     0  -0.279  -2.9782  -0.9729  -2.4608
 T13  CAU   C  CR6   0   0.518  -1.9631   0.3997  -0.8501
 T13  FAI   F  F     0  -0.277  -1.9234   1.3826  -1.7388
 T13  HAA   H  HCH3  0   0.236   5.9971  -0.8252   0.7902
 T13  HAAA  H  HCH3  0   0.235   4.9375  -1.9244   1.7042
 T13  HAAB  H  HCH3  0   0.266   6.0035  -2.5641   0.4400
 T13  HAL   H  HCR6  0   0.291   0.8844   0.5028  -2.0406
 T13  HAK   H  HCR6  0   0.300   4.1081   0.2616   1.6959
 T13  HAJ   H  HCR6  0   0.280   2.4111   2.0042   1.6840
 T13  HNAM  H  HNC1  0   0.431   0.2838   2.7831  -1.0592

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
 T13  CAA  OAN   single    1.417  0.020  1.417
 T13  OAN  CAV   single    1.337  0.020  1.337
 T13  CAV  CAP   aromatic  1.398  0.020  1.398
 T13  CAV  CAK   aromatic  1.390  0.020  1.390
 T13  CAP  CAL   aromatic  1.372  0.020  1.372
 T13  CAP  FAD   single    1.339  0.020  1.339
 T13  CAL  CAO   aromatic  1.395  0.020  1.395
 T13  CAK  CAJ   aromatic  1.390  0.020  1.390
 T13  CAJ  CAO   aromatic  1.384  0.020  1.384
 T13  CAO  NAM   single    1.419  0.020  1.419
 T13  NAM  SAX   single    1.648  0.020  1.648
 T13  SAX  OAB   double    1.443  0.020  1.443
 T13  SAX  OAC   double    1.446  0.020  1.446
 T13  SAX  CAW   single    1.792  0.020  1.792
 T13  CAW  CAT   aromatic  1.389  0.020  1.389
 T13  CAW  CAU   aromatic  1.390  0.020  1.390
 T13  CAT  FAH   single    1.319  0.020  1.319
 T13  CAT  CAR   aromatic  1.385  0.020  1.385
 T13  CAR  FAF   single    1.325  0.020  1.325
 T13  CAR  CAQ   aromatic  1.380  0.020  1.380
 T13  CAQ  FAE   single    1.319  0.020  1.319
 T13  CAQ  CAS   aromatic  1.384  0.020  1.384
 T13  CAS  FAG   single    1.324  0.020  1.324
 T13  CAS  CAU   aromatic  1.378  0.020  1.378
 T13  CAU  FAI   single    1.326  0.020  1.326
 T13  CAA  HAA   single    0.970  0.020  1.090
 T13  CAA  HAAA  single    0.970  0.020  1.090
 T13  CAA  HAAB  single    0.970  0.020  1.090
 T13  CAL  HAL   single    0.930  0.020  1.080
 T13  CAK  HAK   single    0.930  0.020  1.080
 T13  CAJ  HAJ   single    0.930  0.020  1.080
 T13  NAM  HNAM  single    0.890  0.020  1.040

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
 T13  HAAB  CAA  HAAA  108.91  3.000
 T13  HAAB  CAA  HAA   108.98  3.000
 T13  HAAA  CAA  HAA   109.08  3.000
 T13  HAAB  CAA  OAN   106.34  3.000
 T13  HAAA  CAA  OAN   111.79  3.000
 T13  HAA   CAA  OAN   111.65  3.000
 T13  CAV   OAN  CAA   118.17  3.000
 T13  CAK   CAV  CAP   117.62  3.000
 T13  CAK   CAV  OAN   125.93  3.000
 T13  CAP   CAV  OAN   116.45  3.000
 T13  FAD   CAP  CAL   119.56  3.000
 T13  FAD   CAP  CAV   118.11  3.000
 T13  CAL   CAP  CAV   122.33  3.000
 T13  HAL   CAL  CAO   121.45  3.000
 T13  HAL   CAL  CAP   119.36  3.000
 T13  CAO   CAL  CAP   119.19  3.000
 T13  HAK   CAK  CAJ   118.42  3.000
 T13  HAK   CAK  CAV   120.78  3.000
 T13  CAJ   CAK  CAV   120.80  3.000
 T13  HAJ   CAJ  CAO   120.40  3.000
 T13  HAJ   CAJ  CAK   119.26  3.000
 T13  CAO   CAJ  CAK   120.34  3.000
 T13  NAM   CAO  CAJ   120.45  3.000
 T13  NAM   CAO  CAL   119.84  3.000
 T13  CAJ   CAO  CAL   119.72  3.000
 T13  HNAM  NAM  SAX   113.20  3.000
 T13  HNAM  NAM  CAO   116.39  3.000
 T13  SAX   NAM  CAO   118.78  3.000
 T13  CAW   SAX  OAC   108.05  3.000
 T13  CAW   SAX  OAB   107.50  3.000
 T13  OAC   SAX  OAB   120.55  3.000
 T13  CAW   SAX  NAM   104.36  3.000
 T13  OAC   SAX  NAM   106.94  3.000
 T13  OAB   SAX  NAM   108.31  3.000
 T13  CAU   CAW  CAT   118.22  3.000
 T13  CAU   CAW  SAX   118.32  3.000
 T13  CAT   CAW  SAX   123.46  3.000
 T13  CAR   CAT  FAH   117.06  3.000
 T13  CAR   CAT  CAW   120.52  3.000
 T13  FAH   CAT  CAW   122.42  3.000
 T13  CAQ   CAR  FAF   119.78  3.000
 T13  CAQ   CAR  CAT   120.23  3.000
 T13  FAF   CAR  CAT   119.99  3.000
 T13  CAS   CAQ  FAE   119.90  3.000
 T13  CAS   CAQ  CAR   120.07  3.000
 T13  FAE   CAQ  CAR   120.03  3.000
 T13  CAU   CAS  FAG   120.62  3.000
 T13  CAU   CAS  CAQ   119.28  3.000
 T13  FAG   CAS  CAQ   120.10  3.000
 T13  FAI   CAU  CAS   118.26  3.000
 T13  FAI   CAU  CAW   120.04  3.000
 T13  CAS   CAU  CAW   121.67  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
 T13  CONST_01  CAO  CAL  CAP  CAV    0.00   0.0  0
 T13  CONST_02  CAO  CAJ  CAK  CAV    0.00   0.0  0
 T13  CONST_03  CAJ  CAK  CAV  CAP    0.00   0.0  0
 T13  CONST_04  CAJ  CAO  CAL  CAP    0.00   0.0  0
 T13  CONST_05  CAK  CAV  CAP  CAL    0.00   0.0  0
 T13  CONST_06  CAK  CAJ  CAO  CAL    0.00   0.0  0
 T13  CONST_07  CAQ  CAR  CAT  CAW    0.00   0.0  0
 T13  CONST_08  CAQ  CAS  CAU  CAW    0.00   0.0  0
 T13  CONST_09  CAS  CAU  CAW  CAT    0.00   0.0  0
 T13  CONST_10  CAS  CAQ  CAR  CAT    0.00   0.0  0
 T13  CONST_11  CAU  CAW  CAT  CAR    0.00   0.0  0
 T13  CONST_12  CAU  CAS  CAQ  CAR    0.00   0.0  0
 T13  CONST_13  CAL  CAP  CAV  OAN  180.00   0.0  0
 T13  CONST_14  CAJ  CAK  CAV  OAN  180.00   0.0  0
 T13  CONST_15  NAM  CAO  CAL  CAP  180.00   0.0  0
 T13  CONST_16  CAK  CAV  CAP  FAD  180.00   0.0  0
 T13  CONST_17  CAO  CAL  CAP  FAD  180.00   0.0  0
 T13  CONST_18  NAM  CAO  CAJ  CAK  180.00   0.0  0
 T13  CONST_19  CAR  CAT  CAW  SAX  180.00   0.0  0
 T13  CONST_20  CAS  CAU  CAW  SAX  180.00   0.0  0
 T13  CONST_21  FAF  CAR  CAT  CAW  180.00   0.0  0
 T13  CONST_22  FAG  CAS  CAU  CAW  180.00   0.0  0
 T13  CONST_23  FAI  CAU  CAW  CAT  180.00   0.0  0
 T13  CONST_24  FAE  CAQ  CAR  CAT  180.00   0.0  0
 T13  CONST_25  CAU  CAW  CAT  FAH  180.00   0.0  0
 T13  CONST_26  CAQ  CAR  CAT  FAH  180.00   0.0  0
 T13  CONST_27  FAG  CAS  CAQ  CAR  180.00   0.0  0
 T13  CONST_28  CAS  CAQ  CAR  FAF  180.00   0.0  0
 T13  CONST_29  FAI  CAU  CAS  CAQ  180.00   0.0  0
 T13  CONST_30  CAU  CAS  CAQ  FAE  180.00   0.0  0
 T13  CONST_31  HAL  CAL  CAP  CAV  180.00   0.0  0
 T13  CONST_32  HAJ  CAJ  CAK  CAV  180.00   0.0  0
 T13  CONST_33  HAK  CAK  CAV  CAP  180.00   0.0  0
 T13  Var_01    CAP  CAV  OAN  CAA  177.79  30.0  2
 T13  Var_02    CAW  SAX  NAM  CAO  -53.97  30.0  3
 T13  Var_03    CAT  CAW  SAX  NAM  115.22  30.0  2
 T13  Var_04    HAA  CAA  OAN  CAV  -60.46  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
 T13  plan-1  OAN   0.020
 T13  plan-1  CAV   0.020
 T13  plan-1  CAP   0.020
 T13  plan-1  CAL   0.020
 T13  plan-1  FAD   0.020
 T13  plan-1  CAK   0.020
 T13  plan-1  CAJ   0.020
 T13  plan-1  CAO   0.020
 T13  plan-1  NAM   0.020
 T13  plan-1  HAL   0.020
 T13  plan-1  HAK   0.020
 T13  plan-1  HAJ   0.020
 T13  plan-2  SAX   0.020
 T13  plan-2  CAW   0.020
 T13  plan-2  CAT   0.020
 T13  plan-2  FAH   0.020
 T13  plan-2  CAR   0.020
 T13  plan-2  FAF   0.020
 T13  plan-2  CAQ   0.020
 T13  plan-2  FAE   0.020
 T13  plan-2  CAS   0.020
 T13  plan-2  FAG   0.020
 T13  plan-2  CAU   0.020
 T13  plan-2  FAI   0.020
 T13  plan-3  CAO   0.020
 T13  plan-3  NAM   0.020
 T13  plan-3  SAX   0.020
 T13  plan-3  HNAM  0.020

