# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:36:35 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-fluoranyl-2-(methylsulfonylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O
#
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
 JOR  JOR  '5-fluoranyl-2-(methylsulfonylamino)benzoic acid'  ligand  22  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JOR
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
 JOR  CAA  C  CH3    0  -0.795  -2.1744  20.9971  5.7975
 JOR  SAO  S  S      0   1.317  -3.3388  22.0506  6.6215
 JOR  OAC  O  OS     0  -0.656  -2.6391  22.7285  7.7043
 JOR  OAD  O  OS     0  -0.672  -4.5380  21.2840  6.9301
 JOR  NAJ  N  NC1    0  -0.826  -3.7820  23.1185  5.4273
 JOR  CAM  C  CR6    0   0.207  -2.9855  24.2734  5.1857
 JOR  CAH  C  CR16   0  -0.221  -3.1015  25.3796  6.0238
 JOR  CAG  C  CR16   0  -0.436  -2.3485  26.5204  5.8086
 JOR  CAL  C  CR6    0   0.544  -1.4500  26.5112  4.7580
 JOR  FAF  F  F      0  -0.315  -0.7040  27.6054  4.5361
 JOR  CAI  C  CR16   0  -0.464  -1.2921  25.4191  3.9321
 JOR  CAN  C  CR6    0  -0.015  -2.0864  24.2888  4.1182
 JOR  CAK  C  C      0   0.379  -1.9457  23.1442  3.1170
 JOR  OAE  O  O      0  -0.590  -0.8085  22.6450  3.0395
 JOR  OAB  O  OC    -1  -0.572  -2.9613  22.8622  2.4647
 JOR  H1   H  HCH3   0   0.301  -1.8190  20.2678  6.5241
 JOR  H2   H  HCH3   0   0.289  -2.6748  20.4963  4.9726
 JOR  H3   H  HCH3   0   0.289  -1.3402  21.5859  5.4235
 JOR  H4   H  HNC1   0   0.417  -4.7866  23.2609  5.4241
 JOR  H5   H  HCR6   0   0.269  -3.7989  25.3519  6.8510
 JOR  H6   H  HCR6   0   0.277  -2.4491  27.3876  6.4474
 JOR  H7   H  HCR6   0   0.273  -0.5692  25.4549  3.1264

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
 JOR  OAE  CAK  deloc     1.244  0.020  1.244
 JOR  OAB  CAK  deloc     1.240  0.020  1.240
 JOR  CAK  CAN  single    1.527  0.020  1.527
 JOR  CAI  CAN  aromatic  1.394  0.020  1.394
 JOR  CAI  CAL  aromatic  1.378  0.020  1.378
 JOR  CAN  CAM  aromatic  1.396  0.020  1.396
 JOR  FAF  CAL  single    1.343  0.020  1.343
 JOR  CAL  CAG  aromatic  1.382  0.020  1.382
 JOR  CAM  NAJ  single    1.424  0.020  1.424
 JOR  CAM  CAH  aromatic  1.393  0.020  1.393
 JOR  NAJ  SAO  single    1.662  0.020  1.662
 JOR  CAG  CAH  aromatic  1.384  0.020  1.384
 JOR  CAA  SAO  single    1.773  0.020  1.773
 JOR  OAD  SAO  double    1.456  0.020  1.456
 JOR  SAO  OAC  double    1.457  0.020  1.457
 JOR  CAA  H1   single    0.970  0.020  1.090
 JOR  CAA  H2   single    0.970  0.020  1.090
 JOR  CAA  H3   single    0.970  0.020  1.090
 JOR  NAJ  H4   single    0.890  0.020  1.040
 JOR  CAH  H5   single    0.930  0.020  1.080
 JOR  CAG  H6   single    0.930  0.020  1.080
 JOR  CAI  H7   single    0.930  0.020  1.080

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
 JOR  H3   CAA  H2   109.98  3.000
 JOR  H3   CAA  H1   109.98  3.000
 JOR  H2   CAA  H1   110.36  3.000
 JOR  H3   CAA  SAO  109.99  3.000
 JOR  H2   CAA  SAO  108.91  3.000
 JOR  H1   CAA  SAO  107.58  3.000
 JOR  NAJ  SAO  OAD  105.71  3.000
 JOR  OAD  SAO  OAC  118.88  3.000
 JOR  NAJ  SAO  OAC  111.30  3.000
 JOR  OAC  SAO  CAA  107.85  3.000
 JOR  OAD  SAO  CAA  109.05  3.000
 JOR  NAJ  SAO  CAA  102.88  3.000
 JOR  H4   NAJ  CAM  116.08  3.000
 JOR  H4   NAJ  SAO  110.89  3.000
 JOR  CAM  NAJ  SAO  119.60  3.000
 JOR  CAN  CAM  CAH  120.34  3.000
 JOR  CAH  CAM  NAJ  119.71  3.000
 JOR  CAN  CAM  NAJ  119.95  3.000
 JOR  H5   CAH  CAG  119.38  3.000
 JOR  H5   CAH  CAM  119.56  3.000
 JOR  CAG  CAH  CAM  121.06  3.000
 JOR  H6   CAG  CAL  120.97  3.000
 JOR  H6   CAG  CAH  121.22  3.000
 JOR  CAL  CAG  CAH  117.80  3.000
 JOR  CAI  CAL  FAF  118.89  3.000
 JOR  FAF  CAL  CAG  118.76  3.000
 JOR  CAI  CAL  CAG  122.35  3.000
 JOR  H7   CAI  CAN  120.43  3.000
 JOR  H7   CAI  CAL  119.74  3.000
 JOR  CAN  CAI  CAL  119.82  3.000
 JOR  CAK  CAN  CAI  117.88  3.000
 JOR  CAI  CAN  CAM  118.56  3.000
 JOR  CAK  CAN  CAM  123.54  3.000
 JOR  OAB  CAK  OAE  128.66  3.000
 JOR  OAB  CAK  CAN  116.11  3.000
 JOR  OAE  CAK  CAN  115.19  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
 JOR  CONST_01  CAL  CAI  CAN  CAM     0.00   0.0  0
 JOR  CONST_02  CAL  CAG  CAH  CAM     0.00   0.0  0
 JOR  CONST_03  CAI  CAN  CAM  CAH     0.00   0.0  0
 JOR  CONST_04  CAI  CAL  CAG  CAH     0.00   0.0  0
 JOR  CONST_05  CAN  CAI  CAL  CAG     0.00   0.0  0
 JOR  CONST_06  CAN  CAM  CAH  CAG     0.00   0.0  0
 JOR  CONST_07  CAI  CAN  CAM  NAJ   180.00   0.0  0
 JOR  CONST_08  CAG  CAH  CAM  NAJ   180.00   0.0  0
 JOR  CONST_09  CAK  CAN  CAM  CAH   180.00   0.0  0
 JOR  CONST_10  FAF  CAL  CAG  CAH   180.00   0.0  0
 JOR  CONST_11  CAK  CAN  CAI  CAL   180.00   0.0  0
 JOR  CONST_12  CAN  CAI  CAL  FAF   180.00   0.0  0
 JOR  CONST_13  H7   CAI  CAN  CAM   180.00   0.0  0
 JOR  CONST_14  H6   CAG  CAH  CAM   180.00   0.0  0
 JOR  CONST_15  H5   CAH  CAG  CAL   180.00   0.0  0
 JOR  Var_01    OAE  CAK  CAN  CAM  -121.74  30.0  3
 JOR  Var_02    CAM  NAJ  SAO  CAA   -84.96  30.0  2
 JOR  Var_03    H1   CAA  SAO  OAC    61.45  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
 JOR  plan-1  NAJ  0.020
 JOR  plan-1  CAM  0.020
 JOR  plan-1  CAH  0.020
 JOR  plan-1  CAG  0.020
 JOR  plan-1  CAL  0.020
 JOR  plan-1  FAF  0.020
 JOR  plan-1  CAI  0.020
 JOR  plan-1  CAN  0.020
 JOR  plan-1  CAK  0.020
 JOR  plan-1  H5   0.020
 JOR  plan-1  H6   0.020
 JOR  plan-1  H7   0.020
 JOR  plan-2  SAO  0.020
 JOR  plan-2  NAJ  0.020
 JOR  plan-2  CAM  0.020
 JOR  plan-2  H4   0.020
 JOR  plan-3  CAN  0.020
 JOR  plan-3  CAK  0.020
 JOR  plan-3  OAE  0.020
 JOR  plan-3  OAB  0.020

