# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:38:37 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-fluoro-5-methylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(F)cc(c1)[S](N)(=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
 UR1  UR1  3-fluoro-5-methylbenzene-1-sulfonamide  ligand  20  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UR1
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
 UR1  C4  C  CR16  0  -0.415  5.2142  28.3505  -11.5776
 UR1  C5  C  CR6   0  -0.171  4.8054  27.0761  -11.9366
 UR1  C6  C  CR16  0  -0.287  5.3107  26.4214  -13.0495
 UR1  N   N  NC2   0  -0.887  2.2143  26.5819  -11.7817
 UR1  O   O  OS    0  -0.647  3.6148  26.8717   -9.6178
 UR1  C1  C  CR6   0   0.121  6.2641  27.0496  -13.8454
 UR1  C2  C  CR16  0  -0.438  6.6812  28.3343  -13.5046
 UR1  C3  C  CR6   0   0.566  6.1529  28.9540  -12.3901
 UR1  F   F  F     0  -0.307  6.5693  30.1879  -12.0786
 UR1  O1  O  OS    0  -0.662  3.7864  24.8143  -11.0282
 UR1  S   S  S     0   1.365  3.5934  26.2534  -10.9360
 UR1  H4  H  HCR6  0   0.303  4.8263  28.8606  -10.7064
 UR1  H5  H  HCR6  0   0.282  4.9727  25.4246  -13.3015
 UR1  H7  H  HNC2  0   0.422  1.4600  25.9540  -11.5179
 UR1  H6  H  HNC2  0   0.418  1.9144  27.5469  -11.6850
 UR1  H2  H  HCH3  0   0.261  7.7513  25.7920  -14.7338
 UR1  H1  H  HCH3  0   0.254  6.1590  25.6318  -15.4598
 UR1  H   H  HCH3  0   0.253  7.1522  27.0505  -15.8046
 UR1  H3  H  HCR6  0   0.287  7.4186  28.8514  -14.1063
 UR1  C   C  CH3   0  -0.718  6.8581  26.3462  -15.0281

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
 UR1  C   C1  single    1.499  0.020  1.499
 UR1  C1  C2  aromatic  1.393  0.020  1.393
 UR1  C2  C3  aromatic  1.380  0.020  1.380
 UR1  F   C3  single    1.339  0.020  1.339
 UR1  C3  C4  aromatic  1.380  0.020  1.380
 UR1  C4  C5  aromatic  1.386  0.020  1.386
 UR1  C6  C5  aromatic  1.387  0.020  1.387
 UR1  C1  C6  aromatic  1.392  0.020  1.392
 UR1  C5  S   single    1.774  0.020  1.774
 UR1  O   S   double    1.456  0.020  1.456
 UR1  S   O1  double    1.455  0.020  1.455
 UR1  N   S   single    1.651  0.020  1.651
 UR1  C4  H4  single    0.930  0.020  1.080
 UR1  C6  H5  single    0.930  0.020  1.080
 UR1  N   H7  single    0.890  0.020  1.040
 UR1  N   H6  single    0.890  0.020  1.040
 UR1  C   H2  single    0.970  0.020  1.090
 UR1  C   H1  single    0.970  0.020  1.090
 UR1  C   H   single    0.970  0.020  1.090
 UR1  C2  H3  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
 UR1  H4  C4  C3  120.78  3.000
 UR1  H4  C4  C5  122.46  3.000
 UR1  C3  C4  C5  116.76  3.000
 UR1  S   C5  C6  118.86  3.000
 UR1  S   C5  C4  118.81  3.000
 UR1  C6  C5  C4  122.32  3.000
 UR1  H5  C6  C1  119.77  3.000
 UR1  H5  C6  C5  120.53  3.000
 UR1  C1  C6  C5  119.70  3.000
 UR1  H6  N   H7  110.08  3.000
 UR1  H6  N   S   112.78  3.000
 UR1  H7  N   S   111.35  3.000
 UR1  C2  C1  C   120.48  3.000
 UR1  C2  C1  C6  118.78  3.000
 UR1  C   C1  C6  120.72  3.000
 UR1  H3  C2  C3  119.65  3.000
 UR1  H3  C2  C1  120.55  3.000
 UR1  C3  C2  C1  119.80  3.000
 UR1  F   C3  C2  118.86  3.000
 UR1  F   C3  C4  118.52  3.000
 UR1  C2  C3  C4  122.63  3.000
 UR1  O1  S   O   118.38  3.000
 UR1  O1  S   N   105.97  3.000
 UR1  O   S   N   113.05  3.000
 UR1  N   S   C5  100.92  3.000
 UR1  O1  S   C5  109.42  3.000
 UR1  O   S   C5  107.68  3.000
 UR1  H   C   H1  108.37  3.000
 UR1  H   C   H2  107.43  3.000
 UR1  H1  C   H2  107.40  3.000
 UR1  H   C   C1  111.49  3.000
 UR1  H1  C   C1  111.49  3.000
 UR1  H2  C   C1  110.48  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
 UR1  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 UR1  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 UR1  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 UR1  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 UR1  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 UR1  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 UR1  CONST_07  F   C3  C4  C5  180.00   0.0  0
 UR1  CONST_08  C   C1  C6  C5  180.00   0.0  0
 UR1  CONST_09  C3  C2  C1  C   180.00   0.0  0
 UR1  CONST_10  F   C3  C2  C1  180.00   0.0  0
 UR1  CONST_11  S   C5  C6  C1  180.00   0.0  0
 UR1  CONST_12  S   C5  C4  C3  180.00   0.0  0
 UR1  CONST_13  H3  C2  C3  C4  180.00   0.0  0
 UR1  CONST_14  H5  C6  C5  C4  180.00   0.0  0
 UR1  CONST_15  H4  C4  C5  C6  180.00   0.0  0
 UR1  Var_01    O   S   C5  C4  -21.68  30.0  2
 UR1  Var_02    H2  C   C1  C6  -89.89  30.0  2
 UR1  Var_03    H7  N   S   C5  162.27  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
 UR1  plan-1  C4  0.020
 UR1  plan-1  C5  0.020
 UR1  plan-1  C6  0.020
 UR1  plan-1  C1  0.020
 UR1  plan-1  C2  0.020
 UR1  plan-1  C3  0.020
 UR1  plan-1  F   0.020
 UR1  plan-1  S   0.020
 UR1  plan-1  H4  0.020
 UR1  plan-1  H5  0.020
 UR1  plan-1  H3  0.020
 UR1  plan-1  C   0.020

