# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:08:20 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-(difluoromethoxy)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccccc1OC(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
 LL0  LL0  "2-(difluoromethoxy)benzene-1-sulfonamide"
  ligand  21  14  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LL0
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
 LL0  N1  N  NC2   0  -0.890  74.7195  3.5999  54.5283
 LL0  C4  C  CR16  0  -0.236  70.2338  6.2840  54.3607
 LL0  C5  C  CR16  0  -0.302  70.4998  5.1529  55.1220
 LL0  C6  C  CR6   0   0.396  71.5777  4.3519  54.7901
 LL0  C7  C  CH1   0   0.649  71.1092  2.1541  55.4440
 LL0  S1  S  S     0   1.381  73.7172  3.6018  53.2263
 LL0  O1  O  OS    0  -0.648  74.4225  4.2517  52.1345
 LL0  O2  O  OS    0  -0.646  73.1364  2.2845  53.0236
 LL0  C1  C  CR6   0  -0.272  72.3901  4.6813  53.7095
 LL0  C2  C  CR16  0  -0.249  72.1301  5.8181  52.9608
 LL0  C3  C  CR16  0  -0.243  71.0449  6.6188  53.2880
 LL0  F1  F  F     0  -0.307  71.8624  1.1052  55.7995
 LL0  F2  F  F     0  -0.325  70.1072  2.2371  56.3502
 LL0  H1  H  HNC2  0   0.420  74.6317  2.7849  55.1229
 LL0  H2  H  HNC2  0   0.424  75.6827  3.8015  54.2873
 LL0  H3  H  HCR6  0   0.280  69.3889  6.9086  54.6174
 LL0  H4  H  HCR6  0   0.290  69.8786  4.9097  55.9736
 LL0  H5  H  HCH1  0   0.206  70.6791  2.0026  54.4523
 LL0  H6  H  HCR6  0   0.290  72.7626  6.0779  52.1236
 LL0  H7  H  HCR6  0   0.276  70.8386  7.5043  52.7029
 LL0  O3  O  O2    0  -0.495  71.9122  3.2543  55.5407

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
 LL0  O1  S1  double    1.453  0.020  1.453
 LL0  C2  C3  aromatic  1.388  0.020  1.388
 LL0  C2  C1  aromatic  1.386  0.020  1.386
 LL0  O2  S1  double    1.454  0.020  1.454
 LL0  S1  C1  single    1.778  0.020  1.778
 LL0  S1  N1  single    1.643  0.020  1.643
 LL0  C3  C4  aromatic  1.386  0.020  1.386
 LL0  C1  C6  aromatic  1.392  0.020  1.392
 LL0  C4  C5  aromatic  1.389  0.020  1.389
 LL0  C6  C5  aromatic  1.383  0.020  1.383
 LL0  C6  O3  single    1.371  0.020  1.371
 LL0  C7  F1  single    1.339  0.020  1.339
 LL0  C7  O3  single    1.366  0.020  1.366
 LL0  C7  F2  single    1.354  0.020  1.354
 LL0  N1  H1  single    0.890  0.020  1.040
 LL0  N1  H2  single    0.890  0.020  1.040
 LL0  C4  H3  single    0.930  0.020  1.080
 LL0  C5  H4  single    0.930  0.020  1.080
 LL0  C7  H5  single    0.970  0.020  1.090
 LL0  C2  H6  single    0.930  0.020  1.080
 LL0  C3  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
 LL0  H2  N1  H1  112.47  3.000
 LL0  H2  N1  S1  113.03  3.000
 LL0  H1  N1  S1  114.42  3.000
 LL0  H3  C4  C3  120.09  3.000
 LL0  H3  C4  C5  119.32  3.000
 LL0  C3  C4  C5  120.59  3.000
 LL0  H4  C5  C6  120.41  3.000
 LL0  H4  C5  C4  120.30  3.000
 LL0  C6  C5  C4  119.28  3.000
 LL0  O3  C6  C1  118.18  3.000
 LL0  O3  C6  C5  121.48  3.000
 LL0  C1  C6  C5  120.28  3.000
 LL0  H5  C7  F2  108.97  3.000
 LL0  H5  C7  F1  110.74  3.000
 LL0  F2  C7  F1  106.66  3.000
 LL0  H5  C7  O3  114.07  3.000
 LL0  F2  C7  O3  109.78  3.000
 LL0  F1  C7  O3  106.35  3.000
 LL0  C1  S1  O2  106.85  3.000
 LL0  C1  S1  O1  107.15  3.000
 LL0  O2  S1  O1  119.63  3.000
 LL0  C1  S1  N1  103.93  3.000
 LL0  O2  S1  N1  110.68  3.000
 LL0  O1  S1  N1  107.45  3.000
 LL0  C2  C1  S1  119.43  3.000
 LL0  S1  C1  C6  120.21  3.000
 LL0  C2  C1  C6  120.27  3.000
 LL0  H6  C2  C3  120.10  3.000
 LL0  H6  C2  C1  120.38  3.000
 LL0  C3  C2  C1  119.52  3.000
 LL0  H7  C3  C2  119.61  3.000
 LL0  H7  C3  C4  120.33  3.000
 LL0  C2  C3  C4  120.05  3.000
 LL0  C7  O3  C6  117.56  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
 LL0  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 LL0  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 LL0  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 LL0  CONST_04  C2  C1  C6  C5     0.00   0.0  0
 LL0  CONST_05  C3  C2  C1  C6     0.00   0.0  0
 LL0  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 LL0  CONST_07  O3  C6  C5  C4   180.00   0.0  0
 LL0  CONST_08  S1  C1  C6  C5   180.00   0.0  0
 LL0  CONST_09  C3  C2  C1  S1   180.00   0.0  0
 LL0  CONST_10  O3  C6  C1  C2   180.00   0.0  0
 LL0  CONST_11  H6  C2  C3  C4   180.00   0.0  0
 LL0  CONST_12  H7  C3  C4  C5   180.00   0.0  0
 LL0  CONST_13  H6  C2  C1  C6   180.00   0.0  0
 LL0  CONST_14  H3  C4  C5  C6   180.00   0.0  0
 LL0  CONST_15  H7  C3  C2  C1   180.00   0.0  0
 LL0  CONST_16  H4  C5  C6  C1   180.00   0.0  0
 LL0  CONST_17  H3  C4  C3  C2   180.00   0.0  0
 LL0  CONST_18  H4  C5  C4  C3   180.00   0.0  0
 LL0  Var_01    C2  C1  S1  N1   120.20  30.0  2
 LL0  Var_02    C6  C1  S1  N1   -63.01  30.0  2
 LL0  Var_03    C7  O3  C6  C5    73.37  30.0  2
 LL0  Var_04    O1  S1  C1  C6  -176.58  30.0  2
 LL0  Var_05    O2  S1  C1  C6    54.07  30.0  2
 LL0  Var_06    C1  C6  O3  C7  -109.48  30.0  2
 LL0  Var_07    C2  C1  S1  O1     6.63  30.0  2
 LL0  Var_08    C2  C1  S1  O2  -122.72  30.0  2
 LL0  Var_09    F1  C7  O3  C6   156.34  30.0  2
 LL0  Var_10    F2  C7  O3  C6   -88.64  30.0  2
 LL0  Var_11    H5  C7  O3  C6    33.98  30.0  2
 LL0  Var_12    H1  N1  S1  C1   100.76  30.0  3
 LL0  Var_13    H2  N1  S1  C1  -128.78  30.0  3
 LL0  Var_14    H1  N1  S1  O1  -145.88  30.0  3
 LL0  Var_15    H2  N1  S1  O1   -15.42  30.0  3
 LL0  Var_16    H1  N1  S1  O2   -13.63  30.0  3
 LL0  Var_17    H2  N1  S1  O2   116.84  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
 LL0  plan-1  C4  0.020
 LL0  plan-1  C5  0.020
 LL0  plan-1  C6  0.020
 LL0  plan-1  S1  0.020
 LL0  plan-1  C1  0.020
 LL0  plan-1  C2  0.020
 LL0  plan-1  C3  0.020
 LL0  plan-1  H3  0.020
 LL0  plan-1  H4  0.020
 LL0  plan-1  H6  0.020
 LL0  plan-1  H7  0.020
 LL0  plan-1  O3  0.020

