# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:57:44 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
#
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
 QTJ  QTJ  4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide  ligand  28  19  .  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_QTJ
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
 QTJ  N1   N   NC2   0  -0.887  34.5500  28.1405  26.8054
 QTJ  C4   C   CR6   0   0.386  34.2194  30.3226  22.1880
 QTJ  C5   C   CR6   0   0.289  33.1081  30.9660  20.2131
 QTJ  C6   C   CR16  0  -0.278  32.1389  30.1021  19.7296
 QTJ  C7   C   CR16  0  -0.413  31.0467  30.6173  19.0486
 QTJ  C8   C   CR6   0   0.613  30.9404  31.9813  18.8704
 QTJ  C10  C   CR16  0  -0.253  33.0041  32.3370  20.0384
 QTJ  C1   C   CR6   0  -0.227  34.4124  29.9840  24.9206
 QTJ  C11  C   CR16  0  -0.332  33.1435  30.6608  23.0000
 QTJ  C12  C   CR16  0  -0.223  33.2460  30.4900  24.3729
 QTJ  C2   C   CR16  0  -0.205  35.4904  29.6443  24.1071
 QTJ  C3   C   CR16  0  -0.315  35.3942  29.8124  22.7429
 QTJ  C9   C   CR6   0  -0.223  31.9090  32.8441  19.3584
 QTJ  F1   F   F     0  -0.291  29.8931  32.4857  18.2178
 QTJ  O1   O   OS    0  -0.669  35.8915  30.2052  27.0907
 QTJ  O2   O   OS    0  -0.653  33.4099  30.4207  27.2919
 QTJ  S1   S   S     0   1.361  34.5629  29.7863  26.6659
 QTJ  CL1  CL  CL    0  -0.079  31.7373  34.5374  19.1097
 QTJ  H1   H   HNC2  0   0.419  34.9174  27.8403  27.7037
 QTJ  H2   H   HNC2  0   0.415  33.6310  27.7394  26.6491
 QTJ  H3   H   HCR6  0   0.295  32.2357  29.0344  19.8741
 QTJ  H4   H   HCR6  0   0.302  30.2798  29.9620  18.6577
 QTJ  H5   H   HCR6  0   0.309  33.7678  33.0023  20.4193
 QTJ  H6   H   HCR6  0   0.294  32.2251  31.0566  22.5893
 QTJ  H7   H   HCR6  0   0.289  32.4063  30.7571  24.9991
 QTJ  H8   H   HCR6  0   0.290  36.4046  29.2488  24.5288
 QTJ  H9   H   HCR6  0   0.288  36.2250  29.5522  22.1004
 QTJ  O3   O   O2    0  -0.502  34.2165  30.4554  20.8407

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
 QTJ  F1   C8   single    1.333  0.020  1.333
 QTJ  C7   C8   aromatic  1.380  0.020  1.380
 QTJ  C7   C6   aromatic  1.386  0.020  1.386
 QTJ  C8   C9   aromatic  1.386  0.020  1.386
 QTJ  C6   C5   aromatic  1.385  0.020  1.385
 QTJ  C9   CL1  single    1.720  0.020  1.720
 QTJ  C9   C10  aromatic  1.385  0.020  1.385
 QTJ  C5   C10  aromatic  1.386  0.020  1.386
 QTJ  C5   O3   single    1.372  0.020  1.372
 QTJ  O3   C4   single    1.354  0.020  1.354
 QTJ  C4   C3   aromatic  1.396  0.020  1.396
 QTJ  C4   C11  aromatic  1.390  0.020  1.390
 QTJ  C3   C2   aromatic  1.378  0.020  1.378
 QTJ  C11  C12  aromatic  1.387  0.020  1.387
 QTJ  C2   C1   aromatic  1.393  0.020  1.393
 QTJ  C12  C1   aromatic  1.384  0.020  1.384
 QTJ  C1   S1   single    1.763  0.020  1.763
 QTJ  S1   O1   double    1.456  0.020  1.456
 QTJ  S1   N1   single    1.652  0.020  1.652
 QTJ  S1   O2   double    1.457  0.020  1.457
 QTJ  N1   H1   single    0.890  0.020  1.040
 QTJ  N1   H2   single    0.890  0.020  1.040
 QTJ  C6   H3   single    0.930  0.020  1.080
 QTJ  C7   H4   single    0.930  0.020  1.080
 QTJ  C10  H5   single    0.930  0.020  1.080
 QTJ  C11  H6   single    0.930  0.020  1.080
 QTJ  C12  H7   single    0.930  0.020  1.080
 QTJ  C2   H8   single    0.930  0.020  1.080
 QTJ  C3   H9   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
 QTJ  H2   N1   H1   110.30  3.000
 QTJ  H2   N1   S1   112.82  3.000
 QTJ  H1   N1   S1   111.49  3.000
 QTJ  O3   C4   C3   115.68  3.000
 QTJ  C3   C4   C11  120.55  3.000
 QTJ  O3   C4   C11  123.77  3.000
 QTJ  O3   C5   C10  119.10  3.000
 QTJ  O3   C5   C6   119.51  3.000
 QTJ  C10  C5   C6   121.35  3.000
 QTJ  H3   C6   C7   120.19  3.000
 QTJ  H3   C6   C5   120.41  3.000
 QTJ  C7   C6   C5   119.40  3.000
 QTJ  H4   C7   C8   119.84  3.000
 QTJ  H4   C7   C6   120.72  3.000
 QTJ  C8   C7   C6   119.44  3.000
 QTJ  F1   C8   C9   119.07  3.000
 QTJ  C9   C8   C7   121.07  3.000
 QTJ  F1   C8   C7   119.86  3.000
 QTJ  H5   C10  C9   120.37  3.000
 QTJ  H5   C10  C5   120.72  3.000
 QTJ  C9   C10  C5   118.91  3.000
 QTJ  S1   C1   C2   119.01  3.000
 QTJ  S1   C1   C12  120.30  3.000
 QTJ  C2   C1   C12  120.68  3.000
 QTJ  H6   C11  C12  118.93  3.000
 QTJ  H6   C11  C4   121.66  3.000
 QTJ  C12  C11  C4   119.41  3.000
 QTJ  H7   C12  C11  119.05  3.000
 QTJ  H7   C12  C1   121.04  3.000
 QTJ  C11  C12  C1   119.92  3.000
 QTJ  H8   C2   C3   119.32  3.000
 QTJ  H8   C2   C1   121.05  3.000
 QTJ  C3   C2   C1   119.64  3.000
 QTJ  H9   C3   C2   120.33  3.000
 QTJ  H9   C3   C4   119.87  3.000
 QTJ  C2   C3   C4   119.80  3.000
 QTJ  CL1  C9   C10  120.68  3.000
 QTJ  C10  C9   C8   119.83  3.000
 QTJ  CL1  C9   C8   119.48  3.000
 QTJ  O2   S1   O1   118.12  3.000
 QTJ  O2   S1   C1   107.99  3.000
 QTJ  O1   S1   C1   109.53  3.000
 QTJ  O2   S1   N1   113.03  3.000
 QTJ  O1   S1   N1   105.61  3.000
 QTJ  C1   S1   N1   101.23  3.000
 QTJ  C5   O3   C4   119.56  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
 QTJ  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 QTJ  CONST_02  C1   C12  C11  C4      0.00   0.0  0
 QTJ  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 QTJ  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 QTJ  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 QTJ  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 QTJ  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 QTJ  CONST_08  C10  C5   C6   C7      0.00   0.0  0
 QTJ  CONST_09  C2   C3   C4   C11     0.00   0.0  0
 QTJ  CONST_10  C2   C1   C12  C11     0.00   0.0  0
 QTJ  CONST_11  C3   C4   C11  C12     0.00   0.0  0
 QTJ  CONST_12  C3   C2   C1   C12     0.00   0.0  0
 QTJ  CONST_13  CL1  C9   C10  C5    180.00   0.0  0
 QTJ  CONST_14  F1   C8   C7   C6    180.00   0.0  0
 QTJ  CONST_15  CL1  C9   C8   C7    180.00   0.0  0
 QTJ  CONST_16  O3   C5   C6   C7    180.00   0.0  0
 QTJ  CONST_17  F1   C8   C9   C10   180.00   0.0  0
 QTJ  CONST_18  S1   C1   C12  C11   180.00   0.0  0
 QTJ  CONST_19  O3   C4   C11  C12   180.00   0.0  0
 QTJ  CONST_20  O3   C4   C3   C2    180.00   0.0  0
 QTJ  CONST_21  S1   C1   C2   C3    180.00   0.0  0
 QTJ  CONST_22  O3   C5   C10  C9    180.00   0.0  0
 QTJ  CONST_23  H8   C2   C3   C4    180.00   0.0  0
 QTJ  CONST_24  H7   C12  C11  C4    180.00   0.0  0
 QTJ  CONST_25  H4   C7   C6   C5    180.00   0.0  0
 QTJ  CONST_26  H5   C10  C5   C6    180.00   0.0  0
 QTJ  CONST_27  H3   C6   C7   C8    180.00   0.0  0
 QTJ  CONST_28  H9   C3   C2   C1    180.00   0.0  0
 QTJ  CONST_29  H6   C11  C12  C1    180.00   0.0  0
 QTJ  Var_01    C6   C5   O3   C4    -93.38  30.0  3
 QTJ  Var_02    C3   C4   O3   C5   -179.15  30.0  2
 QTJ  Var_03    C2   C1   S1   N1    -70.80  30.0  3
 QTJ  Var_04    H1   N1   S1   C1    162.02  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
 QTJ  plan-1  C4   0.020
 QTJ  plan-1  C1   0.020
 QTJ  plan-1  C11  0.020
 QTJ  plan-1  C12  0.020
 QTJ  plan-1  C2   0.020
 QTJ  plan-1  C3   0.020
 QTJ  plan-1  S1   0.020
 QTJ  plan-1  H6   0.020
 QTJ  plan-1  H7   0.020
 QTJ  plan-1  H8   0.020
 QTJ  plan-1  H9   0.020
 QTJ  plan-1  O3   0.020
 QTJ  plan-2  C5   0.020
 QTJ  plan-2  C6   0.020
 QTJ  plan-2  C7   0.020
 QTJ  plan-2  C8   0.020
 QTJ  plan-2  C10  0.020
 QTJ  plan-2  C9   0.020
 QTJ  plan-2  F1   0.020
 QTJ  plan-2  CL1  0.020
 QTJ  plan-2  H3   0.020
 QTJ  plan-2  H4   0.020
 QTJ  plan-2  H5   0.020
 QTJ  plan-2  O3   0.020

