# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:40:53 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(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
 2QJ  2QJ  (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide  ligand  39  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2QJ
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
 2QJ  C1   C   CH3   0  -0.672   6.3185   0.8730   0.3601
 2QJ  C2   C   CT    0  -0.100   5.4054  -0.3367   0.1803
 2QJ  C3   C   C     0   0.533   4.0734   0.1637  -0.4207
 2QJ  O4   O   O     0  -0.424   3.9462   0.3675  -1.6069
 2QJ  N5   N   NH1   0  -0.745   3.1251   0.3903   0.5229
 2QJ  C6   C   CR6   0   0.483   1.8372   0.8706   0.3418
 2QJ  C7   C   CR16  0  -0.300   1.4193   1.5381  -0.8121
 2QJ  C8   C   CR16  0  -0.217   0.1245   2.0072  -0.9272
 2QJ  C9   C   CR6   0  -0.197  -0.7729   1.8156   0.1111
 2QJ  C10  C   CR16  0  -0.184  -0.3868   1.1714   1.2759
 2QJ  C11  C   CR6   0  -0.125   0.9074   0.7041   1.3800
 2QJ  CL1  CL  CL    0  -0.086   1.3768  -0.1015   2.8363
 2QJ  S13  S   S     0   1.230  -2.4347   2.4058  -0.0404
 2QJ  O14  O   OS    0  -0.641  -2.9693   2.5981   1.3023
 2QJ  O15  O   OS    0  -0.640  -2.4356   3.5072  -0.9946
 2QJ  C16  C   CR6   0  -0.161  -3.2981   1.0422  -0.7853
 2QJ  C17  C   CR16  0  -0.230  -3.3168   0.9276  -2.1677
 2QJ  C18  C   CR16  0  -0.235  -3.9843  -0.1455  -2.7364
 2QJ  C19  C   CR16  0  -0.209  -4.6249  -1.0828  -1.9385
 2QJ  C20  C   CR6   0  -0.096  -4.5952  -0.9372  -0.5584
 2QJ  C21  C   CR16  0  -0.214  -3.9356   0.1255   0.0387
 2QJ  BR2  BR  BR    0  -0.015  -5.4740  -2.2007   0.5271
 2QJ  C23  C   CT    0   1.014   6.0406  -1.3633  -0.7741
 2QJ  F24  F   F     0  -0.307   5.1818  -2.3566  -1.0467
 2QJ  F25  F   F     0  -0.292   6.4303  -0.8363  -1.9313
 2QJ  F26  F   F     0  -0.299   7.1166  -1.9196  -0.2125
 2QJ  O27  O   OH1   0  -0.649   5.2339  -0.9206   1.4403
 2QJ  H1   H   HCH3  0   0.271   5.8578   1.5744   1.0547
 2QJ  H2   H   HCH3  0   0.272   7.2812   0.5725   0.7727
 2QJ  H3   H   HCH3  0   0.265   6.4866   1.3926  -0.5805
 2QJ  H4   H   HNH1  0   0.412   3.3827   0.1372   1.4676
 2QJ  H5   H   HCR6  0   0.307   2.1077   1.7051  -1.6233
 2QJ  H6   H   HCR6  0   0.294  -0.1658   2.5291  -1.8284
 2QJ  H7   H   HCR6  0   0.309  -1.0752   1.0311   2.0980
 2QJ  H8   H   HCR6  0   0.292  -2.8268   1.6568  -2.7982
 2QJ  H9   H   HCR6  0   0.288  -4.0122  -0.2541  -3.8117
 2QJ  H10  H   HCR6  0   0.296  -5.1415  -1.9146  -2.3976
 2QJ  H11  H   HCR6  0   0.305  -3.9232   0.2402   1.1141
 2QJ  H12  H   HOH1  0   0.470   4.7457  -1.7526   1.3853

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
 2QJ  C18  C17  aromatic  1.386  0.020  1.386
 2QJ  C18  C19  aromatic  1.388  0.020  1.388
 2QJ  CL1  C11  single    1.729  0.020  1.729
 2QJ  C17  C16  aromatic  1.387  0.020  1.387
 2QJ  O14  S13  double    1.458  0.020  1.458
 2QJ  C19  C20  aromatic  1.388  0.020  1.388
 2QJ  C10  C11  aromatic  1.380  0.020  1.380
 2QJ  C10  C9   aromatic  1.386  0.020  1.386
 2QJ  C16  S13  single    1.778  0.020  1.778
 2QJ  C16  C21  aromatic  1.388  0.020  1.388
 2QJ  C11  C6   aromatic  1.404  0.020  1.404
 2QJ  C20  C21  aromatic  1.386  0.020  1.386
 2QJ  C20  BR2  single    1.883  0.020  1.883
 2QJ  S13  C9   single    1.770  0.020  1.770
 2QJ  S13  O15  double    1.457  0.020  1.457
 2QJ  F25  C23  single    1.330  0.020  1.330
 2QJ  C9   C8   aromatic  1.386  0.020  1.386
 2QJ  C6   N5   single    1.386  0.020  1.386
 2QJ  C6   C7   aromatic  1.397  0.020  1.397
 2QJ  N5   C3   single    1.357  0.020  1.357
 2QJ  F24  C23  single    1.341  0.020  1.341
 2QJ  C23  F26  single    1.335  0.020  1.335
 2QJ  C23  C2   single    1.539  0.020  1.539
 2QJ  O27  C2   single    1.399  0.020  1.399
 2QJ  C8   C7   aromatic  1.382  0.020  1.382
 2QJ  C3   C2   single    1.545  0.020  1.545
 2QJ  C3   O4   double    1.210  0.020  1.210
 2QJ  C2   C1   single    1.526  0.020  1.526
 2QJ  C1   H1   single    0.970  0.020  1.090
 2QJ  C1   H2   single    0.970  0.020  1.090
 2QJ  C1   H3   single    0.970  0.020  1.090
 2QJ  N5   H4   single    0.860  0.020  1.020
 2QJ  C7   H5   single    0.930  0.020  1.080
 2QJ  C8   H6   single    0.930  0.020  1.080
 2QJ  C10  H7   single    0.930  0.020  1.080
 2QJ  C17  H8   single    0.930  0.020  1.080
 2QJ  C18  H9   single    0.930  0.020  1.080
 2QJ  C19  H10  single    0.930  0.020  1.080
 2QJ  C21  H11  single    0.930  0.020  1.080
 2QJ  O27  H12  single    0.850  0.020  0.980

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
 2QJ  H3   C1   H2   108.83  3.000
 2QJ  H3   C1   H1   108.02  3.000
 2QJ  H2   C1   H1   108.05  3.000
 2QJ  H3   C1   C2   111.66  3.000
 2QJ  H2   C1   C2   110.76  3.000
 2QJ  H1   C1   C2   109.41  3.000
 2QJ  O27  C2   C23  109.31  3.000
 2QJ  O27  C2   C3   112.32  3.000
 2QJ  C23  C2   C3   109.31  3.000
 2QJ  C3   C2   C1   107.76  3.000
 2QJ  O27  C2   C1   107.34  3.000
 2QJ  C23  C2   C1   110.79  3.000
 2QJ  N5   C3   O4   125.45  3.000
 2QJ  O4   C3   C2   121.77  3.000
 2QJ  N5   C3   C2   112.72  3.000
 2QJ  H4   N5   C6   116.44  3.000
 2QJ  H4   N5   C3   115.45  3.000
 2QJ  C6   N5   C3   128.05  3.000
 2QJ  C11  C6   C7   118.00  3.000
 2QJ  C7   C6   N5   123.46  3.000
 2QJ  C11  C6   N5   118.53  3.000
 2QJ  H5   C7   C8   118.92  3.000
 2QJ  H5   C7   C6   120.33  3.000
 2QJ  C8   C7   C6   120.75  3.000
 2QJ  H6   C8   C9   121.16  3.000
 2QJ  H6   C8   C7   119.00  3.000
 2QJ  C9   C8   C7   119.83  3.000
 2QJ  S13  C9   C10  119.24  3.000
 2QJ  S13  C9   C8   119.86  3.000
 2QJ  C10  C9   C8   120.90  3.000
 2QJ  H7   C10  C11  119.72  3.000
 2QJ  H7   C10  C9   121.46  3.000
 2QJ  C11  C10  C9   118.82  3.000
 2QJ  CL1  C11  C10  118.42  3.000
 2QJ  C10  C11  C6   121.69  3.000
 2QJ  CL1  C11  C6   119.89  3.000
 2QJ  C16  S13  O15  107.77  3.000
 2QJ  O15  S13  O14  120.20  3.000
 2QJ  C16  S13  O14  108.00  3.000
 2QJ  O15  S13  C9   107.98  3.000
 2QJ  C16  S13  C9   103.66  3.000
 2QJ  O14  S13  C9   108.03  3.000
 2QJ  C21  C16  C17  122.07  3.000
 2QJ  C21  C16  S13  118.75  3.000
 2QJ  C17  C16  S13  119.17  3.000
 2QJ  H8   C17  C18  120.08  3.000
 2QJ  H8   C17  C16  121.28  3.000
 2QJ  C18  C17  C16  118.64  3.000
 2QJ  H9   C18  C19  119.48  3.000
 2QJ  H9   C18  C17  119.89  3.000
 2QJ  C19  C18  C17  120.63  3.000
 2QJ  H10  C19  C20  120.86  3.000
 2QJ  H10  C19  C18  119.74  3.000
 2QJ  C20  C19  C18  119.40  3.000
 2QJ  BR2  C20  C21  119.22  3.000
 2QJ  BR2  C20  C19  119.52  3.000
 2QJ  C21  C20  C19  121.26  3.000
 2QJ  H11  C21  C20  121.00  3.000
 2QJ  H11  C21  C16  121.01  3.000
 2QJ  C20  C21  C16  117.99  3.000
 2QJ  F26  C23  F25  107.15  3.000
 2QJ  F26  C23  F24  107.04  3.000
 2QJ  F25  C23  F24  107.71  3.000
 2QJ  F26  C23  C2   110.47  3.000
 2QJ  F24  C23  C2   110.85  3.000
 2QJ  F25  C23  C2   113.34  3.000
 2QJ  H12  O27  C2   111.72  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
 2QJ  CONST_01  C9   C10  C11  C6     0.00   0.0  0
 2QJ  CONST_02  C9   C8   C7   C6     0.00   0.0  0
 2QJ  CONST_03  C10  C11  C6   C7     0.00   0.0  0
 2QJ  CONST_04  C10  C9   C8   C7     0.00   0.0  0
 2QJ  CONST_05  C11  C10  C9   C8     0.00   0.0  0
 2QJ  CONST_06  C11  C6   C7   C8     0.00   0.0  0
 2QJ  CONST_07  C19  C18  C17  C16    0.00   0.0  0
 2QJ  CONST_08  C19  C20  C21  C16    0.00   0.0  0
 2QJ  CONST_09  C20  C19  C18  C17    0.00   0.0  0
 2QJ  CONST_10  C20  C21  C16  C17    0.00   0.0  0
 2QJ  CONST_11  C21  C16  C17  C18    0.00   0.0  0
 2QJ  CONST_12  C21  C20  C19  C18    0.00   0.0  0
 2QJ  CONST_13  C10  C11  C6   N5   180.00   0.0  0
 2QJ  CONST_14  C8   C7   C6   N5   180.00   0.0  0
 2QJ  CONST_15  CL1  C11  C6   C7   180.00   0.0  0
 2QJ  CONST_16  S13  C9   C8   C7   180.00   0.0  0
 2QJ  CONST_17  CL1  C11  C10  C9   180.00   0.0  0
 2QJ  CONST_18  S13  C9   C10  C11  180.00   0.0  0
 2QJ  CONST_19  C18  C17  C16  S13  180.00   0.0  0
 2QJ  CONST_20  C20  C21  C16  S13  180.00   0.0  0
 2QJ  CONST_21  BR2  C20  C21  C16  180.00   0.0  0
 2QJ  CONST_22  BR2  C20  C19  C18  180.00   0.0  0
 2QJ  CONST_23  H7   C10  C11  C6   180.00   0.0  0
 2QJ  CONST_24  H6   C8   C7   C6   180.00   0.0  0
 2QJ  CONST_25  H5   C7   C8   C9   180.00   0.0  0
 2QJ  CONST_26  H9   C18  C17  C16  180.00   0.0  0
 2QJ  CONST_27  H10  C19  C18  C17  180.00   0.0  0
 2QJ  CONST_28  H11  C21  C16  C17  180.00   0.0  0
 2QJ  CONST_29  H8   C17  C18  C19  180.00   0.0  0
 2QJ  CONST_32  H4   N5   C6   C7   180.00   0.0  0
 2QJ  CONST_33  C6   N5   C3   C2   180.00   0.0  0
 2QJ  CONST_34  C6   N5   C3   O4     0.00   0.0  0
 2QJ  Var_01    C16  S13  C9   C8    89.26  30.0  2
 2QJ  Var_02    C17  C16  S13  C9   -86.98  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2QJ  chir_01  C2  O27  C3  C1  negativ

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
 2QJ  plan-1  N5   0.020
 2QJ  plan-1  C6   0.020
 2QJ  plan-1  C7   0.020
 2QJ  plan-1  C8   0.020
 2QJ  plan-1  C9   0.020
 2QJ  plan-1  C10  0.020
 2QJ  plan-1  C11  0.020
 2QJ  plan-1  CL1  0.020
 2QJ  plan-1  S13  0.020
 2QJ  plan-1  H5   0.020
 2QJ  plan-1  H6   0.020
 2QJ  plan-1  H7   0.020
 2QJ  plan-2  S13  0.020
 2QJ  plan-2  C16  0.020
 2QJ  plan-2  C17  0.020
 2QJ  plan-2  C18  0.020
 2QJ  plan-2  C19  0.020
 2QJ  plan-2  C20  0.020
 2QJ  plan-2  C21  0.020
 2QJ  plan-2  BR2  0.020
 2QJ  plan-2  H8   0.020
 2QJ  plan-2  H9   0.020
 2QJ  plan-2  H10  0.020
 2QJ  plan-2  H11  0.020
 2QJ  plan-3  C2   0.020
 2QJ  plan-3  C3   0.020
 2QJ  plan-3  O4   0.020
 2QJ  plan-3  N5   0.020
 2QJ  plan-3  C6   0.020
 2QJ  plan-3  H4   0.020

