# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:33:33 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)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
 3OQ  3OQ  3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile  ligand  42  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_3OQ
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
 3OQ  C4   C  CR6   0   0.047   4.3936   1.9450  -0.3965
 3OQ  C5   C  CSP   0   0.066   5.3580   2.9505  -0.0789
 3OQ  C7   C  CR16  0  -0.288   3.9249   1.1045   0.6070
 3OQ  C8   C  CR6   0   0.204   2.9874   0.1128   0.3402
 3OQ  C10  C  CH2   0   0.014   3.5763  -1.8892   1.6888
 3OQ  C15  C  CR6   0  -0.187  -0.1870  -0.6723  -0.7849
 3OQ  C17  C  CR16  0  -0.273  -1.9650   0.9239  -0.7782
 3OQ  C21  C  CH3   0  -0.677  -3.9534   2.1568   1.0703
 3OQ  C22  C  CT    0   1.001  -5.0686   0.3601  -0.3011
 3OQ  C26  C  CR16  0  -0.305  -2.0511  -0.9773   0.6780
 3OQ  F23  F  F     0  -0.305  -5.1279  -0.9546  -0.5592
 3OQ  F24  F  F     0  -0.297  -4.8447   0.9796  -1.4631
 3OQ  F25  F  F     0  -0.300  -6.2801   0.7314   0.1169
 3OQ  C19  C  CT    0  -0.023  -3.9825   0.6649   0.7487
 3OQ  O20  O  OH1   0  -0.651  -4.3406   0.0196   1.9383
 3OQ  C18  C  CR6   0   0.105  -2.6357   0.1906   0.2030
 3OQ  C27  C  CR16  0  -0.225  -0.8316  -1.4194   0.1849
 3OQ  C16  C  CR16  0  -0.191  -0.7490   0.4977  -1.2774
 3OQ  O13  O  OS    0  -0.635   1.6889  -2.5166  -0.8761
 3OQ  O14  O  OS    0  -0.635   1.2197  -1.1518  -2.9313
 3OQ  C1   C  CR6   0  -0.242   2.5352   0.0015  -0.9795
 3OQ  C2   C  CR16  0  -0.227   2.9982   0.8410  -1.9863
 3OQ  C3   C  CR16  0  -0.240   3.9317   1.8189  -1.7018
 3OQ  N6   N  NS    0  -0.234   6.1360   3.7606   0.1737
 3OQ  C9   C  CH2   0  -0.600   2.5728  -0.7656   1.4898
 3OQ  F11  F  F     0  -0.373   3.1788  -2.6680   2.7705
 3OQ  H1   H  HCR6  0   0.295   4.2931   1.2230   1.6181
 3OQ  H2   H  HCH2  0   0.220   3.6342  -2.5270   0.8082
 3OQ  H3   H  HCH2  0   0.214   4.5690  -1.4901   1.9031
 3OQ  H4   H  HCR6  0   0.279  -2.3755   1.8450  -1.1659
 3OQ  H5   H  HCH3  0   0.254  -3.7477   2.7697   0.1967
 3OQ  H6   H  HCH3  0   0.266  -4.9021   2.4801   1.4964
 3OQ  H7   H  HCH3  0   0.268  -3.1696   2.3454   1.8025
 3OQ  H8   H  HCR6  0   0.268  -2.5190  -1.5733   1.4487
 3OQ  H9   H  HOH1  0   0.464  -4.4294  -0.9328   1.8149
 3OQ  H10  H  HCR6  0   0.294  -0.4070  -2.3399   0.5618
 3OQ  H11  H  HCR6  0   0.293  -0.2528   1.0864  -2.0381
 3OQ  H12  H  HCR6  0   0.304   2.6367   0.7412  -2.9993
 3OQ  H13  H  HCR6  0   0.298   4.2921   2.4725  -2.4832
 3OQ  H14  H  HCH2  0   0.285   2.5376  -0.1539   2.3929
 3OQ  H15  H  HCH2  0   0.265   1.5773  -1.1830   1.3591
 3OQ  S12  S  S     0   1.205   1.3410  -1.2368  -1.4809

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
 3OQ  O20  C19  single    1.400  0.020  1.400
 3OQ  C21  C19  single    1.526  0.020  1.526
 3OQ  C19  C18  single    1.529  0.020  1.529
 3OQ  C19  C22  single    1.541  0.020  1.541
 3OQ  F23  C22  single    1.341  0.020  1.341
 3OQ  C26  C18  aromatic  1.390  0.020  1.390
 3OQ  C26  C27  aromatic  1.388  0.020  1.388
 3OQ  C18  C17  aromatic  1.397  0.020  1.397
 3OQ  C22  F24  single    1.336  0.020  1.336
 3OQ  C22  F25  single    1.334  0.020  1.334
 3OQ  C27  C15  aromatic  1.383  0.020  1.383
 3OQ  C17  C16  aromatic  1.382  0.020  1.382
 3OQ  O14  S12  double    1.458  0.020  1.458
 3OQ  C15  C16  aromatic  1.388  0.020  1.388
 3OQ  C15  S12  single    1.771  0.020  1.771
 3OQ  S12  C1   single    1.792  0.020  1.792
 3OQ  S12  O13  double    1.458  0.020  1.458
 3OQ  C2   C1   aromatic  1.390  0.020  1.390
 3OQ  C2   C3   aromatic  1.382  0.020  1.382
 3OQ  C1   C8   aromatic  1.399  0.020  1.399
 3OQ  C3   C4   aromatic  1.390  0.020  1.390
 3OQ  C8   C9   single    1.505  0.020  1.505
 3OQ  C8   C7   aromatic  1.391  0.020  1.391
 3OQ  C4   C7   aromatic  1.390  0.020  1.390
 3OQ  C4   C5   single    1.429  0.020  1.429
 3OQ  C10  C9   single    1.520  0.020  1.520
 3OQ  C10  F11  single    1.391  0.020  1.391
 3OQ  C5   N6   triple    1.151  0.020  1.151
 3OQ  C7   H1   single    0.930  0.020  1.080
 3OQ  C10  H2   single    0.970  0.020  1.090
 3OQ  C10  H3   single    0.970  0.020  1.090
 3OQ  C17  H4   single    0.930  0.020  1.080
 3OQ  C21  H5   single    0.970  0.020  1.090
 3OQ  C21  H6   single    0.970  0.020  1.090
 3OQ  C21  H7   single    0.970  0.020  1.090
 3OQ  C26  H8   single    0.930  0.020  1.080
 3OQ  O20  H9   single    0.850  0.020  0.980
 3OQ  C27  H10  single    0.930  0.020  1.080
 3OQ  C16  H11  single    0.930  0.020  1.080
 3OQ  C2   H12  single    0.930  0.020  1.080
 3OQ  C3   H13  single    0.930  0.020  1.080
 3OQ  C9   H14  single    0.970  0.020  1.090
 3OQ  C9   H15  single    0.970  0.020  1.090

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
 3OQ  C3   C4   C7   120.71  3.000
 3OQ  C7   C4   C5   119.50  3.000
 3OQ  C3   C4   C5   119.78  3.000
 3OQ  N6   C5   C4   180.00  3.000
 3OQ  H1   C7   C8   119.11  3.000
 3OQ  H1   C7   C4   119.56  3.000
 3OQ  C8   C7   C4   121.33  3.000
 3OQ  C9   C8   C1   125.79  3.000
 3OQ  C9   C8   C7   117.10  3.000
 3OQ  C1   C8   C7   117.09  3.000
 3OQ  H3   C10  H2   108.95  3.000
 3OQ  H3   C10  F11  108.18  3.000
 3OQ  H2   C10  F11  108.43  3.000
 3OQ  H3   C10  C9   110.86  3.000
 3OQ  H2   C10  C9   111.24  3.000
 3OQ  F11  C10  C9   109.09  3.000
 3OQ  S12  C15  C16  118.58  3.000
 3OQ  S12  C15  C27  120.35  3.000
 3OQ  C16  C15  C27  121.01  3.000
 3OQ  H4   C17  C16  117.88  3.000
 3OQ  H4   C17  C18  121.16  3.000
 3OQ  C16  C17  C18  120.96  3.000
 3OQ  H7   C21  H6   108.21  3.000
 3OQ  H7   C21  H5   107.85  3.000
 3OQ  H6   C21  H5   108.18  3.000
 3OQ  H7   C21  C19  108.94  3.000
 3OQ  H6   C21  C19  110.85  3.000
 3OQ  H5   C21  C19  112.67  3.000
 3OQ  C19  C22  F25  111.80  3.000
 3OQ  F25  C22  F24  107.20  3.000
 3OQ  C19  C22  F24  112.51  3.000
 3OQ  F25  C22  F23  107.03  3.000
 3OQ  F24  C22  F23  107.14  3.000
 3OQ  C19  C22  F23  110.87  3.000
 3OQ  H8   C26  C27  117.27  3.000
 3OQ  H8   C26  C18  121.67  3.000
 3OQ  C27  C26  C18  121.06  3.000
 3OQ  C18  C19  O20  112.69  3.000
 3OQ  C18  C19  C22  108.44  3.000
 3OQ  O20  C19  C22  107.91  3.000
 3OQ  C22  C19  C21  110.50  3.000
 3OQ  C18  C19  C21  111.20  3.000
 3OQ  O20  C19  C21  106.04  3.000
 3OQ  H9   O20  C19  111.72  3.000
 3OQ  C19  C18  C26  120.62  3.000
 3OQ  C26  C18  C17  118.65  3.000
 3OQ  C19  C18  C17  120.73  3.000
 3OQ  H10  C27  C26  119.49  3.000
 3OQ  H10  C27  C15  121.40  3.000
 3OQ  C26  C27  C15  119.11  3.000
 3OQ  H11  C16  C17  119.31  3.000
 3OQ  H11  C16  C15  121.47  3.000
 3OQ  C17  C16  C15  119.21  3.000
 3OQ  C2   C1   S12  115.89  3.000
 3OQ  C2   C1   C8   121.82  3.000
 3OQ  S12  C1   C8   122.28  3.000
 3OQ  H12  C2   C3   118.99  3.000
 3OQ  H12  C2   C1   120.79  3.000
 3OQ  C3   C2   C1   120.22  3.000
 3OQ  H13  C3   C2   120.30  3.000
 3OQ  H13  C3   C4   120.88  3.000
 3OQ  C2   C3   C4   118.82  3.000
 3OQ  H15  C9   H14  106.56  3.000
 3OQ  H15  C9   C10  109.67  3.000
 3OQ  H14  C9   C10  109.11  3.000
 3OQ  H15  C9   C8   112.61  3.000
 3OQ  H14  C9   C8   108.29  3.000
 3OQ  C10  C9   C8   110.47  3.000
 3OQ  C1   S12  O14  107.07  3.000
 3OQ  C1   S12  O13  109.36  3.000
 3OQ  O14  S12  O13  118.94  3.000
 3OQ  O13  S12  C15  108.83  3.000
 3OQ  C1   S12  C15  104.17  3.000
 3OQ  O14  S12  C15  107.49  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
 3OQ  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 3OQ  CONST_02  C1   C8   C7   C4      0.00   0.0  0
 3OQ  CONST_03  C2   C1   C8   C7      0.00   0.0  0
 3OQ  CONST_04  C2   C3   C4   C7      0.00   0.0  0
 3OQ  CONST_05  C3   C2   C1   C8      0.00   0.0  0
 3OQ  CONST_06  C3   C4   C7   C8      0.00   0.0  0
 3OQ  CONST_07  C18  C26  C27  C15     0.00   0.0  0
 3OQ  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 3OQ  CONST_09  C27  C26  C18  C17     0.00   0.0  0
 3OQ  CONST_10  C27  C15  C16  C17     0.00   0.0  0
 3OQ  CONST_11  C16  C17  C18  C26     0.00   0.0  0
 3OQ  CONST_12  C16  C15  C27  C26     0.00   0.0  0
 3OQ  CONST_13  C9   C8   C7   C4    180.00   0.0  0
 3OQ  CONST_14  C2   C3   C4   C5    180.00   0.0  0
 3OQ  CONST_15  C8   C7   C4   C5    180.00   0.0  0
 3OQ  CONST_16  S12  C1   C8   C7    180.00   0.0  0
 3OQ  CONST_17  S12  C15  C16  C17   180.00   0.0  0
 3OQ  CONST_18  S12  C15  C27  C26   180.00   0.0  0
 3OQ  CONST_19  C27  C26  C18  C19   180.00   0.0  0
 3OQ  CONST_20  C16  C17  C18  C19   180.00   0.0  0
 3OQ  CONST_21  C3   C2   C1   S12   180.00   0.0  0
 3OQ  CONST_22  C9   C8   C1   C2    180.00   0.0  0
 3OQ  CONST_23  H12  C2   C3   C4    180.00   0.0  0
 3OQ  CONST_24  H13  C3   C4   C7    180.00   0.0  0
 3OQ  CONST_25  H8   C26  C27  C15   180.00   0.0  0
 3OQ  CONST_26  H4   C17  C16  C15   180.00   0.0  0
 3OQ  CONST_27  H10  C27  C26  C18   180.00   0.0  0
 3OQ  CONST_28  H11  C16  C17  C18   180.00   0.0  0
 3OQ  CONST_29  H1   C7   C8   C1    180.00   0.0  0
 3OQ  Var_01    C15  S12  C1   C8     72.40  30.0  1
 3OQ  Var_02    C1   S12  C15  C27  -115.78  30.0  2
 3OQ  Var_03    C10  C9   C8   C7    -82.95  30.0  2
 3OQ  Var_04    F11  C10  C9   C8    178.96  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
 3OQ  chir_01  C19  C21  C18  C22  positiv

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
 3OQ  plan-1  C15  0.020
 3OQ  plan-1  C17  0.020
 3OQ  plan-1  C26  0.020
 3OQ  plan-1  C19  0.020
 3OQ  plan-1  C18  0.020
 3OQ  plan-1  C27  0.020
 3OQ  plan-1  C16  0.020
 3OQ  plan-1  H4   0.020
 3OQ  plan-1  H8   0.020
 3OQ  plan-1  H10  0.020
 3OQ  plan-1  H11  0.020
 3OQ  plan-1  S12  0.020
 3OQ  plan-2  C4   0.020
 3OQ  plan-2  C5   0.020
 3OQ  plan-2  C7   0.020
 3OQ  plan-2  C8   0.020
 3OQ  plan-2  C1   0.020
 3OQ  plan-2  C2   0.020
 3OQ  plan-2  C3   0.020
 3OQ  plan-2  N6   0.020
 3OQ  plan-2  C9   0.020
 3OQ  plan-2  H1   0.020
 3OQ  plan-2  H12  0.020
 3OQ  plan-2  H13  0.020
 3OQ  plan-2  S12  0.020

