# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:14:18 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)c3sccc3)(C(F)(F)F)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
 2EU  2EU  1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol  ligand  46  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2EU
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
 2EU  N1   N  N     0  -0.562  -3.6075  -1.0253  -0.2810
 2EU  C4   C  CT    0   1.032   5.0677   1.9628   0.1740
 2EU  C5   C  CH2   0  -0.299  -2.9261  -0.2847  -1.3393
 2EU  C6   C  CH2   0  -0.307  -3.0648  -0.7054   1.0378
 2EU  C7   C  CR6   0  -0.001   3.2873   0.2341   0.3859
 2EU  C8   C  CR6   0   0.394   0.4888  -0.1714   0.1150
 2EU  C10  C  CH2   0  -0.290  -1.4430  -0.6075  -1.3109
 2EU  C13  C  CR15  0  -0.150  -6.5912   2.6064  -0.5075
 2EU  C15  C  CR16  0  -0.253   2.4173   0.4227   1.4597
 2EU  C17  C  CR16  0  -0.295   1.0575   0.2242   1.3338
 2EU  C9   C  CR15  0  -0.138  -6.1067   1.4078  -1.0843
 2EU  C12  C  CR15  0  -0.423  -6.7417   2.5120   0.8451
 2EU  S2   S  S2    0   0.310  -6.3064   0.9734   1.4415
 2EU  C2   C  CR5   0  -0.431  -5.9101   0.4394  -0.1416
 2EU  S1   S  S     0   1.383  -5.2500  -1.1575  -0.4006
 2EU  O1   O  OS    0  -0.637  -5.5484  -1.5393  -1.7675
 2EU  O2   O  OS    0  -0.644  -5.6893  -1.9801   0.7117
 2EU  C11  C  CH2   0  -0.280  -1.5876  -1.0390   1.0532
 2EU  N2   N  NT    0  -0.526  -0.8833  -0.3337  -0.0046
 2EU  C16  C  CR16  0  -0.325   1.3641  -0.3525  -0.9623
 2EU  C14  C  CR16  0  -0.258   2.7268  -0.1420  -0.8303
 2EU  C3   C  CT    0   1.031   5.6706  -0.5011  -0.1762
 2EU  F2   F  F     0  -0.296   5.6377  -0.3551  -1.5031
 2EU  F3   F  F     0  -0.289   6.9444  -0.3951   0.1937
 2EU  F1   F  F     0  -0.297   5.2796  -1.7460   0.1046
 2EU  F5   F  F     0  -0.294   4.3518   2.8001   0.9217
 2EU  F6   F  F     0  -0.296   6.3510   2.2903   0.3302
 2EU  F4   F  F     0  -0.289   4.7473   2.1853  -1.1000
 2EU  O3   O  OH1   0  -0.635   5.1522   0.4485   1.9285
 2EU  H1   H  HCH2  0   0.276  -3.3182  -0.5744  -2.3116
 2EU  H2   H  HCH2  0   0.239  -3.0684   0.7962  -1.2146
 2EU  H3   H  HCH2  0   0.239  -3.2067   0.3563   1.2744
 2EU  H4   H  HCH2  0   0.277  -3.5608  -1.2995   1.8018
 2EU  H5   H  HCH2  0   0.226  -1.2879  -1.6518  -1.6158
 2EU  H6   H  HCH2  0   0.258  -0.9694   0.0293  -2.0575
 2EU  H7   H  HCR5  0   0.259  -6.8273   3.4953  -1.0731
 2EU  H8   H  HCR6  0   0.245   2.7852   0.7514   2.4221
 2EU  H9   H  HCR6  0   0.243   0.4344   0.4132   2.1973
 2EU  H10  H  HCR5  0   0.271  -5.9275   1.2713  -2.1410
 2EU  H11  H  HCR5  0   0.289  -7.0998   3.2700   1.5248
 2EU  H12  H  HCH2  0   0.255  -1.2000  -0.7555   2.0281
 2EU  H13  H  HCH2  0   0.232  -1.4585  -2.1249   0.9507
 2EU  H14  H  HCR6  0   0.256   1.0002  -0.6778  -1.9261
 2EU  H15  H  HCR6  0   0.249   3.3299  -0.2977  -1.7123
 2EU  H16  H  HOH1  0   0.454   4.7549  -0.3223   2.3526
 2EU  C1   C  CT    0  -0.201   4.7709   0.5055   0.5914

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
 2EU  O1   S1   double    1.450  0.020  1.450
 2EU  S1   O2   double    1.452  0.020  1.452
 2EU  S1   N1   single    1.652  0.020  1.652
 2EU  S1   C2   single    1.747  0.020  1.747
 2EU  S2   C2   aromatic  1.717  0.020  1.717
 2EU  S2   C12  aromatic  1.707  0.020  1.707
 2EU  C5   N1   single    1.460  0.020  1.460
 2EU  C5   C10  single    1.518  0.020  1.518
 2EU  N1   C6   single    1.461  0.020  1.461
 2EU  C2   C9   aromatic  1.366  0.020  1.366
 2EU  C10  N2   single    1.447  0.020  1.447
 2EU  C12  C13  aromatic  1.364  0.020  1.364
 2EU  C9   C13  aromatic  1.416  0.020  1.416
 2EU  C6   C11  single    1.515  0.020  1.515
 2EU  N2   C11  single    1.453  0.020  1.453
 2EU  N2   C8   single    1.387  0.020  1.387
 2EU  C16  C8   aromatic  1.400  0.020  1.400
 2EU  C16  C14  aromatic  1.385  0.020  1.385
 2EU  C8   C17  aromatic  1.402  0.020  1.402
 2EU  C14  C7   aromatic  1.391  0.020  1.391
 2EU  C17  C15  aromatic  1.380  0.020  1.380
 2EU  C7   C15  aromatic  1.395  0.020  1.395
 2EU  C7   C1   single    1.522  0.020  1.522
 2EU  O3   C1   single    1.392  0.020  1.392
 2EU  F1   C3   single    1.335  0.020  1.335
 2EU  C1   C3   single    1.553  0.020  1.553
 2EU  C1   C4   single    1.545  0.020  1.545
 2EU  F6   C4   single    1.334  0.020  1.334
 2EU  C3   F2   single    1.335  0.020  1.335
 2EU  C3   F3   single    1.331  0.020  1.331
 2EU  C4   F5   single    1.331  0.020  1.331
 2EU  C4   F4   single    1.332  0.020  1.332
 2EU  C5   H1   single    0.970  0.020  1.090
 2EU  C5   H2   single    0.970  0.020  1.090
 2EU  C6   H3   single    0.970  0.020  1.090
 2EU  C6   H4   single    0.970  0.020  1.090
 2EU  C10  H5   single    0.970  0.020  1.090
 2EU  C10  H6   single    0.970  0.020  1.090
 2EU  C13  H7   single    0.930  0.020  1.080
 2EU  C15  H8   single    0.930  0.020  1.080
 2EU  C17  H9   single    0.930  0.020  1.080
 2EU  C9   H10  single    0.930  0.020  1.080
 2EU  C12  H11  single    0.930  0.020  1.080
 2EU  C11  H12  single    0.970  0.020  1.090
 2EU  C11  H13  single    0.970  0.020  1.090
 2EU  C16  H14  single    0.930  0.020  1.080
 2EU  C14  H15  single    0.930  0.020  1.080
 2EU  O3   H16  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
 2EU  S1   N1   C6   116.87  3.000
 2EU  C6   N1   C5   111.69  3.000
 2EU  S1   N1   C5   116.87  3.000
 2EU  F4   C4   F6   107.60  3.000
 2EU  F4   C4   F5   107.62  3.000
 2EU  F6   C4   F5   107.29  3.000
 2EU  F4   C4   C1   111.70  3.000
 2EU  F5   C4   C1   109.77  3.000
 2EU  F6   C4   C1   112.64  3.000
 2EU  H2   C5   H1   108.49  3.000
 2EU  H2   C5   C10  109.51  3.000
 2EU  H1   C5   C10  108.20  3.000
 2EU  H2   C5   N1   110.90  3.000
 2EU  H1   C5   N1   110.16  3.000
 2EU  C10  C5   N1   109.54  3.000
 2EU  H4   C6   H3   108.55  3.000
 2EU  H4   C6   C11  108.50  3.000
 2EU  H3   C6   C11  109.71  3.000
 2EU  H4   C6   N1   110.18  3.000
 2EU  H3   C6   N1   111.01  3.000
 2EU  C11  C6   N1   108.86  3.000
 2EU  C1   C7   C14  123.99  3.000
 2EU  C1   C7   C15  118.68  3.000
 2EU  C14  C7   C15  117.28  3.000
 2EU  C16  C8   N2   122.49  3.000
 2EU  C16  C8   C17  116.86  3.000
 2EU  N2   C8   C17  120.62  3.000
 2EU  H6   C10  H5   107.69  3.000
 2EU  H6   C10  N2   109.87  3.000
 2EU  H5   C10  N2   112.07  3.000
 2EU  H6   C10  C5   106.71  3.000
 2EU  H5   C10  C5   109.56  3.000
 2EU  N2   C10  C5   110.76  3.000
 2EU  H7   C13  C12  123.52  3.000
 2EU  H7   C13  C9   123.95  3.000
 2EU  C12  C13  C9   112.53  3.000
 2EU  H8   C15  C17  117.39  3.000
 2EU  H8   C15  C7   120.93  3.000
 2EU  C17  C15  C7   121.66  3.000
 2EU  H9   C17  C15  118.02  3.000
 2EU  H9   C17  C8   120.64  3.000
 2EU  C15  C17  C8   121.31  3.000
 2EU  H10  C9   C2   124.17  3.000
 2EU  H10  C9   C13  124.21  3.000
 2EU  C2   C9   C13  111.62  3.000
 2EU  H11  C12  S2   119.85  3.000
 2EU  H11  C12  C13  127.77  3.000
 2EU  S2   C12  C13  112.38  3.000
 2EU  C2   S2   C12   90.98  3.000
 2EU  S1   C2   S2   120.54  3.000
 2EU  S2   C2   C9   112.50  3.000
 2EU  S1   C2   C9   126.88  3.000
 2EU  O2   S1   O1   120.72  3.000
 2EU  O2   S1   C2   106.86  3.000
 2EU  O1   S1   C2   107.61  3.000
 2EU  C2   S1   N1   106.96  3.000
 2EU  O2   S1   N1   106.90  3.000
 2EU  O1   S1   N1   107.09  3.000
 2EU  H13  C11  H12  107.45  3.000
 2EU  H13  C11  N2   110.78  3.000
 2EU  H12  C11  N2   110.70  3.000
 2EU  H13  C11  C6   109.36  3.000
 2EU  H12  C11  C6   107.43  3.000
 2EU  N2   C11  C6   110.99  3.000
 2EU  C11  N2   C10  112.19  3.000
 2EU  C11  N2   C8   118.26  3.000
 2EU  C10  N2   C8   118.86  3.000
 2EU  H14  C16  C14  117.53  3.000
 2EU  H14  C16  C8   120.98  3.000
 2EU  C14  C16  C8   121.48  3.000
 2EU  H15  C14  C16  116.73  3.000
 2EU  H15  C14  C7   121.88  3.000
 2EU  C16  C14  C7   121.39  3.000
 2EU  F1   C3   F3   107.23  3.000
 2EU  F3   C3   F2   106.92  3.000
 2EU  F1   C3   F2   107.69  3.000
 2EU  F3   C3   C1   111.44  3.000
 2EU  F2   C3   C1   113.96  3.000
 2EU  F1   C3   C1   109.32  3.000
 2EU  H16  O3   C1   110.00  3.000
 2EU  O3   C1   C3   106.84  3.000
 2EU  C3   C1   C7   112.48  3.000
 2EU  O3   C1   C7   112.93  3.000
 2EU  C3   C1   C4   111.50  3.000
 2EU  O3   C1   C4   104.22  3.000
 2EU  C7   C1   C4   108.60  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
 2EU  CONST_01  C8   C16  C14  C7     0.00   0.0  0
 2EU  CONST_02  C8   C17  C15  C7     0.00   0.0  0
 2EU  CONST_03  C2   S2   C12  C13    0.00   0.0  0
 2EU  CONST_04  S2   C2   C9   C13    0.00   0.0  0
 2EU  CONST_05  C16  C8   C17  C15    0.00   0.0  0
 2EU  CONST_06  C16  C14  C7   C15    0.00   0.0  0
 2EU  CONST_07  C14  C16  C8   C17    0.00   0.0  0
 2EU  CONST_08  C14  C7   C15  C17    0.00   0.0  0
 2EU  CONST_09  C12  S2   C2   C9     0.00   0.0  0
 2EU  CONST_10  S2   C12  C13  C9     0.00   0.0  0
 2EU  CONST_11  C2   C9   C13  C12    0.00   0.0  0
 2EU  CONST_12  N2   C8   C17  C15  180.00   0.0  0
 2EU  CONST_13  C14  C16  C8   N2   180.00   0.0  0
 2EU  CONST_14  S1   C2   C9   C13  180.00   0.0  0
 2EU  CONST_15  C1   C7   C15  C17  180.00   0.0  0
 2EU  CONST_16  S1   C2   S2   C12  180.00   0.0  0
 2EU  CONST_17  C1   C7   C14  C16  180.00   0.0  0
 2EU  CONST_18  H14  C16  C14  C7   180.00   0.0  0
 2EU  CONST_19  H9   C17  C15  C7   180.00   0.0  0
 2EU  CONST_20  H15  C14  C16  C8   180.00   0.0  0
 2EU  CONST_21  H8   C15  C17  C8   180.00   0.0  0
 2EU  CONST_22  H11  C12  C13  C9   180.00   0.0  0
 2EU  CONST_23  H10  C9   C13  C12  180.00   0.0  0
 2EU  CONST_24  H7   C13  C12  S2   180.00   0.0  0
 2EU  Var_01    N2   C10  C5   N1   -55.73  30.0  1
 2EU  Var_02    N2   C11  C6   N1    56.60  30.0  1
 2EU  Var_03    C11  C6   N1   C5   -58.80  30.0  1
 2EU  Var_04    C11  N2   C10  C5    55.49  30.0  1
 2EU  Var_05    C10  C5   N1   C6    58.56  30.0  1
 2EU  Var_06    C10  N2   C11  C6   -56.27  30.0  1
 2EU  Var_07    C16  C8   N2   C10   -4.49  30.0  2
 2EU  Var_08    S2   C2   S1   N1   -89.27  30.0  2
 2EU  Var_09    C2   S1   N1   C5   -68.58  30.0  1
 2EU  Var_10    C14  C7   C1   C4    84.00  30.0  2
 2EU  Var_11    F1   C3   C1   C7   -50.91  30.0  3
 2EU  Var_12    F6   C4   C1   C7   179.62  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
 2EU  plan-1  C13  0.020
 2EU  plan-1  C9   0.020
 2EU  plan-1  C12  0.020
 2EU  plan-1  S2   0.020
 2EU  plan-1  C2   0.020
 2EU  plan-1  S1   0.020
 2EU  plan-1  H7   0.020
 2EU  plan-1  H10  0.020
 2EU  plan-1  H11  0.020
 2EU  plan-2  C7   0.020
 2EU  plan-2  C8   0.020
 2EU  plan-2  C15  0.020
 2EU  plan-2  C17  0.020
 2EU  plan-2  N2   0.020
 2EU  plan-2  C16  0.020
 2EU  plan-2  C14  0.020
 2EU  plan-2  H8   0.020
 2EU  plan-2  H9   0.020
 2EU  plan-2  H14  0.020
 2EU  plan-2  H15  0.020
 2EU  plan-2  C1   0.020

