# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:30:00 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(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
 17R  17R  (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine  ligand  51  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17R
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
 17R  C1   C  CH3   0  -0.660  -0.4770   0.8651   0.9297
 17R  C2   C  CH1   0  -0.130  -0.0284  -0.5357   1.3282
 17R  C3   C  CH2   0  -0.279   1.4843  -0.6288   1.5081
 17R  N1   N  NT    0  -0.520   2.1548  -0.4582   0.2295
 17R  C4   C  CH2   0  -0.285   1.7804  -1.5139  -0.6992
 17R  C5   C  CH2   0  -0.315   0.2813  -1.4973  -0.9294
 17R  N2   N  N     0  -0.586  -0.4000  -1.5794   0.3597
 17R  S1   S  S     0   1.385  -1.8575  -2.3238   0.4323
 17R  O1   O  OS    0  -0.647  -1.7326  -3.5867  -0.2758
 17R  O2   O  OS    0  -0.646  -2.2818  -2.3142   1.8225
 17R  C6   C  CR6   0  -0.178  -3.0071  -1.3318  -0.4945
 17R  C7   C  CR16  0  -0.242  -3.0959  -1.4985  -1.8698
 17R  C8   C  CR16  0  -0.239  -3.9606  -0.6832  -2.5840
 17R  C9   C  CR16  0  -0.291  -4.7200   0.2788  -1.9388
 17R  C10  C  CR6   0   0.404  -4.6312   0.4112  -0.5586
 17R  C11  C  CR16  0  -0.289  -3.7759  -0.3950   0.1775
 17R  N3   N  NR5   0  -0.402  -5.4136   1.3719   0.1079
 17R  C12  C  CR15  0   0.111  -6.5907   1.9082  -0.2589
 17R  N4   N  N     0  -0.450  -6.9934   2.7599   0.6492
 17R  C13  C  CR15  0   0.017  -6.0093   2.7073   1.5755
 17R  N5   N  N     0  -0.250  -5.0373   1.8804   1.2890
 17R  C14  C  CR6   0   0.311   3.5564  -0.2677   0.3200
 17R  C15  C  CR16  0  -0.253   4.3726  -1.1637   1.0043
 17R  C16  C  CR16  0  -0.407   5.7440  -0.9829   1.0769
 17R  C17  C  CR6   0   0.554   6.2935   0.1118   0.4428
 17R  C18  C  CR16  0  -0.472   5.5234   1.0262  -0.2464
 17R  C19  C  CR6   0  -0.243   4.1483   0.8347  -0.3033
 17R  C20  C  CT    0   1.083   3.2901   1.8447  -1.0104
 17R  F1   F  F     0  -0.305   4.0244   2.8192  -1.5643
 17R  F2   F  F     0  -0.308   2.5709   1.3086  -2.0028
 17R  F3   F  F     0  -0.307   2.4357   2.4454  -0.1753
 17R  F4   F  F     0  -0.309   7.6186   0.3016   0.4995
 17R  H1   H  HCH3  0   0.242  -0.0385   1.1825  -0.0132
 17R  H1A  H  HCH3  0   0.234  -1.5610   0.9353   0.8475
 17R  H1B  H  HCH3  0   0.241  -0.1632   1.5749   1.6953
 17R  H2   H  HCH1  0   0.283  -0.4744  -0.7984   2.2865
 17R  H3   H  HCH2  0   0.261   1.8036   0.1599   2.1906
 17R  H3A  H  HCH2  0   0.229   1.7216  -1.5949   1.9780
 17R  H4   H  HCH2  0   0.262   2.2795  -1.3575  -1.6553
 17R  H4A  H  HCH2  0   0.221   2.0754  -2.5075  -0.3287
 17R  H5   H  HCH2  0   0.249  -0.0076  -0.5913  -1.4702
 17R  H5A  H  HCH2  0   0.280   0.0209  -2.3550  -1.5463
 17R  H7   H  HCR6  0   0.291  -2.5134  -2.2481  -2.3869
 17R  H8   H  HCR6  0   0.286  -4.0381  -0.7920  -3.6567
 17R  H9   H  HCR6  0   0.299  -5.3660   0.9244  -2.5178
 17R  H11  H  HCR6  0   0.310  -3.7207  -0.2897   1.2518
 17R  H12  H  HCR5  0   0.315  -7.1117   1.6403  -1.1648
 17R  H13  H  HCR5  0   0.284  -6.0114   3.2946   2.4806
 17R  H15  H  HCR6  0   0.277   3.9311  -2.0238   1.4910
 17R  H16  H  HCR6  0   0.292   6.3706  -1.6841   1.6120
 17R  H18  H  HCR6  0   0.294   6.0043   1.8717  -0.7182

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
 17R  C1   C2   single    1.524  0.020  1.524
 17R  C2   C3   single    1.526  0.020  1.526
 17R  C2   N2   single    1.471  0.020  1.471
 17R  C3   N1   single    1.454  0.020  1.454
 17R  N1   C4   single    1.455  0.020  1.455
 17R  N1   C14  single    1.417  0.020  1.417
 17R  C4   C5   single    1.517  0.020  1.517
 17R  C5   N2   single    1.460  0.020  1.460
 17R  N2   S1   single    1.638  0.020  1.638
 17R  S1   O1   double    1.453  0.020  1.453
 17R  S1   O2   double    1.453  0.020  1.453
 17R  S1   C6   single    1.779  0.020  1.779
 17R  C6   C7   aromatic  1.388  0.020  1.388
 17R  C6   C11  aromatic  1.386  0.020  1.386
 17R  C7   C8   aromatic  1.387  0.020  1.387
 17R  C8   C9   aromatic  1.385  0.020  1.385
 17R  C9   C10  aromatic  1.389  0.020  1.389
 17R  C10  C11  aromatic  1.387  0.020  1.387
 17R  C10  N3   single    1.407  0.020  1.407
 17R  N3   C12  aromatic  1.345  0.020  1.345
 17R  N3   N5   aromatic  1.340  0.020  1.340
 17R  C12  N4   aromatic  1.309  0.020  1.309
 17R  N4   C13  aromatic  1.352  0.020  1.352
 17R  C13  N5   aromatic  1.308  0.020  1.308
 17R  C14  C15  aromatic  1.392  0.020  1.392
 17R  C14  C19  aromatic  1.398  0.020  1.398
 17R  C15  C16  aromatic  1.385  0.020  1.385
 17R  C16  C17  aromatic  1.379  0.020  1.379
 17R  C17  C18  aromatic  1.380  0.020  1.380
 17R  C17  F4   single    1.340  0.020  1.340
 17R  C18  C19  aromatic  1.390  0.020  1.390
 17R  C19  C20  single    1.502  0.020  1.502
 17R  C20  F1   single    1.340  0.020  1.340
 17R  C20  F2   single    1.338  0.020  1.338
 17R  C20  F3   single    1.337  0.020  1.337
 17R  C1   H1   single    0.970  0.020  1.090
 17R  C1   H1A  single    0.970  0.020  1.090
 17R  C1   H1B  single    0.970  0.020  1.090
 17R  C2   H2   single    0.970  0.020  1.090
 17R  C3   H3   single    0.970  0.020  1.090
 17R  C3   H3A  single    0.970  0.020  1.090
 17R  C4   H4   single    0.970  0.020  1.090
 17R  C4   H4A  single    0.970  0.020  1.090
 17R  C5   H5   single    0.970  0.020  1.090
 17R  C5   H5A  single    0.970  0.020  1.090
 17R  C7   H7   single    0.930  0.020  1.080
 17R  C8   H8   single    0.930  0.020  1.080
 17R  C9   H9   single    0.930  0.020  1.080
 17R  C11  H11  single    0.930  0.020  1.080
 17R  C12  H12  single    0.930  0.020  1.080
 17R  C13  H13  single    0.930  0.020  1.080
 17R  C15  H15  single    0.930  0.020  1.080
 17R  C16  H16  single    0.930  0.020  1.080
 17R  C18  H18  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
 17R  H1B  C1   H1A  107.31  3.000
 17R  H1B  C1   H1   107.63  3.000
 17R  H1A  C1   H1   108.48  3.000
 17R  H1B  C1   C2   109.28  3.000
 17R  H1A  C1   C2   111.83  3.000
 17R  H1   C1   C2   112.11  3.000
 17R  H2   C2   N2   107.74  3.000
 17R  H2   C2   C3   106.70  3.000
 17R  N2   C2   C3   106.54  3.000
 17R  H2   C2   C1   109.34  3.000
 17R  N2   C2   C1   113.93  3.000
 17R  C3   C2   C1   112.25  3.000
 17R  H3A  C3   H3   107.73  3.000
 17R  H3A  C3   N1   112.29  3.000
 17R  H3   C3   N1   109.30  3.000
 17R  H3A  C3   C2   108.52  3.000
 17R  H3   C3   C2   108.65  3.000
 17R  N1   C3   C2   110.26  3.000
 17R  C14  N1   C4   113.12  3.000
 17R  C14  N1   C3   114.56  3.000
 17R  C4   N1   C3   110.95  3.000
 17R  H4A  C4   H4   107.58  3.000
 17R  H4A  C4   C5   109.02  3.000
 17R  H4   C4   C5   108.54  3.000
 17R  H4A  C4   N1   111.78  3.000
 17R  H4   C4   N1   109.75  3.000
 17R  C5   C4   N1   110.07  3.000
 17R  H5A  C5   H5   108.01  3.000
 17R  H5A  C5   N2   110.15  3.000
 17R  H5   C5   N2   111.08  3.000
 17R  H5A  C5   C4   108.30  3.000
 17R  H5   C5   C4   110.19  3.000
 17R  N2   C5   C4   109.06  3.000
 17R  S1   N2   C5   118.67  3.000
 17R  S1   N2   C2   121.19  3.000
 17R  C5   N2   C2   115.04  3.000
 17R  C6   S1   O2   107.82  3.000
 17R  C6   S1   O1   106.64  3.000
 17R  O2   S1   O1   119.79  3.000
 17R  C6   S1   N2   107.37  3.000
 17R  O2   S1   N2   107.40  3.000
 17R  O1   S1   N2   107.27  3.000
 17R  C11  C6   C7   121.75  3.000
 17R  C11  C6   S1   118.87  3.000
 17R  C7   C6   S1   119.37  3.000
 17R  H7   C7   C8   119.83  3.000
 17R  H7   C7   C6   121.52  3.000
 17R  C8   C7   C6   118.66  3.000
 17R  H8   C8   C9   119.53  3.000
 17R  H8   C8   C7   119.78  3.000
 17R  C9   C8   C7   120.69  3.000
 17R  H9   C9   C10  120.87  3.000
 17R  H9   C9   C8   119.52  3.000
 17R  C10  C9   C8   119.60  3.000
 17R  N3   C10  C11  119.24  3.000
 17R  N3   C10  C9   120.01  3.000
 17R  C11  C10  C9   120.75  3.000
 17R  H11  C11  C10  120.16  3.000
 17R  H11  C11  C6   121.30  3.000
 17R  C10  C11  C6   118.54  3.000
 17R  N5   N3   C12  109.57  3.000
 17R  N5   N3   C10  121.37  3.000
 17R  C12  N3   C10  129.05  3.000
 17R  H12  C12  N4   126.57  3.000
 17R  H12  C12  N3   123.56  3.000
 17R  N4   C12  N3   109.86  3.000
 17R  C13  N4   C12  103.07  3.000
 17R  H13  C13  N5   121.96  3.000
 17R  H13  C13  N4   123.50  3.000
 17R  N5   C13  N4   114.54  3.000
 17R  C13  N5   N3   102.96  3.000
 17R  C19  C14  C15  118.60  3.000
 17R  C19  C14  N1   119.75  3.000
 17R  C15  C14  N1   121.65  3.000
 17R  H15  C15  C16  118.95  3.000
 17R  H15  C15  C14  119.57  3.000
 17R  C16  C15  C14  121.49  3.000
 17R  H16  C16  C17  120.73  3.000
 17R  H16  C16  C15  120.98  3.000
 17R  C17  C16  C15  118.29  3.000
 17R  F4   C17  C18  118.64  3.000
 17R  F4   C17  C16  119.14  3.000
 17R  C18  C17  C16  122.22  3.000
 17R  H18  C18  C19  122.01  3.000
 17R  H18  C18  C17  119.21  3.000
 17R  C19  C18  C17  118.78  3.000
 17R  C20  C19  C18  119.47  3.000
 17R  C20  C19  C14  119.89  3.000
 17R  C18  C19  C14  120.62  3.000
 17R  F3   C20  F2   107.45  3.000
 17R  F3   C20  F1   106.35  3.000
 17R  F2   C20  F1   106.23  3.000
 17R  F3   C20  C19  111.90  3.000
 17R  F2   C20  C19  112.76  3.000
 17R  F1   C20  C19  111.74  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
 17R  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 17R  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 17R  CONST_03  N3   C10  C11  C6    180.00   0.0  0
 17R  CONST_04  C10  C11  C6   C7      0.00   0.0  0
 17R  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 17R  CONST_06  C11  C6   C7   C8      0.00   0.0  0
 17R  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 17R  CONST_08  N3   C10  C9   C8    180.00   0.0  0
 17R  CONST_11  N4   C12  N3   C10   180.00   0.0  0
 17R  CONST_12  C13  N5   N3   C10   180.00   0.0  0
 17R  CONST_15  C13  N4   C12  N3      0.00   0.0  0
 17R  CONST_16  N4   C13  N5   N3      0.00   0.0  0
 17R  CONST_17  C13  N5   N3   C12     0.00   0.0  0
 17R  CONST_18  N5   C13  N4   C12     0.00   0.0  0
 17R  CONST_19  N5   N3   C12  N4      0.00   0.0  0
 17R  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 17R  CONST_21  C17  C18  C19  C14     0.00   0.0  0
 17R  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 17R  CONST_23  C18  C17  C16  C15     0.00   0.0  0
 17R  CONST_24  C19  C14  C15  C16     0.00   0.0  0
 17R  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 17R  CONST_26  C16  C15  C14  N1    180.00   0.0  0
 17R  CONST_27  C18  C19  C14  N1    180.00   0.0  0
 17R  CONST_28  C20  C19  C14  N1      0.00   0.0  0
 17R  CONST_29  C8   C7   C6   S1    180.00   0.0  0
 17R  CONST_30  C10  C11  C6   S1    180.00   0.0  0
 17R  CONST_31  C20  C19  C14  C15   180.00   0.0  0
 17R  CONST_32  F4   C17  C16  C15   180.00   0.0  0
 17R  CONST_33  C20  C19  C18  C17   180.00   0.0  0
 17R  CONST_34  F4   C17  C18  C19   180.00   0.0  0
 17R  CONST_35  H15  C15  C14  N1      0.00   0.0  0
 17R  CONST_36  H8   C8   C7   C6    180.00   0.0  0
 17R  CONST_37  H11  C11  C6   C7    180.00   0.0  0
 17R  CONST_38  H9   C9   C8   C7    180.00   0.0  0
 17R  CONST_39  H7   C7   C8   C9    180.00   0.0  0
 17R  CONST_40  H12  C12  N3   C10     0.00   0.0  0
 17R  CONST_41  H13  C13  N5   N3    180.00   0.0  0
 17R  CONST_42  H16  C16  C15  C14   180.00   0.0  0
 17R  CONST_43  H18  C18  C19  C14   180.00   0.0  0
 17R  Var_01    C4   N1   C3   C2    -62.11  30.0  1
 17R  Var_02    C4   C5   N2   C2     55.91  30.0  1
 17R  Var_03    C5   C4   N1   C3     59.61  30.0  1
 17R  Var_04    C15  C14  N1   C3     53.95  30.0  2
 17R  Var_05    N2   C5   C4   N1    -54.57  30.0  1
 17R  Var_06    C6   S1   N2   C2     86.91  30.0  3
 17R  Var_07    C7   C6   S1   N2     84.56  30.0  2
 17R  Var_08    F1   C20  C19  C14  -179.09  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
 17R  chir_01  C2  C1  C3  N2  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
 17R  plan-1  C10  0.020
 17R  plan-1  N3   0.020
 17R  plan-1  C12  0.020
 17R  plan-1  N4   0.020
 17R  plan-1  C13  0.020
 17R  plan-1  N5   0.020
 17R  plan-1  H12  0.020
 17R  plan-1  H13  0.020
 17R  plan-2  S1   0.020
 17R  plan-2  C6   0.020
 17R  plan-2  C7   0.020
 17R  plan-2  C8   0.020
 17R  plan-2  C9   0.020
 17R  plan-2  C10  0.020
 17R  plan-2  C11  0.020
 17R  plan-2  N3   0.020
 17R  plan-2  H7   0.020
 17R  plan-2  H8   0.020
 17R  plan-2  H9   0.020
 17R  plan-2  H11  0.020
 17R  plan-3  N1   0.020
 17R  plan-3  C14  0.020
 17R  plan-3  C15  0.020
 17R  plan-3  C16  0.020
 17R  plan-3  C17  0.020
 17R  plan-3  C18  0.020
 17R  plan-3  C19  0.020
 17R  plan-3  C20  0.020
 17R  plan-3  F4   0.020
 17R  plan-3  H15  0.020
 17R  plan-3  H16  0.020
 17R  plan-3  H18  0.020

