# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:44:27 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(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
 MG0  MG0  2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol  ligand  50  32  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MG0
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
 MG0  C18  C  CR16  0  -0.133  -4.5397  -1.0966   1.2504
 MG0  C17  C  CR16  0  -0.378  -4.1542  -2.4073   1.1822
 MG0  C16  C  CR6   0   0.498  -4.0112  -3.0091  -0.0893
 MG0  N4   N  NH2   0  -0.822  -3.6517  -4.2957  -0.2050
 MG0  N3   N  N     0  -0.454  -4.2533  -2.3361  -1.2202
 MG0  C15  C  CR16  0  -0.037  -4.6251  -1.0709  -1.1389
 MG0  C14  C  CR6   0  -0.325  -4.7749  -0.3951   0.0621
 MG0  S1   S  S     0   1.377  -5.2082   1.3048   0.0902
 MG0  O2   O  OS    0  -0.656  -5.8927   1.6084  -1.1569
 MG0  O3   O  OS    0  -0.656  -5.8705   1.5597   1.3600
 MG0  N2   N  N     0  -0.554  -3.8340   2.2168   0.0966
 MG0  C11  C  CH2   0  -0.336  -2.9778   2.2288   1.2764
 MG0  C10  C  CH2   0  -0.311  -1.7975   1.2773   1.1626
 MG0  C12  C  CH2   0  -0.334  -3.0733   2.4174  -1.1303
 MG0  C13  C  CH2   0  -0.308  -1.8905   1.4719  -1.2486
 MG0  N1   N  NT    0  -0.519  -1.0544   1.5268  -0.0570
 MG0  C5   C  CR6   0   0.385   0.2402   1.0374  -0.1453
 MG0  C4   C  CR16  0  -0.345   0.8227   0.2731   0.8743
 MG0  C3   C  CR16  0  -0.271   2.1336  -0.1652   0.7926
 MG0  C6   C  CR16  0  -0.322   1.0448   1.3225  -1.2578
 MG0  C1   C  CR16  0  -0.274   2.3491   0.8759  -1.3346
 MG0  C2   C  CR6   0  -0.004   2.9229   0.1119  -0.3190
 MG0  C7   C  CT    0  -0.197   4.3755  -0.3206  -0.4541
 MG0  C8   C  CT    0   1.030   5.2684   0.7111   0.2698
 MG0  F6   F  F     0  -0.297   6.5648   0.4040   0.2008
 MG0  F4   F  F     0  -0.291   5.1154   1.9098  -0.2879
 MG0  F5   F  F     0  -0.292   4.9495   0.8226   1.5588
 MG0  C9   C  CT    0   1.028   4.6175  -1.7579   0.0838
 MG0  F3   F  F     0  -0.292   5.8245  -2.2063  -0.2529
 MG0  F1   F  F     0  -0.298   4.5223  -1.8621   1.4122
 MG0  F2   F  F     0  -0.297   3.7226  -2.5911  -0.4510
 MG0  O1   O  OH1   0  -0.651   4.8295  -0.3018  -1.7693
 MG0  H1   H  HCR6  0   0.294  -4.6618  -0.6238   2.2161
 MG0  H2   H  HCR6  0   0.284  -3.9701  -2.9787   2.0818
 MG0  H3   H  HNH2  0   0.409  -3.3367  -4.8171   0.5941
 MG0  H4   H  HNH2  0   0.400  -3.4475  -4.6736  -1.1141
 MG0  H5   H  HCR6  0   0.284  -4.8173  -0.5724  -2.0828
 MG0  H6   H  HCH2  0   0.271  -2.6050   3.2500   1.3879
 MG0  H7   H  HCH2  0   0.283  -3.5524   2.0024   2.1722
 MG0  H8   H  HCH2  0   0.272  -1.1596   1.4653   2.0262
 MG0  H9   H  HCH2  0   0.228  -2.1327   0.2326   1.2283
 MG0  H10  H  HCH2  0   0.284  -3.7175   2.3179  -2.0011
 MG0  H11  H  HCH2  0   0.268  -2.7118   3.4486  -1.1144
 MG0  H12  H  HCH2  0   0.233  -2.2347   0.4448  -1.4305
 MG0  H13  H  HCH2  0   0.274  -1.3248   1.7766  -2.1258
 MG0  H14  H  HCR6  0   0.277   0.2590  -0.0073   1.7523
 MG0  H15  H  HCR6  0   0.261   2.5057  -0.7407   1.6273
 MG0  H16  H  HCR6  0   0.270   0.6685   1.9271  -2.0712
 MG0  H17  H  HCR6  0   0.266   2.9178   1.1578  -2.2109
 MG0  H18  H  HOH1  0   0.477   4.1605  -0.6728  -2.3581

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
 MG0  F1   C9   single    1.336  0.020  1.336
 MG0  F2   C9   single    1.335  0.020  1.335
 MG0  F5   C8   single    1.332  0.020  1.332
 MG0  F6   C8   single    1.334  0.020  1.334
 MG0  C9   F3   single    1.331  0.020  1.331
 MG0  C9   C7   single    1.554  0.020  1.554
 MG0  C8   C7   single    1.545  0.020  1.545
 MG0  C8   F4   single    1.331  0.020  1.331
 MG0  C7   O1   single    1.391  0.020  1.391
 MG0  C7   C2   single    1.522  0.020  1.522
 MG0  C3   C2   aromatic  1.391  0.020  1.391
 MG0  C3   C4   aromatic  1.385  0.020  1.385
 MG0  C2   C1   aromatic  1.394  0.020  1.394
 MG0  C4   C5   aromatic  1.401  0.020  1.401
 MG0  C1   C6   aromatic  1.381  0.020  1.381
 MG0  C5   C6   aromatic  1.402  0.020  1.402
 MG0  C5   N1   single    1.387  0.020  1.387
 MG0  C10  N1   single    1.450  0.020  1.450
 MG0  C10  C11  single    1.520  0.020  1.520
 MG0  N1   C13  single    1.457  0.020  1.457
 MG0  C11  N2   single    1.458  0.020  1.458
 MG0  C17  C18  aromatic  1.368  0.020  1.368
 MG0  C17  C16  aromatic  1.414  0.020  1.414
 MG0  C13  C12  single    1.519  0.020  1.519
 MG0  C18  C14  aromatic  1.400  0.020  1.400
 MG0  N2   C12  single    1.457  0.020  1.457
 MG0  N2   S1   single    1.649  0.020  1.649
 MG0  N4   C16  single    1.341  0.020  1.341
 MG0  C16  N3   aromatic  1.338  0.020  1.338
 MG0  O2   S1   double    1.455  0.020  1.455
 MG0  C14  S1   single    1.754  0.020  1.754
 MG0  C14  C15  aromatic  1.386  0.020  1.386
 MG0  S1   O3   double    1.455  0.020  1.455
 MG0  N3   C15  aromatic  1.321  0.020  1.321
 MG0  C18  H1   single    0.930  0.020  1.080
 MG0  C17  H2   single    0.930  0.020  1.080
 MG0  N4   H3   single    0.860  0.020  1.020
 MG0  N4   H4   single    0.860  0.020  1.020
 MG0  C15  H5   single    0.930  0.020  1.080
 MG0  C11  H6   single    0.970  0.020  1.090
 MG0  C11  H7   single    0.970  0.020  1.090
 MG0  C10  H8   single    0.970  0.020  1.090
 MG0  C10  H9   single    0.970  0.020  1.090
 MG0  C12  H10  single    0.970  0.020  1.090
 MG0  C12  H11  single    0.970  0.020  1.090
 MG0  C13  H12  single    0.970  0.020  1.090
 MG0  C13  H13  single    0.970  0.020  1.090
 MG0  C4   H14  single    0.930  0.020  1.080
 MG0  C3   H15  single    0.930  0.020  1.080
 MG0  C6   H16  single    0.930  0.020  1.080
 MG0  C1   H17  single    0.930  0.020  1.080
 MG0  O1   H18  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
 MG0  H1   C18  C14  121.31  3.000
 MG0  H1   C18  C17  119.66  3.000
 MG0  C14  C18  C17  119.03  3.000
 MG0  H2   C17  C16  120.39  3.000
 MG0  H2   C17  C18  120.85  3.000
 MG0  C16  C17  C18  118.76  3.000
 MG0  N3   C16  N4   117.27  3.000
 MG0  N3   C16  C17  121.84  3.000
 MG0  N4   C16  C17  120.87  3.000
 MG0  H4   N4   H3   117.41  3.000
 MG0  H4   N4   C16  119.55  3.000
 MG0  H3   N4   C16  120.89  3.000
 MG0  C15  N3   C16  118.72  3.000
 MG0  H5   C15  C14  120.71  3.000
 MG0  H5   C15  N3   115.88  3.000
 MG0  C14  C15  N3   123.41  3.000
 MG0  S1   C14  C15  120.86  3.000
 MG0  C15  C14  C18  118.23  3.000
 MG0  S1   C14  C18  120.89  3.000
 MG0  N2   S1   O3   106.21  3.000
 MG0  O3   S1   O2   119.84  3.000
 MG0  N2   S1   O2   106.26  3.000
 MG0  O3   S1   C14  107.23  3.000
 MG0  O2   S1   C14  107.74  3.000
 MG0  N2   S1   C14  109.28  3.000
 MG0  C12  N2   C11  111.94  3.000
 MG0  C12  N2   S1   120.51  3.000
 MG0  C11  N2   S1   119.80  3.000
 MG0  H7   C11  H6   106.89  3.000
 MG0  H7   C11  C10  109.96  3.000
 MG0  H6   C11  C10  109.13  3.000
 MG0  H7   C11  N2   110.75  3.000
 MG0  H6   C11  N2   106.89  3.000
 MG0  C10  C11  N2   112.97  3.000
 MG0  H9   C10  H8   107.17  3.000
 MG0  H9   C10  N1   111.72  3.000
 MG0  H8   C10  N1   109.68  3.000
 MG0  H9   C10  C11  110.71  3.000
 MG0  H8   C10  C11  106.68  3.000
 MG0  N1   C10  C11  110.68  3.000
 MG0  H11  C12  H10  107.09  3.000
 MG0  H11  C12  C13  109.33  3.000
 MG0  H10  C12  C13  109.99  3.000
 MG0  H11  C12  N2   106.87  3.000
 MG0  H10  C12  N2   110.62  3.000
 MG0  C13  C12  N2   112.73  3.000
 MG0  H13  C13  H12  106.95  3.000
 MG0  H13  C13  N1   110.53  3.000
 MG0  H12  C13  N1   110.53  3.000
 MG0  H13  C13  C12  107.07  3.000
 MG0  H12  C13  C12  110.54  3.000
 MG0  N1   C13  C12  111.08  3.000
 MG0  C5   N1   C13  118.05  3.000
 MG0  C13  N1   C10  112.79  3.000
 MG0  C5   N1   C10  118.12  3.000
 MG0  C6   C5   C4   116.73  3.000
 MG0  C6   C5   N1   120.96  3.000
 MG0  C4   C5   N1   122.29  3.000
 MG0  H14  C4   C3   117.37  3.000
 MG0  H14  C4   C5   121.07  3.000
 MG0  C3   C4   C5   121.55  3.000
 MG0  H15  C3   C2   121.88  3.000
 MG0  H15  C3   C4   116.69  3.000
 MG0  C2   C3   C4   121.42  3.000
 MG0  H16  C6   C1   117.89  3.000
 MG0  H16  C6   C5   120.73  3.000
 MG0  C1   C6   C5   121.36  3.000
 MG0  H17  C1   C2   121.08  3.000
 MG0  H17  C1   C6   117.21  3.000
 MG0  C2   C1   C6   121.69  3.000
 MG0  C7   C2   C1   118.94  3.000
 MG0  C1   C2   C3   117.23  3.000
 MG0  C7   C2   C3   123.78  3.000
 MG0  O1   C7   C9   106.79  3.000
 MG0  O1   C7   C8   104.21  3.000
 MG0  C9   C7   C8   111.45  3.000
 MG0  O1   C7   C2   113.05  3.000
 MG0  C8   C7   C2   108.68  3.000
 MG0  C9   C7   C2   112.39  3.000
 MG0  F5   C8   F4   107.61  3.000
 MG0  F4   C8   F6   107.30  3.000
 MG0  F5   C8   F6   107.57  3.000
 MG0  F4   C8   C7   109.80  3.000
 MG0  F6   C8   C7   112.56  3.000
 MG0  F5   C8   C7   111.77  3.000
 MG0  F2   C9   F1   107.57  3.000
 MG0  F2   C9   F3   107.24  3.000
 MG0  F1   C9   F3   106.85  3.000
 MG0  F3   C9   C7   111.43  3.000
 MG0  F2   C9   C7   109.54  3.000
 MG0  F1   C9   C7   113.91  3.000
 MG0  H18  O1   C7   110.19  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
 MG0  CONST_01  N3   C16  C17  C18    0.00   0.0  0
 MG0  CONST_02  N3   C15  C14  C18    0.00   0.0  0
 MG0  CONST_03  C15  C14  C18  C17    0.00   0.0  0
 MG0  CONST_04  C15  N3   C16  C17    0.00   0.0  0
 MG0  CONST_05  C14  C18  C17  C16    0.00   0.0  0
 MG0  CONST_06  C14  C15  N3   C16    0.00   0.0  0
 MG0  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 MG0  CONST_08  C2   C1   C6   C5     0.00   0.0  0
 MG0  CONST_09  C1   C2   C3   C4     0.00   0.0  0
 MG0  CONST_10  C1   C6   C5   C4     0.00   0.0  0
 MG0  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 MG0  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 MG0  CONST_13  C3   C4   C5   N1   180.00   0.0  0
 MG0  CONST_14  C1   C6   C5   N1   180.00   0.0  0
 MG0  CONST_15  N4   C16  C17  C18  180.00   0.0  0
 MG0  CONST_16  S1   C14  C18  C17  180.00   0.0  0
 MG0  CONST_17  C15  N3   C16  N4   180.00   0.0  0
 MG0  CONST_18  S1   C14  C15  N3   180.00   0.0  0
 MG0  CONST_19  C7   C2   C3   C4   180.00   0.0  0
 MG0  CONST_20  C7   C2   C1   C6   180.00   0.0  0
 MG0  CONST_21  H5   C15  C14  C18  180.00   0.0  0
 MG0  CONST_22  H1   C18  C17  C16  180.00   0.0  0
 MG0  CONST_23  H2   C17  C16  N3   180.00   0.0  0
 MG0  CONST_24  H14  C4   C5   N1     0.00   0.0  0
 MG0  CONST_25  H16  C6   C5   N1     0.00   0.0  0
 MG0  CONST_26  H15  C3   C4   C5   180.00   0.0  0
 MG0  CONST_27  H17  C1   C6   C5   180.00   0.0  0
 MG0  CONST_28  H3   N4   C16  C17    0.00   0.0  0
 MG0  CONST_29  H4   N4   C16  C17  180.00   0.0  0
 MG0  Var_01    N1   C10  C11  N2    53.19  30.0  1
 MG0  Var_02    N1   C13  C12  N2   -52.59  30.0  1
 MG0  Var_03    C5   N1   C10  C11  161.81  30.0  1
 MG0  Var_04    C13  C12  N2   C11   51.42  30.0  1
 MG0  Var_05    C4   C5   N1   C10    2.61  30.0  3
 MG0  Var_06    C12  C13  N1   C10   54.71  30.0  1
 MG0  Var_07    C12  N2   C11  C10  -51.82  30.0  1
 MG0  Var_08    N2   S1   C14  C18   87.48  30.0  2
 MG0  Var_09    C11  N2   S1   C14  -69.40  30.0  1
 MG0  Var_10    C9   C7   C2   C3    40.51  30.0  3
 MG0  Var_11    F1   C9   C7   C2   -70.03  30.0  3
 MG0  Var_12    F5   C8   C7   C2    58.71  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
 MG0  plan-1  C18  0.020
 MG0  plan-1  C17  0.020
 MG0  plan-1  C16  0.020
 MG0  plan-1  N4   0.020
 MG0  plan-1  N3   0.020
 MG0  plan-1  C15  0.020
 MG0  plan-1  C14  0.020
 MG0  plan-1  S1   0.020
 MG0  plan-1  H1   0.020
 MG0  plan-1  H2   0.020
 MG0  plan-1  H5   0.020
 MG0  plan-2  N1   0.020
 MG0  plan-2  C5   0.020
 MG0  plan-2  C4   0.020
 MG0  plan-2  C3   0.020
 MG0  plan-2  C6   0.020
 MG0  plan-2  C1   0.020
 MG0  plan-2  C2   0.020
 MG0  plan-2  C7   0.020
 MG0  plan-2  H14  0.020
 MG0  plan-2  H15  0.020
 MG0  plan-2  H16  0.020
 MG0  plan-2  H17  0.020
 MG0  plan-3  C16  0.020
 MG0  plan-3  N4   0.020
 MG0  plan-3  H3   0.020
 MG0  plan-3  H4   0.020

