# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:16:08 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
#
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
 MG9  MG9  2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol  ligand  55  35  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MG9
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
 MG9  C13  C  CR16  0  -0.132  -5.0241  -0.8255   1.2889
 MG9  C12  C  CR16  0  -0.369  -5.2036  -2.1806   1.3373
 MG9  C11  C  CR6   0   0.498  -5.5073  -2.8684   0.1400
 MG9  N4   N  NH2   0  -0.823  -5.6665  -4.2012   0.1330
 MG9  N3   N  N     0  -0.461  -5.6225  -2.2326  -1.0299
 MG9  C10  C  CR16  0  -0.039  -5.4422  -0.9229  -1.0620
 MG9  C9   C  CR6   0  -0.279  -5.1448  -0.1683   0.0594
 MG9  S1   S  S     0   1.378  -4.9065   1.5642  -0.0503
 MG9  O1   O  OS    0  -0.655  -5.3989   1.9858  -1.3539
 MG9  O2   O  OS    0  -0.656  -5.4572   2.1602   1.1581
 MG9  N2   N  N     0  -0.586  -3.2961   1.8474  -0.0216
 MG9  C3   C  CH2   0  -0.286  -2.4883   1.7842  -1.2196
 MG9  C2   C  CH1   0  -0.307  -1.2819   0.8645  -1.0233
 MG9  C6   C  CSP   0   0.207  -1.6647  -0.5522  -0.9656
 MG9  C7   C  CSP   0  -0.065  -1.9340  -1.7241  -0.9147
 MG9  C8   C  CH3   0  -0.831  -2.2393  -3.1440  -0.8575
 MG9  C4   C  CH2   0  -0.293  -2.5680   2.1955   1.1865
 MG9  C1   C  CH2   0  -0.311  -1.3639   1.2896   1.3583
 MG9  N1   N  NT    0  -0.516  -0.5459   1.2918   0.1547
 MG9  C5   C  CR6   0   0.387   0.8094   1.0116   0.2428
 MG9  C14  C  CR16  0  -0.324   1.5830   1.5542   1.2778
 MG9  C15  C  CR16  0  -0.276   2.9434   1.3297   1.3507
 MG9  C18  C  CR16  0  -0.329   1.4812   0.2320  -0.7072
 MG9  C17  C  CR16  0  -0.270   2.8468   0.0177  -0.6306
 MG9  C16  C  CR6   0  -0.001   3.6075   0.5467   0.4077
 MG9  C19  C  CT    0  -0.198   5.1144   0.3665   0.5313
 MG9  C20  C  CT    0   1.027   5.5605  -1.0853   0.2073
 MG9  F6   F  F     0  -0.292   6.8346  -1.2884   0.5340
 MG9  F4   F  F     0  -0.297   4.8270  -1.9415   0.9224
 MG9  F5   F  F     0  -0.297   5.4327  -1.4186  -1.0793
 MG9  C21  C  CT    0   1.031   5.8146   1.3952  -0.3837
 MG9  F3   F  F     0  -0.291   5.4813   2.6285  -0.0107
 MG9  F1   F  F     0  -0.297   7.1442   1.3077  -0.3268
 MG9  F2   F  F     0  -0.292   5.4562   1.2486  -1.6589
 MG9  O3   O  OH1   0  -0.650   5.5959   0.6624   1.8024
 MG9  H1   H  HCR6  0   0.284  -4.8002  -0.2817   2.1977
 MG9  H2   H  HCR6  0   0.281  -5.1215  -2.7200   2.2715
 MG9  H3   H  HNH2  0   0.406  -5.7347  -4.7159   0.9929
 MG9  H4   H  HNH2  0   0.397  -5.9902  -4.6548  -0.7038
 MG9  H5   H  HCR6  0   0.277  -5.5512  -0.4535  -2.0328
 MG9  H6   H  HCH2  0   0.282  -3.0696   1.4367  -2.0703
 MG9  H7   H  HCH2  0   0.270  -2.1173   2.7852  -1.4610
 MG9  H8   H  HCH1  0   0.306  -0.6501   1.0252  -1.9009
 MG9  H9   H  HCH3  0   0.271  -1.3631  -3.7409  -1.1126
 MG9  H10  H  HCH3  0   0.264  -2.5640  -3.4348   0.1414
 MG9  H11  H  HCH3  0   0.265  -3.0364  -3.4026  -1.5538
 MG9  H12  H  HCH2  0   0.253  -2.2387   3.2372   1.1182
 MG9  H13  H  HCH2  0   0.278  -3.2118   2.1095   2.0586
 MG9  H14  H  HCH2  0   0.276  -0.7924   1.6529   2.2079
 MG9  H15  H  HCH2  0   0.240  -1.6919   0.2693   1.5953
 MG9  H16  H  HCR6  0   0.271   1.1329   2.1927   2.0252
 MG9  H17  H  HCR6  0   0.266   3.4822   1.8026   2.1603
 MG9  H18  H  HCR6  0   0.271   0.9505  -0.2387  -1.5219
 MG9  H19  H  HCR6  0   0.261   3.2858  -0.5888  -1.4089
 MG9  H20  H  HOH1  0   0.476   5.0314   0.2618   2.4753

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
 MG9  F3   C21  single    1.331  0.020  1.331
 MG9  F2   C21  single    1.333  0.020  1.333
 MG9  F6   C20  single    1.331  0.020  1.331
 MG9  F5   C20  single    1.335  0.020  1.335
 MG9  C21  F1   single    1.334  0.020  1.334
 MG9  C21  C19  single    1.545  0.020  1.545
 MG9  C20  C19  single    1.553  0.020  1.553
 MG9  C20  F4   single    1.335  0.020  1.335
 MG9  C19  O3   single    1.391  0.020  1.391
 MG9  C19  C16  single    1.523  0.020  1.523
 MG9  C17  C16  aromatic  1.392  0.020  1.392
 MG9  C17  C18  aromatic  1.384  0.020  1.384
 MG9  C16  C15  aromatic  1.394  0.020  1.394
 MG9  C18  C5   aromatic  1.401  0.020  1.401
 MG9  C15  C14  aromatic  1.381  0.020  1.381
 MG9  C5   C14  aromatic  1.401  0.020  1.401
 MG9  C5   N1   single    1.387  0.020  1.387
 MG9  C1   N1   single    1.455  0.020  1.455
 MG9  C1   C4   single    1.517  0.020  1.517
 MG9  N1   C2   single    1.453  0.020  1.453
 MG9  C4   N2   single    1.453  0.020  1.453
 MG9  C12  C13  aromatic  1.368  0.020  1.368
 MG9  C12  C11  aromatic  1.414  0.020  1.414
 MG9  C13  C9   aromatic  1.399  0.020  1.399
 MG9  C2   C3   single    1.530  0.020  1.530
 MG9  C2   C6   single    1.469  0.020  1.469
 MG9  N4   C11  single    1.342  0.020  1.342
 MG9  N2   C3   single    1.446  0.020  1.446
 MG9  N2   S1   single    1.635  0.020  1.635
 MG9  C11  N3   aromatic  1.336  0.020  1.336
 MG9  C6   C7   triple    1.203  0.020  1.203
 MG9  O1   S1   double    1.456  0.020  1.456
 MG9  C9   S1   single    1.752  0.020  1.752
 MG9  C9   C10  aromatic  1.384  0.020  1.384
 MG9  C7   C8   single    1.453  0.020  1.453
 MG9  S1   O2   double    1.456  0.020  1.456
 MG9  N3   C10  aromatic  1.322  0.020  1.322
 MG9  C13  H1   single    0.930  0.020  1.080
 MG9  C12  H2   single    0.930  0.020  1.080
 MG9  N4   H3   single    0.860  0.020  1.020
 MG9  N4   H4   single    0.860  0.020  1.020
 MG9  C10  H5   single    0.930  0.020  1.080
 MG9  C3   H6   single    0.970  0.020  1.090
 MG9  C3   H7   single    0.970  0.020  1.090
 MG9  C2   H8   single    0.970  0.020  1.090
 MG9  C8   H9   single    0.970  0.020  1.090
 MG9  C8   H10  single    0.970  0.020  1.090
 MG9  C8   H11  single    0.970  0.020  1.090
 MG9  C4   H12  single    0.970  0.020  1.090
 MG9  C4   H13  single    0.970  0.020  1.090
 MG9  C1   H14  single    0.970  0.020  1.090
 MG9  C1   H15  single    0.970  0.020  1.090
 MG9  C14  H16  single    0.930  0.020  1.080
 MG9  C15  H17  single    0.930  0.020  1.080
 MG9  C18  H18  single    0.930  0.020  1.080
 MG9  C17  H19  single    0.930  0.020  1.080
 MG9  O3   H20  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
 MG9  H1   C13  C9   121.31  3.000
 MG9  H1   C13  C12  119.67  3.000
 MG9  C9   C13  C12  119.02  3.000
 MG9  H2   C12  C11  120.34  3.000
 MG9  H2   C12  C13  120.97  3.000
 MG9  C11  C12  C13  118.69  3.000
 MG9  N3   C11  N4   117.23  3.000
 MG9  N3   C11  C12  121.90  3.000
 MG9  N4   C11  C12  120.85  3.000
 MG9  H4   N4   H3   117.35  3.000
 MG9  H4   N4   C11  119.37  3.000
 MG9  H3   N4   C11  120.83  3.000
 MG9  C10  N3   C11  118.73  3.000
 MG9  H5   C10  C9   120.75  3.000
 MG9  H5   C10  N3   115.91  3.000
 MG9  C9   C10  N3   123.33  3.000
 MG9  S1   C9   C10  121.17  3.000
 MG9  C10  C9   C13  118.32  3.000
 MG9  S1   C9   C13  120.51  3.000
 MG9  N2   S1   O2   106.68  3.000
 MG9  O2   S1   O1   119.80  3.000
 MG9  N2   S1   O1   107.37  3.000
 MG9  O2   S1   C9   107.54  3.000
 MG9  O1   S1   C9   107.24  3.000
 MG9  N2   S1   C9   107.70  3.000
 MG9  C4   N2   C3   114.79  3.000
 MG9  C3   N2   S1   121.87  3.000
 MG9  C4   N2   S1   123.34  3.000
 MG9  H7   C3   H6   107.51  3.000
 MG9  H7   C3   C2   108.11  3.000
 MG9  H6   C3   C2   109.26  3.000
 MG9  H7   C3   N2   109.39  3.000
 MG9  H6   C3   N2   111.31  3.000
 MG9  C2   C3   N2   111.13  3.000
 MG9  H8   C2   N1   108.35  3.000
 MG9  H8   C2   C6   108.90  3.000
 MG9  N1   C2   C6   112.57  3.000
 MG9  H8   C2   C3   105.33  3.000
 MG9  C6   C2   C3   112.30  3.000
 MG9  N1   C2   C3   109.07  3.000
 MG9  C7   C6   C2   180.00  3.000
 MG9  C8   C7   C6   180.00  3.000
 MG9  H11  C8   H10  107.72  3.000
 MG9  H11  C8   H9   107.96  3.000
 MG9  H10  C8   H9   107.93  3.000
 MG9  H11  C8   C7   111.12  3.000
 MG9  H10  C8   C7   111.06  3.000
 MG9  H9   C8   C7   110.90  3.000
 MG9  H13  C4   H12  107.66  3.000
 MG9  H13  C4   C1   109.39  3.000
 MG9  H12  C4   C1   109.67  3.000
 MG9  H13  C4   N2   110.57  3.000
 MG9  H12  C4   N2   109.08  3.000
 MG9  C1   C4   N2   110.42  3.000
 MG9  H15  C1   H14  107.41  3.000
 MG9  H15  C1   N1   110.36  3.000
 MG9  H14  C1   N1   110.52  3.000
 MG9  H15  C1   C4   110.03  3.000
 MG9  H14  C1   C4   107.85  3.000
 MG9  N1   C1   C4   110.59  3.000
 MG9  C5   N1   C1   119.77  3.000
 MG9  C1   N1   C2   112.66  3.000
 MG9  C5   N1   C2   119.15  3.000
 MG9  C18  C5   C14  116.85  3.000
 MG9  C14  C5   N1   120.54  3.000
 MG9  C18  C5   N1   122.56  3.000
 MG9  H16  C14  C15  118.01  3.000
 MG9  H16  C14  C5   120.62  3.000
 MG9  C15  C14  C5   121.33  3.000
 MG9  H17  C15  C16  120.98  3.000
 MG9  H17  C15  C14  117.35  3.000
 MG9  C16  C15  C14  121.66  3.000
 MG9  H18  C18  C17  117.31  3.000
 MG9  H18  C18  C5   121.23  3.000
 MG9  C17  C18  C5   121.45  3.000
 MG9  H19  C17  C16  121.94  3.000
 MG9  H19  C17  C18  116.62  3.000
 MG9  C16  C17  C18  121.44  3.000
 MG9  C19  C16  C17  123.82  3.000
 MG9  C17  C16  C15  117.25  3.000
 MG9  C19  C16  C15  118.88  3.000
 MG9  O3   C19  C21  104.05  3.000
 MG9  O3   C19  C20  106.86  3.000
 MG9  C21  C19  C20  111.64  3.000
 MG9  O3   C19  C16  113.05  3.000
 MG9  C20  C19  C16  112.21  3.000
 MG9  C21  C19  C16  108.77  3.000
 MG9  F5   C20  F4   107.66  3.000
 MG9  F4   C20  F6   107.26  3.000
 MG9  F5   C20  F6   106.86  3.000
 MG9  F4   C20  C19  109.26  3.000
 MG9  F5   C20  C19  114.01  3.000
 MG9  F6   C20  C19  111.50  3.000
 MG9  F2   C21  F1   107.56  3.000
 MG9  F1   C21  F3   107.36  3.000
 MG9  F2   C21  F3   107.62  3.000
 MG9  F1   C21  C19  112.52  3.000
 MG9  F2   C21  C19  111.82  3.000
 MG9  F3   C21  C19  109.73  3.000
 MG9  H20  O3   C19  110.26  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
 MG9  CONST_01  N3   C11  C12  C13     0.00   0.0  0
 MG9  CONST_02  N3   C10  C9   C13     0.00   0.0  0
 MG9  CONST_03  C10  C9   C13  C12     0.00   0.0  0
 MG9  CONST_04  C10  N3   C11  C12     0.00   0.0  0
 MG9  CONST_05  C9   C13  C12  C11     0.00   0.0  0
 MG9  CONST_06  C9   C10  N3   C11     0.00   0.0  0
 MG9  CONST_07  C16  C17  C18  C5      0.00   0.0  0
 MG9  CONST_08  C16  C15  C14  C5      0.00   0.0  0
 MG9  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 MG9  CONST_10  C17  C18  C5   C14     0.00   0.0  0
 MG9  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 MG9  CONST_12  C18  C5   C14  C15     0.00   0.0  0
 MG9  CONST_13  C17  C18  C5   N1    180.00   0.0  0
 MG9  CONST_14  C15  C14  C5   N1    180.00   0.0  0
 MG9  CONST_15  N4   C11  C12  C13   180.00   0.0  0
 MG9  CONST_16  S1   C9   C13  C12   180.00   0.0  0
 MG9  CONST_17  C10  N3   C11  N4    180.00   0.0  0
 MG9  CONST_18  S1   C9   C10  N3    180.00   0.0  0
 MG9  CONST_19  C19  C16  C15  C14   180.00   0.0  0
 MG9  CONST_20  C19  C16  C17  C18   180.00   0.0  0
 MG9  CONST_21  H5   C10  C9   C13   180.00   0.0  0
 MG9  CONST_22  H1   C13  C12  C11   180.00   0.0  0
 MG9  CONST_23  H2   C12  C11  N3    180.00   0.0  0
 MG9  CONST_24  H18  C18  C5   N1      0.00   0.0  0
 MG9  CONST_25  H16  C14  C5   N1      0.00   0.0  0
 MG9  CONST_26  H19  C17  C18  C5    180.00   0.0  0
 MG9  CONST_27  H17  C15  C14  C5    180.00   0.0  0
 MG9  CONST_28  H3   N4   C11  C12     0.00   0.0  0
 MG9  CONST_29  H4   N4   C11  C12   180.00   0.0  0
 MG9  Var_01    N1   C1   C4   N2     52.96  30.0  1
 MG9  Var_02    C1   C4   N2   C3    -52.15  30.0  1
 MG9  Var_03    C18  C5   N1   C2     -5.55  30.0  2
 MG9  Var_04    C4   C1   N1   C2    -58.31  30.0  1
 MG9  Var_05    C4   N2   C3   C2     53.05  30.0  1
 MG9  Var_06    N2   S1   C9   C13    77.81  30.0  2
 MG9  Var_07    C21  C19  C16  C15   -96.04  30.0  3
 MG9  Var_08    F3   C21  C19  C16    60.17  30.0  3
 MG9  Var_09    F6   C20  C19  C16  -169.47  30.0  3
 MG9  Var_10    H9   C8   C7   C6     -3.44  30.0  3

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
 MG9  chir_01  C2  N1  C3  C6  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
 MG9  plan-1  C13  0.020
 MG9  plan-1  C12  0.020
 MG9  plan-1  C11  0.020
 MG9  plan-1  N4   0.020
 MG9  plan-1  N3   0.020
 MG9  plan-1  C10  0.020
 MG9  plan-1  C9   0.020
 MG9  plan-1  S1   0.020
 MG9  plan-1  H1   0.020
 MG9  plan-1  H2   0.020
 MG9  plan-1  H5   0.020
 MG9  plan-2  N1   0.020
 MG9  plan-2  C5   0.020
 MG9  plan-2  C14  0.020
 MG9  plan-2  C15  0.020
 MG9  plan-2  C18  0.020
 MG9  plan-2  C17  0.020
 MG9  plan-2  C16  0.020
 MG9  plan-2  C19  0.020
 MG9  plan-2  H16  0.020
 MG9  plan-2  H17  0.020
 MG9  plan-2  H18  0.020
 MG9  plan-2  H19  0.020
 MG9  plan-3  C11  0.020
 MG9  plan-3  N4   0.020
 MG9  plan-3  H3   0.020
 MG9  plan-3  H4   0.020

