# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:35:38 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
#
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
 41S  41S  N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide  ligand  50  25  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_41S
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
 41S  C1   C  CH1   0  -0.218   1.4592   0.6424  -0.6519
 41S  C2   C  C     0   0.562   2.8073   1.2002  -0.1899
 41S  C3   C  CH3   0  -0.444  -4.1097  -2.0142  -0.9445
 41S  O5   O  OH1   0  -0.541   4.0534   3.1852  -0.1402
 41S  N6   N  N     0  -0.595   1.0359  -0.4921   0.1609
 41S  C10  C  CR6   0  -0.176  -1.3348   0.5687   0.8835
 41S  C11  C  CR16  0  -0.356  -2.2277  -0.3367   0.3112
 41S  C12  C  CR6   0   0.265  -3.4048   0.1300  -0.2503
 41S  C13  C  CR6   0   0.486  -3.6508   1.5099  -0.2056
 41S  C14  C  CR16  0  -0.401  -2.7748   2.3969   0.3668
 41S  C15  C  CR16  0  -0.257  -1.5891   1.9249   0.9232
 41S  O17  O  O2    0  -0.457  -4.3415  -0.6202  -0.8364
 41S  C19  C  CH1   0  -0.239   2.5910  -2.4989   0.1284
 41S  C18  C  CH2   0  -0.280   1.2217  -1.9003  -0.1854
 41S  C28  C  CH1   0  -0.264   1.4299   0.4576  -2.1864
 41S  N4   N  NH1   0  -0.372   2.8626   2.5417  -0.2838
 41S  O3   O  O     0  -0.449   3.7310   0.5186   0.2051
 41S  S7   S  S     0   1.371   0.1969  -0.0716   1.5121
 41S  O8   O  OS    0  -0.642  -0.0961  -1.2794   2.2655
 41S  O9   O  OS    0  -0.644   0.8882   1.0298   2.1656
 41S  F16  F  F     0  -0.298  -4.7873   1.9533  -0.7468
 41S  C5   C  CH3   0  -0.653   2.9376  -2.4332   1.6085
 41S  C6   C  CH3   0  -0.658   2.6080  -3.9381  -0.3774
 41S  H1   H  HCH1  0   0.277   0.7129   1.4317  -0.5005
 41S  H2   H  HCH3  0   0.239  -4.0241  -2.4866   0.0368
 41S  H3   H  HCH3  0   0.271  -4.9703  -2.4289  -1.4616
 41S  H4   H  HCH3  0   0.234  -3.2093  -2.2285  -1.5259
 41S  H5   H  HOH1  0   0.479   4.0721   3.5162   0.7673
 41S  H6   H  HCH3  0   0.243   2.4932  -0.2813  -3.8938
 41S  H7   H  HCH3  0   0.239   3.5183  -0.1153  -2.4774
 41S  H8   H  HCH3  0   0.227   2.4069  -1.4702  -2.6102
 41S  H9   H  HCH3  0   0.245  -0.0301   0.1758  -3.7500
 41S  H10  H  HCH3  0   0.229  -0.2388  -0.9489  -2.4186
 41S  H11  H  HCH3  0   0.229  -0.7259   0.7322  -2.2296
 41S  H12  H  HCR6  0   0.309  -1.9982  -1.3942   0.3068
 41S  H13  H  HCR6  0   0.298  -3.0097   3.4528   0.3797
 41S  H14  H  HCR6  0   0.294  -0.8925   2.6179   1.3723
 41S  H15  H  HCH1  0   0.234   3.3453  -1.9346  -0.4232
 41S  H16  H  HCH2  0   0.261   0.4561  -2.4826   0.3284
 41S  H17  H  HCH2  0   0.250   1.0059  -2.0173  -1.2458
 41S  H18  H  HCH1  0   0.258   1.6111   1.4732  -2.5531
 41S  H19  H  HNH1  0   0.416   2.1319   3.0969  -0.7060
 41S  H20  H  HCH3  0   0.210   2.2356  -3.0153   2.2086
 41S  H21  H  HCH3  0   0.222   3.9364  -2.8364   1.7827
 41S  H22  H  HCH3  0   0.228   2.9323  -1.4078   1.9755
 41S  H23  H  HCH3  0   0.216   1.8611  -4.5477   0.1375
 41S  H24  H  HCH3  0   0.225   2.3996  -3.9936  -1.4482
 41S  H25  H  HCH3  0   0.232   3.5826  -4.3975  -0.2077
 41S  C7   C  CH3   0  -0.661   2.5230  -0.4064  -2.8108
 41S  C8   C  CH3   0  -0.649   0.0313   0.0777  -2.6658

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
 41S  C8   C28  single    1.526  0.020  1.526
 41S  O9   S7   double    1.455  0.020  1.455
 41S  C7   C28  single    1.527  0.020  1.527
 41S  C28  C1   single    1.546  0.020  1.546
 41S  S7   O8   double    1.453  0.020  1.453
 41S  S7   C10  single    1.775  0.020  1.775
 41S  S7   N6   single    1.645  0.020  1.645
 41S  C10  C11  aromatic  1.395  0.020  1.395
 41S  C10  C15  aromatic  1.380  0.020  1.380
 41S  C11  C12  aromatic  1.385  0.020  1.385
 41S  C1   N6   single    1.458  0.020  1.458
 41S  C1   C2   single    1.530  0.020  1.530
 41S  C15  C14  aromatic  1.392  0.020  1.392
 41S  C12  O17  single    1.336  0.020  1.336
 41S  C12  C13  aromatic  1.402  0.020  1.402
 41S  O17  C3   single    1.417  0.020  1.417
 41S  N6   C18  single    1.462  0.020  1.462
 41S  C14  C13  aromatic  1.372  0.020  1.372
 41S  C13  F16  single    1.335  0.020  1.335
 41S  C2   N4   single    1.346  0.020  1.346
 41S  C2   O3   double    1.214  0.020  1.214
 41S  N4   O5   single    1.361  0.020  1.361
 41S  C18  C19  single    1.527  0.020  1.527
 41S  C19  C5   single    1.522  0.020  1.522
 41S  C19  C6   single    1.526  0.020  1.526
 41S  C1   H1   single    0.970  0.020  1.090
 41S  C3   H2   single    0.970  0.020  1.090
 41S  C3   H3   single    0.970  0.020  1.090
 41S  C3   H4   single    0.970  0.020  1.090
 41S  O5   H5   single    0.850  0.020  0.980
 41S  C7   H6   single    0.970  0.020  1.090
 41S  C7   H7   single    0.970  0.020  1.090
 41S  C7   H8   single    0.970  0.020  1.090
 41S  C8   H9   single    0.970  0.020  1.090
 41S  C8   H10  single    0.970  0.020  1.090
 41S  C8   H11  single    0.970  0.020  1.090
 41S  C11  H12  single    0.930  0.020  1.080
 41S  C14  H13  single    0.930  0.020  1.080
 41S  C15  H14  single    0.930  0.020  1.080
 41S  C19  H15  single    0.970  0.020  1.090
 41S  C18  H16  single    0.970  0.020  1.090
 41S  C18  H17  single    0.970  0.020  1.090
 41S  C28  H18  single    0.970  0.020  1.090
 41S  N4   H19  single    0.860  0.020  1.020
 41S  C5   H20  single    0.970  0.020  1.090
 41S  C5   H21  single    0.970  0.020  1.090
 41S  C5   H22  single    0.970  0.020  1.090
 41S  C6   H23  single    0.970  0.020  1.090
 41S  C6   H24  single    0.970  0.020  1.090
 41S  C6   H25  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
 41S  H1   C1   C28  102.13  3.000
 41S  H1   C1   N6   106.59  3.000
 41S  C28  C1   N6   117.05  3.000
 41S  H1   C1   C2   107.18  3.000
 41S  N6   C1   C2   111.78  3.000
 41S  C28  C1   C2   111.10  3.000
 41S  O3   C2   N4   123.44  3.000
 41S  O3   C2   C1   124.32  3.000
 41S  N4   C2   C1   112.23  3.000
 41S  H4   C3   H3   108.94  3.000
 41S  H4   C3   H2   109.17  3.000
 41S  H3   C3   H2   108.95  3.000
 41S  H4   C3   O17  111.60  3.000
 41S  H3   C3   O17  106.40  3.000
 41S  H2   C3   O17  111.69  3.000
 41S  H5   O5   N4   106.14  3.000
 41S  S7   N6   C18  120.37  3.000
 41S  C18  N6   C1   125.48  3.000
 41S  S7   N6   C1   114.01  3.000
 41S  S7   C10  C15  120.21  3.000
 41S  C15  C10  C11  122.12  3.000
 41S  S7   C10  C11  117.62  3.000
 41S  H12  C11  C12  120.52  3.000
 41S  H12  C11  C10  120.03  3.000
 41S  C12  C11  C10  119.45  3.000
 41S  O17  C12  C13  116.34  3.000
 41S  C13  C12  C11  117.89  3.000
 41S  O17  C12  C11  125.78  3.000
 41S  F16  C13  C14  119.88  3.000
 41S  F16  C13  C12  117.61  3.000
 41S  C14  C13  C12  122.51  3.000
 41S  H13  C14  C15  120.74  3.000
 41S  H13  C14  C13  119.83  3.000
 41S  C15  C14  C13  119.44  3.000
 41S  H14  C15  C14  119.86  3.000
 41S  H14  C15  C10  121.56  3.000
 41S  C14  C15  C10  118.59  3.000
 41S  C12  O17  C3   118.12  3.000
 41S  H15  C19  C6   108.21  3.000
 41S  H15  C19  C5   108.17  3.000
 41S  C6   C19  C5   111.14  3.000
 41S  H15  C19  C18  108.25  3.000
 41S  C6   C19  C18  108.17  3.000
 41S  C5   C19  C18  112.78  3.000
 41S  H17  C18  H16  105.21  3.000
 41S  H17  C18  C19  109.62  3.000
 41S  H16  C18  C19  108.87  3.000
 41S  H17  C18  N6   108.00  3.000
 41S  H16  C18  N6   108.27  3.000
 41S  C19  C18  N6   116.29  3.000
 41S  H18  C28  C8   106.10  3.000
 41S  H18  C28  C7   105.63  3.000
 41S  C8   C28  C7   112.74  3.000
 41S  H18  C28  C1   102.62  3.000
 41S  C7   C28  C1   117.39  3.000
 41S  C8   C28  C1   111.03  3.000
 41S  H19  N4   O5   114.65  3.000
 41S  H19  N4   C2   123.18  3.000
 41S  O5   N4   C2   119.98  3.000
 41S  O9   S7   O8   119.46  3.000
 41S  O8   S7   C10  108.02  3.000
 41S  O9   S7   C10  107.21  3.000
 41S  C10  S7   N6   103.97  3.000
 41S  O8   S7   N6   108.44  3.000
 41S  O9   S7   N6   108.67  3.000
 41S  H22  C5   H21  107.36  3.000
 41S  H22  C5   H20  108.28  3.000
 41S  H21  C5   H20  107.69  3.000
 41S  H22  C5   C19  111.55  3.000
 41S  H21  C5   C19  110.36  3.000
 41S  H20  C5   C19  111.43  3.000
 41S  H25  C6   H24  107.55  3.000
 41S  H25  C6   H23  107.61  3.000
 41S  H24  C6   H23  107.64  3.000
 41S  H25  C6   C19  110.84  3.000
 41S  H24  C6   C19  111.76  3.000
 41S  H23  C6   C19  111.24  3.000
 41S  H8   C7   H7   107.59  3.000
 41S  H8   C7   H6   106.99  3.000
 41S  H7   C7   H6   107.35  3.000
 41S  H8   C7   C28  113.65  3.000
 41S  H7   C7   C28  112.19  3.000
 41S  H6   C7   C28  108.76  3.000
 41S  H11  C8   H10  107.58  3.000
 41S  H11  C8   H9   107.72  3.000
 41S  H10  C8   H9   107.24  3.000
 41S  H11  C8   C28  111.15  3.000
 41S  H10  C8   C28  112.97  3.000
 41S  H9   C8   C28  109.97  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
 41S  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 41S  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 41S  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 41S  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 41S  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 41S  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 41S  CONST_07  O17  C12  C11  C10   180.00   0.0  0
 41S  CONST_08  F16  C13  C12  C11   180.00   0.0  0
 41S  CONST_09  S7   C10  C11  C12   180.00   0.0  0
 41S  CONST_10  S7   C10  C15  C14   180.00   0.0  0
 41S  CONST_11  O17  C12  C13  C14   180.00   0.0  0
 41S  CONST_12  F16  C13  C14  C15   180.00   0.0  0
 41S  CONST_13  H13  C14  C15  C10   180.00   0.0  0
 41S  CONST_14  H14  C15  C10  C11   180.00   0.0  0
 41S  CONST_15  H12  C11  C12  C13   180.00   0.0  0
 41S  CONST_16  O5   N4   C2   C1    180.00   0.0  0
 41S  CONST_17  O3   C2   N4   O5      0.00   0.0  0
 41S  CONST_18  H19  N4   C2   C1      0.00   0.0  0
 41S  Var_01    C11  C12  O17  C3     -2.29  30.0  3
 41S  Var_02    C11  C10  S7   N6     70.40  30.0  2
 41S  Var_03    C10  S7   N6   C1     68.44  30.0  2
 41S  Var_04    H2   C3   O17  C12    62.33  30.0  3
 41S  Var_05    C19  C18  N6   C1     82.30  30.0  3
 41S  Var_06    C5   C19  C18  N6     59.90  30.0  3
 41S  Var_07    H9   C8   C28  C1    167.01  30.0  3
 41S  Var_08    H6   C7   C28  C1   -168.75  30.0  3
 41S  Var_09    H20  C5   C19  C18    62.52  30.0  3
 41S  Var_10    H23  C6   C19  C18   -62.40  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
 41S  chir_01  C1  C28  N6  C2  negativ

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
 41S  plan-1  C10  0.020
 41S  plan-1  C11  0.020
 41S  plan-1  C12  0.020
 41S  plan-1  C13  0.020
 41S  plan-1  C14  0.020
 41S  plan-1  C15  0.020
 41S  plan-1  O17  0.020
 41S  plan-1  S7   0.020
 41S  plan-1  F16  0.020
 41S  plan-1  H12  0.020
 41S  plan-1  H13  0.020
 41S  plan-1  H14  0.020
 41S  plan-2  C1   0.020
 41S  plan-2  C2   0.020
 41S  plan-2  O5   0.020
 41S  plan-2  N4   0.020
 41S  plan-2  O3   0.020
 41S  plan-2  H19  0.020

