# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:53:07 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
#
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
 41R  41R  N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide  ligand  49  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_41R
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
 41R  C1   C  C     0   0.580  -2.8894   1.0374  -0.0121
 41R  C2   C  CH1   0  -0.227  -1.3731   0.9771   0.2226
 41R  C3   C  CH3   0  -0.658   0.4678   1.3308   1.9440
 41R  O4   O  O     0  -0.461  -3.7039   0.8995   0.8794
 41R  C11  C  CH2   0  -0.280  -1.0531  -1.4545   0.9424
 41R  C12  C  CH1   0  -0.244  -1.8781  -2.6906   0.5685
 41R  C13  C  CH3   0  -0.658  -2.0585  -3.5268   1.8326
 41R  C19  C  CR16  0  -0.265   2.4860  -0.6864  -0.2065
 41R  C20  C  CR6   0  -0.083   3.7083  -0.1646   0.1899
 41R  C21  C  CR6   0   0.544   4.0082   1.1227  -0.2428
 41R  C22  C  CR16  0  -0.395   3.1659   1.8773  -1.0332
 41R  N3   N  NH1   0  -0.379  -3.2089   1.2664  -1.2988
 41R  C6   C  CH1   0  -0.261  -1.0067   1.5182   1.6104
 41R  N7   N  N     0  -0.595  -0.9323  -0.3973  -0.0678
 41R  S8   S  S     0   1.381   0.0319  -0.6204  -1.3842
 41R  O9   O  OS    0  -0.635   0.2033  -2.0517  -1.5604
 41R  O10  O  OS    0  -0.652  -0.5199   0.1752  -2.4747
 41R  C17  C  CH3   0  -0.659  -3.2230  -2.3487  -0.0544
 41R  C18  C  CR6   0  -0.177   1.6137   0.0632  -0.9892
 41R  C23  C  CR16  0  -0.247   1.9463   1.3407  -1.4144
 41R  C25  C  CH3   0  -0.715   4.6688  -0.9428   1.0345
 41R  C4   C  CH3   0  -0.659  -1.3625   3.0036   1.6782
 41R  H1   H  HCH1  0   0.286  -0.8901   1.6400  -0.5018
 41R  H2   H  HCH3  0   0.221   1.1090   1.8712   1.2458
 41R  H3   H  HCH3  0   0.244   0.6686   1.7223   2.9416
 41R  H4   H  HCH3  0   0.239   0.7780   0.2871   1.9400
 41R  H5   H  HOH1  0   0.479  -4.8663   1.9715  -1.8176
 41R  H6   H  HCH2  0   0.263  -1.5235  -0.9843   1.8063
 41R  H7   H  HCH2  0   0.252  -0.0633  -1.7706   1.2862
 41R  H8   H  HCH1  0   0.238  -1.3116  -3.2893  -0.1455
 41R  H9   H  HCH3  0   0.217  -2.6492  -2.9914   2.5798
 41R  H10  H  HCH3  0   0.234  -2.5763  -4.4598   1.6076
 41R  H11  H  HCH3  0   0.228  -1.1000  -3.7848   2.2870
 41R  H12  H  HCR6  0   0.288   2.2280  -1.6909   0.1039
 41R  H13  H  HCR6  0   0.295   3.4571   2.8695  -1.3508
 41R  H14  H  HNH1  0   0.413  -2.5208   1.1525  -2.0325
 41R  H15  H  HCH1  0   0.244  -1.6017   0.9984   2.3656
 41R  H16  H  HCH3  0   0.220  -3.8382  -1.7564   0.6245
 41R  H17  H  HCH3  0   0.221  -3.1088  -1.7878  -0.9826
 41R  H18  H  HCH3  0   0.231  -3.7714  -3.2610  -0.2944
 41R  H19  H  HCR6  0   0.295   1.2812   1.9211  -2.0379
 41R  H20  H  HCH3  0   0.260   5.6109  -1.1152   0.5133
 41R  H21  H  HCH3  0   0.259   4.9011  -0.4189   1.9619
 41R  H22  H  HCH3  0   0.256   4.2500  -1.9123   1.2950
 41R  H23  H  HCH3  0   0.222  -0.7831   3.5774   0.9514
 41R  H24  H  HCH3  0   0.241  -2.4190   3.1935   1.4930
 41R  H25  H  HCH3  0   0.241  -1.1315   3.3978   2.6682
 41R  F24  F  F     0  -0.299   5.1828   1.6490   0.1219
 41R  O5   O  OH1   0  -0.544  -4.4988   1.0858  -1.7048

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
 41R  O10  S8   double    1.458  0.020  1.458
 41R  C4   C6   single    1.529  0.020  1.529
 41R  O9   S8   double    1.452  0.020  1.452
 41R  C3   C6   single    1.523  0.020  1.523
 41R  S8   C18  single    1.768  0.020  1.768
 41R  S8   N7   single    1.647  0.020  1.647
 41R  C6   C2   single    1.534  0.020  1.534
 41R  C18  C19  aromatic  1.391  0.020  1.391
 41R  C18  C23  aromatic  1.387  0.020  1.387
 41R  C19  C20  aromatic  1.387  0.020  1.387
 41R  C23  C22  aromatic  1.386  0.020  1.386
 41R  C2   N7   single    1.472  0.020  1.472
 41R  C2   C1   single    1.536  0.020  1.536
 41R  C20  C25  single    1.497  0.020  1.497
 41R  C20  C21  aromatic  1.391  0.020  1.391
 41R  C22  C21  aromatic  1.380  0.020  1.380
 41R  N7   C11  single    1.467  0.020  1.467
 41R  C21  F24  single    1.338  0.020  1.338
 41R  N3   C1   single    1.345  0.020  1.345
 41R  N3   O5   single    1.364  0.020  1.364
 41R  C1   O4   double    1.215  0.020  1.215
 41R  C11  C12  single    1.532  0.020  1.532
 41R  C12  C13  single    1.526  0.020  1.526
 41R  C12  C17  single    1.521  0.020  1.521
 41R  C2   H1   single    0.970  0.020  1.090
 41R  C3   H2   single    0.970  0.020  1.090
 41R  C3   H3   single    0.970  0.020  1.090
 41R  C3   H4   single    0.970  0.020  1.090
 41R  O5   H5   single    0.850  0.020  0.980
 41R  C11  H6   single    0.970  0.020  1.090
 41R  C11  H7   single    0.970  0.020  1.090
 41R  C12  H8   single    0.970  0.020  1.090
 41R  C13  H9   single    0.970  0.020  1.090
 41R  C13  H10  single    0.970  0.020  1.090
 41R  C13  H11  single    0.970  0.020  1.090
 41R  C19  H12  single    0.930  0.020  1.080
 41R  C22  H13  single    0.930  0.020  1.080
 41R  N3   H14  single    0.890  0.020  1.040
 41R  C6   H15  single    0.970  0.020  1.090
 41R  C17  H16  single    0.970  0.020  1.090
 41R  C17  H17  single    0.970  0.020  1.090
 41R  C17  H18  single    0.970  0.020  1.090
 41R  C23  H19  single    0.930  0.020  1.080
 41R  C25  H20  single    0.970  0.020  1.090
 41R  C25  H21  single    0.970  0.020  1.090
 41R  C25  H22  single    0.970  0.020  1.090
 41R  C4   H23  single    0.970  0.020  1.090
 41R  C4   H24  single    0.970  0.020  1.090
 41R  C4   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
 41R  N3   C1   O4   124.17  3.000
 41R  O4   C1   C2   123.04  3.000
 41R  N3   C1   C2   112.79  3.000
 41R  H1   C2   N7   107.63  3.000
 41R  H1   C2   C6   106.25  3.000
 41R  N7   C2   C6   115.86  3.000
 41R  H1   C2   C1   108.11  3.000
 41R  N7   C2   C1   107.59  3.000
 41R  C6   C2   C1   111.12  3.000
 41R  H4   C3   H3   107.16  3.000
 41R  H4   C3   H2   107.76  3.000
 41R  H3   C3   H2   107.42  3.000
 41R  H4   C3   C6   113.13  3.000
 41R  H3   C3   C6   109.54  3.000
 41R  H2   C3   C6   111.58  3.000
 41R  H7   C11  H6   105.42  3.000
 41R  H7   C11  N7   110.48  3.000
 41R  H6   C11  N7   105.68  3.000
 41R  H7   C11  C12  109.30  3.000
 41R  H6   C11  C12  108.00  3.000
 41R  N7   C11  C12  117.23  3.000
 41R  H8   C12  C17  108.34  3.000
 41R  H8   C12  C13  107.63  3.000
 41R  C17  C12  C13  110.96  3.000
 41R  H8   C12  C11  108.84  3.000
 41R  C17  C12  C11  113.24  3.000
 41R  C13  C12  C11  107.66  3.000
 41R  H11  C13  H10  107.49  3.000
 41R  H11  C13  H9   107.81  3.000
 41R  H10  C13  H9   107.68  3.000
 41R  H11  C13  C12  111.74  3.000
 41R  H10  C13  C12  110.73  3.000
 41R  H9   C13  C12  111.21  3.000
 41R  H12  C19  C18  120.79  3.000
 41R  H12  C19  C20  118.50  3.000
 41R  C18  C19  C20  120.71  3.000
 41R  C25  C20  C21  121.22  3.000
 41R  C21  C20  C19  116.71  3.000
 41R  C25  C20  C19  122.08  3.000
 41R  F24  C21  C22  118.49  3.000
 41R  F24  C21  C20  117.95  3.000
 41R  C22  C21  C20  123.56  3.000
 41R  H13  C22  C23  120.75  3.000
 41R  H13  C22  C21  120.37  3.000
 41R  C23  C22  C21  118.88  3.000
 41R  H14  N3   O5   114.34  3.000
 41R  H14  N3   C1   120.84  3.000
 41R  O5   N3   C1   119.12  3.000
 41R  H15  C6   C4   107.74  3.000
 41R  H15  C6   C3   108.49  3.000
 41R  C4   C6   C3   109.58  3.000
 41R  H15  C6   C2   109.11  3.000
 41R  C3   C6   C2   112.70  3.000
 41R  C4   C6   C2   109.10  3.000
 41R  S8   N7   C11  120.06  3.000
 41R  C11  N7   C2   120.81  3.000
 41R  S8   N7   C2   117.35  3.000
 41R  C18  S8   O10  107.14  3.000
 41R  C18  S8   O9   107.61  3.000
 41R  O10  S8   O9   119.45  3.000
 41R  C18  S8   N7   107.03  3.000
 41R  O9   S8   N7   107.43  3.000
 41R  O10  S8   N7   107.60  3.000
 41R  H18  C17  H17  107.18  3.000
 41R  H18  C17  H16  107.90  3.000
 41R  H17  C17  H16  108.03  3.000
 41R  H18  C17  C12  110.28  3.000
 41R  H17  C17  C12  111.81  3.000
 41R  H16  C17  C12  111.46  3.000
 41R  C23  C18  S8   120.15  3.000
 41R  C23  C18  C19  121.22  3.000
 41R  S8   C18  C19  118.58  3.000
 41R  H19  C23  C18  121.59  3.000
 41R  H19  C23  C22  119.49  3.000
 41R  C18  C23  C22  118.91  3.000
 41R  H22  C25  H21  107.86  3.000
 41R  H22  C25  H20  107.83  3.000
 41R  H21  C25  H20  107.37  3.000
 41R  H22  C25  C20  110.57  3.000
 41R  H21  C25  C20  111.52  3.000
 41R  H20  C25  C20  111.52  3.000
 41R  H25  C4   H24  107.26  3.000
 41R  H25  C4   H23  107.56  3.000
 41R  H24  C4   H23  108.05  3.000
 41R  H25  C4   C6   110.01  3.000
 41R  H24  C4   C6   112.80  3.000
 41R  H23  C4   C6   110.94  3.000
 41R  H5   O5   N3   105.86  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
 41R  CONST_01  C22  C23  C18  C19     0.00   0.0  0
 41R  CONST_02  C22  C21  C20  C19     0.00   0.0  0
 41R  CONST_03  C23  C18  C19  C20     0.00   0.0  0
 41R  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 41R  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 41R  CONST_06  C18  C23  C22  C21     0.00   0.0  0
 41R  CONST_07  F24  C21  C20  C19   180.00   0.0  0
 41R  CONST_08  S8   C18  C19  C20   180.00   0.0  0
 41R  CONST_09  S8   C18  C23  C22   180.00   0.0  0
 41R  CONST_10  C25  C20  C21  C22   180.00   0.0  0
 41R  CONST_11  C25  C20  C19  C18   180.00   0.0  0
 41R  CONST_12  F24  C21  C22  C23   180.00   0.0  0
 41R  CONST_13  H19  C23  C18  C19   180.00   0.0  0
 41R  CONST_14  H13  C22  C21  C20   180.00   0.0  0
 41R  CONST_15  H12  C19  C20  C21   180.00   0.0  0
 41R  CONST_16  O5   N3   C1   C2    180.00   0.0  0
 41R  CONST_17  O5   N3   C1   O4      0.00   0.0  0
 41R  Var_01    O10  S8   C18  C19  -165.10  30.0  2
 41R  Var_02    H20  C25  C20  C19   118.04  30.0  2
 41R  Var_03    C18  S8   N7   C2     71.34  30.0  1
 41R  Var_04    C12  C11  N7   C2    122.08  30.0  3
 41R  Var_05    N7   C11  C12  C13  -170.58  30.0  3
 41R  Var_06    H23  C4   C6   C2    -62.54  30.0  3
 41R  Var_07    H2   C3   C6   C2     61.77  30.0  3
 41R  Var_08    H9   C13  C12  C11    64.61  30.0  3
 41R  Var_09    H16  C17  C12  C11   -59.76  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
 41R  chir_01  C2  C6  N7  C1  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
 41R  plan-1  C19  0.020
 41R  plan-1  C20  0.020
 41R  plan-1  C21  0.020
 41R  plan-1  C22  0.020
 41R  plan-1  S8   0.020
 41R  plan-1  C18  0.020
 41R  plan-1  C23  0.020
 41R  plan-1  C25  0.020
 41R  plan-1  H12  0.020
 41R  plan-1  H13  0.020
 41R  plan-1  H19  0.020
 41R  plan-1  F24  0.020
 41R  plan-2  C1   0.020
 41R  plan-2  C2   0.020
 41R  plan-2  O4   0.020
 41R  plan-2  N3   0.020
 41R  plan-2  H14  0.020
 41R  plan-2  O5   0.020

