# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:23:17 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cccc(c1)[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
 41T  41T  N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide  ligand  53  25  .  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_41T
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
 41T  C1   C  CH1   0  -0.197   2.2937  -0.0884  -0.0532
 41T  C2   C  C     0   0.561   1.9090   1.3140  -0.5305
 41T  O5   O  OH1   0  -0.536   1.4466   2.5694  -2.4588
 41T  N6   N  N     0  -0.583   1.1102  -0.8979   0.2677
 41T  C7   C  CH2   0  -0.296   0.5974  -1.7250  -0.8331
 41T  C8   C  CH1   0  -0.247   1.4214  -2.9852  -1.0901
 41T  C9   C  CH3   0  -0.649   1.3740  -3.9553   0.0825
 41T  C10  C  CH3   0  -0.655   0.9118  -3.6457  -2.3677
 41T  C14  C  CR6   0  -0.165  -1.1713   0.5750   0.8994
 41T  C15  C  CR16  0  -0.296  -2.2117   0.0800   0.1219
 41T  C16  C  CR6   0   0.098  -3.1879   0.9415  -0.3614
 41T  C19  C  CR16  0  -0.216  -1.1121   1.9185   1.2426
 41T  C20  C  CH2   0  -0.206  -4.3363   0.3982  -1.1597
 41T  C22  C  CH3   0  -0.397  -6.4329  -0.6066  -0.9108
 41T  O3   O  O     0  -0.454   1.6615   2.2299   0.2291
 41T  N4   N  NH1   0  -0.372   1.8769   1.4246  -1.8683
 41T  S11  S  S     0   1.371   0.0691  -0.5485   1.5017
 41T  O12  O  OS    0  -0.648  -0.6270  -1.7884   1.8105
 41T  O13  O  OS    0  -0.638   0.8152   0.1211   2.5515
 41T  C17  C  CR16  0  -0.281  -3.1208   2.2908  -0.0291
 41T  C18  C  CR16  0  -0.237  -2.0962   2.7739   0.7712
 41T  O21  O  O2    0  -0.481  -5.3225  -0.0435  -0.2567
 41T  C23  C  CH1   0  -0.250   3.3977  -0.0275   1.0103
 41T  C25  C  CH3   0  -0.668   4.6476   0.5868   0.3814
 41T  H1   H  HCH1  0   0.277   2.7379  -0.6218  -0.8996
 41T  H2   H  HOH1  0   0.479   2.2310   3.1158  -2.6039
 41T  H3   H  HCH2  0   0.264  -0.4248  -2.0325  -0.6211
 41T  H4   H  HCH2  0   0.248   0.5452  -1.1165  -1.7410
 41T  H5   H  HCH1  0   0.228   2.4653  -2.6997  -1.2622
 41T  H6   H  HCH3  0   0.226   1.9731  -4.8407  -0.1345
 41T  H7   H  HCH3  0   0.237   1.7597  -3.5102   0.9980
 41T  H8   H  HCH3  0   0.217   0.3513  -4.2848   0.2767
 41T  H9   H  HCH3  0   0.230   0.9655  -2.9688  -3.2222
 41T  H10  H  HCH3  0   0.236   1.5019  -4.5301  -2.6096
 41T  H11  H  HCH3  0   0.220  -0.1278  -3.9640  -2.2597
 41T  H12  H  HCR6  0   0.279  -2.2833  -0.9747  -0.1110
 41T  H13  H  HCR6  0   0.279  -0.3173   2.2977   1.8658
 41T  H14  H  HCH2  0   0.220  -4.7348   1.1749  -1.8263
 41T  H15  H  HCH2  0   0.217  -3.9948  -0.4286  -1.7970
 41T  H16  H  HCH3  0   0.206  -6.9387   0.1166  -1.5614
 41T  H17  H  HCH3  0   0.206  -6.1529  -1.4722  -1.5230
 41T  H18  H  HCH3  0   0.236  -7.1380  -0.9361  -0.1487
 41T  H19  H  HCH3  0   0.236   4.5497  -1.3543   2.2588
 41T  H20  H  HCH3  0   0.234   2.8687  -1.8421   2.0958
 41T  H21  H  HCH3  0   0.215   3.9934  -2.1035   0.7635
 41T  H22  H  HNH1  0   0.418   2.1076   0.6717  -2.5008
 41T  H23  H  HCR6  0   0.265  -3.8813   2.9697  -0.3958
 41T  H24  H  HCR6  0   0.270  -2.0629   3.8224   1.0347
 41T  H25  H  HCH1  0   0.251   3.0762   0.6146   1.8298
 41T  H26  H  HCH3  0   0.221   4.9916  -0.0048  -0.4705
 41T  H27  H  HCH3  0   0.237   4.4885   1.6092   0.0358
 41T  H28  H  HCH3  0   0.243   5.4583   0.6202   1.1094
 41T  C24  C  CH3   0  -0.656   3.7134  -1.4113   1.5615

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
 41T  O13  S11  double    1.452  0.020  1.452
 41T  C25  C23  single    1.528  0.020  1.528
 41T  O12  S11  double    1.455  0.020  1.455
 41T  C24  C23  single    1.523  0.020  1.523
 41T  C22  O21  single    1.406  0.020  1.406
 41T  S11  C14  single    1.779  0.020  1.779
 41T  S11  N6   single    1.652  0.020  1.652
 41T  O21  C20  single    1.408  0.020  1.408
 41T  C23  C1   single    1.534  0.020  1.534
 41T  C14  C15  aromatic  1.390  0.020  1.390
 41T  C14  C19  aromatic  1.388  0.020  1.388
 41T  C15  C16  aromatic  1.389  0.020  1.389
 41T  C19  C18  aromatic  1.386  0.020  1.386
 41T  C1   N6   single    1.469  0.020  1.469
 41T  C1   C2   single    1.531  0.020  1.531
 41T  C16  C20  single    1.500  0.020  1.500
 41T  C16  C17  aromatic  1.391  0.020  1.391
 41T  N6   C7   single    1.469  0.020  1.469
 41T  C18  C17  aromatic  1.387  0.020  1.387
 41T  C2   N4   single    1.343  0.020  1.343
 41T  C2   O3   double    1.215  0.020  1.215
 41T  N4   O5   single    1.358  0.020  1.358
 41T  C7   C8   single    1.528  0.020  1.528
 41T  C8   C9   single    1.523  0.020  1.523
 41T  C8   C10  single    1.526  0.020  1.526
 41T  C1   H1   single    0.970  0.020  1.090
 41T  O5   H2   single    0.850  0.020  0.980
 41T  C7   H3   single    0.970  0.020  1.090
 41T  C7   H4   single    0.970  0.020  1.090
 41T  C8   H5   single    0.970  0.020  1.090
 41T  C9   H6   single    0.970  0.020  1.090
 41T  C9   H7   single    0.970  0.020  1.090
 41T  C9   H8   single    0.970  0.020  1.090
 41T  C10  H9   single    0.970  0.020  1.090
 41T  C10  H10  single    0.970  0.020  1.090
 41T  C10  H11  single    0.970  0.020  1.090
 41T  C15  H12  single    0.930  0.020  1.080
 41T  C19  H13  single    0.930  0.020  1.080
 41T  C20  H14  single    0.970  0.020  1.090
 41T  C20  H15  single    0.970  0.020  1.090
 41T  C22  H16  single    0.970  0.020  1.090
 41T  C22  H17  single    0.970  0.020  1.090
 41T  C22  H18  single    0.970  0.020  1.090
 41T  C24  H19  single    0.970  0.020  1.090
 41T  C24  H20  single    0.970  0.020  1.090
 41T  C24  H21  single    0.970  0.020  1.090
 41T  N4   H22  single    0.860  0.020  1.020
 41T  C17  H23  single    0.930  0.020  1.080
 41T  C18  H24  single    0.930  0.020  1.080
 41T  C23  H25  single    0.970  0.020  1.090
 41T  C25  H26  single    0.970  0.020  1.090
 41T  C25  H27  single    0.970  0.020  1.090
 41T  C25  H28  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
 41T  H1   C1   C23  105.27  3.000
 41T  H1   C1   N6   103.13  3.000
 41T  C23  C1   N6   116.75  3.000
 41T  H1   C1   C2   107.90  3.000
 41T  N6   C1   C2   111.74  3.000
 41T  C23  C1   C2   111.15  3.000
 41T  N4   C2   O3   123.76  3.000
 41T  O3   C2   C1   123.14  3.000
 41T  N4   C2   C1   113.09  3.000
 41T  H2   O5   N4   106.53  3.000
 41T  S11  N6   C7   117.31  3.000
 41T  C7   N6   C1   115.32  3.000
 41T  S11  N6   C1   123.66  3.000
 41T  H4   C7   H3   105.90  3.000
 41T  H4   C7   C8   110.18  3.000
 41T  H3   C7   C8   107.84  3.000
 41T  H4   C7   N6   108.98  3.000
 41T  H3   C7   N6   109.93  3.000
 41T  C8   C7   N6   113.72  3.000
 41T  H5   C8   C10  107.43  3.000
 41T  H5   C8   C9   108.46  3.000
 41T  C10  C8   C9   111.02  3.000
 41T  H5   C8   C7   108.99  3.000
 41T  C10  C8   C7   108.53  3.000
 41T  C9   C8   C7   112.29  3.000
 41T  H8   C9   H7   107.80  3.000
 41T  H8   C9   H6   107.75  3.000
 41T  H7   C9   H6   107.73  3.000
 41T  H8   C9   C8   111.00  3.000
 41T  H7   C9   C8   112.10  3.000
 41T  H6   C9   C8   110.29  3.000
 41T  H11  C10  H10  107.50  3.000
 41T  H11  C10  H9   107.75  3.000
 41T  H10  C10  H9   107.63  3.000
 41T  H11  C10  C8   111.17  3.000
 41T  H10  C10  C8   110.86  3.000
 41T  H9   C10  C8   111.75  3.000
 41T  S11  C14  C19  119.87  3.000
 41T  C19  C14  C15  121.00  3.000
 41T  S11  C14  C15  119.11  3.000
 41T  H12  C15  C16  118.89  3.000
 41T  H12  C15  C14  121.12  3.000
 41T  C16  C15  C14  119.99  3.000
 41T  C17  C16  C20  121.01  3.000
 41T  C17  C16  C15  118.99  3.000
 41T  C20  C16  C15  119.90  3.000
 41T  H13  C19  C18  120.16  3.000
 41T  H13  C19  C14  120.96  3.000
 41T  C18  C19  C14  118.87  3.000
 41T  H15  C20  H14  107.03  3.000
 41T  H15  C20  O21  110.71  3.000
 41T  H14  C20  O21  110.91  3.000
 41T  H15  C20  C16  110.07  3.000
 41T  H14  C20  C16  110.15  3.000
 41T  O21  C20  C16  107.97  3.000
 41T  H18  C22  H17  108.49  3.000
 41T  H18  C22  H16  108.43  3.000
 41T  H17  C22  H16  107.89  3.000
 41T  H18  C22  O21  107.86  3.000
 41T  H17  C22  O21  111.97  3.000
 41T  H16  C22  O21  112.10  3.000
 41T  H22  N4   O5   115.37  3.000
 41T  H22  N4   C2   123.85  3.000
 41T  O5   N4   C2   120.68  3.000
 41T  O13  S11  O12  119.04  3.000
 41T  O12  S11  C14  106.05  3.000
 41T  O13  S11  C14  108.18  3.000
 41T  C14  S11  N6   108.67  3.000
 41T  O12  S11  N6   106.25  3.000
 41T  O13  S11  N6   108.30  3.000
 41T  H23  C17  C18  119.71  3.000
 41T  H23  C17  C16  119.54  3.000
 41T  C18  C17  C16  120.75  3.000
 41T  H24  C18  C17  120.07  3.000
 41T  H24  C18  C19  119.56  3.000
 41T  C17  C18  C19  120.37  3.000
 41T  C22  O21  C20  112.35  3.000
 41T  H25  C23  C25  108.30  3.000
 41T  H25  C23  C24  108.93  3.000
 41T  C25  C23  C24  110.17  3.000
 41T  H25  C23  C1   109.41  3.000
 41T  C24  C23  C1   111.35  3.000
 41T  C25  C23  C1   108.62  3.000
 41T  H28  C25  H27  106.94  3.000
 41T  H28  C25  H26  107.65  3.000
 41T  H27  C25  H26  107.83  3.000
 41T  H28  C25  C23  110.23  3.000
 41T  H27  C25  C23  112.83  3.000
 41T  H26  C25  C23  111.14  3.000
 41T  H21  C24  H20  107.85  3.000
 41T  H21  C24  H19  107.67  3.000
 41T  H20  C24  H19  107.58  3.000
 41T  H21  C24  C23  111.37  3.000
 41T  H20  C24  C23  112.12  3.000
 41T  H19  C24  C23  110.06  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
 41T  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 41T  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 41T  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 41T  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 41T  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 41T  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 41T  CONST_07  C20  C16  C15  C14   180.00   0.0  0
 41T  CONST_08  S11  C14  C15  C16   180.00   0.0  0
 41T  CONST_09  C18  C17  C16  C20   180.00   0.0  0
 41T  CONST_10  C18  C19  C14  S11   180.00   0.0  0
 41T  CONST_11  H24  C18  C19  C14   180.00   0.0  0
 41T  CONST_12  H13  C19  C14  C15   180.00   0.0  0
 41T  CONST_13  H23  C17  C16  C15   180.00   0.0  0
 41T  CONST_14  H12  C15  C14  C19   180.00   0.0  0
 41T  CONST_15  O5   N4   C2   C1    180.00   0.0  0
 41T  CONST_16  O3   C2   N4   O5      0.00   0.0  0
 41T  CONST_17  H22  N4   C2   C1      0.00   0.0  0
 41T  Var_01    C15  C14  S11  N6     77.64  30.0  2
 41T  Var_02    O21  C20  C16  C15    84.48  30.0  2
 41T  Var_03    C14  S11  N6   C1     87.26  30.0  2
 41T  Var_04    C8   C7   N6   C1     76.82  30.0  3
 41T  Var_05    C9   C8   C7   N6     64.85  30.0  3
 41T  Var_06    H26  C25  C23  C1    -59.36  30.0  3
 41T  Var_07    H19  C24  C23  C1    175.76  30.0  3
 41T  Var_08    H6   C9   C8   C7   -179.91  30.0  3
 41T  Var_09    H9   C10  C8   C7     57.65  30.0  3
 41T  Var_10    H16  C22  O21  C20   -61.61  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
 41T  chir_01  C1  C23  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
 41T  plan-1  C14  0.020
 41T  plan-1  C15  0.020
 41T  plan-1  C16  0.020
 41T  plan-1  C19  0.020
 41T  plan-1  C20  0.020
 41T  plan-1  S11  0.020
 41T  plan-1  C17  0.020
 41T  plan-1  C18  0.020
 41T  plan-1  H12  0.020
 41T  plan-1  H13  0.020
 41T  plan-1  H23  0.020
 41T  plan-1  H24  0.020
 41T  plan-2  C1   0.020
 41T  plan-2  C2   0.020
 41T  plan-2  O5   0.020
 41T  plan-2  O3   0.020
 41T  plan-2  N4   0.020
 41T  plan-2  H22  0.020

