# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:17:07 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
#
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
 JCG  JCG  (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide  ligand  59  34  .  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_JCG
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
 JCG  C10  C  CR6   0   0.582    1.4028   1.0413  -1.1291
 JCG  C12  C  CR6   0  -0.161   -2.1985   0.4666   0.0008
 JCG  C13  C  CR6   0   0.542   -3.0630   1.3080  -0.6951
 JCG  C15  C  CR16  0  -0.500   -4.4278   1.1431  -0.7094
 JCG  C16  C  CR6   0   0.406   -4.9934   0.0817  -0.0008
 JCG  C01  C  CH3   0  -0.652    5.9154   0.7119  -1.6268
 JCG  C02  C  CT    0  -0.462    5.6367  -0.1736  -0.4081
 JCG  C03  C  CH2   0  -0.433    4.1413  -0.1972  -0.0579
 JCG  C06  C  CR16  0   0.068    1.3031   0.7335   1.2550
 JCG  C07  C  CR16  0  -0.449   -0.0405   0.5644   1.2504
 JCG  C08  C  CR6   0   0.234   -0.7363   0.6511   0.0143
 JCG  C09  C  CR16  0  -0.518   -0.0237   0.8807  -1.1273
 JCG  C18  C  CH2   0  -0.275   -6.9703  -1.1000   0.6047
 JCG  C19  C  CR6   0   0.100   -8.4369  -0.9877   0.3209
 JCG  C20  C  CR16  0  -0.295   -9.2830  -0.3409   1.2158
 JCG  C21  C  CR16  0  -0.241  -10.6373  -0.2097   0.9374
 JCG  C22  C  CR16  0  -0.261  -11.1556  -0.7225  -0.2442
 JCG  C23  C  CR16  0  -0.243  -10.3166  -1.3688  -1.1439
 JCG  C24  C  CR16  0  -0.288   -8.9644  -1.4993  -0.8618
 JCG  C25  C  CR16  0  -0.382   -4.1659  -0.7796   0.7185
 JCG  C26  C  CR16  0  -0.262   -2.7958  -0.5700   0.7135
 JCG  C27  C  C     0   0.587    6.0868  -1.6347  -0.6653
 JCG  F14  F  F     0  -0.302   -2.5570   2.3503  -1.3686
 JCG  N05  N  NR6   0  -0.509    2.0064   0.9774   0.1229
 JCG  N29  N  NH1   0  -0.362    7.3408  -1.7733  -1.1138
 JCG  O11  O  O     0  -0.518    2.0830   1.2234  -2.1370
 JCG  O17  O  O2    0  -0.462   -6.3281  -0.0216  -0.0707
 JCG  O28  O  O     0  -0.442    5.3363  -2.5736  -0.4896
 JCG  O30  O  OH1   0  -0.533    7.7925  -2.9985  -1.4858
 JCG  S31  S  S     0   1.218    6.6303   0.5226   0.9725
 JCG  H1   H  HCR6  0   0.289   -5.0549   1.8330  -1.2599
 JCG  H2   H  HCH3  0   0.271    5.6058   1.7403  -1.4555
 JCG  H3   H  HCH3  0   0.265    6.9637   0.7320  -1.9153
 JCG  H4   H  HCH3  0   0.282    5.3461   0.3307  -2.4739
 JCG  H5   H  HCH2  0   0.292    3.6537  -0.6645  -0.9149
 JCG  H6   H  HCH2  0   0.273    3.9566  -0.8657   0.7845
 JCG  H7   H  HCH2  0   0.277    3.6799   1.5313   1.1925
 JCG  H8   H  HCH2  0   0.276    3.7425   1.9025  -0.5188
 JCG  H9   H  HCR6  0   0.308    1.8789   0.6964   2.1694
 JCG  H10  H  HCR6  0   0.277   -0.5602   0.3951   2.1814
 JCG  H11  H  HCR6  0   0.265   -0.5050   0.9216  -2.0947
 JCG  H12  H  HCH2  0   0.248   -6.7798  -1.0411   1.6807
 JCG  H13  H  HCH2  0   0.248   -6.5781  -2.0563   0.2443
 JCG  H14  H  HCR6  0   0.256   -8.8833   0.0595   2.1398
 JCG  H15  H  HCR6  0   0.259  -11.2863   0.2920   1.6434
 JCG  H16  H  HCR6  0   0.259  -12.2111  -0.6229  -0.4625
 JCG  H17  H  HCR6  0   0.259  -10.7168  -1.7745  -2.0638
 JCG  H18  H  HCR6  0   0.255   -8.3160  -2.0105  -1.5637
 JCG  H19  H  HCR6  0   0.290   -4.5622  -1.6133   1.2803
 JCG  H20  H  HCR6  0   0.276   -2.1678  -1.2531   1.2714
 JCG  H21  H  HCH3  0   0.300    6.6444  -1.5644   2.1291
 JCG  H22  H  HCH3  0   0.328    6.9425  -0.1581   3.1781
 JCG  H23  H  HCH3  0   0.297    5.2868  -0.5210   2.6408
 JCG  H24  H  HNH1  0   0.422    8.0011  -1.0172  -1.2173
 JCG  H25  H  HOH1  0   0.480    8.1832  -3.4025  -0.6986
 JCG  C04  C  CH2   0  -0.328    3.4538   1.1435   0.2033
 JCG  C32  C  CH3   0  -0.793    6.3366  -0.5476   2.3607
 JCG  O33  O  OS    0  -0.667    8.0443   0.4373   0.6051
 JCG  O34  O  OS    0  -0.654    6.1046   1.8496   1.2882

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
 JCG  O30  N29  single    1.358  0.020  1.358
 JCG  N29  C27  single    1.339  0.020  1.339
 JCG  C27  O28  double    1.215  0.020  1.215
 JCG  C27  C02  single    1.550  0.020  1.550
 JCG  C04  N05  single    1.459  0.020  1.459
 JCG  C04  C03  single    1.529  0.020  1.529
 JCG  C01  C02  single    1.532  0.020  1.532
 JCG  C02  C03  single    1.536  0.020  1.536
 JCG  C02  S31  single    1.838  0.020  1.838
 JCG  N05  C06  single    1.355  0.020  1.355
 JCG  N05  C10  single    1.391  0.020  1.391
 JCG  C06  C07  double    1.354  0.020  1.354
 JCG  O33  S31  double    1.464  0.020  1.464
 JCG  O11  C10  double    1.230  0.020  1.230
 JCG  S31  C32  single    1.777  0.020  1.777
 JCG  S31  O34  double    1.462  0.020  1.462
 JCG  C10  C09  single    1.435  0.020  1.435
 JCG  C07  C08  single    1.421  0.020  1.421
 JCG  C09  C08  double    1.365  0.020  1.365
 JCG  C08  C12  single    1.474  0.020  1.474
 JCG  C26  C12  aromatic  1.393  0.020  1.393
 JCG  C26  C25  aromatic  1.386  0.020  1.386
 JCG  C12  C13  aromatic  1.393  0.020  1.393
 JCG  C25  C16  aromatic  1.394  0.020  1.394
 JCG  C13  F14  single    1.340  0.020  1.340
 JCG  C13  C15  aromatic  1.375  0.020  1.375
 JCG  C16  C15  aromatic  1.396  0.020  1.396
 JCG  C16  O17  single    1.340  0.020  1.340
 JCG  C18  O17  single    1.425  0.020  1.425
 JCG  C18  C19  single    1.498  0.020  1.498
 JCG  C19  C24  aromatic  1.392  0.020  1.392
 JCG  C19  C20  aromatic  1.391  0.020  1.391
 JCG  C24  C23  aromatic  1.387  0.020  1.387
 JCG  C20  C21  aromatic  1.389  0.020  1.389
 JCG  C23  C22  aromatic  1.390  0.020  1.390
 JCG  C21  C22  aromatic  1.388  0.020  1.388
 JCG  C15  H1   single    0.930  0.020  1.080
 JCG  C01  H2   single    0.970  0.020  1.090
 JCG  C01  H3   single    0.970  0.020  1.090
 JCG  C01  H4   single    0.970  0.020  1.090
 JCG  C03  H5   single    0.970  0.020  1.090
 JCG  C03  H6   single    0.970  0.020  1.090
 JCG  C04  H7   single    0.970  0.020  1.090
 JCG  C04  H8   single    0.970  0.020  1.090
 JCG  C06  H9   single    0.930  0.020  1.080
 JCG  C07  H10  single    0.930  0.020  1.080
 JCG  C09  H11  single    0.930  0.020  1.080
 JCG  C18  H12  single    0.970  0.020  1.090
 JCG  C18  H13  single    0.970  0.020  1.090
 JCG  C20  H14  single    0.930  0.020  1.080
 JCG  C21  H15  single    0.930  0.020  1.080
 JCG  C22  H16  single    0.930  0.020  1.080
 JCG  C23  H17  single    0.930  0.020  1.080
 JCG  C24  H18  single    0.930  0.020  1.080
 JCG  C25  H19  single    0.930  0.020  1.080
 JCG  C26  H20  single    0.930  0.020  1.080
 JCG  C32  H21  single    0.970  0.020  1.090
 JCG  C32  H22  single    0.970  0.020  1.090
 JCG  C32  H23  single    0.970  0.020  1.090
 JCG  N29  H24  single    0.860  0.020  1.020
 JCG  O30  H25  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
 JCG  O11  C10  N05  120.29  3.000
 JCG  O11  C10  C09  124.57  3.000
 JCG  N05  C10  C09  115.14  3.000
 JCG  C26  C12  C08  120.93  3.000
 JCG  C26  C12  C13  116.05  3.000
 JCG  C08  C12  C13  123.01  3.000
 JCG  F14  C13  C15  117.57  3.000
 JCG  C15  C13  C12  123.30  3.000
 JCG  F14  C13  C12  119.12  3.000
 JCG  H1   C15  C16  120.53  3.000
 JCG  H1   C15  C13  120.25  3.000
 JCG  C16  C15  C13  119.22  3.000
 JCG  O17  C16  C25  124.77  3.000
 JCG  O17  C16  C15  115.82  3.000
 JCG  C25  C16  C15  119.41  3.000
 JCG  H4   C01  H3   107.69  3.000
 JCG  H4   C01  H2   107.74  3.000
 JCG  H3   C01  H2   107.39  3.000
 JCG  H4   C01  C02  108.73  3.000
 JCG  H3   C01  C02  113.39  3.000
 JCG  H2   C01  C02  111.68  3.000
 JCG  S31  C02  C27  108.95  3.000
 JCG  S31  C02  C03  111.15  3.000
 JCG  C27  C02  C03  107.82  3.000
 JCG  S31  C02  C01  106.28  3.000
 JCG  C03  C02  C01  111.55  3.000
 JCG  C27  C02  C01  111.10  3.000
 JCG  H6   C03  H5   105.57  3.000
 JCG  H6   C03  C04  109.22  3.000
 JCG  H5   C03  C04  107.98  3.000
 JCG  H6   C03  C02  110.50  3.000
 JCG  H5   C03  C02  105.22  3.000
 JCG  C04  C03  C02  117.59  3.000
 JCG  H9   C06  N05  115.87  3.000
 JCG  H9   C06  C07  121.81  3.000
 JCG  N05  C06  C07  122.31  3.000
 JCG  H10  C07  C08  121.60  3.000
 JCG  H10  C07  C06  119.62  3.000
 JCG  C08  C07  C06  118.76  3.000
 JCG  C09  C08  C07  118.81  3.000
 JCG  C09  C08  C12  122.09  3.000
 JCG  C07  C08  C12  119.09  3.000
 JCG  H11  C09  C08  121.47  3.000
 JCG  H11  C09  C10  115.91  3.000
 JCG  C08  C09  C10  122.59  3.000
 JCG  H13  C18  H12  107.96  3.000
 JCG  H13  C18  O17  110.10  3.000
 JCG  H12  C18  O17  110.29  3.000
 JCG  H13  C18  C19  110.73  3.000
 JCG  H12  C18  C19  110.65  3.000
 JCG  O17  C18  C19  107.14  3.000
 JCG  C24  C19  C20  119.13  3.000
 JCG  C20  C19  C18  120.57  3.000
 JCG  C24  C19  C18  120.28  3.000
 JCG  H14  C20  C21  119.72  3.000
 JCG  H14  C20  C19  119.74  3.000
 JCG  C21  C20  C19  120.54  3.000
 JCG  H15  C21  C22  120.16  3.000
 JCG  H15  C21  C20  119.86  3.000
 JCG  C22  C21  C20  119.98  3.000
 JCG  H16  C22  C23  120.06  3.000
 JCG  H16  C22  C21  120.11  3.000
 JCG  C23  C22  C21  119.83  3.000
 JCG  H17  C23  C24  119.87  3.000
 JCG  H17  C23  C22  120.10  3.000
 JCG  C24  C23  C22  120.03  3.000
 JCG  H18  C24  C23  119.72  3.000
 JCG  H18  C24  C19  119.79  3.000
 JCG  C23  C24  C19  120.49  3.000
 JCG  H19  C25  C26  118.75  3.000
 JCG  H19  C25  C16  121.81  3.000
 JCG  C26  C25  C16  119.43  3.000
 JCG  H20  C26  C25  118.44  3.000
 JCG  H20  C26  C12  118.98  3.000
 JCG  C25  C26  C12  122.57  3.000
 JCG  O28  C27  N29  123.17  3.000
 JCG  O28  C27  C02  121.67  3.000
 JCG  N29  C27  C02  115.15  3.000
 JCG  C06  N05  C04  119.30  3.000
 JCG  C06  N05  C10  122.34  3.000
 JCG  C04  N05  C10  118.34  3.000
 JCG  H24  N29  O30  115.49  3.000
 JCG  H24  N29  C27  124.73  3.000
 JCG  O30  N29  C27  119.78  3.000
 JCG  C18  O17  C16  118.83  3.000
 JCG  H25  O30  N29  106.75  3.000
 JCG  O34  S31  O33  117.04  3.000
 JCG  O34  S31  C32  108.58  3.000
 JCG  O33  S31  C32  108.70  3.000
 JCG  O34  S31  C02  108.16  3.000
 JCG  C32  S31  C02  105.62  3.000
 JCG  O33  S31  C02  108.16  3.000
 JCG  H8   C04  H7   107.49  3.000
 JCG  H8   C04  N05  107.84  3.000
 JCG  H7   C04  N05  107.29  3.000
 JCG  H8   C04  C03  112.30  3.000
 JCG  H7   C04  C03  112.02  3.000
 JCG  N05  C04  C03  109.68  3.000
 JCG  H23  C32  H22  109.58  3.000
 JCG  H23  C32  H21  110.56  3.000
 JCG  H22  C32  H21  109.68  3.000
 JCG  H23  C32  S31  110.25  3.000
 JCG  H22  C32  S31  106.19  3.000
 JCG  H21  C32  S31  110.49  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
 JCG  CONST_01  C16  C25  C26  C12     0.00   0.0  0
 JCG  CONST_02  C16  C15  C13  C12     0.00   0.0  0
 JCG  CONST_03  C25  C26  C12  C13     0.00   0.0  0
 JCG  CONST_04  C25  C16  C15  C13     0.00   0.0  0
 JCG  CONST_05  C26  C12  C13  C15     0.00   0.0  0
 JCG  CONST_06  C26  C25  C16  C15     0.00   0.0  0
 JCG  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 JCG  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 JCG  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 JCG  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 JCG  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 JCG  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 JCG  CONST_13  C08  C12  C13  C15   180.00   0.0  0
 JCG  CONST_14  C25  C26  C12  C08   180.00   0.0  0
 JCG  CONST_15  C09  C10  N05  C06     0.00   0.0  0
 JCG  CONST_16  O17  C16  C15  C13   180.00   0.0  0
 JCG  CONST_17  F14  C13  C15  C16   180.00   0.0  0
 JCG  CONST_18  F14  C13  C12  C08     0.00   0.0  0
 JCG  CONST_19  C23  C24  C19  C18   180.00   0.0  0
 JCG  CONST_20  C21  C20  C19  C18   180.00   0.0  0
 JCG  CONST_21  F14  C13  C12  C26   180.00   0.0  0
 JCG  CONST_22  O17  C16  C25  C26   180.00   0.0  0
 JCG  CONST_23  C09  C10  N05  C04   180.00   0.0  0
 JCG  CONST_24  O11  C10  N05  C06   180.00   0.0  0
 JCG  CONST_25  H19  C25  C26  C12   180.00   0.0  0
 JCG  CONST_26  H1   C15  C13  C12   180.00   0.0  0
 JCG  CONST_27  H20  C26  C12  C13   180.00   0.0  0
 JCG  CONST_28  H17  C23  C24  C19   180.00   0.0  0
 JCG  CONST_29  H15  C21  C20  C19   180.00   0.0  0
 JCG  CONST_30  H18  C24  C19  C20   180.00   0.0  0
 JCG  CONST_31  H16  C22  C21  C20   180.00   0.0  0
 JCG  CONST_32  H14  C20  C21  C22   180.00   0.0  0
 JCG  CONST_33  O11  C10  N05  C04     0.00   0.0  0
 JCG  CONST_34  O30  N29  C27  C02   180.00   0.0  0
 JCG  CONST_35  O30  N29  C27  O28     0.00   0.0  0
 JCG  CONST_36  H24  N29  C27  C02     0.00   0.0  0
 JCG  Var_01    C07  C08  C12  C13   134.16  30.0  2
 JCG  Var_02    C03  C04  N05  C10   -84.58  30.0  2
 JCG  Var_03    C19  C18  O17  C16  -178.32  30.0  1
 JCG  Var_04    C25  C16  O17  C18    -1.57  30.0  2
 JCG  Var_05    O17  C18  C19  C20   -95.39  30.0  2
 JCG  Var_06    N05  C04  C03  C02   163.21  30.0  1
 JCG  Var_07    H21  C32  S31  C02    59.68  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
 JCG  chir_01  C02  C01  C03  S31  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
 JCG  plan-1  C18  0.020
 JCG  plan-1  C19  0.020
 JCG  plan-1  C20  0.020
 JCG  plan-1  C21  0.020
 JCG  plan-1  C22  0.020
 JCG  plan-1  C23  0.020
 JCG  plan-1  C24  0.020
 JCG  plan-1  H14  0.020
 JCG  plan-1  H15  0.020
 JCG  plan-1  H16  0.020
 JCG  plan-1  H17  0.020
 JCG  plan-1  H18  0.020
 JCG  plan-2  C12  0.020
 JCG  plan-2  C13  0.020
 JCG  plan-2  C15  0.020
 JCG  plan-2  C16  0.020
 JCG  plan-2  C08  0.020
 JCG  plan-2  C25  0.020
 JCG  plan-2  C26  0.020
 JCG  plan-2  F14  0.020
 JCG  plan-2  O17  0.020
 JCG  plan-2  H1   0.020
 JCG  plan-2  H19  0.020
 JCG  plan-2  H20  0.020
 JCG  plan-3  C10  0.020
 JCG  plan-3  C12  0.020
 JCG  plan-3  C06  0.020
 JCG  plan-3  C07  0.020
 JCG  plan-3  C08  0.020
 JCG  plan-3  C09  0.020
 JCG  plan-3  N05  0.020
 JCG  plan-3  O11  0.020
 JCG  plan-3  H9   0.020
 JCG  plan-3  H10  0.020
 JCG  plan-3  H11  0.020
 JCG  plan-3  C04  0.020
 JCG  plan-4  C02  0.020
 JCG  plan-4  C27  0.020
 JCG  plan-4  N29  0.020
 JCG  plan-4  O28  0.020
 JCG  plan-4  O30  0.020
 JCG  plan-4  H24  0.020

