# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:52:20 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2
#
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
 8GJ  8GJ  (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide  ligand  49  28  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8GJ
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
 8GJ  C10  C  CR6   0   0.239  -2.5283  -0.2285   0.0354
 8GJ  C15  C  CH2   0  -0.446   2.4051   0.1748   0.0624
 8GJ  C17  C  CH3   0  -0.714   4.1978  -0.8177   1.5525
 8GJ  C26  C  CR6   0   0.584  -0.4200  -0.7286   1.1948
 8GJ  C28  C  CR16  0  -0.521  -1.8246  -0.4342   1.1876
 8GJ  C01  C  CH3   0  -0.441  -8.5702   1.9949  -0.7825
 8GJ  C03  C  CR6   0   0.402  -6.7122   0.7475  -0.0018
 8GJ  C04  C  CR16  0  -0.381  -5.8152   1.4336  -0.8198
 8GJ  C05  C  CR16  0  -0.265  -4.4723   1.0942  -0.7925
 8GJ  C06  C  CR6   0  -0.158  -3.9655   0.0965   0.0377
 8GJ  C07  C  CR6   0   0.541  -4.8975  -0.5647   0.8348
 8GJ  C09  C  CR16  0  -0.496  -6.2400  -0.2682   0.8315
 8GJ  C11  C  CR16  0  -0.451  -1.8406  -0.3050  -1.2067
 8GJ  C12  C  CR16  0   0.068  -0.5183  -0.5953  -1.2053
 8GJ  C16  C  CT    0  -0.415   3.9124   0.0124   0.3016
 8GJ  C18  C  C     0   0.595   4.5351   1.4178   0.2943
 8GJ  F08  F  F     0  -0.302  -4.4870  -1.5611   1.6315
 8GJ  N13  N  NR6   0  -0.510   0.1735  -0.8150  -0.0607
 8GJ  N20  N  NH1   0  -0.366   5.2683   1.7313   1.3667
 8GJ  O02  O  O2    0  -0.464  -8.0285   0.9857   0.0510
 8GJ  O19  O  O     0  -0.459   4.3609   2.1729  -0.6445
 8GJ  O21  O  OH1   0  -0.533   5.7395   2.9985   1.5031
 8GJ  O27  O  O     0  -0.518   0.2522  -0.8974   2.2104
 8GJ  S22  S  S     0   1.214   4.7507  -0.8774  -1.0774
 8GJ  H1   H  HCH2  0   0.283   2.2294   0.8411  -0.7832
 8GJ  H2   H  HCH2  0   0.298   2.0221   0.6934   0.9445
 8GJ  H3   H  HCH3  0   0.288   3.7803  -1.8170   1.4669
 8GJ  H4   H  HCH3  0   0.274   5.2628  -0.9322   1.7525
 8GJ  H5   H  HCH3  0   0.283   3.7254  -0.3494   2.4163
 8GJ  H6   H  HCR6  0   0.265  -2.2922  -0.3494   2.1585
 8GJ  H7   H  HCH3  0   0.264  -9.6386   2.0139  -0.5851
 8GJ  H8   H  HCH3  0   0.234  -8.1508   2.9776  -0.5549
 8GJ  H9   H  HCH3  0   0.234  -8.4102   1.7764  -1.8407
 8GJ  H10  H  HCR6  0   0.288  -6.1397   2.2305  -1.4736
 8GJ  H11  H  HCR6  0   0.276  -3.7904   1.6428  -1.4293
 8GJ  H12  H  HCR6  0   0.290  -6.9216  -0.8216   1.4650
 8GJ  H13  H  HCR6  0   0.277  -2.3508  -0.1617  -2.1473
 8GJ  H14  H  HCR6  0   0.309   0.0463  -0.6804  -2.1233
 8GJ  H15  H  HCH2  0   0.271   1.7896  -1.5689  -1.0974
 8GJ  H16  H  HCH2  0   0.283   1.8252  -1.8548   0.6294
 8GJ  H17  H  HCH3  0   0.306   4.3888   0.8297  -2.7045
 8GJ  H18  H  HCH3  0   0.318   4.6583  -0.7963  -3.3925
 8GJ  H19  H  HCH3  0   0.285   3.0760  -0.3805  -2.7029
 8GJ  H20  H  HNH1  0   0.437   5.3318   1.1653   2.1994
 8GJ  H21  H  HOH1  0   0.483   6.6439   2.9896   1.1619
 8GJ  C14  C  CH2   0  -0.333   1.5994  -1.1102  -0.1291
 8GJ  C23  C  CH3   0  -0.784   4.1482  -0.2240  -2.6185
 8GJ  O24  O  OS    0  -0.667   6.1773  -0.5752  -0.9626
 8GJ  O25  O  OS    0  -0.663   4.3393  -2.2807  -1.0082

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
 8GJ  O21  N20  single    1.359  0.020  1.359
 8GJ  N20  C18  single    1.336  0.020  1.336
 8GJ  O19  C18  double    1.217  0.020  1.217
 8GJ  C18  C16  single    1.537  0.020  1.537
 8GJ  C17  C16  single    1.528  0.020  1.528
 8GJ  C14  N13  single    1.458  0.020  1.458
 8GJ  C14  C15  single    1.529  0.020  1.529
 8GJ  C16  C15  single    1.535  0.020  1.535
 8GJ  C16  S22  single    1.843  0.020  1.843
 8GJ  O25  S22  double    1.464  0.020  1.464
 8GJ  N13  C12  single    1.355  0.020  1.355
 8GJ  N13  C26  single    1.391  0.020  1.391
 8GJ  C12  C11  double    1.354  0.020  1.354
 8GJ  O27  C26  double    1.230  0.020  1.230
 8GJ  S22  C23  single    1.779  0.020  1.779
 8GJ  S22  O24  double    1.463  0.020  1.463
 8GJ  C26  C28  single    1.435  0.020  1.435
 8GJ  C11  C10  single    1.422  0.020  1.422
 8GJ  C28  C10  double    1.366  0.020  1.366
 8GJ  C10  C06  single    1.474  0.020  1.474
 8GJ  C05  C06  aromatic  1.393  0.020  1.393
 8GJ  C05  C04  aromatic  1.385  0.020  1.385
 8GJ  C06  C07  aromatic  1.393  0.020  1.393
 8GJ  C04  C03  aromatic  1.394  0.020  1.394
 8GJ  C07  F08  single    1.340  0.020  1.340
 8GJ  C07  C09  aromatic  1.375  0.020  1.375
 8GJ  C03  C09  aromatic  1.396  0.020  1.396
 8GJ  C03  O02  single    1.339  0.020  1.339
 8GJ  C01  O02  single    1.417  0.020  1.417
 8GJ  C15  H1   single    0.970  0.020  1.090
 8GJ  C15  H2   single    0.970  0.020  1.090
 8GJ  C17  H3   single    0.970  0.020  1.090
 8GJ  C17  H4   single    0.970  0.020  1.090
 8GJ  C17  H5   single    0.970  0.020  1.090
 8GJ  C28  H6   single    0.930  0.020  1.080
 8GJ  C01  H7   single    0.970  0.020  1.090
 8GJ  C01  H8   single    0.970  0.020  1.090
 8GJ  C01  H9   single    0.970  0.020  1.090
 8GJ  C04  H10  single    0.930  0.020  1.080
 8GJ  C05  H11  single    0.930  0.020  1.080
 8GJ  C09  H12  single    0.930  0.020  1.080
 8GJ  C11  H13  single    0.930  0.020  1.080
 8GJ  C12  H14  single    0.930  0.020  1.080
 8GJ  C14  H15  single    0.970  0.020  1.090
 8GJ  C14  H16  single    0.970  0.020  1.090
 8GJ  C23  H17  single    0.970  0.020  1.090
 8GJ  C23  H18  single    0.970  0.020  1.090
 8GJ  C23  H19  single    0.970  0.020  1.090
 8GJ  N20  H20  single    0.860  0.020  1.020
 8GJ  O21  H21  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
 8GJ  C11  C10  C06  119.01  3.000
 8GJ  C06  C10  C28  122.30  3.000
 8GJ  C11  C10  C28  118.67  3.000
 8GJ  H2   C15  H1   106.23  3.000
 8GJ  H2   C15  C16  105.59  3.000
 8GJ  H1   C15  C16  110.10  3.000
 8GJ  H2   C15  C14  108.38  3.000
 8GJ  H1   C15  C14  109.36  3.000
 8GJ  C16  C15  C14  116.62  3.000
 8GJ  H5   C17  H4   108.86  3.000
 8GJ  H5   C17  H3   106.92  3.000
 8GJ  H4   C17  H3   107.06  3.000
 8GJ  H5   C17  C16  109.53  3.000
 8GJ  H4   C17  C16  112.94  3.000
 8GJ  H3   C17  C16  111.31  3.000
 8GJ  O27  C26  N13  120.24  3.000
 8GJ  O27  C26  C28  124.57  3.000
 8GJ  N13  C26  C28  115.20  3.000
 8GJ  H6   C28  C26  115.78  3.000
 8GJ  H6   C28  C10  121.54  3.000
 8GJ  C26  C28  C10  122.64  3.000
 8GJ  H9   C01  H8   109.00  3.000
 8GJ  H9   C01  H7   108.87  3.000
 8GJ  H8   C01  H7   108.90  3.000
 8GJ  H9   C01  O02  111.81  3.000
 8GJ  H8   C01  O02  111.81  3.000
 8GJ  H7   C01  O02  106.35  3.000
 8GJ  O02  C03  C09  116.01  3.000
 8GJ  O02  C03  C04  124.62  3.000
 8GJ  C09  C03  C04  119.38  3.000
 8GJ  H10  C04  C05  118.92  3.000
 8GJ  H10  C04  C03  121.64  3.000
 8GJ  C05  C04  C03  119.43  3.000
 8GJ  H11  C05  C06  118.97  3.000
 8GJ  H11  C05  C04  118.35  3.000
 8GJ  C06  C05  C04  122.66  3.000
 8GJ  C07  C06  C05  115.94  3.000
 8GJ  C07  C06  C10  123.28  3.000
 8GJ  C05  C06  C10  120.78  3.000
 8GJ  F08  C07  C09  117.44  3.000
 8GJ  C09  C07  C06  123.33  3.000
 8GJ  F08  C07  C06  119.21  3.000
 8GJ  H12  C09  C07  120.21  3.000
 8GJ  H12  C09  C03  120.54  3.000
 8GJ  C07  C09  C03  119.25  3.000
 8GJ  H13  C11  C12  119.41  3.000
 8GJ  H13  C11  C10  121.69  3.000
 8GJ  C12  C11  C10  118.88  3.000
 8GJ  H14  C12  N13  115.97  3.000
 8GJ  H14  C12  C11  121.74  3.000
 8GJ  N13  C12  C11  122.29  3.000
 8GJ  S22  C16  C18  104.69  3.000
 8GJ  S22  C16  C17  105.39  3.000
 8GJ  C18  C16  C17  115.14  3.000
 8GJ  S22  C16  C15  112.41  3.000
 8GJ  C17  C16  C15  111.62  3.000
 8GJ  C18  C16  C15  107.48  3.000
 8GJ  O19  C18  N20  123.49  3.000
 8GJ  O19  C18  C16  120.85  3.000
 8GJ  N20  C18  C16  115.66  3.000
 8GJ  C14  N13  C12  119.50  3.000
 8GJ  C12  N13  C26  122.29  3.000
 8GJ  C14  N13  C26  118.17  3.000
 8GJ  H20  N20  O21  114.74  3.000
 8GJ  H20  N20  C18  124.42  3.000
 8GJ  O21  N20  C18  119.32  3.000
 8GJ  C03  O02  C01  118.65  3.000
 8GJ  H21  O21  N20  106.28  3.000
 8GJ  O25  S22  O24  117.93  3.000
 8GJ  O24  S22  C23  108.81  3.000
 8GJ  O25  S22  C23  107.33  3.000
 8GJ  O24  S22  C16  106.57  3.000
 8GJ  C23  S22  C16  108.47  3.000
 8GJ  O25  S22  C16  107.44  3.000
 8GJ  H16  C14  H15  107.22  3.000
 8GJ  H16  C14  N13  108.01  3.000
 8GJ  H15  C14  N13  107.34  3.000
 8GJ  H16  C14  C15  112.28  3.000
 8GJ  H15  C14  C15  111.94  3.000
 8GJ  N13  C14  C15  109.84  3.000
 8GJ  H19  C23  H18  109.34  3.000
 8GJ  H19  C23  H17  110.66  3.000
 8GJ  H18  C23  H17  110.51  3.000
 8GJ  H19  C23  S22  110.39  3.000
 8GJ  H18  C23  S22  105.30  3.000
 8GJ  H17  C23  S22  110.51  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
 8GJ  CONST_01  C06  C05  C04  C03    0.00   0.0  0
 8GJ  CONST_02  C06  C07  C09  C03    0.00   0.0  0
 8GJ  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 8GJ  CONST_04  C07  C09  C03  C04    0.00   0.0  0
 8GJ  CONST_05  C09  C07  C06  C05    0.00   0.0  0
 8GJ  CONST_06  C09  C03  C04  C05    0.00   0.0  0
 8GJ  CONST_07  C04  C05  C06  C10  180.00   0.0  0
 8GJ  CONST_08  C09  C07  C06  C10  180.00   0.0  0
 8GJ  CONST_09  C12  N13  C26  C28    0.00   0.0  0
 8GJ  CONST_10  F08  C07  C06  C10    0.00   0.0  0
 8GJ  CONST_11  F08  C07  C09  C03  180.00   0.0  0
 8GJ  CONST_12  F08  C07  C06  C05  180.00   0.0  0
 8GJ  CONST_13  O02  C03  C04  C05  180.00   0.0  0
 8GJ  CONST_14  O02  C03  C09  C07  180.00   0.0  0
 8GJ  CONST_15  C14  N13  C26  C28  180.00   0.0  0
 8GJ  CONST_16  O27  C26  N13  C12  180.00   0.0  0
 8GJ  CONST_17  H11  C05  C06  C10    0.00   0.0  0
 8GJ  CONST_18  H12  C09  C03  C04  180.00   0.0  0
 8GJ  CONST_19  H10  C04  C05  C06  180.00   0.0  0
 8GJ  CONST_20  O27  C26  N13  C14    0.00   0.0  0
 8GJ  CONST_21  O21  N20  C18  C16  180.00   0.0  0
 8GJ  CONST_22  O21  N20  C18  O19    0.00   0.0  0
 8GJ  CONST_23  H20  N20  C18  C16    0.00   0.0  0
 8GJ  Var_01    C05  C06  C10  C28  136.24  30.0  2
 8GJ  Var_02    C12  N13  C14  C15   95.00  30.0  3
 8GJ  Var_03    C04  C03  O02  C01    0.52  30.0  2
 8GJ  Var_04    N13  C14  C15  C16  168.05  30.0  1
 8GJ  Var_05    H7   C01  O02  C03  179.63  30.0  3
 8GJ  Var_06    H17  C23  S22  C16   61.78  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
 8GJ  chir_01  C16  C17  C15  S22  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
 8GJ  plan-1  C10  0.020
 8GJ  plan-1  C03  0.020
 8GJ  plan-1  C04  0.020
 8GJ  plan-1  C05  0.020
 8GJ  plan-1  C06  0.020
 8GJ  plan-1  C07  0.020
 8GJ  plan-1  C09  0.020
 8GJ  plan-1  F08  0.020
 8GJ  plan-1  O02  0.020
 8GJ  plan-1  H10  0.020
 8GJ  plan-1  H11  0.020
 8GJ  plan-1  H12  0.020
 8GJ  plan-2  C10  0.020
 8GJ  plan-2  C26  0.020
 8GJ  plan-2  C28  0.020
 8GJ  plan-2  C06  0.020
 8GJ  plan-2  C11  0.020
 8GJ  plan-2  C12  0.020
 8GJ  plan-2  N13  0.020
 8GJ  plan-2  O27  0.020
 8GJ  plan-2  H6   0.020
 8GJ  plan-2  H13  0.020
 8GJ  plan-2  H14  0.020
 8GJ  plan-2  C14  0.020
 8GJ  plan-3  C16  0.020
 8GJ  plan-3  C18  0.020
 8GJ  plan-3  N20  0.020
 8GJ  plan-3  O19  0.020
 8GJ  plan-3  O21  0.020
 8GJ  plan-3  H20  0.020

