# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:12:51 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)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
 407  407  N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide  ligand  31  18  .  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_407
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
 407  C1   C  C     0   0.568  -3.2982   0.7697   0.5062
 407  C2   C  CH1   0  -0.259  -1.7855   0.6547   0.3446
 407  N3   N  NH1   0  -0.371  -3.9086   1.3622  -0.5278
 407  O4   O  O     0  -0.470  -3.8684   0.3438   1.4928
 407  O5   O  OH1   0  -0.539  -5.2294   1.6766  -0.4572
 407  C6   C  CH3   0  -0.652  -1.0876   1.5154   1.3899
 407  N7   N  NC1   0  -0.720  -1.4602  -0.7622   0.4668
 407  S8   S  S     0   1.374  -0.3448  -1.4616  -0.5134
 407  O9   O  OS    0  -0.652  -0.2684  -2.8487  -0.0902
 407  O10  O  OS    0  -0.648  -0.7104  -1.1264  -1.8790
 407  C18  C  CR6   0  -0.203   1.2094  -0.6869  -0.1707
 407  C19  C  CR16  0  -0.261   1.6362   0.3705  -0.9637
 407  C20  C  CR6   0  -0.083   2.8207   1.0379  -0.6770
 407  C21  C  CR6   0   0.542   3.5383   0.5904   0.4246
 407  C22  C  CR16  0  -0.393   3.1351  -0.4636   1.2222
 407  C23  C  CR16  0  -0.234   1.9508  -1.1139   0.9226
 407  F24  F  F     0  -0.299   4.6836   1.2132   0.7247
 407  C25  C  CH3   0  -0.715   3.3085   2.1802  -1.5136
 407  H1   H  HCH1  0   0.288  -1.4894   0.9880  -0.6529
 407  H2   H  HNH1  0   0.423  -3.4075   1.7838  -1.2964
 407  H3   H  HOH1  0   0.481  -5.7052   0.9424  -0.8680
 407  H4   H  HCH3  0   0.245  -1.3644   1.2046   2.3969
 407  H5   H  HCH3  0   0.251  -0.0056   1.4396   1.2925
 407  H6   H  HCH3  0   0.254  -1.3612   2.5632   1.2679
 407  H7   H  HNC1  0   0.419  -1.4459  -1.1202   1.4157
 407  H8   H  HCR6  0   0.289   1.0545   0.6892  -1.8189
 407  H9   H  HCR6  0   0.295   3.7396  -0.7753   2.0634
 407  H10  H  HCR6  0   0.294   1.6253  -1.9421   1.5367
 407  H11  H  HCH3  0   0.259   3.4025   3.0940  -0.9262
 407  H12  H  HCH3  0   0.259   4.2864   1.9692  -1.9474
 407  H13  H  HCH3  0   0.256   2.6168   2.3778  -2.3299

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
 407  O10  S8   double    1.453  0.020  1.453
 407  C6   C2   single    1.523  0.020  1.523
 407  O9   S8   double    1.452  0.020  1.452
 407  C2   N7   single    1.459  0.020  1.459
 407  C2   C1   single    1.526  0.020  1.526
 407  S8   N7   single    1.641  0.020  1.641
 407  S8   C18  single    1.770  0.020  1.770
 407  N3   C1   single    1.339  0.020  1.339
 407  N3   O5   single    1.359  0.020  1.359
 407  C1   O4   double    1.217  0.020  1.217
 407  C18  C23  aromatic  1.388  0.020  1.388
 407  C18  C19  aromatic  1.389  0.020  1.389
 407  C23  C22  aromatic  1.384  0.020  1.384
 407  C19  C20  aromatic  1.389  0.020  1.389
 407  C22  C21  aromatic  1.382  0.020  1.382
 407  C20  C21  aromatic  1.389  0.020  1.389
 407  C20  C25  single    1.498  0.020  1.498
 407  C21  F24  single    1.338  0.020  1.338
 407  C2   H1   single    0.970  0.020  1.090
 407  N3   H2   single    0.860  0.020  1.020
 407  O5   H3   single    0.850  0.020  0.980
 407  C6   H4   single    0.970  0.020  1.090
 407  C6   H5   single    0.970  0.020  1.090
 407  C6   H6   single    0.970  0.020  1.090
 407  N7   H7   single    0.890  0.020  1.040
 407  C19  H8   single    0.930  0.020  1.080
 407  C22  H9   single    0.930  0.020  1.080
 407  C23  H10  single    0.930  0.020  1.080
 407  C25  H11  single    0.970  0.020  1.090
 407  C25  H12  single    0.970  0.020  1.090
 407  C25  H13  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
 407  O4   C1   N3   124.58  3.000
 407  O4   C1   C2   121.62  3.000
 407  N3   C1   C2   113.80  3.000
 407  H1   C2   N7   108.20  3.000
 407  H1   C2   C6   109.27  3.000
 407  N7   C2   C6   112.90  3.000
 407  H1   C2   C1   110.02  3.000
 407  N7   C2   C1   106.58  3.000
 407  C6   C2   C1   109.81  3.000
 407  H2   N3   O5   115.16  3.000
 407  H2   N3   C1   123.11  3.000
 407  O5   N3   C1   120.34  3.000
 407  H3   O5   N3   106.29  3.000
 407  H6   C6   H5   107.84  3.000
 407  H6   C6   H4   108.30  3.000
 407  H5   C6   H4   108.37  3.000
 407  H6   C6   C2   110.58  3.000
 407  H5   C6   C2   110.76  3.000
 407  H4   C6   C2   110.89  3.000
 407  H7   N7   S8   113.49  3.000
 407  H7   N7   C2   115.11  3.000
 407  S8   N7   C2   121.02  3.000
 407  C18  S8   O10  107.57  3.000
 407  C18  S8   O9   108.39  3.000
 407  O10  S8   O9   120.50  3.000
 407  C18  S8   N7   107.13  3.000
 407  O9   S8   N7   105.59  3.000
 407  O10  S8   N7   106.98  3.000
 407  C23  C18  C19  121.31  3.000
 407  C19  C18  S8   119.50  3.000
 407  C23  C18  S8   119.13  3.000
 407  H8   C19  C20  118.67  3.000
 407  H8   C19  C18  120.68  3.000
 407  C20  C19  C18  120.65  3.000
 407  C25  C20  C21  121.37  3.000
 407  C25  C20  C19  121.93  3.000
 407  C21  C20  C19  116.70  3.000
 407  F24  C21  C22  118.38  3.000
 407  F24  C21  C20  118.06  3.000
 407  C22  C21  C20  123.56  3.000
 407  H9   C22  C23  120.74  3.000
 407  H9   C22  C21  120.37  3.000
 407  C23  C22  C21  118.89  3.000
 407  H10  C23  C22  119.65  3.000
 407  H10  C23  C18  121.47  3.000
 407  C22  C23  C18  118.88  3.000
 407  H13  C25  H12  107.87  3.000
 407  H13  C25  H11  107.86  3.000
 407  H12  C25  H11  107.40  3.000
 407  H13  C25  C20  110.53  3.000
 407  H12  C25  C20  111.52  3.000
 407  H11  C25  C20  111.49  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
 407  CONST_01  C21  C22  C23  C18    0.00   0.0  0
 407  CONST_02  C21  C20  C19  C18    0.00   0.0  0
 407  CONST_03  C22  C23  C18  C19    0.00   0.0  0
 407  CONST_04  C22  C21  C20  C19    0.00   0.0  0
 407  CONST_05  C23  C18  C19  C20    0.00   0.0  0
 407  CONST_06  C23  C22  C21  C20    0.00   0.0  0
 407  CONST_07  C22  C23  C18  S8   180.00   0.0  0
 407  CONST_08  C20  C19  C18  S8   180.00   0.0  0
 407  CONST_09  C25  C20  C19  C18  180.00   0.0  0
 407  CONST_10  F24  C21  C20  C19  180.00   0.0  0
 407  CONST_11  C25  C20  C21  C22  180.00   0.0  0
 407  CONST_12  F24  C21  C22  C23  180.00   0.0  0
 407  CONST_13  H9   C22  C23  C18  180.00   0.0  0
 407  CONST_14  H10  C23  C18  C19  180.00   0.0  0
 407  CONST_15  H8   C19  C20  C21  180.00   0.0  0
 407  CONST_16  O5   N3   C1   C2   180.00   0.0  0
 407  CONST_17  O5   N3   C1   O4     0.00   0.0  0
 407  CONST_18  H2   N3   C1   C2     0.00   0.0  0
 407  Var_01    C23  C18  S8   N7    81.75  30.0  2
 407  Var_02    H11  C25  C20  C19  119.88  30.0  2
 407  Var_03    C18  S8   N7   C2    63.54  30.0  1

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
 407  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
 407  plan-1  S8   0.020
 407  plan-1  C18  0.020
 407  plan-1  C19  0.020
 407  plan-1  C20  0.020
 407  plan-1  C21  0.020
 407  plan-1  C22  0.020
 407  plan-1  C23  0.020
 407  plan-1  F24  0.020
 407  plan-1  C25  0.020
 407  plan-1  H8   0.020
 407  plan-1  H9   0.020
 407  plan-1  H10  0.020
 407  plan-2  C1   0.020
 407  plan-2  C2   0.020
 407  plan-2  N3   0.020
 407  plan-2  O4   0.020
 407  plan-2  O5   0.020
 407  plan-2  H2   0.020

