# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:36 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1
#
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
 HS5  HS5  N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide  ligand  30  19  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS5
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
 HS5  O5    O  OS    0  -0.637  -0.1233   0.2753  -2.5270
 HS5  S1    S  S     0   1.388  -0.2327   0.5602  -1.1076
 HS5  O4    O  OS    0  -0.645  -0.8375   1.8015  -0.6473
 HS5  N2    N  N     0  -0.571  -1.1018  -0.6433  -0.4035
 HS5  C10   C  CH2   0  -0.425  -1.9122  -0.3077   0.7371
 HS5  C9    C  C     0   0.481  -3.1571   0.4360   0.3469
 HS5  O3    O  O     0  -0.323  -3.6644   0.4950  -0.7283
 HS5  N1    N  N     0  -0.002  -3.8346   1.0260   1.5329
 HS5  O2    O  O     0  -0.206  -4.2686   2.1096   1.3103
 HS5  C8    C  CH2   0  -0.350  -0.9523  -2.0327  -0.8224
 HS5  C6    C  CH2   0  -0.138   0.0487  -2.8312  -0.0122
 HS5  O1    O  OH1   0  -0.663  -0.3688  -2.8678   1.3311
 HS5  C3    C  CR6   0  -0.196   1.3989   0.4791  -0.4274
 HS5  C5    C  CR16  0  -0.222   2.4040  -0.1805  -1.1233
 HS5  C7    C  CR16  0  -0.401   3.6711  -0.2712  -0.5714
 HS5  C4    C  CR6   0   0.552   3.8986   0.3054   0.6642
 HS5  F1    F  F     0  -0.301   5.1205   0.2237   1.1964
 HS5  C2    C  CR16  0  -0.399   2.9106   0.9716   1.3669
 HS5  C1    C  CR16  0  -0.216   1.6464   1.0611   0.8105
 HS5  H10   H  HCH2  0   0.342  -2.2329  -1.2301   1.2269
 HS5  H10A  H  HCH2  0   0.305  -1.3717   0.2405   1.5143
 HS5  H8    H  HCH2  0   0.275  -1.9386  -2.4976  -0.7670
 HS5  H8A   H  HCH2  0   0.281  -0.6654  -2.0641  -1.8729
 HS5  H6    H  HCH2  0   0.212   0.1015  -3.8347  -0.4541
 HS5  H6A   H  HCH2  0   0.206   1.0459  -2.3888  -0.1114
 HS5  HO1   H  HOH1  0   0.461   0.3438  -3.2328   1.8629
 HS5  H5    H  HCR6  0   0.299   2.2146  -0.6230  -2.0913
 HS5  H7    H  HCR6  0   0.298   4.4680  -0.7780  -1.0981
 HS5  H2    H  HCR6  0   0.299   3.1254   1.4205   2.3271
 HS5  H1    H  HCR6  0   0.294   0.8742   1.5969   1.3450

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
 HS5  O5   S1    double    1.452  0.020  1.452
 HS5  S1   O4    double    1.456  0.020  1.456
 HS5  S1   N2    single    1.643  0.020  1.643
 HS5  S1   C3    single    1.770  0.020  1.770
 HS5  N2   C10   single    1.439  0.020  1.439
 HS5  N2   C8    single    1.459  0.020  1.459
 HS5  C10  C9    single    1.502  0.020  1.502
 HS5  C9   O3    double    1.190  0.020  1.190
 HS5  C9   N1    single    1.488  0.020  1.488
 HS5  N1   O2    double    1.188  0.020  1.188
 HS5  C8   C6    single    1.515  0.020  1.515
 HS5  C6   O1    single    1.407  0.020  1.407
 HS5  C3   C5    aromatic  1.389  0.020  1.389
 HS5  C3   C1    aromatic  1.390  0.020  1.390
 HS5  C5   C7    aromatic  1.385  0.020  1.385
 HS5  C7   C4    aromatic  1.382  0.020  1.382
 HS5  C4   F1    single    1.335  0.020  1.335
 HS5  C4   C2    aromatic  1.383  0.020  1.383
 HS5  C2   C1    aromatic  1.384  0.020  1.384
 HS5  C10  H10   single    0.970  0.020  1.090
 HS5  C10  H10A  single    0.970  0.020  1.090
 HS5  C8   H8    single    0.970  0.020  1.090
 HS5  C8   H8A   single    0.970  0.020  1.090
 HS5  C6   H6    single    0.970  0.020  1.090
 HS5  C6   H6A   single    0.970  0.020  1.090
 HS5  O1   HO1   single    0.850  0.020  0.980
 HS5  C5   H5    single    0.930  0.020  1.080
 HS5  C7   H7    single    0.930  0.020  1.080
 HS5  C2   H2    single    0.930  0.020  1.080
 HS5  C1   H1    single    0.930  0.020  1.080

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
 HS5  C3    S1   N2   106.82  3.000
 HS5  C3    S1   O4   107.50  3.000
 HS5  N2    S1   O4   105.62  3.000
 HS5  C3    S1   O5   107.30  3.000
 HS5  N2    S1   O5   108.37  3.000
 HS5  O4    S1   O5   120.52  3.000
 HS5  C8    N2   C10  120.49  3.000
 HS5  C8    N2   S1   121.36  3.000
 HS5  C10   N2   S1   117.83  3.000
 HS5  H10A  C10  H10  104.45  3.000
 HS5  H10A  C10  C9   110.24  3.000
 HS5  H10   C10  C9   106.93  3.000
 HS5  H10A  C10  N2   113.69  3.000
 HS5  H10   C10  N2   108.89  3.000
 HS5  C9    C10  N2   112.12  3.000
 HS5  N1    C9   O3   120.42  3.000
 HS5  N1    C9   C10  111.52  3.000
 HS5  O3    C9   C10  127.77  3.000
 HS5  O2    N1   C9   112.24  3.000
 HS5  H8A   C8   H8   105.93  3.000
 HS5  H8A   C8   C6   109.05  3.000
 HS5  H8    C8   C6   110.20  3.000
 HS5  H8A   C8   N2   109.35  3.000
 HS5  H8    C8   N2   107.36  3.000
 HS5  C6    C8   N2   114.59  3.000
 HS5  H6A   C6   H6   106.79  3.000
 HS5  H6A   C6   O1   111.53  3.000
 HS5  H6    C6   O1   112.01  3.000
 HS5  H6A   C6   C8   109.89  3.000
 HS5  H6    C6   C8   107.35  3.000
 HS5  O1    C6   C8   109.15  3.000
 HS5  HO1   O1   C6   108.55  3.000
 HS5  C1    C3   C5   121.07  3.000
 HS5  C1    C3   S1   119.16  3.000
 HS5  C5    C3   S1   119.76  3.000
 HS5  H5    C5   C7   119.36  3.000
 HS5  H5    C5   C3   121.08  3.000
 HS5  C7    C5   C3   119.57  3.000
 HS5  H7    C7   C4   120.64  3.000
 HS5  H7    C7   C5   120.72  3.000
 HS5  C4    C7   C5   118.64  3.000
 HS5  C2    C4   F1   118.73  3.000
 HS5  C2    C4   C7   122.51  3.000
 HS5  F1    C4   C7   118.77  3.000
 HS5  H2    C2   C1   120.76  3.000
 HS5  H2    C2   C4   120.60  3.000
 HS5  C1    C2   C4   118.64  3.000
 HS5  H1    C1   C2   119.06  3.000
 HS5  H1    C1   C3   121.37  3.000
 HS5  C2    C1   C3   119.57  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
 HS5  CONST_01  C4  C7   C5   C3     0.00   0.0  0
 HS5  CONST_02  C4  C2   C1   C3     0.00   0.0  0
 HS5  CONST_03  C2  C1   C3   C5     0.00   0.0  0
 HS5  CONST_04  C2  C4   C7   C5     0.00   0.0  0
 HS5  CONST_05  C1  C3   C5   C7     0.00   0.0  0
 HS5  CONST_06  C1  C2   C4   C7     0.00   0.0  0
 HS5  CONST_07  C7  C5   C3   S1   180.00   0.0  0
 HS5  CONST_08  C2  C1   C3   S1   180.00   0.0  0
 HS5  CONST_09  F1  C4   C7   C5   180.00   0.0  0
 HS5  CONST_10  C1  C2   C4   F1   180.00   0.0  0
 HS5  CONST_11  H7  C7   C5   C3   180.00   0.0  0
 HS5  CONST_12  H2  C2   C1   C3   180.00   0.0  0
 HS5  CONST_13  H1  C1   C3   C5   180.00   0.0  0
 HS5  CONST_14  H5  C5   C7   C4   180.00   0.0  0
 HS5  Var_01    C5  C3   S1   O5   -18.71  30.0  2
 HS5  Var_02    C3  S1   N2   C10   96.12  30.0  3
 HS5  Var_03    C9  C10  N2   S1    75.05  30.0  3
 HS5  Var_04    C6  C8   N2   S1    93.63  30.0  3
 HS5  Var_05    O3  C9   C10  N2    18.36  30.0  3
 HS5  Var_06    O1  C6   C8   N2    61.02  30.0  3

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
 HS5  plan-1  S1   0.020
 HS5  plan-1  C3   0.020
 HS5  plan-1  C5   0.020
 HS5  plan-1  C7   0.020
 HS5  plan-1  C4   0.020
 HS5  plan-1  F1   0.020
 HS5  plan-1  C2   0.020
 HS5  plan-1  C1   0.020
 HS5  plan-1  H5   0.020
 HS5  plan-1  H7   0.020
 HS5  plan-1  H2   0.020
 HS5  plan-1  H1   0.020
 HS5  plan-2  C10  0.020
 HS5  plan-2  C9   0.020
 HS5  plan-2  O3   0.020
 HS5  plan-2  N1   0.020
 HS5  plan-2  O2   0.020

