# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:45:20 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N~2~-[(4-fluorophenyl)sulfonyl]-N-oxoglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)[S](=O)(=O)NCC(=O)N=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
 HS6  HS6  N~2~-[(4-fluorophenyl)sulfonyl]-N-oxoglycinamide  ligand  23  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS6
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
 HS6  O4   O  OS    0  -0.643   0.2901  -2.8261   0.5139
 HS6  S1   S  S     0   1.380   0.0408  -1.6616  -0.3137
 HS6  O3   O  OS    0  -0.645  -0.2332  -1.8055  -1.7318
 HS6  N1   N  NC1   0  -0.730  -1.2759  -0.9148   0.3505
 HS6  C6   C  CH2   0  -0.385  -1.7459   0.3068  -0.2542
 HS6  C8   C  C     0   0.462  -3.0734   0.6917   0.3059
 HS6  O2   O  O     0  -0.312  -3.6690   0.1753   1.1953
 HS6  N2   N  N     0  -0.004  -3.5929   1.9387  -0.3722
 HS6  O1   O  O     0  -0.191  -4.7621   2.0544  -0.2213
 HS6  C3   C  CR6   0  -0.220   1.3917  -0.5353  -0.1295
 HS6  C1   C  CR16  0  -0.209   2.0796  -0.4948   1.0785
 HS6  C5   C  CR16  0  -0.210   1.7193   0.3220  -1.1723
 HS6  C7   C  CR16  0  -0.399   2.7458   1.2373  -1.0060
 HS6  C4   C  CR6   0   0.554   3.4170   1.2679   0.2016
 HS6  F1   F  F     0  -0.300   4.4063   2.1493   0.3642
 HS6  C2   C  CR16  0  -0.398   3.1055   0.4175   1.2483
 HS6  HN1  H  HNC1  0   0.423  -1.2307  -0.8916   1.3647
 HS6  H6   H  HCH2  0   0.306  -1.0711   1.1651  -0.1212
 HS6  H6A  H  HCH2  0   0.325  -1.8661   0.1786  -1.3341
 HS6  H1   H  HCR6  0   0.298   1.8310  -1.1682   1.8876
 HS6  H5   H  HCR6  0   0.300   1.1932   0.2833  -2.1160
 HS6  H7   H  HCR6  0   0.299   3.0189   1.9113  -1.8064
 HS6  H2   H  HCR6  0   0.299   3.6565   0.4641   2.1779

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
 HS6  O4  S1   double    1.450  0.020  1.450
 HS6  S1  O3   double    1.452  0.020  1.452
 HS6  S1  N1   single    1.653  0.020  1.653
 HS6  S1  C3   single    1.769  0.020  1.769
 HS6  N1  C6   single    1.442  0.020  1.442
 HS6  C6  C8   single    1.491  0.020  1.491
 HS6  C8  O2   double    1.188  0.020  1.188
 HS6  C8  N2   single    1.512  0.020  1.512
 HS6  N2  O1   double    1.185  0.020  1.185
 HS6  C3  C1   aromatic  1.391  0.020  1.391
 HS6  C3  C5   aromatic  1.389  0.020  1.389
 HS6  C1  C2   aromatic  1.383  0.020  1.383
 HS6  C5  C7   aromatic  1.385  0.020  1.385
 HS6  C7  C4   aromatic  1.382  0.020  1.382
 HS6  C4  F1   single    1.335  0.020  1.335
 HS6  C4  C2   aromatic  1.384  0.020  1.384
 HS6  N1  HN1  single    0.890  0.020  1.040
 HS6  C6  H6   single    0.970  0.020  1.090
 HS6  C6  H6A  single    0.970  0.020  1.090
 HS6  C1  H1   single    0.930  0.020  1.080
 HS6  C5  H5   single    0.930  0.020  1.080
 HS6  C7  H7   single    0.930  0.020  1.080
 HS6  C2  H2   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
 HS6  C3   S1  N1  106.19  3.000
 HS6  C3   S1  O3  108.00  3.000
 HS6  N1   S1  O3  106.68  3.000
 HS6  C3   S1  O4  108.70  3.000
 HS6  N1   S1  O4  105.69  3.000
 HS6  O3   S1  O4  120.69  3.000
 HS6  HN1  N1  C6  114.46  3.000
 HS6  HN1  N1  S1  112.10  3.000
 HS6  C6   N1  S1  118.29  3.000
 HS6  H6A  C6  H6  106.15  3.000
 HS6  H6A  C6  C8  107.65  3.000
 HS6  H6   C6  C8  107.41  3.000
 HS6  H6A  C6  N1  110.52  3.000
 HS6  H6   C6  N1  114.23  3.000
 HS6  C8   C6  N1  110.57  3.000
 HS6  N2   C8  O2  121.46  3.000
 HS6  N2   C8  C6  110.51  3.000
 HS6  O2   C8  C6  127.95  3.000
 HS6  O1   N2  C8  111.27  3.000
 HS6  C5   C3  C1  121.16  3.000
 HS6  C5   C3  S1  119.67  3.000
 HS6  C1   C3  S1  119.13  3.000
 HS6  H1   C1  C2  119.29  3.000
 HS6  H1   C1  C3  121.20  3.000
 HS6  C2   C1  C3  119.51  3.000
 HS6  H5   C5  C7  119.28  3.000
 HS6  H5   C5  C3  121.22  3.000
 HS6  C7   C5  C3  119.49  3.000
 HS6  H7   C7  C4  120.68  3.000
 HS6  H7   C7  C5  120.67  3.000
 HS6  C4   C7  C5  118.65  3.000
 HS6  C2   C4  F1  118.71  3.000
 HS6  C2   C4  C7  122.54  3.000
 HS6  F1   C4  C7  118.75  3.000
 HS6  H2   C2  C4  120.59  3.000
 HS6  H2   C2  C1  120.77  3.000
 HS6  C4   C2  C1  118.64  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
 HS6  CONST_01  C4  C2  C1  C3    0.00   0.0  0
 HS6  CONST_02  C4  C7  C5  C3    0.00   0.0  0
 HS6  CONST_03  C7  C5  C3  C1    0.00   0.0  0
 HS6  CONST_04  C7  C4  C2  C1    0.00   0.0  0
 HS6  CONST_05  C2  C1  C3  C5    0.00   0.0  0
 HS6  CONST_06  C2  C4  C7  C5    0.00   0.0  0
 HS6  CONST_07  C2  C1  C3  S1  180.00   0.0  0
 HS6  CONST_08  C7  C5  C3  S1  180.00   0.0  0
 HS6  CONST_09  F1  C4  C2  C1  180.00   0.0  0
 HS6  CONST_10  F1  C4  C7  C5  180.00   0.0  0
 HS6  CONST_11  H2  C2  C1  C3  180.00   0.0  0
 HS6  CONST_12  H7  C7  C5  C3  180.00   0.0  0
 HS6  CONST_13  H5  C5  C3  C1  180.00   0.0  0
 HS6  CONST_14  H1  C1  C3  C5  180.00   0.0  0
 HS6  Var_01    C1  C3  S1  O4  -30.42  30.0  2
 HS6  Var_02    C3  S1  N1  C6   63.37  30.0  2
 HS6  Var_03    C8  C6  N1  S1  169.27  30.0  3
 HS6  Var_04    O2  C8  C6  N1    5.61  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
 HS6  plan-1  S1  0.020
 HS6  plan-1  C3  0.020
 HS6  plan-1  C1  0.020
 HS6  plan-1  C5  0.020
 HS6  plan-1  C7  0.020
 HS6  plan-1  C4  0.020
 HS6  plan-1  F1  0.020
 HS6  plan-1  C2  0.020
 HS6  plan-1  H1  0.020
 HS6  plan-1  H5  0.020
 HS6  plan-1  H7  0.020
 HS6  plan-1  H2  0.020
 HS6  plan-2  C6  0.020
 HS6  plan-2  C8  0.020
 HS6  plan-2  O2  0.020
 HS6  plan-2  N2  0.020
 HS6  plan-2  O1  0.020

