# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:39:23 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: ~{N}-methylthiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1sccc1
#
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
 PK6  PK6  ~{N}-methylthiophene-2-sulfonamide  ligand  17  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PK6
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
 PK6  O1  O  OS    0  -0.649  -1.6733  -1.7667  -0.3505
 PK6  S1  S  S     0   1.375  -1.2377  -0.3825  -0.3493
 PK6  O2  O  OS    0  -0.657  -1.4405   0.4694  -1.5084
 PK6  N1  N  NC1   0  -0.700  -1.9946   0.3356   0.9145
 PK6  C1  C  CH3   0  -0.532  -1.7035   1.7303   1.2160
 PK6  C2  C  CR5   0  -0.438   0.4829  -0.3594  -0.0333
 PK6  C3  C  CR15  0  -0.158   1.1962  -1.2603   0.7034
 PK6  C4  C  CR15  0  -0.175   2.5624  -0.9000   0.7884
 PK6  C5  C  CR15  0  -0.448   2.8401   0.2577   0.1212
 PK6  S2  S  S2    0   0.299   1.4569   0.9244  -0.6231
 PK6  H1  H  HNC1  0   0.417  -2.0243  -0.2673   1.7290
 PK6  H2  H  HCH3  0   0.262  -1.9134   2.3523   0.3499
 PK6  H3  H  HCH3  0   0.273  -2.3683   2.0373   2.0189
 PK6  H4  H  HCH3  0   0.239  -0.6731   1.8978   1.5388
 PK6  H5  H  HCR5  0   0.296   0.7701  -2.1435   1.1568
 PK6  H6  H  HCR5  0   0.284   3.3072  -1.4780   1.3149
 PK6  H7  H  HCR5  0   0.315   3.7955   0.7497   0.0200

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
 PK6  C5  C4  aromatic  1.365  0.020  1.365
 PK6  C5  S2  aromatic  1.706  0.020  1.706
 PK6  C4  C3  aromatic  1.415  0.020  1.415
 PK6  S2  C2  aromatic  1.716  0.020  1.716
 PK6  C3  C2  aromatic  1.365  0.020  1.365
 PK6  C1  N1  single    1.456  0.020  1.456
 PK6  C2  S1  single    1.750  0.020  1.750
 PK6  N1  S1  single    1.639  0.020  1.639
 PK6  S1  O1  double    1.451  0.020  1.451
 PK6  S1  O2  double    1.453  0.020  1.453
 PK6  N1  H1  single    0.890  0.020  1.040
 PK6  C1  H2  single    0.970  0.020  1.090
 PK6  C1  H3  single    0.970  0.020  1.090
 PK6  C1  H4  single    0.970  0.020  1.090
 PK6  C3  H5  single    0.930  0.020  1.080
 PK6  C4  H6  single    0.930  0.020  1.080
 PK6  C5  H7  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
 PK6  C2  S1  N1  108.01  3.000
 PK6  N1  S1  O2  107.09  3.000
 PK6  C2  S1  O2  105.88  3.000
 PK6  O2  S1  O1  121.12  3.000
 PK6  N1  S1  O1  106.26  3.000
 PK6  C2  S1  O1  107.93  3.000
 PK6  H1  N1  C1  114.15  3.000
 PK6  H1  N1  S1  111.87  3.000
 PK6  C1  N1  S1  119.14  3.000
 PK6  H4  C1  H3  108.38  3.000
 PK6  H4  C1  H2  109.26  3.000
 PK6  H3  C1  H2  108.00  3.000
 PK6  H4  C1  N1  113.35  3.000
 PK6  H3  C1  N1  107.53  3.000
 PK6  H2  C1  N1  110.15  3.000
 PK6  S2  C2  C3  112.50  3.000
 PK6  C3  C2  S1  127.07  3.000
 PK6  S2  C2  S1  120.40  3.000
 PK6  H5  C3  C4  124.31  3.000
 PK6  H5  C3  C2  124.05  3.000
 PK6  C4  C3  C2  111.64  3.000
 PK6  H6  C4  C5  123.51  3.000
 PK6  H6  C4  C3  123.97  3.000
 PK6  C5  C4  C3  112.52  3.000
 PK6  H7  C5  S2  119.90  3.000
 PK6  H7  C5  C4  127.78  3.000
 PK6  S2  C5  C4  112.32  3.000
 PK6  C5  S2  C2   91.02  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
 PK6  CONST_01  C4  C5  S2  C2    0.00   0.0  0
 PK6  CONST_02  C5  C4  C3  C2    0.00   0.0  0
 PK6  CONST_03  S2  C5  C4  C3    0.00   0.0  0
 PK6  CONST_04  C5  S2  C2  C3    0.00   0.0  0
 PK6  CONST_05  S2  C2  C3  C4    0.00   0.0  0
 PK6  CONST_06  C5  S2  C2  S1  180.00   0.0  0
 PK6  CONST_07  C4  C3  C2  S1  180.00   0.0  0
 PK6  CONST_08  H7  C5  S2  C2  180.00   0.0  0
 PK6  CONST_09  H6  C4  C3  C2  180.00   0.0  0
 PK6  CONST_10  H5  C3  C4  C5  180.00   0.0  0
 PK6  Var_01    S2  C2  S1  O1  152.50  30.0  3
 PK6  Var_02    C2  S1  N1  C1   61.44  30.0  3
 PK6  Var_03    H2  C1  N1  S1   57.35  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
 PK6  plan-1  S1  0.020
 PK6  plan-1  C2  0.020
 PK6  plan-1  C3  0.020
 PK6  plan-1  C4  0.020
 PK6  plan-1  C5  0.020
 PK6  plan-1  S2  0.020
 PK6  plan-1  H5  0.020
 PK6  plan-1  H6  0.020
 PK6  plan-1  H7  0.020

