# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:40:43 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(SCCO)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
 3UF  3UF  4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide  ligand  25  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3UF
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
 3UF  C6   C  CR16  0  -0.222   1.2050   1.4418  -0.0702
 3UF  C5   C  CR6   0  -0.228   1.6521   0.1273  -0.0579
 3UF  O4   O  OS    0  -0.668   3.6488  -1.3819  -0.8935
 3UF  S2   S  S     0   1.360   3.3808  -0.2239  -0.0524
 3UF  O1   O  OS    0  -0.653   4.0932   1.0149  -0.3386
 3UF  N3   N  NC2   0  -0.886   3.5922  -0.7448   1.5024
 3UF  C10  C  CR16  0  -0.196   0.7509  -0.9284  -0.0601
 3UF  C9   C  CR16  0  -0.249  -0.6081  -0.6709  -0.0708
 3UF  C8   C  CR6   0  -0.087  -1.0730   0.6448  -0.0790
 3UF  C7   C  CR16  0  -0.255  -0.1534   1.6972  -0.0788
 3UF  S11  S  S2    0   0.065  -2.7679   1.0846  -0.0994
 3UF  C12  C  CH2   0  -0.608  -3.6259  -0.5057   0.0295
 3UF  C13  C  CH2   0  -0.134  -5.1214  -0.2347   0.0584
 3UF  O14  O  OH1   0  -0.667  -5.7614  -1.4846   0.1499
 3UF  H1   H  HCR6  0   0.287   1.9017   2.2685  -0.0698
 3UF  H2   H  HNC2  0   0.418   4.4810  -1.2249   1.6130
 3UF  H3   H  HNC2  0   0.414   3.5171   0.0071   2.1802
 3UF  H4   H  HCR6  0   0.288   1.0937  -1.9547  -0.0547
 3UF  H5   H  HCR6  0   0.283  -1.2918  -1.5069  -0.0771
 3UF  H6   H  HCR6  0   0.279  -0.4980   2.7238  -0.0834
 3UF  H7   H  HCH2  0   0.285  -3.3763  -1.1317  -0.8283
 3UF  H8   H  HCH2  0   0.286  -3.3155  -1.0127   0.9445
 3UF  H9   H  HCH2  0   0.213  -5.3623   0.4104   0.9121
 3UF  H10  H  HCH2  0   0.213  -5.4130   0.3056  -0.8506
 3UF  H11  H  HOH1  0   0.460  -6.7113  -1.3352   0.1537

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
 3UF  O14  C13  single    1.407  0.020  1.407
 3UF  C13  C12  single    1.520  0.020  1.520
 3UF  S11  C12  single    1.812  0.020  1.812
 3UF  S11  C8   single    1.751  0.020  1.751
 3UF  C8   C7   aromatic  1.398  0.020  1.398
 3UF  C8   C9   aromatic  1.396  0.020  1.396
 3UF  C7   C6   aromatic  1.382  0.020  1.382
 3UF  C9   C10  aromatic  1.383  0.020  1.383
 3UF  C6   C5   aromatic  1.389  0.020  1.389
 3UF  C10  C5   aromatic  1.388  0.020  1.388
 3UF  C5   S2   single    1.764  0.020  1.764
 3UF  N3   S2   single    1.653  0.020  1.653
 3UF  S2   O4   double    1.456  0.020  1.456
 3UF  S2   O1   double    1.457  0.020  1.457
 3UF  C6   H1   single    0.930  0.020  1.080
 3UF  N3   H2   single    0.890  0.020  1.040
 3UF  N3   H3   single    0.890  0.020  1.040
 3UF  C10  H4   single    0.930  0.020  1.080
 3UF  C9   H5   single    0.930  0.020  1.080
 3UF  C7   H6   single    0.930  0.020  1.080
 3UF  C12  H7   single    0.970  0.020  1.090
 3UF  C12  H8   single    0.970  0.020  1.090
 3UF  C13  H9   single    0.970  0.020  1.090
 3UF  C13  H10  single    0.970  0.020  1.090
 3UF  O14  H11  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
 3UF  H1   C6   C7   119.48  3.000
 3UF  H1   C6   C5   121.09  3.000
 3UF  C7   C6   C5   119.43  3.000
 3UF  C10  C5   S2   119.00  3.000
 3UF  S2   C5   C6   120.27  3.000
 3UF  C10  C5   C6   120.73  3.000
 3UF  N3   S2   O1   112.95  3.000
 3UF  O1   S2   O4   118.20  3.000
 3UF  N3   S2   O4   105.61  3.000
 3UF  O1   S2   C5   108.01  3.000
 3UF  O4   S2   C5   109.68  3.000
 3UF  N3   S2   C5   101.01  3.000
 3UF  H3   N3   H2   110.00  3.000
 3UF  H3   N3   S2   112.65  3.000
 3UF  H2   N3   S2   111.29  3.000
 3UF  H4   C10  C9   119.20  3.000
 3UF  H4   C10  C5   121.05  3.000
 3UF  C9   C10  C5   119.76  3.000
 3UF  H5   C9   C8   121.26  3.000
 3UF  H5   C9   C10  118.55  3.000
 3UF  C8   C9   C10  120.19  3.000
 3UF  S11  C8   C7   116.60  3.000
 3UF  C7   C8   C9   119.40  3.000
 3UF  S11  C8   C9   124.01  3.000
 3UF  H6   C7   C8   120.30  3.000
 3UF  H6   C7   C6   119.20  3.000
 3UF  C8   C7   C6   120.50  3.000
 3UF  C12  S11  C8   103.71  3.000
 3UF  H8   C12  H7   109.13  3.000
 3UF  H8   C12  C13  110.29  3.000
 3UF  H7   C12  C13  110.02  3.000
 3UF  H8   C12  S11  109.44  3.000
 3UF  H7   C12  S11  109.84  3.000
 3UF  C13  C12  S11  108.10  3.000
 3UF  H10  C13  H9   107.27  3.000
 3UF  H10  C13  O14  111.75  3.000
 3UF  H9   C13  O14  111.83  3.000
 3UF  H10  C13  C12  109.49  3.000
 3UF  H9   C13  C12  109.62  3.000
 3UF  O14  C13  C12  106.88  3.000
 3UF  H11  O14  C13  108.15  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
 3UF  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 3UF  CONST_02  C9   C10  C5   C6     0.00   0.0  0
 3UF  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 3UF  CONST_04  C8   C9   C10  C5     0.00   0.0  0
 3UF  CONST_05  C7   C8   C9   C10    0.00   0.0  0
 3UF  CONST_06  C7   C6   C5   C10    0.00   0.0  0
 3UF  CONST_07  S11  C8   C7   C6   180.00   0.0  0
 3UF  CONST_08  C7   C6   C5   S2   180.00   0.0  0
 3UF  CONST_09  C9   C10  C5   S2   180.00   0.0  0
 3UF  CONST_10  S11  C8   C9   C10  180.00   0.0  0
 3UF  CONST_11  H4   C10  C5   C6   180.00   0.0  0
 3UF  CONST_12  H6   C7   C6   C5   180.00   0.0  0
 3UF  CONST_13  H5   C9   C10  C5   180.00   0.0  0
 3UF  CONST_14  H1   C6   C5   C10  180.00   0.0  0
 3UF  Var_01    N3   S2   C5   C6   107.26  30.0  2
 3UF  Var_02    C13  C12  S11  C8   178.50  30.0  3
 3UF  Var_03    H2   N3   S2   C5   164.69  30.0  3
 3UF  Var_04    O14  C13  C12  S11  179.63  30.0  2

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
 3UF  plan-1  C6   0.020
 3UF  plan-1  C5   0.020
 3UF  plan-1  S2   0.020
 3UF  plan-1  C10  0.020
 3UF  plan-1  C9   0.020
 3UF  plan-1  C8   0.020
 3UF  plan-1  C7   0.020
 3UF  plan-1  S11  0.020
 3UF  plan-1  H1   0.020
 3UF  plan-1  H4   0.020
 3UF  plan-1  H5   0.020
 3UF  plan-1  H6   0.020

