# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 00:58:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-pyridinium-1-ylpropane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S](=O)(=O)CCC[n+]1ccccc1
#
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
 1PS  1PS  3-pyridinium-1-ylpropane-1-sulfonate  ligand  24  13  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1PS
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
 1PS  N1   N  NR6    1  -0.404   2.1862  -0.0013   0.5750
 1PS  C1   C  CR16   0   0.089   2.7563   1.1689   0.2578
 1PS  C2   C  CR16   0  -0.344   3.9520   1.2051  -0.4209
 1PS  C3   C  CR16   0   0.089   2.7557  -1.1652   0.2344
 1PS  C4   C  CR16   0  -0.344   3.9512  -1.1880  -0.4450
 1PS  C5   C  CR16   0  -0.092   4.5613   0.0118  -0.7797
 1PS  C6   C  CH2    0  -0.346   0.8778  -0.0080   1.2529
 1PS  C7   C  CH2    0  -0.442  -0.2557  -0.0067   0.2388
 1PS  C8   C  CH2    0  -0.642  -1.5964  -0.0118   0.9530
 1PS  S1   S  S      0   1.405  -2.9798  -0.0178  -0.2039
 1PS  O1   O  OS    -1  -0.762  -4.1889  -0.0253   0.6412
 1PS  O2   O  OS     0  -0.767  -2.8177  -1.2475  -1.0041
 1PS  O3   O  OS     0  -0.766  -2.8319   1.2147  -1.0022
 1PS  H1   H  HCR6   0   0.350   2.2351   2.0632   0.5653
 1PS  H2   H  HCR6   0   0.319   4.3934   2.1613  -0.6572
 1PS  H3   H  HCR6   0   0.350   2.2345  -2.0652   0.5248
 1PS  H4   H  HCR6   0   0.319   4.3925  -2.1394  -0.7007
 1PS  H5   H  HCR6   0   0.316   5.5021   0.0167  -1.3119
 1PS  H61  H  HCH2   0   0.302   0.8387   0.8688   1.8967
 1PS  H62  H  HCH2   0   0.302   0.8437  -0.8908   1.8889
 1PS  H71  H  HCH2   0   0.262  -0.1740  -0.8854  -0.4044
 1PS  H72  H  HCH2   0   0.262  -0.1772   0.8766  -0.3985
 1PS  H81  H  HCH2   0   0.272  -1.7060   0.8699   1.5886
 1PS  H82  H  HCH2   0   0.272  -1.6999  -0.8946   1.5878

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
 1PS  N1  C1   aromatic  1.340  0.020  1.340
 1PS  N1  C3   aromatic  1.340  0.020  1.340
 1PS  N1  C6   single    1.474  0.020  1.474
 1PS  C1  C2   aromatic  1.375  0.020  1.375
 1PS  C1  H1   single    0.930  0.020  1.080
 1PS  C2  C5   aromatic  1.387  0.020  1.387
 1PS  C2  H2   single    0.930  0.020  1.080
 1PS  C3  C4   aromatic  1.375  0.020  1.375
 1PS  C3  H3   single    0.930  0.020  1.080
 1PS  C4  C5   aromatic  1.387  0.020  1.387
 1PS  C4  H4   single    0.930  0.020  1.080
 1PS  C5  H5   single    0.930  0.020  1.080
 1PS  C6  C7   single    1.521  0.020  1.521
 1PS  C6  H61  single    0.970  0.020  1.090
 1PS  C6  H62  single    0.970  0.020  1.090
 1PS  C7  C8   single    1.519  0.020  1.519
 1PS  C7  H71  single    0.970  0.020  1.090
 1PS  C7  H72  single    0.970  0.020  1.090
 1PS  C8  S1   single    1.803  0.020  1.803
 1PS  C8  H81  single    0.970  0.020  1.090
 1PS  C8  H82  single    0.970  0.020  1.090
 1PS  S1  O1   deloc     1.475  0.020  1.475
 1PS  S1  O2   deloc     1.476  0.020  1.476
 1PS  S1  O3   deloc     1.476  0.020  1.476

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
 1PS  C6   N1  C3   119.37  3.000
 1PS  C6   N1  C1   119.39  3.000
 1PS  C3   N1  C1   121.18  3.000
 1PS  H1   C1  C2   122.57  3.000
 1PS  H1   C1  N1   116.78  3.000
 1PS  C2   C1  N1   120.65  3.000
 1PS  H2   C2  C5   121.73  3.000
 1PS  H2   C2  C1   119.14  3.000
 1PS  C5   C2  C1   119.14  3.000
 1PS  H3   C3  C4   122.59  3.000
 1PS  H3   C3  N1   116.78  3.000
 1PS  C4   C3  N1   120.63  3.000
 1PS  H4   C4  C5   121.69  3.000
 1PS  H4   C4  C3   119.15  3.000
 1PS  C5   C4  C3   119.16  3.000
 1PS  H5   C5  C4   120.37  3.000
 1PS  H5   C5  C2   120.38  3.000
 1PS  C4   C5  C2   119.24  3.000
 1PS  H62  C6  H61  107.85  3.000
 1PS  H62  C6  C7   111.53  3.000
 1PS  H61  C6  C7   111.53  3.000
 1PS  H62  C6  N1   107.47  3.000
 1PS  H61  C6  N1   107.48  3.000
 1PS  C7   C6  N1   110.79  3.000
 1PS  H72  C7  H71  107.56  3.000
 1PS  H72  C7  C8   109.91  3.000
 1PS  H71  C7  C8   109.89  3.000
 1PS  H72  C7  C6   109.65  3.000
 1PS  H71  C7  C6   109.65  3.000
 1PS  C8   C7  C6   110.14  3.000
 1PS  H82  C8  H81  107.74  3.000
 1PS  H82  C8  S1   107.31  3.000
 1PS  H81  C8  S1   107.40  3.000
 1PS  H82  C8  C7   111.07  3.000
 1PS  H81  C8  C7   111.06  3.000
 1PS  S1   C8  C7   112.05  3.000
 1PS  O3   S1  O2   113.05  3.000
 1PS  O3   S1  O1   113.34  3.000
 1PS  O2   S1  O1   113.35  3.000
 1PS  O3   S1  C8   105.51  3.000
 1PS  O2   S1  C8   105.45  3.000
 1PS  O1   S1  C8   105.14  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
 1PS  CONST_01  C5  C2  C1  N1     0.00   0.0  0
 1PS  CONST_02  C5  C4  C3  N1     0.00   0.0  0
 1PS  CONST_03  C4  C3  N1  C1     0.00   0.0  0
 1PS  CONST_04  C4  C5  C2  C1     0.00   0.0  0
 1PS  CONST_05  C3  N1  C1  C2     0.00   0.0  0
 1PS  CONST_06  C3  C4  C5  C2     0.00   0.0  0
 1PS  CONST_07  C6  N1  C1  C2   180.00   0.0  0
 1PS  CONST_08  C6  N1  C3  C4   180.00   0.0  0
 1PS  CONST_09  H2  C2  C1  N1   180.00   0.0  0
 1PS  CONST_10  H4  C4  C3  N1   180.00   0.0  0
 1PS  CONST_11  H3  C3  N1  C1   180.00   0.0  0
 1PS  CONST_12  H5  C5  C2  C1   180.00   0.0  0
 1PS  CONST_13  H1  C1  N1  C3   180.00   0.0  0
 1PS  Var_01    C7  C6  N1  C1    88.90  30.0  2
 1PS  Var_02    C8  C7  C6  N1  -179.92  30.0  3
 1PS  Var_03    S1  C8  C7  C6  -179.75  30.0  3
 1PS  Var_04    O1  S1  C8  C7   179.88  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
 1PS  plan-1  N1  0.020
 1PS  plan-1  C1  0.020
 1PS  plan-1  C2  0.020
 1PS  plan-1  C3  0.020
 1PS  plan-1  C4  0.020
 1PS  plan-1  C5  0.020
 1PS  plan-1  C6  0.020
 1PS  plan-1  H1  0.020
 1PS  plan-1  H2  0.020
 1PS  plan-1  H3  0.020
 1PS  plan-1  H4  0.020
 1PS  plan-1  H5  0.020

