# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:27:58 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1
#
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
 PIU  PIU  2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridinium  ligand  42  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PIU
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
 PIU  S1    S  S     0   1.362  -5.0166  -0.0122   0.2081
 PIU  O1    O  OS    0  -0.651  -5.4359   1.3273   0.5982
 PIU  O2    O  OS    0  -0.666  -5.3147  -1.1173   1.1076
 PIU  N1    N  NC2   0  -0.887  -5.5957  -0.4671  -1.2699
 PIU  C1    C  CR16  0  -0.287  -1.2157  -1.1264  -0.4341
 PIU  C3    C  CR16  0  -0.293  -1.2744   1.2716  -0.5255
 PIU  C4    C  CR16  0  -0.216  -2.6392   1.2552  -0.2768
 PIU  C6    C  CR16  0  -0.202  -2.5759  -1.1610  -0.1874
 PIU  C2    C  CR6   0   0.147  -0.5512   0.0872  -0.6067
 PIU  C5    C  CR6   0  -0.218  -3.2770   0.0361  -0.1121
 PIU  C16   C  CH2   0  -0.370   1.6539   0.0051   0.5172
 PIU  N2    N  NR6   1  -0.517   3.1169  -0.0084   0.3493
 PIU  C7    C  CR16  0  -0.411   5.1477   1.1618   0.0757
 PIU  C9    C  CR16  0  -0.414   5.1170  -1.2079  -0.0127
 PIU  C10   C  CR6   0   0.423   3.7559  -1.1963   0.2034
 PIU  C11   C  CR6   0   0.418   3.7882   1.1709   0.2930
 PIU  C8    C  CR6   0   0.266   5.8456  -0.0287  -0.0870
 PIU  C12   C  CH3   0  -0.721   7.3116  -0.0314  -0.3545
 PIU  C13   C  CH3   0  -0.756   3.0626   2.4596   0.4895
 PIU  C14   C  CH3   0  -0.760   2.9947  -2.4750   0.3029
 PIU  HN11  H  HNC2  0   0.420  -6.5409  -0.8339  -1.2029
 PIU  HN12  H  HNC2  0   0.416  -5.5564   0.2803  -1.9552
 PIU  H1    H  HCR6  0   0.268  -0.6653  -2.0574  -0.4990
 PIU  H3    H  HCR6  0   0.268  -0.7734   2.2219  -0.6629
 PIU  H4    H  HCR6  0   0.286  -3.1872   2.1851  -0.2149
 PIU  H6    H  HCR6  0   0.287  -3.0765  -2.1109  -0.0563
 PIU  H151  H  HCH2  0   0.287   1.2268   1.0244  -1.3423
 PIU  H152  H  HCH2  0   0.289   1.2298  -0.7205  -1.4746
 PIU  H161  H  HCH2  0   0.323   1.3579  -0.8965   1.0452
 PIU  H162  H  HCH2  0   0.322   1.3866   0.8327   1.1681
 PIU  H7    H  HCR6  0   0.299   5.6664   2.1094   0.0326
 PIU  H9    H  HCR6  0   0.298   5.6098  -2.1633  -0.1261
 PIU  H121  H  HCH3  0   0.279   7.4874   0.1509  -1.4166
 PIU  H122  H  HCH3  0   0.268   7.8140   0.7608   0.1980
 PIU  H123  H  HCH3  0   0.265   7.7658  -0.9863  -0.0992
 PIU  H131  H  HCH3  0   0.291   2.6578   2.5374   1.4997
 PIU  H132  H  HCH3  0   0.295   3.7544   3.2848   0.3464
 PIU  H133  H  HCH3  0   0.278   2.2411   2.5913  -0.2132
 PIU  H141  H  HCH3  0   0.294   2.6040  -2.6235   1.3110
 PIU  H142  H  HCH3  0   0.278   2.1559  -2.5195  -0.3908
 PIU  H143  H  HCH3  0   0.295   3.6559  -3.3071   0.0783
 PIU  C15   C  CH2   0  -0.553   0.9338   0.1082  -0.8285

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
 PIU  S1   O1    double    1.457  0.020  1.457
 PIU  S1   O2    double    1.456  0.020  1.456
 PIU  S1   N1    single    1.651  0.020  1.651
 PIU  S1   C5    single    1.769  0.020  1.769
 PIU  N1   HN11  single    0.890  0.020  1.040
 PIU  N1   HN12  single    0.890  0.020  1.040
 PIU  C1   C6    aromatic  1.383  0.020  1.383
 PIU  C1   C2    aromatic  1.394  0.020  1.394
 PIU  C1   H1    single    0.930  0.020  1.080
 PIU  C3   C4    aromatic  1.387  0.020  1.387
 PIU  C3   C2    aromatic  1.390  0.020  1.390
 PIU  C3   H3    single    0.930  0.020  1.080
 PIU  C4   C5    aromatic  1.386  0.020  1.386
 PIU  C4   H4    single    0.930  0.020  1.080
 PIU  C6   C5    aromatic  1.389  0.020  1.389
 PIU  C6   H6    single    0.930  0.020  1.080
 PIU  C2   C15   single    1.502  0.020  1.502
 PIU  C15  C16   single    1.530  0.020  1.530
 PIU  C15  H151  single    0.970  0.020  1.090
 PIU  C15  H152  single    0.970  0.020  1.090
 PIU  C16  N2    single    1.473  0.020  1.473
 PIU  C16  H161  single    0.970  0.020  1.090
 PIU  C16  H162  single    0.970  0.020  1.090
 PIU  N2   C10   aromatic  1.357  0.020  1.357
 PIU  N2   C11   aromatic  1.358  0.020  1.358
 PIU  C7   C11   aromatic  1.377  0.020  1.377
 PIU  C7   C8    aromatic  1.390  0.020  1.390
 PIU  C7   H7    single    0.930  0.020  1.080
 PIU  C9   C10   aromatic  1.378  0.020  1.378
 PIU  C9   C8    aromatic  1.388  0.020  1.388
 PIU  C9   H9    single    0.930  0.020  1.080
 PIU  C10  C14   single    1.492  0.020  1.492
 PIU  C11  C13   single    1.492  0.020  1.492
 PIU  C8   C12   single    1.490  0.020  1.490
 PIU  C12  H121  single    0.970  0.020  1.090
 PIU  C12  H122  single    0.970  0.020  1.090
 PIU  C12  H123  single    0.970  0.020  1.090
 PIU  C13  H131  single    0.970  0.020  1.090
 PIU  C13  H132  single    0.970  0.020  1.090
 PIU  C13  H133  single    0.970  0.020  1.090
 PIU  C14  H141  single    0.970  0.020  1.090
 PIU  C14  H142  single    0.970  0.020  1.090
 PIU  C14  H143  single    0.970  0.020  1.090

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
 PIU  C5    S1   N1    100.97  3.000
 PIU  C5    S1   O2    109.50  3.000
 PIU  N1    S1   O2    105.79  3.000
 PIU  C5    S1   O1    107.84  3.000
 PIU  N1    S1   O1    113.08  3.000
 PIU  O2    S1   O1    118.27  3.000
 PIU  HN12  N1   HN11  110.27  3.000
 PIU  HN12  N1   S1    112.83  3.000
 PIU  HN11  N1   S1    111.51  3.000
 PIU  H1    C1   C2    119.89  3.000
 PIU  H1    C1   C6    119.27  3.000
 PIU  C2    C1   C6    120.84  3.000
 PIU  H3    C3   C2    119.97  3.000
 PIU  H3    C3   C4    119.22  3.000
 PIU  C2    C3   C4    120.81  3.000
 PIU  H4    C4   C5    121.10  3.000
 PIU  H4    C4   C3    119.91  3.000
 PIU  C5    C4   C3    118.98  3.000
 PIU  H6    C6   C5    121.10  3.000
 PIU  H6    C6   C1    119.92  3.000
 PIU  C5    C6   C1    118.98  3.000
 PIU  C15   C2   C3    120.75  3.000
 PIU  C15   C2   C1    120.12  3.000
 PIU  C3    C2   C1    119.10  3.000
 PIU  C6    C5   C4    121.29  3.000
 PIU  C6    C5   S1    118.84  3.000
 PIU  C4    C5   S1    119.87  3.000
 PIU  H162  C16  H161  105.91  3.000
 PIU  H162  C16  N2    108.65  3.000
 PIU  H161  C16  N2    108.58  3.000
 PIU  H162  C16  C15   111.10  3.000
 PIU  H161  C16  C15   110.81  3.000
 PIU  N2    C16  C15   111.59  3.000
 PIU  C11   N2   C10   121.53  3.000
 PIU  C11   N2   C16   119.20  3.000
 PIU  C10   N2   C16   119.22  3.000
 PIU  H7    C7   C8    120.35  3.000
 PIU  H7    C7   C11   118.32  3.000
 PIU  C8    C7   C11   121.34  3.000
 PIU  H9    C9   C8    120.39  3.000
 PIU  H9    C9   C10   118.31  3.000
 PIU  C8    C9   C10   121.30  3.000
 PIU  C14   C10  C9    120.48  3.000
 PIU  C14   C10  N2    120.20  3.000
 PIU  C9    C10  N2    119.30  3.000
 PIU  C13   C11  C7    120.45  3.000
 PIU  C13   C11  N2    120.28  3.000
 PIU  C7    C11  N2    119.27  3.000
 PIU  C12   C8   C9    121.63  3.000
 PIU  C12   C8   C7    121.11  3.000
 PIU  C9    C8   C7    117.26  3.000
 PIU  H123  C12  H122  109.09  3.000
 PIU  H123  C12  H121  107.92  3.000
 PIU  H122  C12  H121  107.33  3.000
 PIU  H123  C12  C8    111.73  3.000
 PIU  H122  C12  C8    111.20  3.000
 PIU  H121  C12  C8    109.43  3.000
 PIU  H133  C13  H132  107.67  3.000
 PIU  H133  C13  H131  108.00  3.000
 PIU  H132  C13  H131  107.70  3.000
 PIU  H133  C13  C11   112.73  3.000
 PIU  H132  C13  C11   109.21  3.000
 PIU  H131  C13  C11   111.35  3.000
 PIU  H143  C14  H142  107.80  3.000
 PIU  H143  C14  H141  107.74  3.000
 PIU  H142  C14  H141  107.88  3.000
 PIU  H143  C14  C10   109.40  3.000
 PIU  H142  C14  C10   112.67  3.000
 PIU  H141  C14  C10   111.16  3.000
 PIU  H152  C15  H151  106.63  3.000
 PIU  H152  C15  C16   109.99  3.000
 PIU  H151  C15  C16   110.16  3.000
 PIU  H152  C15  C2    110.18  3.000
 PIU  H151  C15  C2    110.30  3.000
 PIU  C16   C15  C2    109.55  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
 PIU  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 PIU  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 PIU  CONST_03  C6    C5   C4   C3     0.00   0.0  0
 PIU  CONST_04  C6    C1   C2   C3     0.00   0.0  0
 PIU  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 PIU  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 PIU  CONST_07  C8    C9   C10  N2     0.00   0.0  0
 PIU  CONST_08  C8    C7   C11  N2     0.00   0.0  0
 PIU  CONST_09  C10   N2   C11  C7     0.00   0.0  0
 PIU  CONST_10  C10   C9   C8   C7     0.00   0.0  0
 PIU  CONST_11  C11   N2   C10  C9     0.00   0.0  0
 PIU  CONST_12  C11   C7   C8   C9     0.00   0.0  0
 PIU  CONST_13  C3    C4   C5   S1   180.00   0.0  0
 PIU  CONST_14  C1    C6   C5   S1   180.00   0.0  0
 PIU  CONST_15  C15   C2   C3   C4   180.00   0.0  0
 PIU  CONST_16  C15   C2   C1   C6   180.00   0.0  0
 PIU  CONST_17  C9    C10  N2   C16  180.00   0.0  0
 PIU  CONST_18  C7    C11  N2   C16  180.00   0.0  0
 PIU  CONST_19  C13   C11  N2   C10  180.00   0.0  0
 PIU  CONST_20  C12   C8   C9   C10  180.00   0.0  0
 PIU  CONST_21  C14   C10  N2   C11  180.00   0.0  0
 PIU  CONST_22  C12   C8   C7   C11  180.00   0.0  0
 PIU  CONST_23  C13   C11  C7   C8   180.00   0.0  0
 PIU  CONST_24  C14   C10  C9   C8   180.00   0.0  0
 PIU  CONST_25  H3    C3   C2   C1   180.00   0.0  0
 PIU  CONST_26  H1    C1   C2   C3   180.00   0.0  0
 PIU  CONST_27  H6    C6   C5   C4   180.00   0.0  0
 PIU  CONST_28  H4    C4   C5   C6   180.00   0.0  0
 PIU  CONST_29  H9    C9   C10  N2   180.00   0.0  0
 PIU  CONST_30  H7    C7   C11  N2   180.00   0.0  0
 PIU  Var_01    C4    C5   S1   O1   -15.04  30.0  2
 PIU  Var_02    C16   C15  C2   C1   -82.16  30.0  2
 PIU  Var_03    N2    C16  C15  C2   178.74  30.0  3
 PIU  Var_04    C10   N2   C16  C15  -90.46  30.0  2
 PIU  Var_05    H141  C14  C10  N2   -65.80  30.0  2
 PIU  Var_06    H131  C13  C11  N2    64.73  30.0  2
 PIU  Var_07    H121  C12  C8   C7   -81.44  30.0  2
 PIU  Var_08    HN11  N1   S1   C5   161.57  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
 PIU  plan-1  S1   0.020
 PIU  plan-1  C1   0.020
 PIU  plan-1  C3   0.020
 PIU  plan-1  C4   0.020
 PIU  plan-1  C6   0.020
 PIU  plan-1  C2   0.020
 PIU  plan-1  C5   0.020
 PIU  plan-1  H1   0.020
 PIU  plan-1  H3   0.020
 PIU  plan-1  H4   0.020
 PIU  plan-1  H6   0.020
 PIU  plan-1  C15  0.020
 PIU  plan-2  C16  0.020
 PIU  plan-2  N2   0.020
 PIU  plan-2  C7   0.020
 PIU  plan-2  C9   0.020
 PIU  plan-2  C10  0.020
 PIU  plan-2  C11  0.020
 PIU  plan-2  C8   0.020
 PIU  plan-2  C12  0.020
 PIU  plan-2  C13  0.020
 PIU  plan-2  C14  0.020
 PIU  plan-2  H7   0.020
 PIU  plan-2  H9   0.020

