# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:24:45 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: isoquinoline-5-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cccc2cnccc12
#
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
 S95  S95  "isoquinoline-5-sulfonic acid"  ligand  20  14  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S95
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
 S95  C2  C  CR6    0  -0.010   5.7851  -2.6283  -38.1114
 S95  O2  O  OS     0  -0.745  10.2242  -2.7346  -37.3801
 S95  C4  C  C1     0  -0.080   7.0638  -2.7303  -40.5089
 S95  C5  C  C1     0  -0.388   7.7718  -3.0784  -39.3927
 S95  C6  C  CR6    0   0.265   7.1413  -3.0367  -38.1264
 S95  C7  C  CR6    0  -0.283   7.7565  -3.3687  -36.8871
 S95  C8  C  CR16   0  -0.267   7.0351  -3.2919  -35.7262
 S95  C   C  CR16   0  -0.247   5.6847  -2.8853  -35.7245
 S95  C1  C  CR16   0  -0.301   5.0685  -2.5565  -36.8967
 S95  C3  C  C1     0  -0.088   5.1701  -2.2942  -39.3407
 S95  N   N  N      0  -0.402   5.7712  -2.3382  -40.4971
 S95  O   O  OS    -1  -0.728   9.7625  -4.1141  -35.3944
 S95  O1  O  OS     0  -0.745   9.5558  -5.0921  -37.6429
 S95  S   S  S      0   1.420   9.4808  -3.8746  -36.8180
 S95  H1  H  H      0   0.263   7.5411  -2.7593  -41.4814
 S95  H2  H  H      0   0.264   8.8023  -3.3784  -39.5013
 S95  H3  H  HCR6   0   0.275   7.5048  -3.5454  -34.7857
 S95  H4  H  HCR6   0   0.266   5.1479  -2.8353  -34.7867
 S95  H5  H  HCR6   0   0.264   4.0329  -2.2395  -36.9132
 S95  H6  H  H      0   0.267   4.1299  -1.9791  -39.3310

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
 S95  N   C4  aromatic  1.351  0.020  1.351
 S95  N   C3  aromatic  1.304  0.020  1.304
 S95  C4  C5  aromatic  1.367  0.020  1.367
 S95  C5  C6  aromatic  1.415  0.020  1.415
 S95  C3  C2  aromatic  1.415  0.020  1.415
 S95  C6  C2  aromatic  1.416  0.020  1.416
 S95  C6  C7  aromatic  1.423  0.020  1.423
 S95  C2  C1  aromatic  1.412  0.020  1.412
 S95  O1  S   deloc     1.473  0.020  1.473
 S95  O2  S   deloc     1.472  0.020  1.472
 S95  C7  S   single    1.798  0.020  1.798
 S95  C7  C8  aromatic  1.369  0.020  1.369
 S95  C1  C   aromatic  1.364  0.020  1.364
 S95  S   O   deloc     1.471  0.020  1.471
 S95  C   C8  aromatic  1.410  0.020  1.410
 S95  C4  H1  single    0.930  0.020  1.080
 S95  C5  H2  single    0.930  0.020  1.080
 S95  C8  H3  single    0.930  0.020  1.080
 S95  C   H4  single    0.930  0.020  1.080
 S95  C1  H5  single    0.930  0.020  1.080
 S95  C3  H6  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
 S95  C3  C2  C1  120.99  3.000
 S95  C1  C2  C6  120.64  3.000
 S95  C3  C2  C6  118.37  3.000
 S95  H1  C4  N   115.92  3.000
 S95  H1  C4  C5  119.86  3.000
 S95  N   C4  C5  124.22  3.000
 S95  H2  C5  C6  121.59  3.000
 S95  H2  C5  C4  118.91  3.000
 S95  C6  C5  C4  119.50  3.000
 S95  C7  C6  C5  125.44  3.000
 S95  C7  C6  C2  118.17  3.000
 S95  C5  C6  C2  116.39  3.000
 S95  S   C7  C8  119.24  3.000
 S95  C8  C7  C6  119.85  3.000
 S95  S   C7  C6  120.91  3.000
 S95  H3  C8  C   118.84  3.000
 S95  H3  C8  C7  119.70  3.000
 S95  C   C8  C7  121.45  3.000
 S95  H4  C   C1  120.63  3.000
 S95  H4  C   C8  119.31  3.000
 S95  C1  C   C8  120.06  3.000
 S95  H5  C1  C   121.02  3.000
 S95  H5  C1  C2  119.14  3.000
 S95  C   C1  C2  119.84  3.000
 S95  H6  C3  N   117.31  3.000
 S95  H6  C3  C2  118.48  3.000
 S95  N   C3  C2  124.21  3.000
 S95  C3  N   C4  117.30  3.000
 S95  O1  S   O   113.44  3.000
 S95  O   S   C7  105.46  3.000
 S95  O1  S   C7  105.06  3.000
 S95  O   S   O2  113.51  3.000
 S95  C7  S   O2  104.57  3.000
 S95  O1  S   O2  113.61  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
 S95  CONST_01  C4  N   C3  C2     0.00   0.0  0
 S95  CONST_02  C4  C5  C6  C2     0.00   0.0  0
 S95  CONST_03  C8  C7  C6  C2     0.00   0.0  0
 S95  CONST_04  C8  C   C1  C2     0.00   0.0  0
 S95  CONST_05  C7  C6  C5  C4   180.00   0.0  0
 S95  CONST_06  C3  N   C4  C5     0.00   0.0  0
 S95  CONST_07  C3  C2  C6  C5     0.00   0.0  0
 S95  CONST_08  C1  C2  C6  C5   180.00   0.0  0
 S95  CONST_09  C8  C7  C6  C5   180.00   0.0  0
 S95  CONST_10  N   C4  C5  C6     0.00   0.0  0
 S95  CONST_11  N   C3  C2  C6     0.00   0.0  0
 S95  CONST_12  C   C1  C2  C6     0.00   0.0  0
 S95  CONST_13  C   C8  C7  C6     0.00   0.0  0
 S95  CONST_14  C3  C2  C6  C7   180.00   0.0  0
 S95  CONST_15  C1  C2  C6  C7     0.00   0.0  0
 S95  CONST_16  C1  C   C8  C7     0.00   0.0  0
 S95  CONST_17  C3  C2  C1  C    180.00   0.0  0
 S95  CONST_18  N   C3  C2  C1   180.00   0.0  0
 S95  CONST_19  S   C7  C6  C2   180.00   0.0  0
 S95  CONST_20  S   C7  C6  C5     0.00   0.0  0
 S95  CONST_21  S   C7  C8  C    180.00   0.0  0
 S95  CONST_22  H2  C5  C6  C2   180.00   0.0  0
 S95  CONST_23  H4  C   C1  C2   180.00   0.0  0
 S95  CONST_24  H6  C3  N   C4   180.00   0.0  0
 S95  CONST_25  H1  C4  C5  C6   180.00   0.0  0
 S95  CONST_26  H6  C3  C2  C6   180.00   0.0  0
 S95  CONST_27  H5  C1  C2  C6   180.00   0.0  0
 S95  CONST_28  H3  C8  C7  C6   180.00   0.0  0
 S95  CONST_29  H2  C5  C6  C7     0.00   0.0  0
 S95  CONST_30  H4  C   C8  C7   180.00   0.0  0
 S95  CONST_31  H5  C1  C   C8   180.00   0.0  0
 S95  CONST_32  H6  C3  C2  C1     0.00   0.0  0
 S95  CONST_33  H3  C8  C   C1   180.00   0.0  0
 S95  CONST_34  H1  C4  N   C3   180.00   0.0  0
 S95  CONST_35  H5  C1  C2  C3     0.00   0.0  0
 S95  CONST_36  H2  C5  C4  N    180.00   0.0  0
 S95  Var_01    C6  C7  S   O2    59.29  30.0  2
 S95  Var_02    C8  C7  S   O2  -120.09  30.0  2
 S95  Var_03    O1  S   C7  C6   -60.62  30.0  2
 S95  Var_04    O   S   C7  C6   179.26  30.0  2
 S95  Var_05    O1  S   C7  C8   120.00  30.0  2
 S95  Var_06    O   S   C7  C8    -0.12  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
 S95  plan-1  C2  0.020
 S95  plan-1  C4  0.020
 S95  plan-1  C5  0.020
 S95  plan-1  C6  0.020
 S95  plan-1  C7  0.020
 S95  plan-1  C8  0.020
 S95  plan-1  C   0.020
 S95  plan-1  C1  0.020
 S95  plan-1  C3  0.020
 S95  plan-1  N   0.020
 S95  plan-1  S   0.020
 S95  plan-1  H1  0.020
 S95  plan-1  H2  0.020
 S95  plan-1  H3  0.020
 S95  plan-1  H4  0.020
 S95  plan-1  H5  0.020
 S95  plan-1  H6  0.020

