# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:46:52 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1H-indol-3-yl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)Oc1c[nH]c2ccccc12
#
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
 IOS  IOS  '1H-indol-3-yl hydrogen sulfate'  ligand  20  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IOS
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
 IOS  O1  O  OC2    0  -0.615   8.2727  -5.8474   1.8658
 IOS  N1  N  NR15   0  -0.686   5.2676  -7.7214   1.7821
 IOS  C1  C  CR15   0  -0.089   6.1844  -6.9020   1.1845
 IOS  C2  C  CR5    0   0.159   7.1979  -6.6593   2.0671
 IOS  C3  C  CR56   0  -0.006   6.9067  -7.3696   3.2700
 IOS  C4  C  CR16   0  -0.326   7.5535  -7.5145   4.5021
 IOS  C5  C  CR16   0  -0.275   6.9597  -8.2949   5.4728
 IOS  C6  C  CR16   0  -0.281   5.7327  -8.9408   5.2362
 IOS  C7  C  CR16   0  -0.305   5.0761  -8.8160   4.0279
 IOS  C8  C  CR56   0   0.348   5.6749  -8.0225   3.0488
 IOS  S   S  S      0   1.557   9.6244  -6.5568   1.1741
 IOS  O2  O  OS     0  -0.727  10.5493  -5.4286   1.2095
 IOS  O3  O  OS     0  -0.722   9.9640  -7.6701   2.0574
 IOS  O4  O  OS    -1  -0.727   9.1939  -6.9624  -0.1628
 IOS  H4  H  HCR6   0   0.241   8.5038  -7.0307   4.6859
 IOS  H5  H  HCR6   0   0.245   7.4437  -8.4190   6.4331
 IOS  H6  H  HCR6   0   0.249   5.2960  -9.5506   6.0164
 IOS  H7  H  HCR6   0   0.259   4.1319  -9.3145   3.8476
 IOS  H1  H  HNR5   0   0.411   4.4241  -8.0510   1.3441
 IOS  HA  H  HCR5   0   0.290   6.0423  -6.5458   0.1772

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
 IOS  O1  C2  single    1.362  0.020  1.362
 IOS  O1  S   single    1.676  0.020  1.676
 IOS  N1  C1  aromatic  1.367  0.020  1.367
 IOS  N1  C8  aromatic  1.364  0.020  1.364
 IOS  N1  H1  single    0.860  0.020  1.020
 IOS  C1  C2  aromatic  1.366  0.020  1.366
 IOS  C1  HA  single    0.930  0.020  1.080
 IOS  C2  C3  aromatic  1.427  0.020  1.427
 IOS  C3  C4  aromatic  1.399  0.020  1.399
 IOS  C3  C8  aromatic  1.412  0.020  1.412
 IOS  C4  C5  aromatic  1.380  0.020  1.380
 IOS  C4  H4  single    0.930  0.020  1.080
 IOS  C5  C6  aromatic  1.407  0.020  1.407
 IOS  C5  H5  single    0.930  0.020  1.080
 IOS  C6  C7  aromatic  1.381  0.020  1.381
 IOS  C6  H6  single    0.930  0.020  1.080
 IOS  C7  C8  aromatic  1.395  0.020  1.395
 IOS  C7  H7  single    0.930  0.020  1.080
 IOS  S   O2  deloc     1.459  0.020  1.459
 IOS  S   O3  deloc     1.461  0.020  1.461
 IOS  S   O4  deloc     1.462  0.020  1.462

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
 IOS  S   O1  C2  116.43  3.000
 IOS  H1  N1  C8  125.61  3.000
 IOS  H1  N1  C1  124.64  3.000
 IOS  C8  N1  C1  109.75  3.000
 IOS  HA  C1  C2  130.02  3.000
 IOS  HA  C1  N1  121.21  3.000
 IOS  C2  C1  N1  108.77  3.000
 IOS  C3  C2  C1  107.75  3.000
 IOS  C3  C2  O1  125.62  3.000
 IOS  C1  C2  O1  126.60  3.000
 IOS  C8  C3  C4  119.58  3.000
 IOS  C8  C3  C2  106.03  3.000
 IOS  C4  C3  C2  134.39  3.000
 IOS  H4  C4  C5  120.75  3.000
 IOS  H4  C4  C3  120.62  3.000
 IOS  C5  C4  C3  118.63  3.000
 IOS  H5  C5  C6  119.11  3.000
 IOS  H5  C5  C4  119.77  3.000
 IOS  C6  C5  C4  121.12  3.000
 IOS  H6  C6  C7  119.33  3.000
 IOS  H6  C6  C5  119.31  3.000
 IOS  C7  C6  C5  121.36  3.000
 IOS  H7  C7  C8  121.27  3.000
 IOS  H7  C7  C6  121.25  3.000
 IOS  C8  C7  C6  117.48  3.000
 IOS  C7  C8  C3  121.84  3.000
 IOS  C7  C8  N1  130.47  3.000
 IOS  C3  C8  N1  107.69  3.000
 IOS  O4  S   O3  114.20  3.000
 IOS  O4  S   O2  115.05  3.000
 IOS  O3  S   O2  115.28  3.000
 IOS  O4  S   O1  104.91  3.000
 IOS  O3  S   O1  105.10  3.000
 IOS  O2  S   O1  100.02  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
 IOS  CONST_01  C3  C2  C1  N1     0.00   0.0  0
 IOS  CONST_02  C2  C3  C8  N1     0.00   0.0  0
 IOS  CONST_03  C4  C3  C8  N1   180.00   0.0  0
 IOS  CONST_04  C6  C7  C8  N1   180.00   0.0  0
 IOS  CONST_05  C3  C8  N1  C1     0.00   0.0  0
 IOS  CONST_06  C7  C8  N1  C1   180.00   0.0  0
 IOS  CONST_07  C4  C3  C2  C1   180.00   0.0  0
 IOS  CONST_08  C8  C3  C2  C1     0.00   0.0  0
 IOS  CONST_09  C8  N1  C1  C2     0.00   0.0  0
 IOS  CONST_10  C5  C4  C3  C2   180.00   0.0  0
 IOS  CONST_11  C7  C8  C3  C2   180.00   0.0  0
 IOS  CONST_12  C6  C5  C4  C3     0.00   0.0  0
 IOS  CONST_13  C6  C7  C8  C3     0.00   0.0  0
 IOS  CONST_14  C7  C8  C3  C4     0.00   0.0  0
 IOS  CONST_15  C7  C6  C5  C4     0.00   0.0  0
 IOS  CONST_16  C8  C3  C4  C5     0.00   0.0  0
 IOS  CONST_17  C8  C7  C6  C5     0.00   0.0  0
 IOS  CONST_18  N1  C1  C2  O1   180.00   0.0  0
 IOS  CONST_19  C4  C3  C2  O1     0.00   0.0  0
 IOS  CONST_20  C8  C3  C2  O1   180.00   0.0  0
 IOS  CONST_21  H7  C7  C8  N1     0.00   0.0  0
 IOS  CONST_22  H1  N1  C1  C2   180.00   0.0  0
 IOS  CONST_23  H4  C4  C3  C2     0.00   0.0  0
 IOS  CONST_24  HA  C1  C2  C3   180.00   0.0  0
 IOS  CONST_25  H5  C5  C4  C3   180.00   0.0  0
 IOS  CONST_26  H6  C6  C5  C4   180.00   0.0  0
 IOS  Var_01    O2  S   O1  C2  -176.38  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
 IOS  plan-1  O1  0.020
 IOS  plan-1  N1  0.020
 IOS  plan-1  C1  0.020
 IOS  plan-1  C2  0.020
 IOS  plan-1  C3  0.020
 IOS  plan-1  C4  0.020
 IOS  plan-1  C5  0.020
 IOS  plan-1  C6  0.020
 IOS  plan-1  C7  0.020
 IOS  plan-1  C8  0.020
 IOS  plan-1  H4  0.020
 IOS  plan-1  H5  0.020
 IOS  plan-1  H6  0.020
 IOS  plan-1  H7  0.020
 IOS  plan-1  H1  0.020
 IOS  plan-1  HA  0.020

