# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:14:29 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-(phenylamino)ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCNc1ccccc1
#
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
 171  171  '2-(phenylamino)ethanesulfonic acid'  ligand  23  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_171
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
 171  C3'  C  CR16   0  -0.242  -3.7786   1.4761   0.0086
 171  C2'  C  CR16   0  -0.368  -2.4737   1.0014   0.0189
 171  C1'  C  CR6    0   0.396  -2.2197  -0.3790   0.0300
 171  C6'  C  CR16   0  -0.354  -3.3237  -1.2516   0.0311
 171  N    N  NH1    0  -0.707  -0.9553  -0.8839   0.0390
 171  C1   C  CH2    0  -0.246   0.2369  -0.0765   0.0337
 171  C2   C  CH2    0  -0.672   1.4623  -0.9732   0.0262
 171  S    S  S      0   1.401   3.0021  -0.0357   0.0179
 171  O1   O  OS     0  -0.766   2.9611   0.7854  -1.2081
 171  O2   O  OS     0  -0.766   2.9847   0.7709   1.2541
 171  O3   O  OS    -1  -0.761   4.0674  -1.0553   0.0023
 171  C5'  C  CR16   0  -0.244  -4.6153  -0.7602   0.0210
 171  C4'  C  CR16   0  -0.303  -4.8625   0.6102   0.0096
 171  H3'  H  HCR6   0   0.247  -3.9421   2.5468   0.0003
 171  H2'  H  HCR6   0   0.261  -1.6572   1.7111   0.0189
 171  H6'  H  HCR6   0   0.251  -3.1553  -2.3226   0.0386
 171  HN   H  HNH1   0   0.387  -0.8524  -1.8841   0.0504
 171  H11  H  HCH2   0   0.228   0.2708   0.5756   0.9134
 171  H12  H  HCH2   0   0.228   0.2612   0.5736  -0.8475
 171  H21  H  HCH2   0   0.271   1.4671  -1.6138  -0.8589
 171  H22  H  HCH2   0   0.271   1.4784  -1.6156   0.9096
 171  H5'  H  HCR6   0   0.248  -5.4419  -1.4599   0.0217
 171  H4'  H  HCR6   0   0.241  -5.8758   0.9892   0.0014

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
 171  C3'  C2'  aromatic  1.389  0.020  1.389
 171  C3'  C4'  aromatic  1.387  0.020  1.387
 171  C3'  H3'  single    0.930  0.020  1.080
 171  C2'  C1'  aromatic  1.404  0.020  1.404
 171  C2'  H2'  single    0.930  0.020  1.080
 171  C1'  C6'  aromatic  1.407  0.020  1.407
 171  C1'  N    single    1.362  0.020  1.362
 171  C6'  C5'  aromatic  1.382  0.020  1.382
 171  C6'  H6'  single    0.930  0.020  1.080
 171  N    C1   single    1.440  0.020  1.440
 171  N    HN   single    0.860  0.020  1.020
 171  C1   C2   single    1.518  0.020  1.518
 171  C1   H11  single    0.970  0.020  1.090
 171  C1   H12  single    0.970  0.020  1.090
 171  C2   S    single    1.803  0.020  1.803
 171  C2   H21  single    0.970  0.020  1.090
 171  C2   H22  single    0.970  0.020  1.090
 171  S    O1   deloc     1.476  0.020  1.476
 171  S    O2   deloc     1.476  0.020  1.476
 171  S    O3   deloc     1.475  0.020  1.475
 171  C5'  C4'  aromatic  1.393  0.020  1.393
 171  C5'  H5'  single    0.930  0.020  1.080
 171  C4'  H4'  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
 171  H3'  C3'  C4'  119.94  3.000
 171  H3'  C3'  C2'  118.67  3.000
 171  C4'  C3'  C2'  121.39  3.000
 171  H2'  C2'  C1'  120.57  3.000
 171  H2'  C2'  C3'  119.01  3.000
 171  C1'  C2'  C3'  120.42  3.000
 171  N    C1'  C6'  119.91  3.000
 171  N    C1'  C2'  122.19  3.000
 171  C6'  C1'  C2'  117.90  3.000
 171  H6'  C6'  C5'  119.76  3.000
 171  H6'  C6'  C1'  119.39  3.000
 171  C5'  C6'  C1'  120.85  3.000
 171  HN   N    C1   118.24  3.000
 171  HN   N    C1'  117.64  3.000
 171  C1   N    C1'  124.12  3.000
 171  H12  C1   H11  106.98  3.000
 171  H12  C1   C2   109.18  3.000
 171  H11  C1   C2   109.30  3.000
 171  H12  C1   N    110.74  3.000
 171  H11  C1   N    110.88  3.000
 171  C2   C1   N    109.70  3.000
 171  H22  C2   H21  108.07  3.000
 171  H22  C2   S    107.28  3.000
 171  H21  C2   S    107.30  3.000
 171  H22  C2   C1   110.80  3.000
 171  H21  C2   C1   110.72  3.000
 171  S    C2   C1   112.47  3.000
 171  O3   S    O2   113.27  3.000
 171  O3   S    O1   113.32  3.000
 171  O2   S    O1   113.03  3.000
 171  O3   S    C2   104.92  3.000
 171  O2   S    C2   105.68  3.000
 171  O1   S    C2   105.63  3.000
 171  H5'  C5'  C4'  120.02  3.000
 171  H5'  C5'  C6'  118.93  3.000
 171  C4'  C5'  C6'  121.06  3.000
 171  H4'  C4'  C5'  120.74  3.000
 171  H4'  C4'  C3'  120.87  3.000
 171  C5'  C4'  C3'  118.39  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
 171  CONST_01  C6'  C1'  C2'  C3'     0.00   0.0  0
 171  CONST_02  C6'  C5'  C4'  C3'     0.00   0.0  0
 171  CONST_03  C5'  C4'  C3'  C2'     0.00   0.0  0
 171  CONST_04  C5'  C6'  C1'  C2'     0.00   0.0  0
 171  CONST_05  C4'  C3'  C2'  C1'     0.00   0.0  0
 171  CONST_06  C4'  C5'  C6'  C1'     0.00   0.0  0
 171  CONST_07  N    C1'  C2'  C3'   180.00   0.0  0
 171  CONST_08  C5'  C6'  C1'  N     180.00   0.0  0
 171  CONST_09  H5'  C5'  C4'  C3'   180.00   0.0  0
 171  CONST_10  H4'  C4'  C3'  C2'   180.00   0.0  0
 171  CONST_11  H6'  C6'  C1'  C2'   180.00   0.0  0
 171  CONST_12  H3'  C3'  C2'  C1'   180.00   0.0  0
 171  CONST_13  H2'  C2'  C1'  C6'   180.00   0.0  0
 171  CONST_14  C1   N    C1'  C2'     0.00   0.0  0
 171  CONST_15  C1   N    C1'  C6'   180.00   0.0  0
 171  CONST_16  HN   N    C1'  C2'   180.00   0.0  0
 171  Var_01    C2   C1   N    C1'  -179.17  30.0  3
 171  Var_02    S    C2   C1   N     179.95  30.0  3
 171  Var_03    O1   S    C2   C1    -59.65  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
 171  plan-1  C3'  0.020
 171  plan-1  C2'  0.020
 171  plan-1  C1'  0.020
 171  plan-1  C6'  0.020
 171  plan-1  N    0.020
 171  plan-1  C5'  0.020
 171  plan-1  C4'  0.020
 171  plan-1  H3'  0.020
 171  plan-1  H2'  0.020
 171  plan-1  H6'  0.020
 171  plan-1  H5'  0.020
 171  plan-1  H4'  0.020
 171  plan-2  C1'  0.020
 171  plan-2  N    0.020
 171  plan-2  C1   0.020
 171  plan-2  HN   0.020

