# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:56:27 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](S)Cc1ccc(I)cc1
#
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
 ISA  ISA  '(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid'  ligand  21  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ISA
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
 ISA  I    I  I      0   0.038   0.0207  -0.2204  -3.5034
 ISA  CZ   C  CR6    0  -0.238   0.2407   0.1241  -1.4373
 ISA  CE1  C  CR16   0  -0.214  -0.6653   0.9426  -0.7802
 ISA  CD1  C  CR16   0  -0.291  -0.5102   1.1646   0.5821
 ISA  CE2  C  CR16   0  -0.211   1.2934  -0.4668  -0.7537
 ISA  CD2  C  CR16   0  -0.300   1.4297  -0.2280   0.6068
 ISA  CG   C  CR6    0   0.150   0.5357   0.5880   1.2963
 ISA  C4   C  CH2    0  -0.497   0.6902   0.8036   2.7728
 ISA  C3   C  CH1    0  -0.477   0.1238  -0.3440   3.6090
 ISA  S3   S  S2     0  -0.240  -1.6884  -0.5063   3.4104
 ISA  C2   C  C      0   0.440   0.4419  -0.2077   5.1168
 ISA  O3   O  O      0  -0.599   0.3493   0.9393   5.5929
 ISA  O2   O  OC    -1  -0.603   0.7401  -1.2542   5.7195
 ISA  HE1  H  HCR6   0   0.274  -1.4868   1.4069  -1.3087
 ISA  HD1  H  HCR6   0   0.253  -1.2198   1.8040   1.0923
 ISA  HE2  H  HCR6   0   0.275   2.0065  -1.1018  -1.2619
 ISA  HD2  H  HCR6   0   0.257   2.2570  -0.6851   1.1370
 ISA  H41  H  HCH2   0   0.249   0.2151   1.7373   3.0757
 ISA  H42  H  HCH2   0   0.251   1.7538   0.9021   3.0113
 ISA  H3   H  HCH1   0   0.271   0.5116  -1.2966   3.2402
 ISA  HS3  H  HSH1   0   0.210  -2.0108   0.6195   4.0599

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
 ISA  I    CZ   single    2.106  0.020  2.106
 ISA  CZ   CE1  aromatic  1.387  0.020  1.387
 ISA  CZ   CE2  aromatic  1.387  0.020  1.387
 ISA  CE1  CD1  aromatic  1.389  0.020  1.389
 ISA  CE1  HE1  single    0.930  0.020  1.080
 ISA  CD1  CG   aromatic  1.392  0.020  1.392
 ISA  CD1  HD1  single    0.930  0.020  1.080
 ISA  CE2  CD2  aromatic  1.388  0.020  1.388
 ISA  CE2  HE2  single    0.930  0.020  1.080
 ISA  CD2  CG   aromatic  1.393  0.020  1.393
 ISA  CD2  HD2  single    0.930  0.020  1.080
 ISA  CG   C4   single    1.500  0.020  1.500
 ISA  C4   C3   single    1.529  0.020  1.529
 ISA  C4   H41  single    0.970  0.020  1.090
 ISA  C4   H42  single    0.970  0.020  1.090
 ISA  C3   S3   single    1.830  0.020  1.830
 ISA  C3   C2   single    1.547  0.020  1.547
 ISA  C3   H3   single    0.970  0.020  1.090
 ISA  S3   HS3  single    1.200  0.020  1.300
 ISA  C2   O3   deloc     1.245  0.020  1.245
 ISA  C2   O2   deloc     1.244  0.020  1.244

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
 ISA  CE2  CZ   CE1  120.91  3.000
 ISA  CE2  CZ   I    119.54  3.000
 ISA  CE1  CZ   I    119.55  3.000
 ISA  HE1  CE1  CD1  119.71  3.000
 ISA  HE1  CE1  CZ   121.20  3.000
 ISA  CD1  CE1  CZ   119.09  3.000
 ISA  HD1  CD1  CG   119.69  3.000
 ISA  HD1  CD1  CE1  118.90  3.000
 ISA  CG   CD1  CE1  121.40  3.000
 ISA  HE2  CE2  CD2  119.79  3.000
 ISA  HE2  CE2  CZ   121.25  3.000
 ISA  CD2  CE2  CZ   118.96  3.000
 ISA  HD2  CD2  CG   119.66  3.000
 ISA  HD2  CD2  CE2  118.81  3.000
 ISA  CG   CD2  CE2  121.53  3.000
 ISA  C4   CG   CD2  120.35  3.000
 ISA  C4   CG   CD1  121.53  3.000
 ISA  CD2  CG   CD1  118.10  3.000
 ISA  H42  C4   H41  106.61  3.000
 ISA  H42  C4   C3   107.96  3.000
 ISA  H41  C4   C3   109.23  3.000
 ISA  H42  C4   CG   109.12  3.000
 ISA  H41  C4   CG   110.59  3.000
 ISA  C3   C4   CG   113.10  3.000
 ISA  H3   C3   C2   109.44  3.000
 ISA  H3   C3   S3   103.74  3.000
 ISA  C2   C3   S3   108.49  3.000
 ISA  H3   C3   C4   109.78  3.000
 ISA  C2   C3   C4   113.00  3.000
 ISA  S3   C3   C4   111.96  3.000
 ISA  HS3  S3   C3    96.39  3.000
 ISA  O2   C2   O3   127.40  3.000
 ISA  O2   C2   C3   116.58  3.000
 ISA  O3   C2   C3   116.01  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
 ISA  CONST_01  CG   CD1  CE1  CZ     0.00   0.0  0
 ISA  CONST_02  CG   CD2  CE2  CZ     0.00   0.0  0
 ISA  CONST_03  CD2  CE2  CZ   CE1    0.00   0.0  0
 ISA  CONST_04  CD2  CG   CD1  CE1    0.00   0.0  0
 ISA  CONST_05  CE2  CZ   CE1  CD1    0.00   0.0  0
 ISA  CONST_06  CE2  CD2  CG   CD1    0.00   0.0  0
 ISA  CONST_07  CD1  CE1  CZ   I    180.00   0.0  0
 ISA  CONST_08  CD2  CE2  CZ   I    180.00   0.0  0
 ISA  CONST_09  C4   CG   CD1  CE1  180.00   0.0  0
 ISA  CONST_10  C4   CG   CD2  CE2  180.00   0.0  0
 ISA  CONST_11  HD1  CD1  CE1  CZ   180.00   0.0  0
 ISA  CONST_12  HD2  CD2  CE2  CZ   180.00   0.0  0
 ISA  CONST_13  HE2  CE2  CZ   CE1  180.00   0.0  0
 ISA  CONST_14  HE1  CE1  CZ   CE2  180.00   0.0  0
 ISA  Var_01    C3   C4   CG   CD1   97.93  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ISA  chir_01  C3  C4  S3  C2  positiv

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
 ISA  plan-1  I    0.020
 ISA  plan-1  CZ   0.020
 ISA  plan-1  CE1  0.020
 ISA  plan-1  CD1  0.020
 ISA  plan-1  CE2  0.020
 ISA  plan-1  CD2  0.020
 ISA  plan-1  CG   0.020
 ISA  plan-1  C4   0.020
 ISA  plan-1  HE1  0.020
 ISA  plan-1  HD1  0.020
 ISA  plan-1  HE2  0.020
 ISA  plan-1  HD2  0.020
 ISA  plan-2  C3   0.020
 ISA  plan-2  C2   0.020
 ISA  plan-2  O3   0.020
 ISA  plan-2  O2   0.020

