# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:38:15 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)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
 3M8  3M8  '2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid'  ligand  24  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3M8
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
 3M8  OAQ  O  OS    -1  -0.755  -5.2389  -1.0647  -0.0339
 3M8  SAN  S  S      0   1.405  -4.1538  -0.0677  -0.0241
 3M8  OAO  O  OS     0  -0.761  -4.0910   0.7484  -1.2515
 3M8  OAP  O  OS     0  -0.761  -4.1046   0.7380   1.2107
 3M8  CAM  C  CH2    0  -0.633  -2.6309  -1.0441  -0.0203
 3M8  CAL  C  CH2    0  -0.587  -1.4080  -0.1459   0.0104
 3M8  SAK  S  S2     0   0.096   0.0570  -1.2146  -0.0146
 3M8  CAB  C  C      0  -0.046   1.3898  -0.0848   0.0377
 3M8  CAC  C  C1     0  -0.381   1.2373   1.2890   0.0933
 3M8  CAD  C  C      0   0.437   2.3590   2.1216   0.1328
 3M8  OAI  O  OH1    0  -0.604   2.1329   3.4326   0.1846
 3M8  CAE  C  C1     0  -0.557   3.6494   1.5917   0.1162
 3M8  CAF  C  C      0   0.605   3.7771   0.2264   0.0609
 3M8  FAH  F  F      0  -0.283   4.9931  -0.3131   0.0445
 3M8  CAA  C  C      0  -0.219   2.6885  -0.6369   0.0206
 3M8  CAG  C  CSP    0   0.039   2.9055  -2.0356  -0.0359
 3M8  NAJ  N  NS     0  -0.242   3.0742  -3.1756  -0.0828
 3M8  H1   H  HCH2   0   0.281  -2.6636  -1.6973   0.8534
 3M8  H2   H  HCH2   0   0.280  -2.6436  -1.6683  -0.9157
 3M8  H3   H  HCH2   0   0.294  -1.3933   0.5094  -0.8603
 3M8  H4   H  HCH2   0   0.294  -1.4029   0.4568   0.9183
 3M8  H5   H  H      0   0.295   0.2590   1.7480   0.1077
 3M8  H6   H  HOH1   0   0.489   2.9584   3.9315   0.2080
 3M8  H7   H  H      0   0.312   4.5277   2.2240   0.1458

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
 3M8  NAJ  CAG  triple    1.153  0.020  1.153
 3M8  CAG  CAA  single    1.416  0.020  1.416
 3M8  FAH  CAF  single    1.330  0.020  1.330
 3M8  CAA  CAF  aromatic  1.390  0.020  1.390
 3M8  CAA  CAB  aromatic  1.411  0.020  1.411
 3M8  CAF  CAE  aromatic  1.372  0.020  1.372
 3M8  SAK  CAB  single    1.748  0.020  1.748
 3M8  SAK  CAL  single    1.814  0.020  1.814
 3M8  CAB  CAC  aromatic  1.383  0.020  1.383
 3M8  CAE  CAD  aromatic  1.395  0.020  1.395
 3M8  CAC  CAD  aromatic  1.398  0.020  1.398
 3M8  CAD  OAI  single    1.331  0.020  1.331
 3M8  CAL  CAM  single    1.518  0.020  1.518
 3M8  CAM  SAN  single    1.809  0.020  1.809
 3M8  SAN  OAP  deloc     1.475  0.020  1.475
 3M8  SAN  OAO  deloc     1.475  0.020  1.475
 3M8  SAN  OAQ  deloc     1.474  0.020  1.474
 3M8  CAM  H1   single    0.970  0.020  1.090
 3M8  CAM  H2   single    0.970  0.020  1.090
 3M8  CAL  H3   single    0.970  0.020  1.090
 3M8  CAL  H4   single    0.970  0.020  1.090
 3M8  CAC  H5   single    0.930  0.020  1.080
 3M8  OAI  H6   single    0.850  0.020  0.980
 3M8  CAE  H7   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
 3M8  CAM  SAN  OAP  105.37  3.000
 3M8  OAP  SAN  OAO  113.13  3.000
 3M8  CAM  SAN  OAO  105.34  3.000
 3M8  OAO  SAN  OAQ  113.59  3.000
 3M8  OAP  SAN  OAQ  113.55  3.000
 3M8  CAM  SAN  OAQ  104.76  3.000
 3M8  H2   CAM  H1   108.30  3.000
 3M8  H2   CAM  CAL  111.37  3.000
 3M8  H1   CAM  CAL  111.23  3.000
 3M8  H2   CAM  SAN  107.29  3.000
 3M8  H1   CAM  SAN  107.43  3.000
 3M8  CAL  CAM  SAN  111.03  3.000
 3M8  H4   CAL  H3   109.45  3.000
 3M8  H4   CAL  SAK  109.49  3.000
 3M8  H3   CAL  SAK  109.41  3.000
 3M8  H4   CAL  CAM  110.37  3.000
 3M8  H3   CAL  CAM  110.52  3.000
 3M8  SAK  CAL  CAM  107.57  3.000
 3M8  CAB  SAK  CAL  103.57  3.000
 3M8  CAA  CAB  CAC  119.37  3.000
 3M8  CAC  CAB  SAK  123.99  3.000
 3M8  CAA  CAB  SAK  116.64  3.000
 3M8  H5   CAC  CAD  118.24  3.000
 3M8  H5   CAC  CAB  121.48  3.000
 3M8  CAD  CAC  CAB  120.28  3.000
 3M8  CAE  CAD  OAI  122.12  3.000
 3M8  OAI  CAD  CAC  116.83  3.000
 3M8  CAE  CAD  CAC  121.05  3.000
 3M8  H6   OAI  CAD  111.40  3.000
 3M8  H7   CAE  CAF  120.44  3.000
 3M8  H7   CAE  CAD  121.88  3.000
 3M8  CAF  CAE  CAD  117.68  3.000
 3M8  CAA  CAF  FAH  117.62  3.000
 3M8  CAA  CAF  CAE  123.11  3.000
 3M8  FAH  CAF  CAE  119.27  3.000
 3M8  CAG  CAA  CAF  119.63  3.000
 3M8  CAF  CAA  CAB  118.51  3.000
 3M8  CAG  CAA  CAB  121.86  3.000
 3M8  NAJ  CAG  CAA  180.00  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
 3M8  CONST_01  CAE  CAF  CAA  CAB     0.00   0.0  0
 3M8  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 3M8  CONST_03  CAF  CAA  CAB  CAC     0.00   0.0  0
 3M8  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 3M8  CONST_05  CAA  CAF  CAE  CAD     0.00   0.0  0
 3M8  CONST_06  CAA  CAB  CAC  CAD     0.00   0.0  0
 3M8  CONST_07  CAF  CAA  CAB  SAK   180.00   0.0  0
 3M8  CONST_08  CAD  CAC  CAB  SAK   180.00   0.0  0
 3M8  CONST_09  FAH  CAF  CAA  CAB   180.00   0.0  0
 3M8  CONST_10  OAI  CAD  CAC  CAB   180.00   0.0  0
 3M8  CONST_11  CAG  CAA  CAB  CAC   180.00   0.0  0
 3M8  CONST_12  FAH  CAF  CAE  CAD   180.00   0.0  0
 3M8  CONST_13  CAF  CAE  CAD  OAI   180.00   0.0  0
 3M8  CONST_14  CAG  CAA  CAF  CAE   180.00   0.0  0
 3M8  CONST_15  H7   CAE  CAD  CAC   180.00   0.0  0
 3M8  CONST_16  H5   CAC  CAD  CAE   180.00   0.0  0
 3M8  Var_01    CAA  CAB  SAK  CAL  -179.59  30.0  2
 3M8  Var_02    H3   CAL  SAK  CAB    60.39  30.0  3
 3M8  Var_03    CAL  CAM  SAN  OAQ  -179.16  30.0  3
 3M8  Var_04    SAK  CAL  CAM  SAN  -179.12  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
 3M8  plan-1  SAK  0.020
 3M8  plan-1  CAB  0.020
 3M8  plan-1  CAC  0.020
 3M8  plan-1  CAD  0.020
 3M8  plan-1  OAI  0.020
 3M8  plan-1  CAE  0.020
 3M8  plan-1  CAF  0.020
 3M8  plan-1  FAH  0.020
 3M8  plan-1  CAA  0.020
 3M8  plan-1  CAG  0.020
 3M8  plan-1  NAJ  0.020
 3M8  plan-1  H5   0.020
 3M8  plan-1  H7   0.020

