# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:36:12 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N[C@H](C(O)=O)c1cccc(Cl)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
 3ER  3ER  '(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid'  ligand  26  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ER
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
 3ER  C1   C   CR16  0  -0.305  -1.3478   1.0516  -1.6885
 3ER  C2   C   CR16  0  -0.244  -2.6872   0.8741  -2.0071
 3ER  C3   C   CR16  0  -0.221  -3.5405   0.2245  -1.1290
 3ER  C13  C   CH3   0  -0.792   3.9314   0.0860   0.4736
 3ER  C4   C   CR6   0  -0.024  -3.0295  -0.2426   0.0730
 3ER  C5   C   CR16  0  -0.248  -1.6967  -0.0731   0.4068
 3ER  C6   C   CR6   0   0.183  -0.8490   0.5787  -0.4830
 3ER  C7   C   CH1   0  -0.342   0.6131   0.7626  -0.1337
 3ER  N8   N   NC1   0  -0.721   1.2550  -0.5100   0.1052
 3ER  C9   C   C     0   0.562   0.7570   1.7040   1.0585
 3ER  O11  O   O     0  -0.420   1.2963   1.4055   2.0909
 3ER  S12  S   S     0   1.341   2.7589  -0.8422  -0.4860
 3ER  O14  O   OS    0  -0.664   2.7903  -0.3395  -1.8508
 3ER  O15  O   OS    0  -0.662   2.9802  -2.2550  -0.2296
 3ER  CL1  CL  CL    0  -0.120  -4.0807  -1.0561   1.1840
 3ER  H1   H   HCR6  0   0.270  -0.6918   1.5610  -2.3830
 3ER  H2   H   HCR6  0   0.275  -3.0717   1.2438  -2.9479
 3ER  H3   H   HCR6  0   0.285  -4.5842   0.0849  -1.3752
 3ER  H4   H   HCH3  0   0.295   3.8319  -0.1850   1.5214
 3ER  H5   H   HCH3  0   0.307   4.9269  -0.1693   0.1144
 3ER  H6   H   HCH3  0   0.288   3.7563   1.1506   0.3390
 3ER  H17  H   HCR6  0   0.281  -1.3319  -0.4466   1.3560
 3ER  H18  H   HCH1  0   0.339   1.0991   1.2433  -0.9875
 3ER  H19  H   HNC1  0   0.420   1.0813  -0.9354   1.0094
 3ER  OXT  O   OH1   0  -0.575   0.2059   2.8747   0.8026
 3ER  HXT  H   HOH1  0   0.492   0.2934   3.4683   1.5644

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
 3ER  C3   C2   aromatic  1.386  0.020  1.386
 3ER  C3   C4   aromatic  1.387  0.020  1.387
 3ER  C2   C1   aromatic  1.388  0.020  1.388
 3ER  CL1  C4   single    1.732  0.020  1.732
 3ER  C4   C5   aromatic  1.384  0.020  1.384
 3ER  C1   C6   aromatic  1.388  0.020  1.388
 3ER  C5   C6   aromatic  1.391  0.020  1.391
 3ER  C6   C7   single    1.514  0.020  1.514
 3ER  N8   C7   single    1.445  0.020  1.445
 3ER  N8   S12  single    1.650  0.020  1.650
 3ER  C7   C9   single    1.526  0.020  1.526
 3ER  O15  S12  double    1.453  0.020  1.453
 3ER  S12  O14  double    1.455  0.020  1.455
 3ER  S12  C13  single    1.777  0.020  1.777
 3ER  O11  C9   double    1.202  0.020  1.202
 3ER  C1   H1   single    0.930  0.020  1.080
 3ER  C2   H2   single    0.930  0.020  1.080
 3ER  C3   H3   single    0.930  0.020  1.080
 3ER  C13  H4   single    0.970  0.020  1.090
 3ER  C13  H5   single    0.970  0.020  1.090
 3ER  C13  H6   single    0.970  0.020  1.090
 3ER  C5   H17  single    0.930  0.020  1.080
 3ER  C7   H18  single    0.970  0.020  1.090
 3ER  N8   H19  single    0.890  0.020  1.040
 3ER  C9   OXT  single    1.319  0.020  1.319
 3ER  OXT  HXT  single    0.850  0.020  0.980

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
 3ER  H1   C1   C6   119.99  3.000
 3ER  H1   C1   C2   119.84  3.000
 3ER  C6   C1   C2   120.17  3.000
 3ER  H2   C2   C3   119.50  3.000
 3ER  H2   C2   C1   119.93  3.000
 3ER  C3   C2   C1   120.57  3.000
 3ER  H3   C3   C4   120.62  3.000
 3ER  H3   C3   C2   120.70  3.000
 3ER  C4   C3   C2   118.68  3.000
 3ER  H6   C13  H5   109.63  3.000
 3ER  H6   C13  H4   110.41  3.000
 3ER  H5   C13  H4   110.07  3.000
 3ER  H6   C13  S12  109.78  3.000
 3ER  H5   C13  S12  107.62  3.000
 3ER  H4   C13  S12  109.27  3.000
 3ER  CL1  C4   C5   119.15  3.000
 3ER  C5   C4   C3   121.49  3.000
 3ER  CL1  C4   C3   119.36  3.000
 3ER  H17  C5   C6   121.12  3.000
 3ER  H17  C5   C4   119.55  3.000
 3ER  C6   C5   C4   119.33  3.000
 3ER  C7   C6   C5   119.85  3.000
 3ER  C7   C6   C1   120.40  3.000
 3ER  C5   C6   C1   119.76  3.000
 3ER  H18  C7   C9   107.27  3.000
 3ER  H18  C7   N8   108.58  3.000
 3ER  C9   C7   N8   111.86  3.000
 3ER  H18  C7   C6   107.60  3.000
 3ER  C9   C7   C6   110.25  3.000
 3ER  N8   C7   C6   111.10  3.000
 3ER  H19  N8   S12  113.03  3.000
 3ER  H19  N8   C7   116.14  3.000
 3ER  S12  N8   C7   121.53  3.000
 3ER  OXT  C9   O11  125.05  3.000
 3ER  OXT  C9   C7   110.89  3.000
 3ER  O11  C9   C7   124.05  3.000
 3ER  O15  S12  O14  119.89  3.000
 3ER  O14  S12  N8   106.63  3.000
 3ER  O15  S12  N8   105.75  3.000
 3ER  O14  S12  C13  108.17  3.000
 3ER  O15  S12  C13  108.19  3.000
 3ER  N8   S12  C13  107.63  3.000
 3ER  HXT  OXT  C9   110.68  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
 3ER  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 3ER  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 3ER  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 3ER  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 3ER  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 3ER  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 3ER  CONST_07  CL1  C4   C3   C2   180.00   0.0  0
 3ER  CONST_08  C7   C6   C1   C2   180.00   0.0  0
 3ER  CONST_09  C7   C6   C5   C4   180.00   0.0  0
 3ER  CONST_10  CL1  C4   C5   C6   180.00   0.0  0
 3ER  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 3ER  CONST_12  H17  C5   C6   C1   180.00   0.0  0
 3ER  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 3ER  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 3ER  CONST_15  HXT  OXT  C9   C7   180.00   0.0  0
 3ER  Var_01    C7   N8   S12  C13   73.11  30.0  1
 3ER  Var_02    H4   C13  S12  N8    57.87  30.0  3

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
 3ER  chir_01  C7  C6  N8  C9  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
 3ER  plan-1  C1   0.020
 3ER  plan-1  C2   0.020
 3ER  plan-1  C3   0.020
 3ER  plan-1  C4   0.020
 3ER  plan-1  C5   0.020
 3ER  plan-1  C6   0.020
 3ER  plan-1  C7   0.020
 3ER  plan-1  CL1  0.020
 3ER  plan-1  H1   0.020
 3ER  plan-1  H2   0.020
 3ER  plan-1  H3   0.020
 3ER  plan-1  H17  0.020
 3ER  plan-2  C7   0.020
 3ER  plan-2  C9   0.020
 3ER  plan-2  O11  0.020
 3ER  plan-2  OXT  0.020
 3ER  plan-2  HXT  0.020

