# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:18:07 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H](C(O)=O)c1ccccc1Cl
#
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
 S2T  S2T  '(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid'  ligand  23  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S2T
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
 S2T  C10  C   C      0   0.574   2.8436   0.3255   0.6628
 S2T  C01  C   CR16   0  -0.197  -3.0881   0.5623   0.4755
 S2T  C02  C   CR16   0  -0.279  -3.1554   1.7743  -0.1909
 S2T  C03  C   CR16   0  -0.231  -2.0040   2.3234  -0.7395
 S2T  C04  C   CR16   0  -0.292  -0.7961   1.6583  -0.6163
 S2T  C05  C   CR6    0   0.167  -0.6974   0.4397   0.0579
 S2T  C06  C   CR6    0  -0.137  -1.8681  -0.0915   0.5911
 S2T  C07  C   CH1    0  -0.116   0.6314  -0.2577   0.1286
 S2T  O08  O   O2     0  -0.457   1.5934   0.7322   0.4814
 S2T  C09  C   C      0   0.399   0.9249  -0.8867  -1.2647
 S2T  O11  O   O      0  -0.464   3.1678  -0.8353   0.7164
 S2T  C12  C   CH3    0  -0.772   3.7850   1.4847   0.7989
 S2T  CL   CL  CL     0  -0.137  -1.8523  -1.6038   1.4471
 S2T  O14  O   OC    -1  -0.588   0.2616  -1.9071  -1.5060
 S2T  O15  O   O      0  -0.582   1.7376  -0.2928  -1.9872
 S2T  H3   H   HCR6   0   0.261  -2.0482   3.2665  -1.2678
 S2T  H4   H   HCR6   0   0.260   0.0939   2.0873  -1.0576
 S2T  H5   H   HCH1   0   0.253   0.6152  -1.0449   0.8839
 S2T  H6   H   HCH3   0   0.259   4.7320   1.1600   1.2214
 S2T  H7   H   HCH3   0   0.272   3.9739   1.9089  -0.1891
 S2T  H8   H   HCH3   0   0.264   3.3637   2.2764   1.4167
 S2T  H1   H   HCR6   0   0.278  -3.9790   0.1249   0.9052
 S2T  H2   H   HCR6   0   0.266  -4.1057   2.2832  -0.2823

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
 S2T  C01  C02  aromatic  1.385  0.020  1.385
 S2T  C01  C06  aromatic  1.389  0.020  1.389
 S2T  C02  C03  aromatic  1.388  0.020  1.388
 S2T  CL   C06  single    1.738  0.020  1.738
 S2T  C06  C05  aromatic  1.392  0.020  1.392
 S2T  C03  C04  aromatic  1.384  0.020  1.384
 S2T  C05  C04  aromatic  1.396  0.020  1.396
 S2T  C05  C07  single    1.502  0.020  1.502
 S2T  C07  C09  single    1.557  0.020  1.557
 S2T  C07  O08  single    1.425  0.020  1.425
 S2T  C09  O15  deloc     1.239  0.020  1.239
 S2T  C09  O14  deloc     1.241  0.020  1.241
 S2T  O08  C10  single    1.327  0.020  1.327
 S2T  C10  O11  double    1.206  0.020  1.206
 S2T  C10  C12  single    1.499  0.020  1.499
 S2T  C01  H1   single    0.930  0.020  1.080
 S2T  C02  H2   single    0.930  0.020  1.080
 S2T  C03  H3   single    0.930  0.020  1.080
 S2T  C04  H4   single    0.930  0.020  1.080
 S2T  C07  H5   single    0.970  0.020  1.090
 S2T  C12  H6   single    0.970  0.020  1.090
 S2T  C12  H7   single    0.970  0.020  1.090
 S2T  C12  H8   single    0.970  0.020  1.090

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
 S2T  C12  C10  O11  124.82  3.000
 S2T  C12  C10  O08  111.53  3.000
 S2T  O11  C10  O08  123.65  3.000
 S2T  H1   C01  C06  120.01  3.000
 S2T  H1   C01  C02  120.34  3.000
 S2T  C06  C01  C02  119.65  3.000
 S2T  H2   C02  C03  120.60  3.000
 S2T  H2   C02  C01  119.67  3.000
 S2T  C03  C02  C01  119.73  3.000
 S2T  H3   C03  C04  119.86  3.000
 S2T  H3   C03  C02  120.25  3.000
 S2T  C04  C03  C02  119.89  3.000
 S2T  H4   C04  C05  119.00  3.000
 S2T  H4   C04  C03  119.40  3.000
 S2T  C05  C04  C03  121.60  3.000
 S2T  C07  C05  C06  123.28  3.000
 S2T  C07  C05  C04  119.37  3.000
 S2T  C06  C05  C04  117.30  3.000
 S2T  CL   C06  C05  120.88  3.000
 S2T  C05  C06  C01  121.82  3.000
 S2T  CL   C06  C01  117.29  3.000
 S2T  H5   C07  C09  109.32  3.000
 S2T  H5   C07  O08  109.87  3.000
 S2T  C09  C07  O08  112.03  3.000
 S2T  H5   C07  C05  110.75  3.000
 S2T  O08  C07  C05  106.64  3.000
 S2T  C09  C07  C05  108.19  3.000
 S2T  C07  O08  C10  117.20  3.000
 S2T  O15  C09  O14  129.16  3.000
 S2T  O14  C09  C07  113.93  3.000
 S2T  O15  C09  C07  116.87  3.000
 S2T  H8   C12  H7   107.33  3.000
 S2T  H8   C12  H6   109.50  3.000
 S2T  H7   C12  H6   108.50  3.000
 S2T  H8   C12  C10  111.75  3.000
 S2T  H7   C12  C10  109.08  3.000
 S2T  H6   C12  C10  110.58  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
 S2T  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 S2T  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 S2T  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 S2T  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 S2T  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 S2T  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 S2T  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 S2T  CONST_08  CL   C06  C01  C02  180.00   0.0  0
 S2T  CONST_09  C07  C05  C04  C03  180.00   0.0  0
 S2T  CONST_10  CL   C06  C05  C04  180.00   0.0  0
 S2T  CONST_11  H3   C03  C02  C01  180.00   0.0  0
 S2T  CONST_12  H4   C04  C03  C02  180.00   0.0  0
 S2T  CONST_13  H1   C01  C02  C03  180.00   0.0  0
 S2T  CONST_14  H2   C02  C03  C04  180.00   0.0  0
 S2T  Var_01    O11  C10  O08  C07   -9.96  30.0  3
 S2T  Var_02    H6   C12  C10  O08  163.90  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
 S2T  chir_01  C07  C05  C09  O08  negativ

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
 S2T  plan-1  C01  0.020
 S2T  plan-1  C02  0.020
 S2T  plan-1  C03  0.020
 S2T  plan-1  C04  0.020
 S2T  plan-1  C05  0.020
 S2T  plan-1  C06  0.020
 S2T  plan-1  C07  0.020
 S2T  plan-1  CL   0.020
 S2T  plan-1  H3   0.020
 S2T  plan-1  H4   0.020
 S2T  plan-1  H1   0.020
 S2T  plan-1  H2   0.020
 S2T  plan-2  C07  0.020
 S2T  plan-2  C09  0.020
 S2T  plan-2  O14  0.020
 S2T  plan-2  O15  0.020
 S2T  plan-3  C10  0.020
 S2T  plan-3  O08  0.020
 S2T  plan-3  O11  0.020
 S2T  plan-3  C12  0.020

