# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 13:36:44 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-[[(2S)-2-sulfanylpropanoyl]amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](S)C(=O)NCC(O)=O
#
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
 WJZ  WJZ  '2-[[(2S)-2-sulfanylpropanoyl]amino]ethanoic acid'  ligand  18  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WJZ
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
 WJZ  C01   C  CH3    0  -0.629   2.8993   1.0023   1.1118
 WJZ  N01   N  NH1    0  -0.625  -0.4644   0.1546   0.1828
 WJZ  O01   O  OC    -1  -0.609  -4.0102   0.1403  -0.2746
 WJZ  S01   S  S2     0  -0.213   2.6887  -1.1969  -0.5808
 WJZ  C02   C  CH1    0  -0.510   1.9086  -0.0141   0.5753
 WJZ  O02   O  O      0  -0.600  -2.6356  -1.1242   0.9505
 WJZ  C03   C  C      0   0.587   0.7329   0.6493  -0.1263
 WJZ  O03   O  O      0  -0.507   0.9046   1.5686  -0.9184
 WJZ  C04   C  CH2    0  -0.411  -1.7029   0.6096  -0.3944
 WJZ  C05   C  C      0   0.400  -2.8947  -0.2056   0.1494
 WJZ  H01   H  HCH3   0   0.235   3.3258   1.6025   0.3095
 WJZ  H01A  H  HCH3   0   0.241   2.4094   1.6771   1.8162
 WJZ  H01B  H  HCH3   0   0.245   3.7115   0.5002   1.6347
 WJZ  HN01  H  HNH1   0   0.388  -0.5585  -0.6149   0.8307
 WJZ  HS01  H  HSH1   0   0.222   3.0909  -0.2962  -1.4866
 WJZ  H02   H  HCH1   0   0.302   1.5532  -0.6459   1.3920
 WJZ  H04   H  HCH2   0   0.242  -1.8660   1.6693  -0.1756
 WJZ  H04A  H  HCH2   0   0.242  -1.6803   0.5197  -1.4851

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
 WJZ  C02  C01   single  1.517  0.020  1.517
 WJZ  C01  H01   single  0.970  0.020  1.090
 WJZ  C01  H01A  single  0.970  0.020  1.090
 WJZ  C01  H01B  single  0.970  0.020  1.090
 WJZ  N01  C03   single  1.332  0.020  1.332
 WJZ  N01  C04   single  1.440  0.020  1.440
 WJZ  N01  HN01  single  0.860  0.020  1.020
 WJZ  C05  O01   deloc   1.243  0.020  1.243
 WJZ  C02  S01   single  1.829  0.020  1.829
 WJZ  S01  HS01  single  1.200  0.020  1.300
 WJZ  C03  C02   single  1.521  0.020  1.521
 WJZ  C02  H02   single  0.970  0.020  1.090
 WJZ  O02  C05   deloc   1.246  0.020  1.246
 WJZ  O03  C03   double  1.226  0.020  1.226
 WJZ  C05  C04   single  1.543  0.020  1.543
 WJZ  C04  H04   single  0.970  0.020  1.090
 WJZ  C04  H04A  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
 WJZ  H01B  C01  H01A  108.06  3.000
 WJZ  H01B  C01  H01   108.41  3.000
 WJZ  H01A  C01  H01   108.09  3.000
 WJZ  H01B  C01  C02   110.36  3.000
 WJZ  H01A  C01  C02   110.44  3.000
 WJZ  H01   C01  C02   111.37  3.000
 WJZ  HN01  N01  C04   114.68  3.000
 WJZ  HN01  N01  C03   121.03  3.000
 WJZ  C04   N01  C03   124.24  3.000
 WJZ  HS01  S01  C02    96.94  3.000
 WJZ  H02   C02  C03   110.22  3.000
 WJZ  H02   C02  S01   103.74  3.000
 WJZ  C03   C02  S01   108.67  3.000
 WJZ  H02   C02  C01   109.61  3.000
 WJZ  C03   C02  C01   112.06  3.000
 WJZ  S01   C02  C01   112.23  3.000
 WJZ  O03   C03  C02   121.12  3.000
 WJZ  O03   C03  N01   123.68  3.000
 WJZ  C02   C03  N01   115.20  3.000
 WJZ  H04A  C04  H04   106.38  3.000
 WJZ  H04A  C04  C05   108.89  3.000
 WJZ  H04   C04  C05   109.03  3.000
 WJZ  H04A  C04  N01   110.83  3.000
 WJZ  H04   C04  N01   110.73  3.000
 WJZ  C05   C04  N01   110.86  3.000
 WJZ  C04   C05  O02   117.09  3.000
 WJZ  C04   C05  O01   115.22  3.000
 WJZ  O02   C05  O01   127.69  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
 WJZ  CONST_01  C04   N01  C03  C02  180.00   0.0  0
 WJZ  CONST_02  C04   N01  C03  O03    0.00   0.0  0
 WJZ  CONST_03  HN01  N01  C03  C02    0.00   0.0  0
 WJZ  Var_01    O01   C05  C04  N01  178.48  30.0  2
 WJZ  Var_02    C05   C04  N01  C03  178.16  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
 WJZ  chir_01  C02  C01  S01  C03  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
 WJZ  plan-1  N01   0.020
 WJZ  plan-1  C02   0.020
 WJZ  plan-1  C03   0.020
 WJZ  plan-1  O03   0.020
 WJZ  plan-1  C04   0.020
 WJZ  plan-1  HN01  0.020
 WJZ  plan-2  O01   0.020
 WJZ  plan-2  O02   0.020
 WJZ  plan-2  C04   0.020
 WJZ  plan-2  C05   0.020

