# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:08:44 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: S-(2-hydroxyethyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSCCO)C(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
 CS0  CS0  S-(2-hydroxyethyl)-L-cysteine  L-peptide  20  10  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CS0
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
 CS0  N    N  NH2    0  -0.794   1.6637   1.7712  -0.0815
 CS0  CA   C  CH1    0  -0.214   1.6381   0.4076   0.4108
 CS0  C    C  C      0   0.411   2.8784  -0.3900  -0.0733
 CS0  O    O  O      0  -0.598   3.4915   0.0569  -1.0604
 CS0  CB   C  CH2    0  -0.543   0.3927  -0.3889  -0.0040
 CS0  SG   S  S2     0  -0.061  -1.0997   0.3529   0.7264
 CS0  C1   C  CH2    0  -0.565  -2.3798  -0.4276  -0.2952
 CS0  C2   C  CH2    0  -0.139  -3.7443   0.0619   0.1540
 CS0  O2   O  OH1    0  -0.670  -4.7128  -0.5577  -0.6614
 CS0  HN   H  HNH2   0   0.329   1.9331   1.7475  -1.0570
 CS0  HNA  H  HNH2   0   0.330   0.7346   2.1735  -0.0405
 CS0  HA   H  HCH1   0   0.218   1.6705   0.4240   1.5068
 CS0  OXT  O  OC    -1  -0.613   3.1277  -1.4362   0.5556
 CS0  HB   H  HCH2   0   0.255   0.2890  -0.3749  -1.0926
 CS0  HBA  H  HCH2   0   0.261   0.4735  -1.4258   0.3222
 CS0  H1   H  HCH2   0   0.265  -2.2088  -0.1708  -1.3426
 CS0  H1A  H  HCH2   0   0.264  -2.3139  -1.5123  -0.1912
 CS0  H2   H  HCH2   0   0.204  -3.8884  -0.1847   1.2132
 CS0  H2A  H  HCH2   0   0.203  -3.7838   1.1553   0.0694
 CS0  HO2  H  HOH1   0   0.457  -5.5804  -0.2564  -0.3770

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
 CS0  N   CA   single  1.458  0.019  1.458
 CS0  CA  C    single  1.525  0.021  1.525
 CS0  CA  CB   single  1.530  0.020  1.530
 CS0  C   O    deloc   1.231  0.020  1.231
 CS0  CB  SG   single  1.820  0.020  1.820
 CS0  SG  C1   single  1.814  0.020  1.814
 CS0  C1  C2   single  1.518  0.020  1.518
 CS0  C2  O2   single  1.410  0.020  1.410
 CS0  N   HN   single  0.890  0.020  1.040
 CS0  N   HNA  single  0.890  0.020  1.040
 CS0  CA  HA   single  0.970  0.020  0.970
 CS0  C   OXT  deloc   1.246  0.020  1.246
 CS0  CB  HB   single  0.970  0.020  1.090
 CS0  CB  HBA  single  0.970  0.020  1.090
 CS0  C1  H1   single  0.970  0.020  1.090
 CS0  C1  H1A  single  0.970  0.020  1.090
 CS0  C2  H2   single  0.970  0.020  1.090
 CS0  C2  H2A  single  0.970  0.020  1.090
 CS0  O2  HO2  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
 CS0  HNA  N   HN  107.00  3.000
 CS0  HNA  N   CA  110.09  3.000
 CS0  HN   N   CA  108.05  3.000
 CS0  HA   CA  CB  109.00  3.000
 CS0  HA   CA  C   109.00  3.000
 CS0  CB   CA  C   110.10  1.900
 CS0  HA   CA  N   110.00  3.000
 CS0  CB   CA  N   110.50  1.700
 CS0  C    CA  N   111.00  2.800
 CS0  OXT  C   O   127.10  3.000
 CS0  OXT  C   CA  115.72  3.000
 CS0  O    C   CA  120.80  1.700
 CS0  HBA  CB  HB  108.48  3.000
 CS0  HBA  CB  SG  109.18  3.000
 CS0  HB   CB  SG  108.46  3.000
 CS0  HBA  CB  CA  110.64  3.000
 CS0  HB   CB  CA  109.83  3.000
 CS0  SG   CB  CA  110.20  3.000
 CS0  C1   SG  CB  100.22  3.000
 CS0  H1A  C1  H1  108.39  3.000
 CS0  H1A  C1  C2  110.28  3.000
 CS0  H1   C1  C2  110.42  3.000
 CS0  H1A  C1  SG  109.34  3.000
 CS0  H1   C1  SG  109.18  3.000
 CS0  C2   C1  SG  109.21  3.000
 CS0  H2A  C2  H2  107.08  3.000
 CS0  H2A  C2  O2  111.64  3.000
 CS0  H2   C2  O2  111.68  3.000
 CS0  H2A  C2  C1  109.32  3.000
 CS0  H2   C2  C1  109.35  3.000
 CS0  O2   C2  C1  107.74  3.000
 CS0  HO2  O2  C2  108.13  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
 CS0  Var_01  C2  C1  SG  CB  179.98  30.0  3
 CS0  Var_02  O2  C2  C1  SG  179.76  30.0  3
 CS0  Var_03  HB  CB  SG  C1   43.42  30.0  1

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
 CS0  chir_01  CA  N  C  CB  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
 CS0  plan-1  CA   0.020
 CS0  plan-1  C    0.020
 CS0  plan-1  O    0.020
 CS0  plan-1  OXT  0.020

