# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 16:36:35 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2S)-amino(ethylsulfanyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCS[C@H](N)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
 GSC  GSC  '(2S)-amino(ethylsulfanyl)ethanoic acid'  L-peptide  16  8  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GSC
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
 GSC  N    N  NH2    0  -0.778  -19.3218  64.2372  36.4366
 GSC  CA   C  CH1    0  -0.287  -18.2013  65.0453  36.7979
 GSC  C    C  C      0   0.429  -17.9667  65.0426  38.3253
 GSC  O    O  O      0  -0.597  -18.9834  64.9362  39.0360
 GSC  S    S  S2     0  -0.101  -18.4552  66.8151  36.2615
 GSC  C1   C  CH2    0  -0.536  -16.7748  67.5001  36.3613
 GSC  C2   C  CH3    0  -0.657  -16.7380  68.8728  35.7111
 GSC  OXT  O  OC    -1  -0.598  -16.7862  65.1775  38.6977
 GSC  H    H  HNH2   0   0.344  -19.5941  64.3745  35.4724
 GSC  H2   H  HNH2   0   0.340  -20.1097  64.4609  37.0298
 GSC  HA   H  HCH1   0   0.245  -17.3048  64.7083  36.2725
 GSC  H11  H  HCH2   0   0.253  -16.4651  67.5600  37.4037
 GSC  H12  H  HCH2   0   0.247  -16.0896  66.8183  35.8534
 GSC  H21  H  HCH3   0   0.238  -15.7337  69.2922  35.7790
 GSC  H22  H  HCH3   0   0.228  -17.0104  68.8223  34.6570
 GSC  H23  H  HCH3   0   0.229  -17.4200  69.5669  36.2032

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
 GSC  N   CA   single  1.451  0.016  1.451
 GSC  N   H    single  0.860  0.020  0.860
 GSC  N   H2   single  0.890  0.020  1.040
 GSC  CA  C    single  1.516  0.018  1.516
 GSC  CA  S    single  1.867  0.020  1.867
 GSC  CA  HA   single  0.970  0.020  1.090
 GSC  C   O    deloc   1.231  0.020  1.231
 GSC  C   OXT  deloc   1.245  0.020  1.245
 GSC  S   C1   single  1.817  0.020  1.817
 GSC  C1  C2   single  1.519  0.020  1.519
 GSC  C1  H11  single  0.970  0.020  1.090
 GSC  C1  H12  single  0.970  0.020  1.090
 GSC  C2  H21  single  0.970  0.020  1.090
 GSC  C2  H22  single  0.970  0.020  1.090
 GSC  C2  H23  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
 GSC  H2   N   H    108.63  3.000
 GSC  H2   N   CA   109.73  3.000
 GSC  H    N   CA   114.00  3.000
 GSC  HA   CA  S    105.42  3.000
 GSC  HA   CA  C    110.50  3.000
 GSC  S    CA  C    107.84  3.000
 GSC  HA   CA  N    110.34  3.000
 GSC  S    CA  N    110.92  3.000
 GSC  C    CA  N    113.30  2.900
 GSC  OXT  C   O    127.78  3.000
 GSC  OXT  C   CA   116.07  3.000
 GSC  O    C   CA   120.80  2.100
 GSC  C1   S   CA   102.46  3.000
 GSC  H12  C1  H11  107.53  3.000
 GSC  H12  C1  C2   110.48  3.000
 GSC  H11  C1  C2   110.67  3.000
 GSC  H12  C1  S    108.62  3.000
 GSC  H11  C1  S    109.65  3.000
 GSC  C2   C1  S    109.84  3.000
 GSC  H23  C2  H22  108.04  3.000
 GSC  H23  C2  H21  107.65  3.000
 GSC  H22  C2  H21  107.96  3.000
 GSC  H23  C2  C1   111.52  3.000
 GSC  H22  C2  C1   111.47  3.000
 GSC  H21  C2  C1   110.07  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
 GSC  Var_01  C2   C1  S   CA  169.48  30.0  3
 GSC  Var_02  H21  C2  C1  S   179.36  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
 GSC  chir_01  CA  N  C  S  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
 GSC  plan-1  CA   0.020
 GSC  plan-1  C    0.020
 GSC  plan-1  O    0.020
 GSC  plan-1  OXT  0.020

