# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 12:39:38 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: aminoethanethioic S-acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(S)=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
 GL3  GL3  'aminoethanethioic S-acid '  L-peptide  10  5  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GL3
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
 GL3  CA   C  CH2   0  -0.373  32.3759  84.6049  58.8513
 GL3  N    N  NH2   0  -0.787  31.5822  85.4544  59.7033
 GL3  C    C  C     0   0.232  32.2472  83.1467  59.2347
 GL3  O    O  O     0  -0.354  31.5451  82.7175  60.1043
 GL3  S    S  S2    0  -0.214  33.2960  82.1057  58.2237
 GL3  HA1  H  HCH2  0   0.280  32.0224  84.6926  57.8197
 GL3  HA2  H  HCH2  0   0.250  33.4492  84.8421  58.8166
 GL3  H    H  HNH2  0   0.362  31.5246  86.3749  59.2898
 GL3  H2   H  HNH2  0   0.352  32.0363  85.5723  60.5993
 GL3  HS   H  HSH1  0   0.253  32.9250  80.9429  58.7725

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
 GL3  CA  N    single  1.451  0.016  1.451
 GL3  CA  C    single  1.516  0.018  1.516
 GL3  CA  HA1  single  0.970  0.020  1.090
 GL3  CA  HA2  single  0.970  0.020  1.090
 GL3  N   H    single  0.860  0.020  0.860
 GL3  N   H2   single  0.890  0.020  1.040
 GL3  C   O    double  1.231  0.020  1.231
 GL3  C   S    single  1.790  0.020  1.790
 GL3  S   HS   single  1.200  0.020  1.300

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
 GL3  HA2  CA  HA1  105.57  3.000
 GL3  HA2  CA  C    107.38  3.000
 GL3  HA1  CA  C    106.78  3.000
 GL3  HA2  CA  N    115.40  3.000
 GL3  HA1  CA  N    109.40  3.000
 GL3  C    CA  N    113.30  2.900
 GL3  H2   N   H    106.37  3.000
 GL3  H2   N   CA   110.19  3.000
 GL3  H    N   CA   114.00  3.000
 GL3  S    C   O    123.04  3.000
 GL3  S    C   CA   111.56  3.000
 GL3  O    C   CA   120.80  2.100
 GL3  HS   S   C     96.38  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
 GL3  Var_01  O  C  CA  N     2.41  30.0  3
 GL3  Var_02  H  N  CA  C  -167.01  30.0  3

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
 GL3  plan-1  CA  0.020
 GL3  plan-1  C   0.020
 GL3  plan-1  O   0.020
 GL3  plan-1  S   0.020

