# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:23:22 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 2-aminoethanethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCS
#
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
 DHL  DHL  '2-aminoethanethiol       '  L-peptide  11  4  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DHL
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
 DHL  N    N  NH2   0  -0.796  -0.1110  -0.0226   2.4142
 DHL  CA   C  CH2   0  -0.272   0.4932   0.0134   1.0925
 DHL  CB   C  CH2   0  -0.546  -0.5973  -0.0095   0.0327
 DHL  SG   S  S2    0  -0.268   0.1793   0.0420  -1.6177
 DHL  HN1  H  HNH2  0   0.343  -0.5254   0.8776   2.6207
 DHL  HN2  H  HNH2  0   0.353   0.6116  -0.1576   3.1093
 DHL  HA2  H  HCH2  0   0.206   1.1427   0.8839   0.9250
 DHL  HA3  H  HCH2  0   0.231   1.1219  -0.8721   0.9762
 DHL  HB2  H  HCH2  0   0.264  -1.1939  -0.9159   0.1301
 DHL  HB3  H  HCH2  0   0.262  -1.2560   0.8525   0.1451
 DHL  HS   H  HSH1  0   0.224  -0.9419  -0.0337  -2.3414

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
 DHL  N   CA   single  1.458  0.019  1.458
 DHL  N   HN1  single  0.890  0.020  1.040
 DHL  N   HN2  single  0.890  0.020  1.040
 DHL  CA  CB   single  1.521  0.033  1.521
 DHL  CA  HA2  single  0.970  0.020  1.090
 DHL  CA  HA3  single  0.970  0.020  1.090
 DHL  CB  SG   single  1.825  0.020  1.825
 DHL  CB  HB2  single  0.970  0.020  1.090
 DHL  CB  HB3  single  0.970  0.020  1.090
 DHL  SG  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
 DHL  HN2  N   HN1  105.71  3.000
 DHL  HN2  N   CA   109.34  3.000
 DHL  HN1  N   CA   109.48  3.000
 DHL  HA3  CA  HA2  106.61  3.000
 DHL  HA3  CA  CB   109.05  3.000
 DHL  HA2  CA  CB   109.24  3.000
 DHL  HA3  CA  N    108.41  3.000
 DHL  HA2  CA  N    113.82  3.000
 DHL  CB   CA  N    110.40  1.500
 DHL  HB3  CB  HB2  108.52  3.000
 DHL  HB3  CB  SG   109.14  3.000
 DHL  HB2  CB  SG   109.72  3.000
 DHL  HB3  CB  CA   110.45  3.000
 DHL  HB2  CB  CA   110.06  3.000
 DHL  SG   CB  CA   108.95  3.000
 DHL  HS   SG  CB    97.53  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
 DHL  Var_01  SG   CB  CA  N   179.81  30.0  3
 DHL  Var_02  HN1  N   CA  CB  -73.67  30.0  3

