# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:45:24 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 4-sulfanylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCS
#
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
 H00  H00  '4-sulfanylbutanoic acid  '  ligand  14  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H00
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
 H00  CA   C  CH2    0  -0.577  -0.9218  -0.7448   0.0068
 H00  CB   C  CH2    0  -0.407   0.3471   0.0935   0.0081
 H00  CG   C  CH2    0  -0.546   1.5903  -0.7836   0.0361
 H00  SD   S  S2     0  -0.266   3.0759   0.2786   0.0347
 H00  C    C  C      0   0.413  -2.2418   0.0491  -0.0175
 H00  O    O  O      0  -0.607  -2.1727   1.2920  -0.0813
 H00  HA1  H  HCH2   0   0.224  -0.9150  -1.4216  -0.8556
 H00  HA2  H  HCH2   0   0.222  -0.9321  -1.4017   0.8841
 H00  HB1  H  HCH2   0   0.222   0.3721   0.7332  -0.8772
 H00  HB2  H  HCH2   0   0.221   0.3534   0.7602   0.8739
 H00  HG1  H  HCH2   0   0.258   1.5984  -1.4086   0.9298
 H00  HG2  H  HCH2   0   0.257   1.6169  -1.4390  -0.8353
 H00  H1   H  HSH1   0   0.218   4.0005  -0.6862   0.0906
 H00  OXT  O  OC    -1  -0.631  -3.2865  -0.6335   0.0271

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
 H00  CA  C    single  1.541  0.020  1.541
 H00  CA  CB   single  1.521  0.020  1.521
 H00  C   O    deloc   1.246  0.020  1.246
 H00  CB  CG   single  1.522  0.020  1.522
 H00  CG  SD   single  1.826  0.020  1.826
 H00  CA  HA1  single  0.970  0.020  1.090
 H00  CA  HA2  single  0.970  0.020  1.090
 H00  CB  HB1  single  0.970  0.020  1.090
 H00  CB  HB2  single  0.970  0.020  1.090
 H00  CG  HG1  single  0.970  0.020  1.090
 H00  CG  HG2  single  0.970  0.020  1.090
 H00  SD  H1   single  1.200  0.020  1.300
 H00  C   OXT  deloc   1.249  0.020  1.249

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
 H00  HA2  CA  HA1  105.05  3.000
 H00  HA2  CA  C    108.27  3.000
 H00  HA1  CA  C    108.12  3.000
 H00  HA2  CA  CB   109.72  3.000
 H00  HA1  CA  CB   109.62  3.000
 H00  C    CA  CB   115.52  3.000
 H00  HB2  CB  HB1  106.53  3.000
 H00  HB2  CB  CG   109.41  3.000
 H00  HB1  CB  CG   109.50  3.000
 H00  HB2  CB  CA   109.99  3.000
 H00  HB1  CB  CA   109.95  3.000
 H00  CG   CB  CA   111.34  3.000
 H00  HG2  CG  HG1  108.07  3.000
 H00  HG2  CG  SD   109.21  3.000
 H00  HG1  CG  SD   109.14  3.000
 H00  HG2  CG  CB   110.58  3.000
 H00  HG1  CG  CB   110.58  3.000
 H00  SD   CG  CB   109.23  3.000
 H00  H1   SD  CG    98.21  3.000
 H00  OXT  C   O    126.39  3.000
 H00  OXT  C   CA   115.76  3.000
 H00  O    C   CA   117.85  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
 H00  Var_01  SD  CG  CB  CA  179.94  30.0  3
 H00  Var_02  O   C   CA  CB    2.46  30.0  3
 H00  Var_03  C   CA  CB  CG  179.86  30.0  1

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
 H00  plan-1  CA   0.020
 H00  plan-1  C    0.020
 H00  plan-1  O    0.020
 H00  plan-1  OXT  0.020

