# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:37:35 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  15  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  -0.574  -0.9079  -0.6559  -0.0145
 H00  CB   C  CH2   0  -0.421   0.3752   0.1599  -0.0261
 H00  CG   C  CH2   0  -0.552   1.5898  -0.7559  -0.0183
 H00  SD   S  S2    0  -0.255   3.1001   0.2662  -0.0367
 H00  C    C  C     0   0.551  -2.1515   0.1897  -0.0177
 H00  O    O  O     0  -0.444  -2.1733   1.3950  -0.0055
 H00  HA1  H  HCH2  0   0.281  -0.9474  -1.3266  -0.8784
 H00  HA2  H  HCH2  0   0.282  -0.9424  -1.3070   0.8649
 H00  HB1  H  HCH2  0   0.245   0.4033   0.7990  -0.9114
 H00  HB2  H  HCH2  0   0.245   0.4074   0.8182   0.8446
 H00  HG1  H  HCH2  0   0.267   1.5894  -1.3833   0.8736
 H00  HG2  H  HCH2  0   0.266   1.5834  -1.4072  -0.8926
 H00  H1   H  HSH1  0   0.223   3.9941  -0.7273   0.0003
 H00  OXT  O  OH1   0  -0.596  -3.2525  -0.5556  -0.0338
 H00  H2   H  HOH1  0   0.479  -4.0369   0.0129  -0.0302

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  1.504  0.020  1.504
 H00  CA   CB   single  1.521  0.020  1.521
 H00  C    O    double  1.206  0.020  1.206
 H00  CB   CG   single  1.521  0.020  1.521
 H00  CG   SD   single  1.824  0.020  1.824
 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  single  1.330  0.020  1.330
 H00  OXT  H2   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
 H00  HA2  CA   HA1  105.58  3.000
 H00  HA2  CA   C    108.06  3.000
 H00  HA1  CA   C    108.24  3.000
 H00  HA2  CA   CB   110.60  3.000
 H00  HA1  CA   CB   110.69  3.000
 H00  C    CA   CB   113.33  3.000
 H00  HB2  CB   HB1  107.03  3.000
 H00  HB2  CB   CG   109.59  3.000
 H00  HB1  CB   CG   109.63  3.000
 H00  HB2  CB   CA   110.02  3.000
 H00  HB1  CB   CA   109.99  3.000
 H00  CG   CB   CA   110.53  3.000
 H00  HG2  CG   HG1  108.19  3.000
 H00  HG2  CG   SD   109.36  3.000
 H00  HG1  CG   SD   109.33  3.000
 H00  HG2  CG   CB   110.54  3.000
 H00  HG1  CG   CB   110.51  3.000
 H00  SD   CG   CB   108.89  3.000
 H00  H1   SD   CG    97.87  3.000
 H00  OXT  C    O    123.07  3.000
 H00  OXT  C    CA   111.69  3.000
 H00  O    C    CA   125.24  3.000
 H00  H2   OXT  C    109.96  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  CONST_01  H2  OXT  C   CA  180.00   0.0  0
 H00  Var_01    SD  CG   CB  CA  179.86  30.0  3
 H00  Var_02    O   C    CA  CB   -1.32  30.0  3
 H00  Var_03    C   CA   CB  CG  179.84  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
 H00  plan-1  H2   0.020

