# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:38:51 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: O-(carboxysulfanyl)-4-oxo-D-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC(=O)OSC(O)=O)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
 OHS  OHS  O-(carboxysulfanyl)-4-oxo-D-homoserine  L-peptide  18  13  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_OHS
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
 OHS  OXT  O  OC    -1  -0.600  8.7902  2.7138  -8.1139
 OHS  C    C  C      0   0.431  7.9013  3.1703  -7.3702
 OHS  O    O  O      0  -0.589  6.9214  2.5549  -6.9044
 OHS  CA   C  CH1    0  -0.209  7.9920  4.6749  -7.0214
 OHS  N    N  NH2    0  -0.810  9.3811  5.0994  -6.9360
 OHS  CB   C  CH2    0  -0.551  7.2873  4.9751  -5.7024
 OHS  CG   C  C      0   0.591  5.8038  4.7445  -5.7708
 OHS  OD1  O  O      0  -0.468  5.0836  5.1348  -6.6590
 OHS  OD2  O  O2     0  -0.539  5.3345  4.1475  -4.6804
 OHS  SE   S  S2     0   0.091  3.6415  3.8959  -4.6377
 OHS  CZ   C  C      0   0.347  3.4666  2.9359  -3.0537
 OHS  OW   O  O      0  -0.518  4.4648  2.6787  -2.4056
 OHS  OZ   O  OC    -1  -0.561  2.2660  2.7085  -2.9254
 OHS  HA1  H  HCH1   0   0.210  7.4472  5.2049  -7.8201
 OHS  H2   H  HNH2   0   0.333  9.4449  6.1001  -7.0732
 OHS  H    H  HNH2   0   0.335  9.8835  4.6690  -7.7017
 OHS  HB2  H  HCH2   0   0.261  7.4249  6.0330  -5.4498
 OHS  HB3  H  HCH2   0   0.246  7.7363  4.3977  -4.8940

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
 OHS  OXT  C    deloc   1.246  0.020  1.246
 OHS  C    O    deloc   1.231  0.020  1.231
 OHS  C    CA   single  1.525  0.021  1.525
 OHS  CA   N    single  1.458  0.019  1.458
 OHS  CA   CB   single  1.530  0.020  1.530
 OHS  CA   HA1  single  0.970  0.020  1.090
 OHS  N    H2   single  0.890  0.020  1.040
 OHS  N    H    single  0.860  0.020  0.860
 OHS  CB   CG   single  1.503  0.020  1.503
 OHS  CB   HB2  single  0.970  0.020  1.090
 OHS  CB   HB3  single  0.970  0.020  1.090
 OHS  CG   OD1  double  1.208  0.020  1.208
 OHS  CG   OD2  single  1.329  0.020  1.329
 OHS  OD2  SE   single  1.712  0.020  1.712
 OHS  SE   CZ   single  1.860  0.020  1.860
 OHS  CZ   OW   deloc   1.218  0.020  1.218
 OHS  CZ   OZ   deloc   1.229  0.020  1.229

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
 OHS  CA   C    O    120.80  1.700
 OHS  CA   C    OXT  116.69  3.000
 OHS  O    C    OXT  127.07  3.000
 OHS  HA1  CA   CB   107.68  3.000
 OHS  HA1  CA   N    111.96  3.000
 OHS  CB   CA   N    110.50  1.700
 OHS  HA1  CA   C    105.97  3.000
 OHS  CB   CA   C    110.10  1.900
 OHS  N    CA   C    111.00  2.800
 OHS  H    N    H2   106.66  3.000
 OHS  H    N    CA   114.00  3.000
 OHS  H2   N    CA   109.92  3.000
 OHS  HB3  CB   HB2  106.77  3.000
 OHS  HB3  CB   CG   111.04  3.000
 OHS  HB2  CB   CG   106.40  3.000
 OHS  HB3  CB   CA   110.29  3.000
 OHS  HB2  CB   CA   109.34  3.000
 OHS  CG   CB   CA   112.74  3.000
 OHS  OD2  CG   OD1  122.54  3.000
 OHS  OD2  CG   CB   112.35  3.000
 OHS  OD1  CG   CB   124.91  3.000
 OHS  SE   OD2  CG   115.83  3.000
 OHS  CZ   SE   OD2  100.95  3.000
 OHS  OZ   CZ   OW   134.94  3.000
 OHS  OZ   CZ   SE   106.04  3.000
 OHS  OW   CZ   SE   119.02  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
 OHS  Var_01  OD1  CG  CB  CA   -46.78  30.0  3
 OHS  Var_02  OW   CZ  SE  OD2   -0.34  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
 OHS  chir_01  CA  C  N  CB  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
 OHS  plan-1  OXT  0.020
 OHS  plan-1  C    0.020
 OHS  plan-1  O    0.020
 OHS  plan-1  CA   0.020
 OHS  plan-2  SE   0.020
 OHS  plan-2  CZ   0.020
 OHS  plan-2  OW   0.020
 OHS  plan-2  OZ   0.020
 OHS  plan-3  CB   0.020
 OHS  plan-3  CG   0.020
 OHS  plan-3  OD1  0.020
 OHS  plan-3  OD2  0.020

