# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:49:14 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [S-]CCC(=O)SCCC=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
 OPS  OPS  3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate  ligand  19  10  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OPS
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
 OPS  CL   C  C1     0   0.195   4.5636  -0.3105   0.2291
 OPS  OM   O  O      0  -0.371   5.5311  -0.2878  -0.4880
 OPS  CN   C  CH2    0  -0.553   3.3621   0.5759   0.0766
 OPS  CO   C  CH2    0  -0.566   2.0824  -0.2536   0.1307
 OPS  SR   S  S2     0  -0.003   0.6577   0.8658   0.0533
 OPS  CS   C  C      0   0.257  -0.6969  -0.2937   0.0939
 OPS  OT   O  O      0  -0.389  -0.5097  -1.4806   0.1610
 OPS  CU   C  CH2    0  -0.508  -2.0437   0.3790   0.0352
 OPS  CV   C  CH2    0  -0.517  -3.2362  -0.5692   0.0307
 OPS  SW   S  S     -1  -0.791  -4.8086   0.3431  -0.0379
 OPS  HL   H  H      0   0.191   4.5093  -1.0070   1.0852
 OPS  HN1  H  HCH2   0   0.272   3.4339   1.1515  -0.8466
 OPS  HN2  H  HCH2   0   0.284   3.3796   1.2782   0.9178
 OPS  HO1  H  HCH2   0   0.286   2.0340  -0.8292   1.0556
 OPS  HO2  H  HCH2   0   0.292   2.0359  -0.9473  -0.7082
 OPS  HU1  H  HCH2   0   0.258  -2.0689   1.0151  -0.8553
 OPS  HU2  H  HCH2   0   0.261  -2.1172   1.0664   0.8839
 OPS  HV1  H  HCH2   0   0.202  -3.1831  -1.2005   0.9233
 OPS  HV2  H  HCH2   0   0.201  -3.1367  -1.2511  -0.8199

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
 OPS  CL  OM   double  1.205  0.020  1.205
 OPS  CL  CN   single  1.501  0.020  1.501
 OPS  CL  HL   single  0.930  0.020  1.080
 OPS  CN  CO   single  1.526  0.020  1.526
 OPS  CN  HN1  single  0.970  0.020  1.090
 OPS  CN  HN2  single  0.970  0.020  1.090
 OPS  CO  SR   single  1.814  0.020  1.814
 OPS  CO  HO1  single  0.970  0.020  1.090
 OPS  CO  HO2  single  0.970  0.020  1.090
 OPS  SR  CS   single  1.784  0.020  1.784
 OPS  CS  OT   double  1.203  0.020  1.203
 OPS  CS  CU   single  1.507  0.020  1.507
 OPS  CU  CV   single  1.523  0.020  1.523
 OPS  CU  HU1  single  0.970  0.020  1.090
 OPS  CU  HU2  single  0.970  0.020  1.090
 OPS  CV  SW   single  1.819  0.020  1.819
 OPS  CV  HV1  single  0.970  0.020  1.090
 OPS  CV  HV2  single  0.970  0.020  1.090

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
 OPS  HL   CL  CN   114.31  3.000
 OPS  HL   CL  OM   120.84  3.000
 OPS  CN   CL  OM   124.85  3.000
 OPS  HN2  CN  HN1  108.10  3.000
 OPS  HN2  CN  CO   109.54  3.000
 OPS  HN1  CN  CO   111.85  3.000
 OPS  HN2  CN  CL   106.72  3.000
 OPS  HN1  CN  CL   110.19  3.000
 OPS  CO   CN  CL   110.28  3.000
 OPS  HO2  CO  HO1  108.37  3.000
 OPS  HO2  CO  SR   109.06  3.000
 OPS  HO1  CO  SR   109.09  3.000
 OPS  HO2  CO  CN   110.77  3.000
 OPS  HO1  CO  CN   110.75  3.000
 OPS  SR   CO  CN   108.77  3.000
 OPS  CS   SR  CO   101.21  3.000
 OPS  CU   CS  OT   125.56  3.000
 OPS  CU   CS  SR   112.81  3.000
 OPS  OT   CS  SR   121.62  3.000
 OPS  HU2  CU  HU1  105.33  3.000
 OPS  HU2  CU  CV   109.92  3.000
 OPS  HU1  CU  CV   109.95  3.000
 OPS  HU2  CU  CS   108.07  3.000
 OPS  HU1  CU  CS   108.16  3.000
 OPS  CV   CU  CS   114.96  3.000
 OPS  HV2  CV  HV1  105.66  3.000
 OPS  HV2  CV  SW   111.20  3.000
 OPS  HV1  CV  SW   111.22  3.000
 OPS  HV2  CV  CU   108.59  3.000
 OPS  HV1  CV  CU   108.57  3.000
 OPS  SW   CV  CU   111.38  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
 OPS  Var_01  SR  CO  CN  CL  176.30  30.0  3
 OPS  Var_02  CO  CN  CL  OM  131.18  30.0  3
 OPS  Var_03  OT  CS  SR  CO    0.20  30.0  3
 OPS  Var_04  CV  CU  CS  SR  178.49  30.0  3
 OPS  Var_05  SW  CV  CU  CS  179.87  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
 OPS  plan-1  CL  0.020
 OPS  plan-1  OM  0.020
 OPS  plan-1  CN  0.020
 OPS  plan-1  HL  0.020
 OPS  plan-2  SR  0.020
 OPS  plan-2  CS  0.020
 OPS  plan-2  OT  0.020
 OPS  plan-2  CU  0.020

