# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:35:43 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: thiophosphonoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[P](O)(O)=S
#
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
 TSE  TSE  'thiophosphonoacetic acid '  ligand  12  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TSE
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
 TSE  C3P   C  C      0   0.436  -0.5360   1.1746  -1.7072
 TSE  O4P   O  OC    -1  -0.602   0.1587   0.6943  -2.6165
 TSE  O5P   O  O      0  -0.587  -1.6190   1.7775  -1.8089
 TSE  P     P  P      0   1.081  -0.8435   1.9989   0.9411
 TSE  S1P   S  S1     0  -0.578  -0.7621   3.9320   0.7419
 TSE  C2P   C  CH2    0  -0.835   0.0013   0.9756  -0.2718
 TSE  O3P   O  OH1    0  -0.732  -2.3421   1.4137   1.0639
 TSE  O2P   O  OH1    0  -0.730  -0.1432   1.4728   2.3005
 TSE  H2P1  H  HCH2   0   0.284   1.0703   1.1920  -0.2144
 TSE  H2P2  H  HCH2   0   0.291  -0.1185  -0.0731   0.0215
 TSE  HOP3  H  HOH1   0   0.486  -3.0145   2.0708   0.8471
 TSE  HOP2  H  HOH1   0   0.485  -0.2963   2.0609   3.0523

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
 TSE  C3P  O4P   deloc   1.241  0.020  1.241
 TSE  C3P  O5P   deloc   1.244  0.020  1.244
 TSE  C3P  C2P   single  1.546  0.020  1.546
 TSE  P    S1P   double  1.945  0.020  1.945
 TSE  P    C2P   single  1.798  0.020  1.798
 TSE  P    O3P   single  1.614  0.020  1.614
 TSE  P    O2P   single  1.617  0.020  1.617
 TSE  C2P  H2P1  single  0.970  0.020  1.090
 TSE  C2P  H2P2  single  0.970  0.020  1.090
 TSE  O3P  HOP3  single  0.850  0.020  0.980
 TSE  O2P  HOP2  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
 TSE  C2P   C3P  O5P   116.18  3.000
 TSE  C2P   C3P  O4P   115.85  3.000
 TSE  O5P   C3P  O4P   127.96  3.000
 TSE  O2P   P    O3P   102.72  3.000
 TSE  O2P   P    C2P   100.28  3.000
 TSE  O3P   P    C2P   106.34  3.000
 TSE  O2P   P    S1P   113.04  3.000
 TSE  O3P   P    S1P   114.02  3.000
 TSE  C2P   P    S1P   118.49  3.000
 TSE  H2P2  C2P  H2P1  106.42  3.000
 TSE  H2P2  C2P  P     108.24  3.000
 TSE  H2P1  C2P  P     108.16  3.000
 TSE  H2P2  C2P  C3P   109.50  3.000
 TSE  H2P1  C2P  C3P   111.32  3.000
 TSE  P     C2P  C3P   112.95  3.000
 TSE  HOP3  O3P  P     112.53  3.000
 TSE  HOP2  O2P  P     112.78  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
 TSE  Var_01  S1P  P    C2P  C3P  -60.83  30.0  2
 TSE  Var_02  P    C2P  C3P  O4P  167.06  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
 TSE  plan-1  C3P  0.020
 TSE  plan-1  O4P  0.020
 TSE  plan-1  O5P  0.020
 TSE  plan-1  C2P  0.020

