# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:59:46 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: O,O-diethyl hydrogen thiophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=S)OCC
#
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
 DPJ  DPJ  'O,O-diethyl hydrogen thiophosphate'  ligand  20  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DPJ
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
 DPJ  O4   O  OH1   0  -0.722   0.0021  -0.4546   1.8314
 DPJ  P2   P  P     0   1.228  -0.0071  -0.3495   0.2326
 DPJ  S1   S  S1    0  -0.549  -0.0074  -2.1154  -0.5345
 DPJ  O3   O  O2    0  -0.562  -1.2035   0.6231  -0.1695
 DPJ  C7   C  CH2   0  -0.174  -2.5673   0.1566  -0.1379
 DPJ  C9   C  CH3   0  -0.684  -3.4689   1.3131  -0.4893
 DPJ  O5   O  O2    0  -0.563   1.1828   0.6268  -0.1803
 DPJ  C6   C  CH2   0  -0.174   2.5482   0.1652  -0.1598
 DPJ  C8   C  CH3   0  -0.684   3.4447   1.3323  -0.4885
 DPJ  H91  H  HCH3  0   0.238  -3.3794   2.1239   0.2331
 DPJ  H92  H  HCH3  0   0.239  -3.2511   1.7026  -1.4835
 DPJ  H93  H  HCH3  0   0.241  -4.5032   0.9696  -0.4829
 DPJ  H71  H  HCH2  0   0.239  -2.6814  -0.6615  -0.8516
 DPJ  H72  H  HCH2  0   0.238  -2.8033  -0.2263   0.8577
 DPJ  HO4  H  HOH1  0   0.496   0.0039   0.3958   2.2961
 DPJ  H61  H  HCH2  0   0.237   2.7885  -0.2370   0.8271
 DPJ  H62  H  HCH2  0   0.239   2.6644  -0.6374  -0.8906
 DPJ  H81  H  HCH3  0   0.239   3.2247   1.7401  -1.4750
 DPJ  H82  H  HCH3  0   0.238   3.3515   2.1283   0.2496
 DPJ  H83  H  HCH3  0   0.241   4.4805   0.9937  -0.4885

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
 DPJ  O4  P2   single  1.602  0.020  1.602
 DPJ  O4  HO4  single  0.850  0.020  0.980
 DPJ  P2  O3   single  1.593  0.020  1.593
 DPJ  P2  S1   double  1.925  0.020  1.925
 DPJ  P2  O5   single  1.594  0.020  1.594
 DPJ  O3  C7   single  1.442  0.020  1.442
 DPJ  C7  C9   single  1.508  0.020  1.508
 DPJ  C7  H71  single  0.970  0.020  1.090
 DPJ  C7  H72  single  0.970  0.020  1.090
 DPJ  C9  H91  single  0.970  0.020  1.090
 DPJ  C9  H92  single  0.970  0.020  1.090
 DPJ  C9  H93  single  0.970  0.020  1.090
 DPJ  O5  C6   single  1.442  0.020  1.442
 DPJ  C6  C8   single  1.508  0.020  1.508
 DPJ  C6  H61  single  0.970  0.020  1.090
 DPJ  C6  H62  single  0.970  0.020  1.090
 DPJ  C8  H81  single  0.970  0.020  1.090
 DPJ  C8  H82  single  0.970  0.020  1.090
 DPJ  C8  H83  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
 DPJ  HO4  O4  P2   114.89  3.000
 DPJ  O5   P2  O3    96.96  3.000
 DPJ  O5   P2  S1   117.31  3.000
 DPJ  O3   P2  S1   117.34  3.000
 DPJ  O5   P2  O4   107.12  3.000
 DPJ  S1   P2  O4   109.72  3.000
 DPJ  O3   P2  O4   107.22  3.000
 DPJ  C7   O3  P2   120.48  3.000
 DPJ  H72  C7  H71  108.09  3.000
 DPJ  H72  C7  C9   110.62  3.000
 DPJ  H71  C7  C9   111.09  3.000
 DPJ  H72  C7  O3   109.74  3.000
 DPJ  H71  C7  O3   109.09  3.000
 DPJ  C9   C7  O3   108.20  3.000
 DPJ  H93  C9  H92  107.92  3.000
 DPJ  H93  C9  H91  107.98  3.000
 DPJ  H92  C9  H91  108.81  3.000
 DPJ  H93  C9  C7   108.93  3.000
 DPJ  H92  C9  C7   111.55  3.000
 DPJ  H91  C9  C7   111.54  3.000
 DPJ  C6   O5  P2   120.49  3.000
 DPJ  H62  C6  H61  108.10  3.000
 DPJ  H62  C6  C8   111.09  3.000
 DPJ  H61  C6  C8   110.55  3.000
 DPJ  H62  C6  O5   109.07  3.000
 DPJ  H61  C6  O5   109.82  3.000
 DPJ  C8   C6  O5   108.19  3.000
 DPJ  H83  C8  H82  107.96  3.000
 DPJ  H83  C8  H81  107.95  3.000
 DPJ  H82  C8  H81  108.82  3.000
 DPJ  H83  C8  C6   108.94  3.000
 DPJ  H82  C8  C6   111.52  3.000
 DPJ  H81  C8  C6   111.52  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
 DPJ  Var_01  C9   C7  O3  P2   176.83  30.0  3
 DPJ  Var_02  C8   C6  O5  P2  -175.54  30.0  3
 DPJ  Var_03  O5   P2  O3  C7   172.80  30.0  1
 DPJ  Var_04  H91  C9  C7  O3   -61.72  30.0  3
 DPJ  Var_05  H81  C8  C6  O5   -60.25  30.0  3

