# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:30:30 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: diethyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=O)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
 DPF  DPF  'diethyl hydrogen phosphate'  ligand  19  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 OK
;

data_comp_DPF
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
 DPF  O4   O  OP    -1  -0.808   0.0032  -1.6092   0.8766
 DPF  P1   P  P      0   1.337   0.0157  -0.5826  -0.2162
 DPF  O2   O  O      0  -0.803   0.0176  -1.0340  -1.6463
 DPF  O3   O  O2     0  -0.617  -1.1684   0.5258   0.0278
 DPF  C1   C  CH2    0  -0.152  -2.5113   0.0648  -0.0149
 DPF  C4   C  CH3    0  -0.684  -3.4455   1.2441   0.1370
 DPF  O1   O  O2     0  -0.617   1.2156   0.5069   0.0365
 DPF  C2   C  CH2    0  -0.152   2.5515   0.0262  -0.0116
 DPF  C3   C  CH3    0  -0.684   3.5040   1.1934   0.1182
 DPF  H41  H  HCH3   0   0.227  -3.2902   1.7581   1.0862
 DPF  H42  H  HCH3   0   0.227  -3.3120   1.9634  -0.6715
 DPF  H43  H  HCH3   0   0.228  -4.4793   0.8988   0.1103
 DPF  H11  H  HCH2   0   0.204  -2.7133  -0.4443  -0.9639
 DPF  H12  H  HCH2   0   0.205  -2.6920  -0.6611   0.7848
 DPF  H21  H  HCH2   0   0.205   2.7280  -0.6928   0.7954
 DPF  H22  H  HCH2   0   0.204   2.7380  -0.4974  -0.9557
 DPF  H31  H  HCH3   0   0.227   3.3763   1.9033  -0.6994
 DPF  H32  H  HCH3   0   0.227   3.3621   1.7228   1.0610
 DPF  H33  H  HCH3   0   0.228   4.5322   0.8321   0.0904

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
 DPF  O4  P1   deloc   1.499  0.020  1.499
 DPF  P1  O3   single  1.640  0.020  1.640
 DPF  P1  O2   deloc   1.500  0.020  1.500
 DPF  P1  O1   single  1.640  0.020  1.640
 DPF  O3  C1   single  1.420  0.020  1.420
 DPF  C1  C4   single  1.512  0.020  1.512
 DPF  C1  H11  single  0.970  0.020  1.090
 DPF  C1  H12  single  0.970  0.020  1.090
 DPF  C4  H41  single  0.970  0.020  1.090
 DPF  C4  H42  single  0.970  0.020  1.090
 DPF  C4  H43  single  0.970  0.020  1.090
 DPF  O1  C2   single  1.421  0.020  1.421
 DPF  C2  C3   single  1.512  0.020  1.512
 DPF  C2  H21  single  0.970  0.020  1.090
 DPF  C2  H22  single  0.970  0.020  1.090
 DPF  C3  H31  single  0.970  0.020  1.090
 DPF  C3  H32  single  0.970  0.020  1.090
 DPF  C3  H33  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
 DPF  O1   P1  O3    93.23  3.000
 DPF  O1   P1  O2   110.24  3.000
 DPF  O3   P1  O2   110.26  3.000
 DPF  O1   P1  O4   110.40  3.000
 DPF  O2   P1  O4   119.27  3.000
 DPF  O3   P1  O4   110.38  3.000
 DPF  C1   O3  P1   117.30  3.000
 DPF  H12  C1  H11  107.10  3.000
 DPF  H12  C1  C4   109.98  3.000
 DPF  H11  C1  C4   109.60  3.000
 DPF  H12  C1  O3   110.44  3.000
 DPF  H11  C1  O3   110.56  3.000
 DPF  C4   C1  O3   109.14  3.000
 DPF  H43  C4  H42  107.87  3.000
 DPF  H43  C4  H41  107.80  3.000
 DPF  H42  C4  H41  108.48  3.000
 DPF  H43  C4  C1   109.66  3.000
 DPF  H42  C4  C1   111.37  3.000
 DPF  H41  C4  C1   111.53  3.000
 DPF  C2   O1  P1   117.25  3.000
 DPF  H22  C2  H21  107.09  3.000
 DPF  H22  C2  C3   109.61  3.000
 DPF  H21  C2  C3   110.00  3.000
 DPF  H22  C2  O1   110.55  3.000
 DPF  H21  C2  O1   110.41  3.000
 DPF  C3   C2  O1   109.16  3.000
 DPF  H33  C3  H32  107.79  3.000
 DPF  H33  C3  H31  107.88  3.000
 DPF  H32  C3  H31  108.48  3.000
 DPF  H33  C3  C2   109.64  3.000
 DPF  H32  C3  C2   111.53  3.000
 DPF  H31  C3  C2   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
 DPF  Var_01  C4   C1  O3  P1  -176.16  30.0  3
 DPF  Var_02  C3   C2  O1  P1   174.89  30.0  3
 DPF  Var_03  O1   P1  O3  C1  -176.95  30.0  1
 DPF  Var_04  H41  C4  C1  O3   -60.39  30.0  3
 DPF  Var_05  H31  C3  C2  O1   -61.13  30.0  3

