# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 21:57:11 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: diethyl phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[PH](=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
 DEP  DEP  'diethyl phosphonate      '  ligand  19  8  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DEP
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
 DEP  C1   C  CH2   0  -0.174   0.2862  -0.7882  -0.7241
 DEP  C2   C  CH3   0  -0.680  -0.1391   0.1297   0.3946
 DEP  C3   C  CH2   0  -0.170   4.3438   0.4650  -1.6229
 DEP  C4   C  CH3   0  -0.682   5.6758   0.8708  -2.2024
 DEP  O1   O  O2    0  -0.589   1.4121  -0.1996  -1.3986
 DEP  O2   O  O2    0  -0.580   3.5467  -0.1270  -2.6663
 DEP  O3   O  O     0  -0.702   1.7262  -1.7123  -3.5142
 DEP  P    P  P     0   1.131   2.3521  -1.1201  -2.3121
 DEP  H11  H  HCH2  0   0.238  -0.5247  -0.9312  -1.4410
 DEP  H12  H  HCH2  0   0.229   0.5564  -1.7710  -0.3244
 DEP  H21  H  HCH3  0   0.238  -1.0111  -0.2920   0.8943
 DEP  H22  H  HCH3  0   0.236   0.6511   0.2460   1.1361
 DEP  H23  H  HCH3  0   0.238  -0.4126   1.1153   0.0179
 DEP  H31  H  HCH2  0   0.240   3.8141   1.3297  -1.2206
 DEP  H32  H  HCH2  0   0.230   4.4858  -0.2496  -0.8065
 DEP  H41  H  HCH3  0   0.239   6.2793   1.3326  -1.4214
 DEP  H42  H  HCH3  0   0.237   6.2237   0.0107  -2.5864
 DEP  H43  H  HCH3  0   0.239   5.5555   1.5966  -3.0062
 DEP  HP1  H  H     0   0.081   2.8895  -2.0583  -1.4113

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
 DEP  C1   C2   single  1.508  0.020  1.508
 DEP  C1   O1   single  1.438  0.020  1.438
 DEP  C1   H11  single  0.939  0.020  1.096
 DEP  C1   H12  single  0.939  0.020  1.096
 DEP  C2   H21  single  0.939  0.020  1.096
 DEP  C2   H22  single  0.939  0.020  1.096
 DEP  C2   H23  single  0.939  0.020  1.096
 DEP  C3   C4   single  1.508  0.020  1.508
 DEP  C3   O2   single  1.440  0.020  1.440
 DEP  C3   H31  single  0.939  0.020  1.096
 DEP  C3   H32  single  0.939  0.020  1.096
 DEP  C4   H41  single  0.939  0.020  1.096
 DEP  C4   H42  single  0.939  0.020  1.096
 DEP  C4   H43  single  0.939  0.020  1.096
 DEP  O1   P    single  1.602  0.020  1.602
 DEP  O2   P    single  1.593  0.020  1.593
 DEP  O3   P    double  1.479  0.020  1.479
 DEP  HP1  P    single  1.209  0.020  1.412

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
 DEP  H12  C1  H11  107.79  3.000
 DEP  H12  C1  O1   110.20  3.000
 DEP  H11  C1  O1   109.10  3.000
 DEP  H12  C1  C2   110.19  3.000
 DEP  H11  C1  C2   110.93  3.000
 DEP  O1   C1  C2   108.63  3.000
 DEP  H23  C2  H22  108.70  3.000
 DEP  H23  C2  H21  107.91  3.000
 DEP  H22  C2  H21  108.03  3.000
 DEP  H23  C2  C1   111.39  3.000
 DEP  H22  C2  C1   111.42  3.000
 DEP  H21  C2  C1   109.28  3.000
 DEP  H32  C3  H31  107.79  3.000
 DEP  H32  C3  O2   110.12  3.000
 DEP  H31  C3  O2   108.92  3.000
 DEP  H32  C3  C4   110.35  3.000
 DEP  H31  C3  C4   110.93  3.000
 DEP  O2   C3  C4   108.72  3.000
 DEP  H43  C4  H42  108.75  3.000
 DEP  H43  C4  H41  107.91  3.000
 DEP  H42  C4  H41  107.97  3.000
 DEP  H43  C4  C3   111.42  3.000
 DEP  H42  C4  C3   111.54  3.000
 DEP  H41  C4  C3   109.13  3.000
 DEP  P    O1  C1   119.45  3.000
 DEP  P    O2  C3   120.67  3.000
 DEP  HP1  P   O3   114.51  3.000
 DEP  HP1  P   O2   105.75  3.000
 DEP  O3   P   O2   112.72  3.000
 DEP  HP1  P   O1   104.01  3.000
 DEP  O3   P   O1   116.44  3.000
 DEP  O2   P   O1   102.04  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
 DEP  Var_01  O2   P   O1  C1  -172.11  30.0  3
 DEP  Var_02  O1   P   O2  C3    59.18  30.0  3
 DEP  Var_03  H21  C2  C1  O1   178.31  30.0  3
 DEP  Var_04  H41  C4  C3  O2   179.20  30.0  3
 DEP  Var_05  H11  C1  O1  P    -77.75  30.0  1
 DEP  Var_06  H31  C3  O2  P    -81.71  30.0  1

