# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 13:00:56 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(C[P](O)(O)=O)=C(Cl)Cl
#
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
 DCO  DCO  '3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid'  ligand  14  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DCO
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
 DCO  O1   O   O      0  -0.591  -2.1213   0.8847   1.1012
 DCO  C1   C   C      0   0.381  -1.7971  -0.2523   0.7331
 DCO  O2   O   OC    -1  -0.613  -2.5428  -1.2313   0.5374
 DCO  C2   C   C      0   0.131  -0.3120  -0.5339   0.4955
 DCO  C3   C   CH2    0  -0.783   0.0594  -1.0435  -0.8466
 DCO  P1   P   P      0   1.169   0.1212   0.3222  -2.1444
 DCO  O3   O   OP    -1  -0.914   0.5729  -0.4195  -3.4115
 DCO  O4   O   OP    -1  -0.895  -1.3134   0.8524  -2.2205
 DCO  O5   O   O      0  -0.894   1.1440   1.3306  -1.6223
 DCO  C4   C   C      0  -0.186   0.5710  -0.3293   1.4680
 DCO  CL1  CL  CL     0  -0.112   2.2702  -0.6674   1.3245
 DCO  CL2  CL  CL     0  -0.103   0.1715   0.2557   3.0533
 DCO  H31  H   HCH2   0   0.200   1.0229  -1.5564  -0.8294
 DCO  H32  H   HCH2   0   0.212  -0.6900  -1.7744  -1.1585

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
 DCO  O1  C1   deloc   1.238  0.020  1.238
 DCO  C1  O2   deloc   1.246  0.020  1.246
 DCO  C1  C2   single  1.530  0.020  1.530
 DCO  C2  C3   single  1.483  0.020  1.483
 DCO  C2  C4   double  1.329  0.020  1.329
 DCO  C3  P1   single  1.885  0.020  1.885
 DCO  C3  H31  single  0.970  0.020  1.090
 DCO  C3  H32  single  0.970  0.020  1.090
 DCO  P1  O3   deloc   1.536  0.020  1.536
 DCO  P1  O4   deloc   1.531  0.020  1.531
 DCO  P1  O5   deloc   1.528  0.020  1.528
 DCO  C4  CL1  single  1.738  0.020  1.738
 DCO  C4  CL2  single  1.736  0.020  1.736

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
 DCO  C2   C1  O2   114.32  3.000
 DCO  C2   C1  O1   117.98  3.000
 DCO  O2   C1  O1   127.69  3.000
 DCO  C4   C2  C3   123.27  3.000
 DCO  C4   C2  C1   120.18  3.000
 DCO  C3   C2  C1   116.54  3.000
 DCO  H32  C3  H31  107.20  3.000
 DCO  H32  C3  P1   108.10  3.000
 DCO  H31  C3  P1   108.80  3.000
 DCO  H32  C3  C2   108.45  3.000
 DCO  H31  C3  C2   111.60  3.000
 DCO  P1   C3  C2   112.48  3.000
 DCO  O5   P1  O4   114.55  3.000
 DCO  O5   P1  O3   113.80  3.000
 DCO  O4   P1  O3   113.68  3.000
 DCO  O5   P1  C3   105.36  3.000
 DCO  O4   P1  C3   104.74  3.000
 DCO  O3   P1  C3   103.16  3.000
 DCO  CL2  C4  CL1  111.46  3.000
 DCO  CL2  C4  C2   124.53  3.000
 DCO  CL1  C4  C2   123.98  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
 DCO  Var_01  CL1  C4  C2  C1   177.80   0.0  2
 DCO  Var_02  C3   C2  C1  O1  -123.89  30.0  2
 DCO  Var_03  P1   C3  C2  C1    78.45  30.0  3
 DCO  Var_04  O3   P1  C3  C2   177.81  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
 DCO  plan-1  O1   0.020
 DCO  plan-1  C1   0.020
 DCO  plan-1  O2   0.020
 DCO  plan-1  C2   0.020
 DCO  plan-2  C1   0.020
 DCO  plan-2  C2   0.020
 DCO  plan-2  C3   0.020
 DCO  plan-2  C4   0.020
 DCO  plan-2  CL1  0.020
 DCO  plan-2  CL2  0.020

