# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:41:48 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  17  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 OK
;

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  -0.415  -2.1725   0.6043   1.5646
 DCO  C1   C   C     0   0.520  -1.7685  -0.1952   0.7615
 DCO  O2   O   OH1   0  -0.592  -2.5644  -0.9146  -0.0172
 DCO  C2   C   C     0   0.058  -0.3321  -0.4999   0.4962
 DCO  C3   C   CH2   0  -0.815   0.0337  -1.0641  -0.8472
 DCO  P1   P   P     0   1.376   0.2380   0.2897  -2.0359
 DCO  O3   O   OH1   0  -0.740   0.4366  -0.5324  -3.3968
 DCO  O4   O   OH1   0  -0.744  -1.1893   1.0262  -2.1230
 DCO  O5   O   O     0  -0.697   1.2773   1.2832  -1.6896
 DCO  C4   C   C     0  -0.092   0.6024  -0.2273   1.4165
 DCO  CL1  CL  CL    0  -0.002   2.2674  -0.5135   1.1290
 DCO  CL2  CL  CL    0   0.008   0.3108   0.3776   2.9842
 DCO  HO2  H   HOH1  0   0.494  -3.4905  -0.6835   0.1531
 DCO  H31  H   HCH2  0   0.319   0.9684  -1.6233  -0.8112
 DCO  H32  H   HCH2  0   0.333  -0.7246  -1.7598  -1.2050
 DCO  HO3  H   HOH1  0   0.499   0.6862   0.0102  -4.1583
 DCO  HO4  H   HOH1  0   0.489  -1.9281   0.4795  -2.4211

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   double  1.203  0.020  1.203
 DCO  C1  O2   single  1.326  0.020  1.326
 DCO  C1  C2   single  1.492  0.020  1.492
 DCO  O2  HO2  single  0.850  0.020  0.980
 DCO  C2  C3   single  1.502  0.020  1.502
 DCO  C2  C4   double  1.340  0.020  1.340
 DCO  C3  P1   single  1.813  0.020  1.813
 DCO  C3  H31  single  0.970  0.020  1.090
 DCO  C3  H32  single  0.970  0.020  1.090
 DCO  P1  O3   single  1.602  0.020  1.602
 DCO  P1  O4   single  1.608  0.020  1.608
 DCO  P1  O5   double  1.479  0.020  1.479
 DCO  O3  HO3  single  0.850  0.020  0.980
 DCO  O4  HO4  single  0.850  0.020  0.980
 DCO  C4  CL1  single  1.714  0.020  1.714
 DCO  C4  CL2  single  1.705  0.020  1.705

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   111.26  3.000
 DCO  C2   C1  O1   125.29  3.000
 DCO  O2   C1  O1   123.45  3.000
 DCO  HO2  O2  C1   109.93  3.000
 DCO  C4   C2  C3   121.40  3.000
 DCO  C4   C2  C1   120.52  3.000
 DCO  C3   C2  C1   118.04  3.000
 DCO  H32  C3  H31  106.27  3.000
 DCO  H32  C3  P1   109.87  3.000
 DCO  H31  C3  P1   107.95  3.000
 DCO  H32  C3  C2   111.35  3.000
 DCO  H31  C3  C2   111.84  3.000
 DCO  P1   C3  C2   109.47  3.000
 DCO  O5   P1  O4   109.19  3.000
 DCO  O5   P1  O3   117.16  3.000
 DCO  O4   P1  O3   107.39  3.000
 DCO  O5   P1  C3   115.29  3.000
 DCO  O4   P1  C3   106.11  3.000
 DCO  O3   P1  C3   100.82  3.000
 DCO  HO3  O3  P1   114.36  3.000
 DCO  HO4  O4  P1   115.86  3.000
 DCO  CL2  C4  CL1  112.31  3.000
 DCO  CL2  C4  C2   125.76  3.000
 DCO  CL1  C4  C2   121.90  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  CONST_01  HO2  O2  C1  O1     0.00   0.0  0
 DCO  Var_01    CL1  C4  C2  C1  -177.90   0.0  2
 DCO  Var_02    C3   C2  C1  O1  -155.72  30.0  2
 DCO  Var_03    P1   C3  C2  C1    84.20  30.0  3
 DCO  Var_04    O3   P1  C3  C2  -173.35  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-1  HO2  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

