global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
DCO      DCO '3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYL' non-polymer        16  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DCO           CL2    CL   CL        0.000      0.000    0.000    0.000
 DCO           C4     C    C         0.000     -1.372   -0.409   -0.981
 DCO           CL1    CL   CL        0.000     -1.190   -0.589   -2.697
 DCO           C2     C    C         0.000     -2.571   -0.587   -0.413
 DCO           C1     C    C         0.000     -2.754   -0.311    1.013
 DCO           O2     O    OC       -0.500     -3.874   -0.476    1.545
 DCO           O1     O    OC       -0.500     -1.789    0.091    1.701
 DCO           C3     C    CH2       0.000     -3.732   -1.070   -1.240
 DCO           H31    H    H         0.000     -4.370   -1.713   -0.629
 DCO           H32    H    H         0.000     -3.358   -1.637   -2.095
 DCO           P1     P    P         0.000     -4.696    0.358   -1.831
 DCO           O5     O    O         0.000     -3.802    1.293   -2.551
 DCO           O4     O    OH1       0.000     -5.359    1.115   -0.574
 DCO           HO4    H    H         0.000     -5.973    0.643    0.005
 DCO           O3     O    OH1       0.000     -5.856   -0.148   -2.825
 DCO           HO3    H    H         0.000     -6.460    0.491   -3.227
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 DCO      CL2    n/a    C4     START
 DCO      C4     CL2    C2     .
 DCO      CL1    C4     .      .
 DCO      C2     C4     C3     .
 DCO      C1     C2     O1     .
 DCO      O2     C1     .      .
 DCO      O1     C1     .      .
 DCO      C3     C2     P1     .
 DCO      H31    C3     .      .
 DCO      H32    C3     .      .
 DCO      P1     C3     O3     .
 DCO      O5     P1     .      .
 DCO      O4     P1     HO4    .
 DCO      HO4    O4     .      .
 DCO      O3     P1     HO3    .
 DCO      HO3    O3     .      END
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
 DCO      O1     C1        deloc       1.250    0.020
 DCO      O2     C1        deloc       1.250    0.020
 DCO      C1     C2        single      1.460    0.020
 DCO      C3     C2        single      1.510    0.020
 DCO      C2     C4        double      1.330    0.020
 DCO      P1     C3        single      1.812    0.020
 DCO      H31    C3        single      1.092    0.020
 DCO      H32    C3        single      1.092    0.020
 DCO      O3     P1        single      1.610    0.020
 DCO      O4     P1        single      1.610    0.020
 DCO      O5     P1        double      1.480    0.020
 DCO      HO3    O3        single      0.967    0.020
 DCO      HO4    O4        single      0.967    0.020
 DCO      CL1    C4        single      1.765    0.020
 DCO      C4     CL2       single      1.765    0.020
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      CL2    C4     CL1     120.000    3.000
 DCO      CL2    C4     C2      120.000    3.000
 DCO      CL1    C4     C2      120.000    3.000
 DCO      C4     C2     C1      120.000    3.000
 DCO      C4     C2     C3      120.000    3.000
 DCO      C1     C2     C3      120.000    3.000
 DCO      C2     C1     O2      120.000    3.000
 DCO      C2     C1     O1      120.000    3.000
 DCO      O2     C1     O1      123.000    3.000
 DCO      C2     C3     H31     109.470    3.000
 DCO      C2     C3     H32     109.470    3.000
 DCO      C2     C3     P1      109.500    3.000
 DCO      H31    C3     H32     107.900    3.000
 DCO      H31    C3     P1      109.500    3.000
 DCO      H32    C3     P1      109.500    3.000
 DCO      C3     P1     O5      109.500    3.000
 DCO      C3     P1     O4      109.500    3.000
 DCO      C3     P1     O3      109.500    3.000
 DCO      O5     P1     O4      109.500    3.000
 DCO      O5     P1     O3      109.500    3.000
 DCO      O4     P1     O3      109.500    3.000
 DCO      P1     O4     HO4     120.000    3.000
 DCO      P1     O3     HO3     120.000    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_1  CL2    C4     C2     C3      -174.090    0.000   0
 DCO      var_1    C4     C2     C1     O1        -0.035   20.000   1
 DCO      var_2    C4     C2     C3     P1       -94.517   20.000   3
 DCO      var_3    C2     C3     P1     O3       174.799   20.000   1
 DCO      var_4    C3     P1     O4     HO4      -60.050   20.000   1
 DCO      var_5    C3     P1     O3     HO3      179.965   20.000   1
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    C1        0.020
 DCO      plan-1    O1        0.020
 DCO      plan-1    O2        0.020
 DCO      plan-1    C2        0.020
 DCO      plan-2    C2        0.020
 DCO      plan-2    C1        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
# ------------------------------------------------------
