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
H3P      H3P '2,2'-methanediylbis(3,4,6-trichlorop' non-polymer        27  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H3P
#
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
 H3P           CLAD   CL   CL        0.000      0.000    0.000    0.000
 H3P           CAM    C    CR6       0.000     -1.371   -0.918   -0.542
 H3P           CAJ    C    CR16      0.000     -1.326   -2.299   -0.533
 H3P           HAJ    H    H         0.000     -0.436   -2.810   -0.188
 H3P           CAO    C    CR6       0.000     -2.418   -3.030   -0.965
 H3P           CLAF   CL   CL        0.000     -2.360   -4.766   -0.951
 H3P           CAS    C    CR6       0.000     -3.558   -2.380   -1.407
 H3P           CLAH   CL   CL        0.000     -4.927   -3.301   -1.948
 H3P           CAQ    C    CR6       0.000     -2.511   -0.264   -0.990
 H3P           OAB    O    OH1       0.000     -2.554    1.095   -1.007
 H3P           HOAB   H    H         0.000     -2.802    1.419   -0.130
 H3P           CAU    C    CR6       0.000     -3.606   -0.998   -1.419
 H3P           CAK    C    CH2       0.000     -4.846   -0.291   -1.901
 H3P           HAK    H    H         0.000     -5.408   -0.955   -2.561
 H3P           HAKA   H    H         0.000     -4.561    0.609   -2.448
 H3P           CAT    C    CR6       0.000     -5.702    0.087   -0.719
 H3P           CAP    C    CR6       0.000     -6.560   -0.846   -0.157
 H3P           OAA    O    OH1       0.000     -6.631   -2.102   -0.674
 H3P           HOAA   H    H         0.000     -6.055   -2.691   -0.168
 H3P           CAR    C    CR6       0.000     -5.634    1.365   -0.197
 H3P           CLAG   CL   CL        0.000     -4.564    2.536   -0.903
 H3P           CAN    C    CR6       0.000     -6.415    1.711    0.893
 H3P           CLAE   CL   CL        0.000     -6.323    3.314    1.551
 H3P           CAI    C    CR16      0.000     -7.269    0.779    1.457
 H3P           HAI    H    H         0.000     -7.880    1.051    2.309
 H3P           CAL    C    CR6       0.000     -7.343   -0.498    0.935
 H3P           CLAC   CL   CL        0.000     -8.413   -1.667    1.643
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
 H3P      CLAD   n/a    CAM    START
 H3P      CAM    CLAD   CAQ    .
 H3P      CAJ    CAM    CAO    .
 H3P      HAJ    CAJ    .      .
 H3P      CAO    CAJ    CAS    .
 H3P      CLAF   CAO    .      .
 H3P      CAS    CAO    CLAH   .
 H3P      CLAH   CAS    .      .
 H3P      CAQ    CAM    CAU    .
 H3P      OAB    CAQ    HOAB   .
 H3P      HOAB   OAB    .      .
 H3P      CAU    CAQ    CAK    .
 H3P      CAK    CAU    CAT    .
 H3P      HAK    CAK    .      .
 H3P      HAKA   CAK    .      .
 H3P      CAT    CAK    CAR    .
 H3P      CAP    CAT    OAA    .
 H3P      OAA    CAP    HOAA   .
 H3P      HOAA   OAA    .      .
 H3P      CAR    CAT    CAN    .
 H3P      CLAG   CAR    .      .
 H3P      CAN    CAR    CAI    .
 H3P      CLAE   CAN    .      .
 H3P      CAI    CAN    CAL    .
 H3P      HAI    CAI    .      .
 H3P      CAL    CAI    CLAC   .
 H3P      CLAC   CAL    .      END
 H3P      CAP    CAL    .    ADD
 H3P      CAU    CAS    .    ADD
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
 H3P      OAA    CAP       single      1.362    0.020
 H3P      HOAA   OAA       single      0.967    0.020
 H3P      CAP    CAL       double      1.487    0.020
 H3P      CAP    CAT       single      1.487    0.020
 H3P      CLAC   CAL       single      1.795    0.020
 H3P      CAL    CAI       single      1.390    0.020
 H3P      CAI    CAN       double      1.390    0.020
 H3P      HAI    CAI       single      1.083    0.020
 H3P      CAN    CAR       single      1.487    0.020
 H3P      CLAE   CAN       single      1.795    0.020
 H3P      CAR    CAT       double      1.487    0.020
 H3P      CLAG   CAR       single      1.795    0.020
 H3P      CAT    CAK       single      1.511    0.020
 H3P      CAK    CAU       single      1.511    0.020
 H3P      HAK    CAK       single      1.092    0.020
 H3P      HAKA   CAK       single      1.092    0.020
 H3P      CAU    CAQ       double      1.487    0.020
 H3P      CAU    CAS       single      1.487    0.020
 H3P      CAS    CAO       double      1.487    0.020
 H3P      CLAH   CAS       single      1.795    0.020
 H3P      CAO    CAJ       single      1.390    0.020
 H3P      CLAF   CAO       single      1.795    0.020
 H3P      CAJ    CAM       double      1.390    0.020
 H3P      HAJ    CAJ       single      1.083    0.020
 H3P      CAM    CLAD      single      1.795    0.020
 H3P      CAQ    CAM       single      1.487    0.020
 H3P      OAB    CAQ       single      1.362    0.020
 H3P      HOAB   OAB       single      0.967    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
 H3P      CLAD   CAM    CAJ     120.000    3.000
 H3P      CLAD   CAM    CAQ     120.000    3.000
 H3P      CAJ    CAM    CAQ     120.000    3.000
 H3P      CAM    CAJ    HAJ     120.000    3.000
 H3P      CAM    CAJ    CAO     120.000    3.000
 H3P      HAJ    CAJ    CAO     120.000    3.000
 H3P      CAJ    CAO    CLAF    120.000    3.000
 H3P      CAJ    CAO    CAS     120.000    3.000
 H3P      CLAF   CAO    CAS     120.000    3.000
 H3P      CAO    CAS    CLAH    120.000    3.000
 H3P      CAO    CAS    CAU     120.000    3.000
 H3P      CLAH   CAS    CAU     120.000    3.000
 H3P      CAM    CAQ    OAB     120.000    3.000
 H3P      CAM    CAQ    CAU     120.000    3.000
 H3P      OAB    CAQ    CAU     120.000    3.000
 H3P      CAQ    OAB    HOAB    109.470    3.000
 H3P      CAQ    CAU    CAK     120.000    3.000
 H3P      CAQ    CAU    CAS     120.000    3.000
 H3P      CAK    CAU    CAS     120.000    3.000
 H3P      CAU    CAK    HAK     109.470    3.000
 H3P      CAU    CAK    HAKA    109.470    3.000
 H3P      CAU    CAK    CAT     109.470    3.000
 H3P      HAK    CAK    HAKA    107.900    3.000
 H3P      HAK    CAK    CAT     109.470    3.000
 H3P      HAKA   CAK    CAT     109.470    3.000
 H3P      CAK    CAT    CAP     120.000    3.000
 H3P      CAK    CAT    CAR     120.000    3.000
 H3P      CAP    CAT    CAR     120.000    3.000
 H3P      CAT    CAP    OAA     120.000    3.000
 H3P      CAT    CAP    CAL     120.000    3.000
 H3P      OAA    CAP    CAL     120.000    3.000
 H3P      CAP    OAA    HOAA    109.470    3.000
 H3P      CAT    CAR    CLAG    120.000    3.000
 H3P      CAT    CAR    CAN     120.000    3.000
 H3P      CLAG   CAR    CAN     120.000    3.000
 H3P      CAR    CAN    CLAE    120.000    3.000
 H3P      CAR    CAN    CAI     120.000    3.000
 H3P      CLAE   CAN    CAI     120.000    3.000
 H3P      CAN    CAI    HAI     120.000    3.000
 H3P      CAN    CAI    CAL     120.000    3.000
 H3P      HAI    CAI    CAL     120.000    3.000
 H3P      CAI    CAL    CLAC    120.000    3.000
 H3P      CAI    CAL    CAP     120.000    3.000
 H3P      CLAC   CAL    CAP     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
 H3P      CONST_1  CLAD   CAM    CAJ    CAO      180.000    0.000   0
 H3P      CONST_2  CAM    CAJ    CAO    CAS        0.000    0.000   0
 H3P      CONST_3  CAJ    CAO    CAS    CLAH     180.000    0.000   0
 H3P      CONST_4  CLAD   CAM    CAQ    CAU      180.000    0.000   0
 H3P      var_1    CAM    CAQ    OAB    HOAB     -83.601   20.000   1
 H3P      CONST_5  CAM    CAQ    CAU    CAK      180.000    0.000   0
 H3P      CONST_6  CAQ    CAU    CAS    CAO        0.000    0.000   0
 H3P      var_2    CAQ    CAU    CAK    CAT      -83.391   20.000   2
 H3P      var_3    CAU    CAK    CAT    CAR       97.428   20.000   2
 H3P      CONST_7  CAK    CAT    CAP    OAA        0.000    0.000   0
 H3P      CONST_8  CAT    CAP    CAL    CAI        0.000    0.000   0
 H3P      var_4    CAT    CAP    OAA    HOAA      96.072   20.000   1
 H3P      CONST_9  CAK    CAT    CAR    CAN      180.000    0.000   0
 H3P      CONST_10 CAT    CAR    CAN    CAI        0.000    0.000   0
 H3P      CONST_11 CAR    CAN    CAI    CAL        0.000    0.000   0
 H3P      CONST_12 CAN    CAI    CAL    CLAC     180.000    0.000   0
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
 H3P      plan-1    CAP       0.020
 H3P      plan-1    OAA       0.020
 H3P      plan-1    CAL       0.020
 H3P      plan-1    CAT       0.020
 H3P      plan-1    CAI       0.020
 H3P      plan-1    CAN       0.020
 H3P      plan-1    CAR       0.020
 H3P      plan-1    CLAC      0.020
 H3P      plan-1    HAI       0.020
 H3P      plan-1    CLAE      0.020
 H3P      plan-1    CLAG      0.020
 H3P      plan-1    CAK       0.020
 H3P      plan-2    CAU       0.020
 H3P      plan-2    CAK       0.020
 H3P      plan-2    CAS       0.020
 H3P      plan-2    CAQ       0.020
 H3P      plan-2    CAO       0.020
 H3P      plan-2    CAJ       0.020
 H3P      plan-2    CAM       0.020
 H3P      plan-2    CLAH      0.020
 H3P      plan-2    CLAF      0.020
 H3P      plan-2    HAJ       0.020
 H3P      plan-2    CLAD      0.020
 H3P      plan-2    OAB       0.020
# ------------------------------------------------------
