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
CP2      CP2 '1,2-DICHLORO-PROPANE                ' non-polymer        11   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP2
#
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
 CP2           CL5    CL   CL        0.000      0.000    0.000    0.000
 CP2           C3     C    CH1       0.000     -1.707   -0.403    0.413
 CP2           HC31   H    H         0.000     -1.872   -1.481    0.277
 CP2           C4     C    CH3       0.000     -1.983   -0.024    1.869
 CP2           HC43   H    H         0.000     -1.825    1.015    2.001
 CP2           HC42   H    H         0.000     -2.987   -0.261    2.112
 CP2           HC41   H    H         0.000     -1.330   -0.563    2.505
 CP2           C2     C    CH2       0.000     -2.650    0.376   -0.504
 CP2           HC22   H    H         0.000     -2.487    1.447   -0.367
 CP2           HC21   H    H         0.000     -3.685    0.132   -0.252
 CP2           CL1    CL   CL        0.000     -2.327   -0.069   -2.220
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
 CP2      CL5    n/a    C3     START
 CP2      C3     CL5    C2     .
 CP2      HC31   C3     .      .
 CP2      C4     C3     HC41   .
 CP2      HC43   C4     .      .
 CP2      HC42   C4     .      .
 CP2      HC41   C4     .      .
 CP2      C2     C3     CL1    .
 CP2      HC22   C2     .      .
 CP2      HC21   C2     .      .
 CP2      CL1    C2     .      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
 CP2      CL1    C2        single      1.790    0.020
 CP2      C2     C3        single      1.524    0.020
 CP2      HC21   C2        single      1.092    0.020
 CP2      HC22   C2        single      1.092    0.020
 CP2      C4     C3        single      1.524    0.020
 CP2      C3     CL5       single      1.790    0.020
 CP2      HC31   C3        single      1.099    0.020
 CP2      HC41   C4        single      1.059    0.020
 CP2      HC42   C4        single      1.059    0.020
 CP2      HC43   C4        single      1.059    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
 CP2      CL5    C3     HC31    109.470    3.000
 CP2      CL5    C3     C4      109.500    3.000
 CP2      CL5    C3     C2      109.500    3.000
 CP2      HC31   C3     C4      108.340    3.000
 CP2      HC31   C3     C2      108.340    3.000
 CP2      C4     C3     C2      111.000    3.000
 CP2      C3     C4     HC43    109.470    3.000
 CP2      C3     C4     HC42    109.470    3.000
 CP2      C3     C4     HC41    109.470    3.000
 CP2      HC43   C4     HC42    109.470    3.000
 CP2      HC43   C4     HC41    109.470    3.000
 CP2      HC42   C4     HC41    109.470    3.000
 CP2      C3     C2     HC22    109.470    3.000
 CP2      C3     C2     HC21    109.470    3.000
 CP2      C3     C2     CL1     109.500    3.000
 CP2      HC22   C2     HC21    107.900    3.000
 CP2      HC22   C2     CL1     109.500    3.000
 CP2      HC21   C2     CL1     109.500    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
 CP2      var_1    CL5    C3     C4     HC41     -59.995   20.000   3
 CP2      var_2    CL5    C3     C2     CL1       59.984   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CP2      chir_01  C3     C2     C4     CL5       positiv
# ------------------------------------------------------
