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
D2P      D2P '(2S)-2,3-DICHLOROPROPAN-1-OL        ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D2P
#
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
 D2P           CL1    CL   CL        0.000      0.000    0.000    0.000
 D2P           C3     C    CH1       0.000     -1.193    1.292    0.401
 D2P           H3     H    H         0.000     -1.417    1.263    1.476
 D2P           C4     C    CH2       0.000     -2.480    1.062   -0.393
 D2P           H4C2   H    H         0.000     -2.257    1.092   -1.462
 D2P           H4C1   H    H         0.000     -3.201    1.845   -0.151
 D2P           CL5    CL   CL        0.000     -3.170   -0.548    0.033
 D2P           C2     C    CH2       0.000     -0.606    2.658    0.039
 D2P           H2C1   H    H         0.000     -0.301    2.656   -1.010
 D2P           H2C2   H    H         0.000      0.262    2.860    0.669
 D2P           O1     O    OH1       0.000     -1.594    3.670    0.247
 D2P           H1     H    H         0.000     -1.224    4.533    0.018
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
 D2P      CL1    n/a    C3     START
 D2P      C3     CL1    C2     .
 D2P      H3     C3     .      .
 D2P      C4     C3     CL5    .
 D2P      H4C2   C4     .      .
 D2P      H4C1   C4     .      .
 D2P      CL5    C4     .      .
 D2P      C2     C3     O1     .
 D2P      H2C1   C2     .      .
 D2P      H2C2   C2     .      .
 D2P      O1     C2     H1     .
 D2P      H1     O1     .      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
 D2P      O1     C2        single      1.432    0.020
 D2P      H1     O1        single      0.967    0.020
 D2P      C2     C3        single      1.524    0.020
 D2P      H2C1   C2        single      1.092    0.020
 D2P      H2C2   C2        single      1.092    0.020
 D2P      C4     C3        single      1.524    0.020
 D2P      C3     CL1       single      1.790    0.020
 D2P      H3     C3        single      1.099    0.020
 D2P      CL5    C4        single      1.790    0.020
 D2P      H4C1   C4        single      1.092    0.020
 D2P      H4C2   C4        single      1.092    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
 D2P      CL1    C3     H3      109.470    3.000
 D2P      CL1    C3     C4      109.500    3.000
 D2P      CL1    C3     C2      109.500    3.000
 D2P      H3     C3     C4      108.340    3.000
 D2P      H3     C3     C2      108.340    3.000
 D2P      C4     C3     C2      109.470    3.000
 D2P      C3     C4     H4C2    109.470    3.000
 D2P      C3     C4     H4C1    109.470    3.000
 D2P      C3     C4     CL5     109.500    3.000
 D2P      H4C2   C4     H4C1    107.900    3.000
 D2P      H4C2   C4     CL5     109.500    3.000
 D2P      H4C1   C4     CL5     109.500    3.000
 D2P      C3     C2     H2C1    109.470    3.000
 D2P      C3     C2     H2C2    109.470    3.000
 D2P      C3     C2     O1      109.470    3.000
 D2P      H2C1   C2     H2C2    107.900    3.000
 D2P      H2C1   C2     O1      109.470    3.000
 D2P      H2C2   C2     O1      109.470    3.000
 D2P      C2     O1     H1      109.470    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
 D2P      var_1    CL1    C3     C4     CL5       59.982   20.000   3
 D2P      var_2    CL1    C3     C2     O1       175.008   20.000   3
 D2P      var_3    C3     C2     O1     H1       179.992   20.000   1
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
 D2P      chir_01  C3     C2     C4     CL1       negativ
# ------------------------------------------------------
