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
IPA      IPA 'ISOPROPYL ALCOHOL                   ' non-polymer        12   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPA
#
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
 IPA           O2     O    OH1       0.000      0.000    0.000    0.000
 IPA           HO2    H    H         0.000     -0.302   -0.908    0.138
 IPA           C2     C    CH1       0.000     -0.957    0.704   -0.793
 IPA           H2     H    H         0.000     -1.067    0.202   -1.764
 IPA           C3     C    CH3       0.000     -0.481    2.141   -1.012
 IPA           H33    H    H         0.000      0.453    2.132   -1.512
 IPA           H32    H    H         0.000     -1.190    2.663   -1.601
 IPA           H31    H    H         0.000     -0.375    2.626   -0.076
 IPA           C1     C    CH3       0.000     -2.306    0.718   -0.071
 IPA           H13    H    H         0.000     -2.637   -0.277    0.081
 IPA           H12    H    H         0.000     -2.202    1.201    0.866
 IPA           H11    H    H         0.000     -3.017    1.239   -0.658
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
 IPA      O2     n/a    C2     START
 IPA      HO2    O2     .      .
 IPA      C2     O2     C1     .
 IPA      H2     C2     .      .
 IPA      C3     C2     H31    .
 IPA      H33    C3     .      .
 IPA      H32    C3     .      .
 IPA      H31    C3     .      .
 IPA      C1     C2     H11    .
 IPA      H13    C1     .      .
 IPA      H12    C1     .      .
 IPA      H11    C1     .      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
 IPA      C1     C2        single      1.524    0.020
 IPA      H11    C1        single      1.059    0.020
 IPA      H12    C1        single      1.059    0.020
 IPA      H13    C1        single      1.059    0.020
 IPA      C3     C2        single      1.524    0.020
 IPA      C2     O2        single      1.432    0.020
 IPA      H2     C2        single      1.099    0.020
 IPA      H31    C3        single      1.059    0.020
 IPA      H32    C3        single      1.059    0.020
 IPA      H33    C3        single      1.059    0.020
 IPA      HO2    O2        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
 IPA      HO2    O2     C2      109.470    3.000
 IPA      O2     C2     H2      109.470    3.000
 IPA      O2     C2     C3      109.470    3.000
 IPA      O2     C2     C1      109.470    3.000
 IPA      H2     C2     C3      108.340    3.000
 IPA      H2     C2     C1      108.340    3.000
 IPA      C3     C2     C1      111.000    3.000
 IPA      C2     C3     H33     109.470    3.000
 IPA      C2     C3     H32     109.470    3.000
 IPA      C2     C3     H31     109.470    3.000
 IPA      H33    C3     H32     109.470    3.000
 IPA      H33    C3     H31     109.470    3.000
 IPA      H32    C3     H31     109.470    3.000
 IPA      C2     C1     H13     109.470    3.000
 IPA      C2     C1     H12     109.470    3.000
 IPA      C2     C1     H11     109.470    3.000
 IPA      H13    C1     H12     109.470    3.000
 IPA      H13    C1     H11     109.470    3.000
 IPA      H12    C1     H11     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
 IPA      var_1    HO2    O2     C2     C1        59.960   20.000   1
 IPA      var_2    O2     C2     C3     H31      -60.020   20.000   3
 IPA      var_3    O2     C2     C1     H11     -179.990   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
 IPA      chir_01  C2     C1     C3     O2        negativ
# ------------------------------------------------------
