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
POL      POL 'N-PROPANOL                          ' non-polymer        12   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POL
#
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
 POL           C3     C    CH3       0.000      0.000    0.000    0.000
 POL           H31    H    H         0.000      1.000    0.000   -0.352
 POL           H32    H    H         0.000     -0.162    0.865    0.592
 POL           H33    H    H         0.000     -0.163   -0.865    0.592
 POL           C2     C    CH2       0.000     -0.964    0.000   -1.187
 POL           H21    H    H         0.000     -0.793   -0.891   -1.795
 POL           H22    H    H         0.000     -0.793    0.891   -1.795
 POL           C1     C    CH2       0.000     -2.404    0.000   -0.675
 POL           H11    H    H         0.000     -2.574    0.891   -0.067
 POL           H12    H    H         0.000     -2.574   -0.891   -0.067
 POL           O      O    OH1       0.000     -3.306    0.000   -1.784
 POL           HO     H    H         0.000     -4.216    0.000   -1.459
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
 POL      C3     n/a    C2     START
 POL      H31    C3     .      .
 POL      H32    C3     .      .
 POL      H33    C3     .      .
 POL      C2     C3     C1     .
 POL      H21    C2     .      .
 POL      H22    C2     .      .
 POL      C1     C2     O      .
 POL      H11    C1     .      .
 POL      H12    C1     .      .
 POL      O      C1     HO     .
 POL      HO     O      .      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
 POL      O      C1        single      1.432    0.020
 POL      HO     O         single      0.967    0.020
 POL      C1     C2        single      1.524    0.020
 POL      H11    C1        single      1.092    0.020
 POL      H12    C1        single      1.092    0.020
 POL      C2     C3        single      1.513    0.020
 POL      H21    C2        single      1.092    0.020
 POL      H22    C2        single      1.092    0.020
 POL      H31    C3        single      1.059    0.020
 POL      H32    C3        single      1.059    0.020
 POL      H33    C3        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
 POL      H31    C3     H32     109.470    3.000
 POL      H31    C3     H33     109.470    3.000
 POL      H32    C3     H33     109.470    3.000
 POL      H31    C3     C2      109.470    3.000
 POL      H32    C3     C2      109.470    3.000
 POL      H33    C3     C2      109.470    3.000
 POL      C3     C2     H21     109.470    3.000
 POL      C3     C2     H22     109.470    3.000
 POL      C3     C2     C1      111.000    3.000
 POL      H21    C2     H22     107.900    3.000
 POL      H21    C2     C1      109.470    3.000
 POL      H22    C2     C1      109.470    3.000
 POL      C2     C1     H11     109.470    3.000
 POL      C2     C1     H12     109.470    3.000
 POL      C2     C1     O       109.470    3.000
 POL      H11    C1     H12     107.900    3.000
 POL      H11    C1     O       109.470    3.000
 POL      H12    C1     O       109.470    3.000
 POL      C1     O      HO      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
 POL      var_1    H33    C3     C2     C1        59.986   20.000   3
 POL      var_2    C3     C2     C1     O        180.000   20.000   3
 POL      var_3    C2     C1     O      HO       180.000   20.000   1
# ------------------------------------------------------
