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
PNH      PNH 'pentan-2-one                        ' non-polymer        16   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNH
#
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
 PNH           O6     O    O         0.000      0.000    0.000    0.000
 PNH           C4     C    C         0.000     -1.207   -0.048    0.000
 PNH           C5     C    CH3       0.000     -1.907   -1.383    0.000
 PNH           H5B    H    H         0.000     -1.629   -1.929   -0.865
 PNH           H5A    H    H         0.000     -1.629   -1.929    0.865
 PNH           H5     H    H         0.000     -2.956   -1.233    0.000
 PNH           C3     C    CH2       0.000     -2.012    1.225    0.000
 PNH           H3     H    H         0.000     -2.642    1.256    0.891
 PNH           H3A    H    H         0.000     -2.642    1.256   -0.891
 PNH           C2     C    CH2       0.000     -1.065    2.428    0.000
 PNH           H2     H    H         0.000     -0.435    2.394   -0.891
 PNH           H2A    H    H         0.000     -0.435    2.394    0.891
 PNH           C1     C    CH3       0.000     -1.883    3.720    0.000
 PNH           H1B    H    H         0.000     -2.496    3.755    0.865
 PNH           H1A    H    H         0.000     -1.230    4.556    0.000
 PNH           H1     H    H         0.000     -2.496    3.755   -0.864
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
 PNH      O6     n/a    C4     START
 PNH      C4     O6     C3     .
 PNH      C5     C4     H5     .
 PNH      H5B    C5     .      .
 PNH      H5A    C5     .      .
 PNH      H5     C5     .      .
 PNH      C3     C4     C2     .
 PNH      H3     C3     .      .
 PNH      H3A    C3     .      .
 PNH      C2     C3     C1     .
 PNH      H2     C2     .      .
 PNH      H2A    C2     .      .
 PNH      C1     C2     H1     .
 PNH      H1B    C1     .      .
 PNH      H1A    C1     .      .
 PNH      H1     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
 PNH      C1     C2        single      1.513    0.020
 PNH      C3     C4        single      1.510    0.020
 PNH      C2     C3        single      1.524    0.020
 PNH      C4     O6        double      1.220    0.020
 PNH      C5     C4        single      1.500    0.020
 PNH      H1     C1        single      1.059    0.020
 PNH      H1A    C1        single      1.059    0.020
 PNH      H1B    C1        single      1.059    0.020
 PNH      H3     C3        single      1.092    0.020
 PNH      H3A    C3        single      1.092    0.020
 PNH      H5     C5        single      1.059    0.020
 PNH      H5A    C5        single      1.059    0.020
 PNH      H5B    C5        single      1.059    0.020
 PNH      H2     C2        single      1.092    0.020
 PNH      H2A    C2        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
 PNH      O6     C4     C5      123.000    3.000
 PNH      O6     C4     C3      120.500    3.000
 PNH      C5     C4     C3      120.000    3.000
 PNH      C4     C5     H5B     109.470    3.000
 PNH      C4     C5     H5A     109.470    3.000
 PNH      C4     C5     H5      109.470    3.000
 PNH      H5B    C5     H5A     109.470    3.000
 PNH      H5B    C5     H5      109.470    3.000
 PNH      H5A    C5     H5      109.470    3.000
 PNH      C4     C3     H3      109.470    3.000
 PNH      C4     C3     H3A     109.470    3.000
 PNH      C4     C3     C2      109.470    3.000
 PNH      H3     C3     H3A     107.900    3.000
 PNH      H3     C3     C2      109.470    3.000
 PNH      H3A    C3     C2      109.470    3.000
 PNH      C3     C2     H2      109.470    3.000
 PNH      C3     C2     H2A     109.470    3.000
 PNH      C3     C2     C1      111.000    3.000
 PNH      H2     C2     H2A     107.900    3.000
 PNH      H2     C2     C1      109.470    3.000
 PNH      H2A    C2     C1      109.470    3.000
 PNH      C2     C1     H1B     109.470    3.000
 PNH      C2     C1     H1A     109.470    3.000
 PNH      C2     C1     H1      109.470    3.000
 PNH      H1B    C1     H1A     109.470    3.000
 PNH      H1B    C1     H1      109.470    3.000
 PNH      H1A    C1     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
 PNH      var_1    O6     C4     C5     H5       180.000   20.000   1
 PNH      var_2    O6     C4     C3     C2         0.000   20.000   3
 PNH      var_3    C4     C3     C2     C1       180.000   20.000   3
 PNH      var_4    C3     C2     C1     H1       -59.979   20.000   3
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
 PNH      plan-1    C4        0.020
 PNH      plan-1    C3        0.000
 PNH      plan-1    O6        0.000
 PNH      plan-1    C5        0.000
# ------------------------------------------------------
