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
PZO      PZO 'PYRAZOLE                            ' non-polymer         9   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZO
#
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
 PZO           HN2    H    H         0.000      0.062   -0.003   -0.033
 PZO           N2     N    NR15      0.000     -0.848    0.000    0.471
 PZO           C3     C    CR15      0.000     -1.012    0.000    1.810
 PZO           HC3    H    H         0.000     -0.222    0.002    2.550
 PZO           C4     C    CR15      0.000     -2.341    0.000    2.062
 PZO           HC4    H    H         0.000     -2.804    0.000    3.041
 PZO           N1     N    NRD5      0.000     -2.117    0.002   -0.119
 PZO           C5     C    CR15      0.000     -3.011   -0.002    0.836
 PZO           HC5    H    H         0.000     -4.086   -0.005    0.699
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
 PZO      HN2    n/a    N2     START
 PZO      N2     HN2    N1     .
 PZO      C3     N2     C4     .
 PZO      HC3    C3     .      .
 PZO      C4     C3     HC4    .
 PZO      HC4    C4     .      .
 PZO      N1     N2     C5     .
 PZO      C5     N1     HC5    .
 PZO      HC5    C5     .      END
 PZO      C5     C4     .    ADD
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
 PZO      C5     C4        single      1.380    0.020
 PZO      C5     N1        double      1.350    0.020
 PZO      HC5    C5        single      1.083    0.020
 PZO      C4     C3        double      1.380    0.020
 PZO      HC4    C4        single      1.083    0.020
 PZO      C3     N2        single      1.350    0.020
 PZO      HC3    C3        single      1.083    0.020
 PZO      N1     N2        single      1.402    0.020
 PZO      N2     HN2       single      1.040    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
 PZO      HN2    N2     C3      126.000    3.000
 PZO      HN2    N2     N1      108.000    3.000
 PZO      C3     N2     N1      108.000    3.000
 PZO      N2     C3     HC3     126.000    3.000
 PZO      N2     C3     C4      108.000    3.000
 PZO      HC3    C3     C4      126.000    3.000
 PZO      C3     C4     HC4     126.000    3.000
 PZO      C3     C4     C5      108.000    3.000
 PZO      HC4    C4     C5      126.000    3.000
 PZO      N2     N1     C5      108.000    3.000
 PZO      N1     C5     HC5     126.000    3.000
 PZO      N1     C5     C4      108.000    3.000
 PZO      HC5    C5     C4      126.000    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
 PZO      CONST_1  HN2    N2     C3     C4       180.000    0.000   0
 PZO      CONST_2  N2     C3     C4     C5         0.000    0.000   0
 PZO      CONST_3  HN2    N2     N1     C5       180.000    0.000   0
 PZO      CONST_4  N2     N1     C5     C4         0.000    0.000   0
 PZO      CONST_5  N1     C5     C4     C3         0.000    0.000   0
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
 PZO      plan-1    C5        0.020
 PZO      plan-1    C4        0.020
 PZO      plan-1    N1        0.020
 PZO      plan-1    HC5       0.020
 PZO      plan-1    C3        0.020
 PZO      plan-1    N2        0.020
 PZO      plan-1    HC4       0.020
 PZO      plan-1    HC3       0.020
 PZO      plan-1    HN2       0.020
# ------------------------------------------------------
