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
PYZ      PYZ '4-IODOPYRAZOLE                      ' non-polymer         9   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYZ
#
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
 PYZ           I4     I    I         0.000      0.000    0.000    0.000
 PYZ           C4     C    CR5       0.000     -1.577    0.000    1.377
 PYZ           C3     C    CR15      0.000     -2.941    0.002    1.067
 PYZ           H3     H    H         0.000     -3.366    0.006    0.070
 PYZ           N2     N    NRD5      0.000     -3.617   -0.002    2.188
 PYZ           C5     C    CR15      0.000     -1.459    0.000    2.725
 PYZ           H5     H    H         0.000     -0.531    0.000    3.284
 PYZ           N1     N    NR15      0.000     -2.703    0.000    3.248
 PYZ           HN1    H    H         0.000     -2.941    0.001    4.260
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
 PYZ      I4     n/a    C4     START
 PYZ      C4     I4     C5     .
 PYZ      C3     C4     N2     .
 PYZ      H3     C3     .      .
 PYZ      N2     C3     .      .
 PYZ      C5     C4     N1     .
 PYZ      H5     C5     .      .
 PYZ      N1     C5     HN1    .
 PYZ      HN1    N1     .      END
 PYZ      N1     N2     .    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
 PYZ      N1     N2        single      1.402    0.020
 PYZ      N1     C5        single      1.350    0.020
 PYZ      HN1    N1        single      1.040    0.020
 PYZ      N2     C3        double      1.350    0.020
 PYZ      C3     C4        single      1.387    0.020
 PYZ      H3     C3        single      1.083    0.020
 PYZ      C4     I4        single      2.145    0.020
 PYZ      C5     C4        double      1.387    0.020
 PYZ      H5     C5        single      1.083    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
 PYZ      I4     C4     C3      108.000    3.000
 PYZ      I4     C4     C5      108.000    3.000
 PYZ      C3     C4     C5      108.000    3.000
 PYZ      C4     C3     H3      126.000    3.000
 PYZ      C4     C3     N2      108.000    3.000
 PYZ      H3     C3     N2      126.000    3.000
 PYZ      C3     N2     N1      108.000    3.000
 PYZ      C4     C5     H5      126.000    3.000
 PYZ      C4     C5     N1      108.000    3.000
 PYZ      H5     C5     N1      126.000    3.000
 PYZ      C5     N1     HN1     126.000    3.000
 PYZ      C5     N1     N2      108.000    3.000
 PYZ      HN1    N1     N2      108.000    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
 PYZ      CONST_1  I4     C4     C3     N2       180.000    0.000   0
 PYZ      CONST_2  C4     C3     N2     N1         0.000    0.000   0
 PYZ      CONST_3  I4     C4     C5     N1       180.000    0.000   0
 PYZ      CONST_4  C4     C5     N1     N2         0.000    0.000   0
 PYZ      CONST_5  C5     N1     N2     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
 PYZ      plan-1    N1        0.020
 PYZ      plan-1    N2        0.020
 PYZ      plan-1    C5        0.020
 PYZ      plan-1    HN1       0.020
 PYZ      plan-1    C3        0.020
 PYZ      plan-1    C4        0.020
 PYZ      plan-1    H3        0.020
 PYZ      plan-1    I4        0.020
 PYZ      plan-1    H5        0.020
# ------------------------------------------------------
