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
PZA      PZA 'PYRAZINE-2-CARBOXAMIDE              ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZA
#
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
 PZA           O      O    O         0.000      0.000    0.000    0.000
 PZA           C      C    C         0.000     -0.634    0.000   -1.037
 PZA           N1     N    NH2       0.000      0.010   -0.001   -2.220
 PZA           H2     H    H         0.000     -0.514   -0.001   -3.087
 PZA           H1     H    H         0.000      1.022   -0.002   -2.251
 PZA           C4     C    CR6       0.000     -2.116    0.000   -0.998
 PZA           N3     N    NRD6      0.000     -2.811    0.004   -2.132
 PZA           C1     C    CR16      0.000     -4.129   -0.001   -2.094
 PZA           H3     H    H         0.000     -4.696   -0.006   -3.016
 PZA           C3     C    CR16      0.000     -2.782    0.000    0.225
 PZA           H4     H    H         0.000     -2.219    0.000    1.151
 PZA           N2     N    NRD6      0.000     -4.103    0.000    0.253
 PZA           C2     C    CR16      0.000     -4.790    0.000   -0.874
 PZA           H5     H    H         0.000     -5.873    0.001   -0.847
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
 PZA      O      n/a    C      START
 PZA      C      O      C4     .
 PZA      N1     C      H1     .
 PZA      H2     N1     .      .
 PZA      H1     N1     .      .
 PZA      C4     C      C3     .
 PZA      N3     C4     C1     .
 PZA      C1     N3     H3     .
 PZA      H3     C1     .      .
 PZA      C3     C4     N2     .
 PZA      H4     C3     .      .
 PZA      N2     C3     C2     .
 PZA      C2     N2     H5     .
 PZA      H5     C2     .      END
 PZA      C1     C2     .    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
 PZA      N1     C         single      1.332    0.020
 PZA      C      O         double      1.220    0.020
 PZA      C4     C         single      1.500    0.020
 PZA      H1     N1        single      1.010    0.020
 PZA      H2     N1        single      1.010    0.020
 PZA      C1     C2        double      1.390    0.020
 PZA      C1     N3        single      1.337    0.020
 PZA      H3     C1        single      1.083    0.020
 PZA      C2     N2        single      1.337    0.020
 PZA      H5     C2        single      1.083    0.020
 PZA      N2     C3        double      1.337    0.020
 PZA      C3     C4        single      1.390    0.020
 PZA      H4     C3        single      1.083    0.020
 PZA      N3     C4        double      1.350    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
 PZA      O      C      N1      123.000    3.000
 PZA      O      C      C4      120.500    3.000
 PZA      N1     C      C4      120.000    3.000
 PZA      C      N1     H2      120.000    3.000
 PZA      C      N1     H1      120.000    3.000
 PZA      H2     N1     H1      120.000    3.000
 PZA      C      C4     N3      120.000    3.000
 PZA      C      C4     C3      120.000    3.000
 PZA      N3     C4     C3      120.000    3.000
 PZA      C4     N3     C1      120.000    3.000
 PZA      N3     C1     H3      120.000    3.000
 PZA      N3     C1     C2      120.000    3.000
 PZA      H3     C1     C2      120.000    3.000
 PZA      C4     C3     H4      120.000    3.000
 PZA      C4     C3     N2      120.000    3.000
 PZA      H4     C3     N2      120.000    3.000
 PZA      C3     N2     C2      120.000    3.000
 PZA      N2     C2     H5      120.000    3.000
 PZA      N2     C2     C1      120.000    3.000
 PZA      H5     C2     C1      120.000    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
 PZA      CONST_1  O      C      N1     H1         0.000    0.000   0
 PZA      var_1    O      C      C4     C3         0.000   20.000   1
 PZA      CONST_2  C      C4     N3     C1       180.000    0.000   0
 PZA      CONST_3  C4     N3     C1     C2         0.000    0.000   0
 PZA      CONST_4  N3     C1     C2     N2         0.000    0.000   0
 PZA      CONST_5  C      C4     C3     N2       180.000    0.000   0
 PZA      CONST_6  C4     C3     N2     C2         0.000    0.000   0
 PZA      CONST_7  C3     N2     C2     C1         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
 PZA      plan-1    C         0.020
 PZA      plan-1    N1        0.020
 PZA      plan-1    O         0.020
 PZA      plan-1    C4        0.020
 PZA      plan-1    H2        0.020
 PZA      plan-1    H1        0.020
 PZA      plan-2    N1        0.020
 PZA      plan-2    C         0.020
 PZA      plan-2    H1        0.020
 PZA      plan-2    H2        0.020
 PZA      plan-3    C1        0.020
 PZA      plan-3    C2        0.020
 PZA      plan-3    N3        0.020
 PZA      plan-3    H3        0.020
 PZA      plan-3    N2        0.020
 PZA      plan-3    C3        0.020
 PZA      plan-3    C4        0.020
 PZA      plan-3    H5        0.020
 PZA      plan-3    H4        0.020
 PZA      plan-3    C         0.020
# ------------------------------------------------------
