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
VGL      VGL 'PYRAZINE-2-CARBOXYLIC ACID          ' non-polymer        12   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGL
#
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
 VGL           O2     O    OC       -0.500      0.000    0.000    0.000
 VGL           C2     C    C         0.000     -1.170    0.443   -0.001
 VGL           O1     O    OC       -0.500     -1.372    1.677   -0.003
 VGL           C1     C    CR6       0.000     -2.316   -0.494    0.002
 VGL           N2     N    NRD6      0.000     -2.104   -1.807    0.000
 VGL           C3     C    CR16      0.000     -3.127   -2.639    0.002
 VGL           H3     H    H         0.000     -2.954   -3.708    0.000
 VGL           C4     C    CR16      0.000     -4.424   -2.147    0.007
 VGL           H4     H    H         0.000     -5.262   -2.833    0.013
 VGL           N5     N    NRD6      0.000     -4.640   -0.843    0.004
 VGL           C6     C    CR16      0.000     -3.622   -0.003    0.002
 VGL           H6     H    H         0.000     -3.800    1.065    0.001
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
 VGL      O2     n/a    C2     START
 VGL      C2     O2     C1     .
 VGL      O1     C2     .      .
 VGL      C1     C2     N2     .
 VGL      N2     C1     C3     .
 VGL      C3     N2     C4     .
 VGL      H3     C3     .      .
 VGL      C4     C3     N5     .
 VGL      H4     C4     .      .
 VGL      N5     C4     C6     .
 VGL      C6     N5     H6     .
 VGL      H6     C6     .      END
 VGL      C1     C6     .    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
 VGL      C1     C2        single      1.500    0.020
 VGL      C1     C6        single      1.390    0.020
 VGL      N2     C1        double      1.350    0.020
 VGL      C4     C3        double      1.390    0.020
 VGL      C3     N2        single      1.337    0.020
 VGL      N5     C4        single      1.337    0.020
 VGL      O1     C2        deloc       1.250    0.020
 VGL      C2     O2        deloc       1.250    0.020
 VGL      C6     N5        double      1.337    0.020
 VGL      H6     C6        single      1.083    0.020
 VGL      H3     C3        single      1.083    0.020
 VGL      H4     C4        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
 VGL      O2     C2     O1      123.000    3.000
 VGL      O2     C2     C1      120.000    3.000
 VGL      O1     C2     C1      120.000    3.000
 VGL      C2     C1     N2      120.000    3.000
 VGL      C2     C1     C6      120.000    3.000
 VGL      N2     C1     C6      120.000    3.000
 VGL      C1     N2     C3      120.000    3.000
 VGL      N2     C3     H3      120.000    3.000
 VGL      N2     C3     C4      120.000    3.000
 VGL      H3     C3     C4      120.000    3.000
 VGL      C3     C4     H4      120.000    3.000
 VGL      C3     C4     N5      120.000    3.000
 VGL      H4     C4     N5      120.000    3.000
 VGL      C4     N5     C6      120.000    3.000
 VGL      N5     C6     H6      120.000    3.000
 VGL      N5     C6     C1      120.000    3.000
 VGL      H6     C6     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
 VGL      var_1    O2     C2     C1     N2        -0.295   20.000   1
 VGL      CONST_1  C2     C1     C6     N5       180.000    0.000   0
 VGL      CONST_2  C2     C1     N2     C3       180.000    0.000   0
 VGL      CONST_3  C1     N2     C3     C4         0.000    0.000   0
 VGL      CONST_4  N2     C3     C4     N5         0.000    0.000   0
 VGL      CONST_5  C3     C4     N5     C6         0.000    0.000   0
 VGL      CONST_6  C4     N5     C6     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
 VGL      plan-1    C1        0.020
 VGL      plan-1    C2        0.020
 VGL      plan-1    C6        0.020
 VGL      plan-1    N2        0.020
 VGL      plan-1    C3        0.020
 VGL      plan-1    C4        0.020
 VGL      plan-1    N5        0.020
 VGL      plan-1    H3        0.020
 VGL      plan-1    H4        0.020
 VGL      plan-1    H6        0.020
 VGL      plan-2    C2        0.020
 VGL      plan-2    C1        0.020
 VGL      plan-2    O1        0.020
 VGL      plan-2    O2        0.020
# ------------------------------------------------------
