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
PYM      PYM 'PYRUVAMIDE                          ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYM
#
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
 PYM           O2     O    O         0.000      0.000    0.000    0.000
 PYM           C2     C    C         0.000     -0.680    0.000   -0.997
 PYM           C3     C    CH3       0.000     -0.028    0.000   -2.355
 PYM           H31    H    H         0.000     -0.324   -0.865   -2.891
 PYM           H32    H    H         0.000     -0.324    0.865   -2.891
 PYM           H33    H    H         0.000      1.026    0.000   -2.242
 PYM           C1     C    C         0.000     -2.166    0.000   -0.885
 PYM           O1     O    O         0.000     -2.850    0.000   -1.887
 PYM           N1     N    NH2       0.000     -2.751    0.000    0.329
 PYM           HN11   H    H         0.000     -2.184    0.000    1.169
 PYM           HN12   H    H         0.000     -3.760    0.000    0.409
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
 PYM      O2     n/a    C2     START
 PYM      C2     O2     C1     .
 PYM      C3     C2     H33    .
 PYM      H31    C3     .      .
 PYM      H32    C3     .      .
 PYM      H33    C3     .      .
 PYM      C1     C2     N1     .
 PYM      O1     C1     .      .
 PYM      N1     C1     HN12   .
 PYM      HN11   N1     .      .
 PYM      HN12   N1     .      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
 PYM      N1     C1        single      1.332    0.020
 PYM      O1     C1        double      1.220    0.020
 PYM      C1     C2        single      1.460    0.020
 PYM      HN12   N1        single      1.010    0.020
 PYM      HN11   N1        single      1.010    0.020
 PYM      C2     O2        double      1.220    0.020
 PYM      C3     C2        single      1.500    0.020
 PYM      H33    C3        single      1.059    0.020
 PYM      H32    C3        single      1.059    0.020
 PYM      H31    C3        single      1.059    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
 PYM      O2     C2     C3      123.000    3.000
 PYM      O2     C2     C1      120.500    3.000
 PYM      C3     C2     C1      120.000    3.000
 PYM      C2     C3     H31     109.470    3.000
 PYM      C2     C3     H32     109.470    3.000
 PYM      C2     C3     H33     109.470    3.000
 PYM      H31    C3     H32     109.470    3.000
 PYM      H31    C3     H33     109.470    3.000
 PYM      H32    C3     H33     109.470    3.000
 PYM      C2     C1     O1      120.500    3.000
 PYM      C2     C1     N1      120.000    3.000
 PYM      O1     C1     N1      123.000    3.000
 PYM      C1     N1     HN11    120.000    3.000
 PYM      C1     N1     HN12    120.000    3.000
 PYM      HN11   N1     HN12    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
 PYM      var_1    O2     C2     C3     H33        0.000   20.000   1
 PYM      var_2    O2     C2     C1     N1         0.000   20.000   1
 PYM      CONST_1  C2     C1     N1     HN12     180.000    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
 PYM      plan-1    C1        0.020
 PYM      plan-1    N1        0.020
 PYM      plan-1    O1        0.020
 PYM      plan-1    C2        0.020
 PYM      plan-1    HN11      0.020
 PYM      plan-1    HN12      0.020
 PYM      plan-2    N1        0.020
 PYM      plan-2    C1        0.020
 PYM      plan-2    HN12      0.020
 PYM      plan-2    HN11      0.020
 PYM      plan-3    C2        0.020
 PYM      plan-3    C1        0.020
 PYM      plan-3    O2        0.020
 PYM      plan-3    C3        0.020
# ------------------------------------------------------
