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
PYC      PYC 'PYRROLE-2-CARBOXYLATE               ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYC
#
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
 PYC           O8     O    OC       -0.500      0.000    0.000    0.000
 PYC           C1     C    C         0.000     -0.963   -0.799    0.004
 PYC           O7     O    OC       -0.500     -0.751   -2.032    0.006
 PYC           C2     C    CR5       0.000     -2.334   -0.292    0.001
 PYC           N6     N    NR15      0.000     -3.484   -1.051   -0.001
 PYC           HN6    H    H         0.000     -3.524   -2.090    0.000
 PYC           C5     C    CR15      0.000     -4.549   -0.223   -0.003
 PYC           H61    H    H         0.000     -5.586   -0.533   -0.005
 PYC           C4     C    CR15      0.000     -4.111    1.060   -0.004
 PYC           H41    H    H         0.000     -4.734    1.946   -0.009
 PYC           C3     C    CR15      0.000     -2.714    1.037    0.005
 PYC           H31    H    H         0.000     -2.055    1.896    0.013
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
 PYC      O8     n/a    C1     START
 PYC      C1     O8     C2     .
 PYC      O7     C1     .      .
 PYC      C2     C1     N6     .
 PYC      N6     C2     C5     .
 PYC      HN6    N6     .      .
 PYC      C5     N6     C4     .
 PYC      H61    C5     .      .
 PYC      C4     C5     C3     .
 PYC      H41    C4     .      .
 PYC      C3     C4     H31    .
 PYC      H31    C3     .      END
 PYC      C2     C3     .    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
 PYC      O7     C1        deloc       1.250    0.020
 PYC      C1     O8        deloc       1.250    0.020
 PYC      C2     C1        single      1.490    0.020
 PYC      C2     C3        double      1.387    0.020
 PYC      N6     C2        single      1.340    0.020
 PYC      C3     C4        single      1.380    0.020
 PYC      H31    C3        single      1.083    0.020
 PYC      C4     C5        double      1.380    0.020
 PYC      H41    C4        single      1.083    0.020
 PYC      C5     N6        single      1.350    0.020
 PYC      H61    C5        single      1.083    0.020
 PYC      HN6    N6        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
 PYC      O8     C1     O7      123.000    3.000
 PYC      O8     C1     C2      120.000    3.000
 PYC      O7     C1     C2      120.000    3.000
 PYC      C1     C2     N6      126.000    3.000
 PYC      C1     C2     C3      126.000    3.000
 PYC      N6     C2     C3      108.000    3.000
 PYC      C2     N6     HN6     126.000    3.000
 PYC      C2     N6     C5      108.000    3.000
 PYC      HN6    N6     C5      126.000    3.000
 PYC      N6     C5     H61     126.000    3.000
 PYC      N6     C5     C4      108.000    3.000
 PYC      H61    C5     C4      126.000    3.000
 PYC      C5     C4     H41     126.000    3.000
 PYC      C5     C4     C3      108.000    3.000
 PYC      H41    C4     C3      126.000    3.000
 PYC      C4     C3     H31     126.000    3.000
 PYC      C4     C3     C2      108.000    3.000
 PYC      H31    C3     C2      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
 PYC      var_1    O8     C1     C2     N6       179.695   20.000   1
 PYC      CONST_1  C1     C2     C3     C4       180.000    0.000   0
 PYC      CONST_2  C1     C2     N6     C5       180.000    0.000   0
 PYC      CONST_3  C2     N6     C5     C4         0.000    0.000   0
 PYC      CONST_4  N6     C5     C4     C3         0.000    0.000   0
 PYC      CONST_5  C5     C4     C3     C2         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
 PYC      plan-1    C1        0.020
 PYC      plan-1    O7        0.020
 PYC      plan-1    O8        0.020
 PYC      plan-1    C2        0.020
 PYC      plan-2    C2        0.020
 PYC      plan-2    C1        0.020
 PYC      plan-2    C3        0.020
 PYC      plan-2    N6        0.020
 PYC      plan-2    C4        0.020
 PYC      plan-2    C5        0.020
 PYC      plan-2    H31       0.020
 PYC      plan-2    H41       0.020
 PYC      plan-2    H61       0.020
 PYC      plan-2    HN6       0.020
# ------------------------------------------------------
