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
PYF      PYF '3-PYRIDINYLCARBINOL                 ' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYF
#
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
 PYF           O7     O    OH1       0.000      0.000    0.000    0.000
 PYF           HO7    H    H         0.000      0.825    0.381    0.330
 PYF           C7     C    CH2       0.000     -0.939    1.047   -0.252
 PYF           H71    H    H         0.000     -0.529    1.731   -0.997
 PYF           H72    H    H         0.000     -1.132    1.592    0.674
 PYF           C3     C    CR6       0.000     -2.226    0.454   -0.766
 PYF           C2     C    CR16      0.000     -2.422    0.278   -2.120
 PYF           H2     H    H         0.000     -1.646    0.572   -2.816
 PYF           C4     C    CR16      0.000     -3.230    0.085    0.116
 PYF           H4     H    H         0.000     -3.105    0.215    1.184
 PYF           C5     C    CR16      0.000     -4.397   -0.454   -0.401
 PYF           H5     H    H         0.000     -5.203   -0.752    0.259
 PYF           C6     C    CR16      0.000     -4.519   -0.607   -1.768
 PYF           H6     H    H         0.000     -5.427   -1.029   -2.181
 PYF           N1     N    NRD6      0.000     -3.543   -0.245   -2.577
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
 PYF      O7     n/a    C7     START
 PYF      HO7    O7     .      .
 PYF      C7     O7     C3     .
 PYF      H71    C7     .      .
 PYF      H72    C7     .      .
 PYF      C3     C7     C4     .
 PYF      C2     C3     H2     .
 PYF      H2     C2     .      .
 PYF      C4     C3     C5     .
 PYF      H4     C4     .      .
 PYF      C5     C4     C6     .
 PYF      H5     C5     .      .
 PYF      C6     C5     N1     .
 PYF      H6     C6     .      .
 PYF      N1     C6     .      END
 PYF      N1     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
 PYF      N1     C2        double      1.337    0.020
 PYF      N1     C6        single      1.337    0.020
 PYF      C2     C3        single      1.390    0.020
 PYF      H2     C2        single      1.083    0.020
 PYF      C4     C3        double      1.390    0.020
 PYF      C3     C7        single      1.511    0.020
 PYF      C5     C4        single      1.390    0.020
 PYF      H4     C4        single      1.083    0.020
 PYF      C6     C5        double      1.390    0.020
 PYF      H5     C5        single      1.083    0.020
 PYF      H6     C6        single      1.083    0.020
 PYF      C7     O7        single      1.432    0.020
 PYF      H71    C7        single      1.092    0.020
 PYF      H72    C7        single      1.092    0.020
 PYF      HO7    O7        single      0.967    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
 PYF      HO7    O7     C7      109.470    3.000
 PYF      O7     C7     H71     109.470    3.000
 PYF      O7     C7     H72     109.470    3.000
 PYF      O7     C7     C3      109.500    3.000
 PYF      H71    C7     H72     107.900    3.000
 PYF      H71    C7     C3      109.470    3.000
 PYF      H72    C7     C3      109.470    3.000
 PYF      C7     C3     C2      120.000    3.000
 PYF      C7     C3     C4      120.000    3.000
 PYF      C2     C3     C4      120.000    3.000
 PYF      C3     C2     H2      120.000    3.000
 PYF      C3     C2     N1      120.000    3.000
 PYF      H2     C2     N1      120.000    3.000
 PYF      C3     C4     H4      120.000    3.000
 PYF      C3     C4     C5      120.000    3.000
 PYF      H4     C4     C5      120.000    3.000
 PYF      C4     C5     H5      120.000    3.000
 PYF      C4     C5     C6      120.000    3.000
 PYF      H5     C5     C6      120.000    3.000
 PYF      C5     C6     H6      120.000    3.000
 PYF      C5     C6     N1      120.000    3.000
 PYF      H6     C6     N1      120.000    3.000
 PYF      C6     N1     C2      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
 PYF      var_1    HO7    O7     C7     C3      -179.954   20.000   1
 PYF      var_2    O7     C7     C3     C4        89.997   20.000   2
 PYF      CONST_1  C7     C3     C2     N1       180.000    0.000   0
 PYF      CONST_2  C7     C3     C4     C5       180.000    0.000   0
 PYF      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 PYF      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 PYF      CONST_5  C5     C6     N1     C2         0.000    0.000   0
 PYF      CONST_6  C6     N1     C2     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
 PYF      plan-1    N1        0.020
 PYF      plan-1    C2        0.020
 PYF      plan-1    C6        0.020
 PYF      plan-1    C3        0.020
 PYF      plan-1    C4        0.020
 PYF      plan-1    C5        0.020
 PYF      plan-1    H2        0.020
 PYF      plan-1    C7        0.020
 PYF      plan-1    H4        0.020
 PYF      plan-1    H5        0.020
 PYF      plan-1    H6        0.020
# ------------------------------------------------------
