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
PYT      PYT '2-AMINOPROP-2-ENAMIDE               ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYT
#
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
 PYT           O      O    O         0.000      0.000    0.000    0.000
 PYT           C      C    C         0.000     -1.207    0.000   -0.144
 PYT           NT     N    NH2       0.000     -1.737    0.000   -1.382
 PYT           HT2    H    H         0.000     -2.742    0.000   -1.508
 PYT           HT1    H    H         0.000     -1.134    0.000   -2.196
 PYT           CA     C    C         0.000     -2.089    0.000    1.038
 PYT           CB     C    C2        0.000     -3.415    0.000    0.880
 PYT           HC2    H    H         0.000     -4.066    0.000    1.742
 PYT           HC1    H    H         0.000     -3.846    0.000   -0.110
 PYT           N      N    NH2       0.000     -1.538    0.000    2.323
 PYT           HN2    H    H         0.000     -0.526    0.000    2.466
 PYT           HN1    H    H         0.000     -2.134    0.000    3.155
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
 PYT      O      n/a    C      START
 PYT      C      O      CA     .
 PYT      NT     C      HT1    .
 PYT      HT2    NT     .      .
 PYT      HT1    NT     .      .
 PYT      CA     C      N      .
 PYT      CB     CA     HC1    .
 PYT      HC2    CB     .      .
 PYT      HC1    CB     .      .
 PYT      N      CA     HN1    .
 PYT      HN2    N      .      .
 PYT      HN1    N      .      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
 PYT      N      CA        single      1.332    0.020
 PYT      HN1    N         single      1.010    0.020
 PYT      HN2    N         single      1.010    0.020
 PYT      CB     CA        double      1.320    0.020
 PYT      CA     C         single      1.460    0.020
 PYT      HC1    CB        single      1.077    0.020
 PYT      HC2    CB        single      1.077    0.020
 PYT      NT     C         single      1.332    0.020
 PYT      C      O         double      1.220    0.020
 PYT      HT1    NT        single      1.010    0.020
 PYT      HT2    NT        single      1.010    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
 PYT      O      C      NT      123.000    3.000
 PYT      O      C      CA      120.500    3.000
 PYT      NT     C      CA      120.000    3.000
 PYT      C      NT     HT2     120.000    3.000
 PYT      C      NT     HT1     120.000    3.000
 PYT      HT2    NT     HT1     120.000    3.000
 PYT      C      CA     CB      120.000    3.000
 PYT      C      CA     N       120.000    3.000
 PYT      CB     CA     N       120.000    3.000
 PYT      CA     CB     HC2     120.000    3.000
 PYT      CA     CB     HC1     120.000    3.000
 PYT      HC2    CB     HC1     120.000    3.000
 PYT      CA     N      HN2     120.000    3.000
 PYT      CA     N      HN1     120.000    3.000
 PYT      HN2    N      HN1     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
 PYT      CONST_1  O      C      NT     HT1        0.000    0.000   0
 PYT      var_1    O      C      CA     N          0.000   20.000   1
 PYT      CONST_2  C      CA     CB     HC1        0.000    0.000   0
 PYT      CONST_3  C      CA     N      HN1      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
 PYT      plan-1    N         0.020
 PYT      plan-1    CA        0.020
 PYT      plan-1    HN1       0.020
 PYT      plan-1    HN2       0.020
 PYT      plan-2    CA        0.020
 PYT      plan-2    N         0.020
 PYT      plan-2    CB        0.020
 PYT      plan-2    C         0.020
 PYT      plan-2    HC1       0.020
 PYT      plan-2    HC2       0.020
 PYT      plan-2    HN2       0.020
 PYT      plan-2    HN1       0.020
 PYT      plan-3    C         0.020
 PYT      plan-3    CA        0.020
 PYT      plan-3    NT        0.020
 PYT      plan-3    O         0.020
 PYT      plan-3    HT2       0.020
 PYT      plan-3    HT1       0.020
 PYT      plan-4    NT        0.020
 PYT      plan-4    C         0.020
 PYT      plan-4    HT1       0.020
 PYT      plan-4    HT2       0.020
# ------------------------------------------------------
