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
PEP      PEP 'PHOSPHOENOLPYRUVATE                 ' non-polymer        12  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEP
#
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
 PEP           O3P    O    OP       -0.666      0.000    0.000    0.000
 PEP           P      P    P         0.000     -0.733   -0.380    1.268
 PEP           O1P    O    OP       -0.666     -0.969    0.859    2.104
 PEP           O2P    O    OP       -0.666      0.100   -1.368    2.055
 PEP           O2     O    O2        0.000     -2.147   -1.049    0.891
 PEP           C2     C    C         0.000     -2.888   -0.086    0.283
 PEP           C3     C    C2        0.000     -2.773    0.115   -1.030
 PEP           H32    H    H         0.000     -3.296    0.933   -1.503
 PEP           H31    H    H         0.000     -2.157   -0.538   -1.629
 PEP           C1     C    C         0.000     -3.819    0.737    1.075
 PEP           O1     O    OC       -0.500     -3.927    0.548    2.307
 PEP           "O2'"  O    OC       -0.500     -4.503    1.623    0.516
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
 PEP      O3P    n/a    P      START
 PEP      P      O3P    O2     .
 PEP      O1P    P      .      .
 PEP      O2P    P      .      .
 PEP      O2     P      C2     .
 PEP      C2     O2     C1     .
 PEP      C3     C2     H31    .
 PEP      H32    C3     .      .
 PEP      H31    C3     .      .
 PEP      C1     C2     "O2'"  .
 PEP      O1     C1     .      .
 PEP      "O2'"  C1     .      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
 PEP      O1     C1        deloc       1.250    0.020
 PEP      "O2'"  C1        deloc       1.250    0.020
 PEP      C1     C2        single      1.460    0.020
 PEP      C3     C2        double      1.320    0.020
 PEP      C2     O2        single      1.454    0.020
 PEP      H31    C3        single      1.077    0.020
 PEP      H32    C3        single      1.077    0.020
 PEP      O2     P         single      1.610    0.020
 PEP      O1P    P         deloc       1.510    0.020
 PEP      O2P    P         deloc       1.510    0.020
 PEP      P      O3P       deloc       1.510    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
 PEP      O3P    P      O1P     119.900    3.000
 PEP      O3P    P      O2P     119.900    3.000
 PEP      O3P    P      O2      108.200    3.000
 PEP      O1P    P      O2P     119.900    3.000
 PEP      O1P    P      O2      108.200    3.000
 PEP      O2P    P      O2      108.200    3.000
 PEP      P      O2     C2      120.000    3.000
 PEP      O2     C2     C3      120.000    3.000
 PEP      O2     C2     C1      120.000    3.000
 PEP      C3     C2     C1      120.000    3.000
 PEP      C2     C3     H32     120.000    3.000
 PEP      C2     C3     H31     120.000    3.000
 PEP      H32    C3     H31     120.000    3.000
 PEP      C2     C1     O1      120.000    3.000
 PEP      C2     C1     "O2'"   120.000    3.000
 PEP      O1     C1     "O2'"   123.000    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
 PEP      var_1    O3P    P      O2     C2       -64.704   20.000   1
 PEP      var_2    P      O2     C2     C1       -93.650   20.000   1
 PEP      CONST_1  O2     C2     C3     H31        5.202    0.000   0
 PEP      var_3    O2     C2     C1     "O2'"   -179.962   20.000   1
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
 PEP      plan-1    C1        0.020
 PEP      plan-1    O1        0.020
 PEP      plan-1    "O2'"     0.020
 PEP      plan-1    C2        0.020
 PEP      plan-2    C2        0.020
 PEP      plan-2    C1        0.020
 PEP      plan-2    C3        0.020
 PEP      plan-2    O2        0.020
 PEP      plan-2    H31       0.020
 PEP      plan-2    H32       0.020
# ------------------------------------------------------
