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
PCT      PCT 'PHOSPHONOACETAMIDE                  ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCT
#
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
 PCT           O1     O    O         0.000      0.000    0.000    0.000
 PCT           C1     C    C         0.000     -0.529   -0.255   -1.061
 PCT           N1     N    NH2       0.000      0.010    0.197   -2.209
 PCT           HN12   H    H         0.000     -0.429   -0.014   -3.097
 PCT           HN11   H    H         0.000      0.858    0.750   -2.191
 PCT           C1P    C    CH2       0.000     -1.791   -1.079   -1.093
 PCT           H1P1   H    H         0.000     -1.795   -1.772   -0.249
 PCT           H1P2   H    H         0.000     -1.833   -1.645   -2.027
 PCT           P      P    P         0.000     -3.238    0.022   -0.984
 PCT           O1P    O    O         0.000     -3.232    0.961   -2.127
 PCT           O3P    O    OH1       0.000     -3.176    0.853    0.393
 PCT           HOP3   H    H         0.000     -3.173    0.386    1.240
 PCT           O2P    O    OH1       0.000     -4.586   -0.857   -1.019
 PCT           HOP2   H    H         0.000     -5.448   -0.422   -0.970
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
 PCT      O1     n/a    C1     START
 PCT      C1     O1     C1P    .
 PCT      N1     C1     HN11   .
 PCT      HN12   N1     .      .
 PCT      HN11   N1     .      .
 PCT      C1P    C1     P      .
 PCT      H1P1   C1P    .      .
 PCT      H1P2   C1P    .      .
 PCT      P      C1P    O2P    .
 PCT      O1P    P      .      .
 PCT      O3P    P      HOP3   .
 PCT      HOP3   O3P    .      .
 PCT      O2P    P      HOP2   .
 PCT      HOP2   O2P    .      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
 PCT      O1P    P         double      1.480    0.020
 PCT      O2P    P         single      1.610    0.020
 PCT      O3P    P         single      1.610    0.020
 PCT      P      C1P       single      1.812    0.020
 PCT      HOP2   O2P       single      0.967    0.020
 PCT      HOP3   O3P       single      0.967    0.020
 PCT      C1P    C1        single      1.510    0.020
 PCT      H1P1   C1P       single      1.092    0.020
 PCT      H1P2   C1P       single      1.092    0.020
 PCT      C1     O1        double      1.220    0.020
 PCT      N1     C1        single      1.332    0.020
 PCT      HN11   N1        single      1.010    0.020
 PCT      HN12   N1        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
 PCT      O1     C1     N1      123.000    3.000
 PCT      O1     C1     C1P     120.500    3.000
 PCT      N1     C1     C1P     116.500    3.000
 PCT      C1     N1     HN12    120.000    3.000
 PCT      C1     N1     HN11    120.000    3.000
 PCT      HN12   N1     HN11    120.000    3.000
 PCT      C1     C1P    H1P1    109.470    3.000
 PCT      C1     C1P    H1P2    109.470    3.000
 PCT      C1     C1P    P       109.500    3.000
 PCT      H1P1   C1P    H1P2    107.900    3.000
 PCT      H1P1   C1P    P       109.500    3.000
 PCT      H1P2   C1P    P       109.500    3.000
 PCT      C1P    P      O1P     109.500    3.000
 PCT      C1P    P      O3P     109.500    3.000
 PCT      C1P    P      O2P     109.500    3.000
 PCT      O1P    P      O3P     109.500    3.000
 PCT      O1P    P      O2P     109.500    3.000
 PCT      O3P    P      O2P     109.500    3.000
 PCT      P      O3P    HOP3    120.000    3.000
 PCT      P      O2P    HOP2    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
 PCT      CONST_1  O1     C1     N1     HN11       0.000    0.000   0
 PCT      var_1    O1     C1     C1P    P         90.070   20.000   3
 PCT      var_2    C1     C1P    P      O2P      179.943   20.000   1
 PCT      var_3    C1P    P      O3P    HOP3     -59.983   20.000   1
 PCT      var_4    C1P    P      O2P    HOP2     179.983   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
 PCT      plan-1    C1        0.020
 PCT      plan-1    C1P       0.020
 PCT      plan-1    O1        0.020
 PCT      plan-1    N1        0.020
 PCT      plan-1    HN12      0.020
 PCT      plan-1    HN11      0.020
 PCT      plan-2    N1        0.020
 PCT      plan-2    C1        0.020
 PCT      plan-2    HN11      0.020
 PCT      plan-2    HN12      0.020
# ------------------------------------------------------
