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
3PO      3PO 'TRIPHOSPHATE                        ' non-polymer        13  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PO
#
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
 3PO           "O5'"  O    OP       -0.666      0.000    0.000    0.000
 3PO           PA     P    P         0.000     -0.248   -0.519    1.399
 3PO           O1A    O    OP       -0.666     -0.209    0.632    2.380
 3PO           O2A    O    OP       -0.666      0.822   -1.526    1.761
 3PO           O3A    O    O2        0.000     -1.693   -1.227    1.461
 3PO           PB     P    P         0.000     -2.778   -0.105    1.067
 3PO           O1B    O    OP       -0.500     -2.700    1.017    2.034
 3PO           O2B    O    OP       -0.500     -2.496    0.398   -0.299
 3PO           O3B    O    O2        0.000     -4.253   -0.747    1.109
 3PO           PG     P    P         0.000     -5.282    0.424    0.708
 3PO           O1G    O    OP       -0.666     -5.163    1.560    1.700
 3PO           O2G    O    OP       -0.666     -6.695   -0.117    0.728
 3PO           O3G    O    OP       -0.666     -4.955    0.929   -0.681
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
 3PO      "O5'"  n/a    PA     START
 3PO      PA     "O5'"  O3A    .
 3PO      O1A    PA     .      .
 3PO      O2A    PA     .      .
 3PO      O3A    PA     PB     .
 3PO      PB     O3A    O3B    .
 3PO      O1B    PB     .      .
 3PO      O2B    PB     .      .
 3PO      O3B    PB     PG     .
 3PO      PG     O3B    O3G    .
 3PO      O1G    PG     .      .
 3PO      O2G    PG     .      .
 3PO      O3G    PG     .      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
 3PO      O1G    PG        deloc       1.510    0.020
 3PO      O2G    PG        deloc       1.510    0.020
 3PO      O3G    PG        deloc       1.510    0.020
 3PO      PG     O3B       single      1.610    0.020
 3PO      O1B    PB        deloc       1.510    0.020
 3PO      O2B    PB        deloc       1.510    0.020
 3PO      O3B    PB        single      1.610    0.020
 3PO      PB     O3A       single      1.610    0.020
 3PO      O1A    PA        deloc       1.510    0.020
 3PO      O2A    PA        deloc       1.510    0.020
 3PO      O3A    PA        single      1.610    0.020
 3PO      PA     "O5'"     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
 3PO      "O5'"  PA     O1A     119.900    3.000
 3PO      "O5'"  PA     O2A     119.900    3.000
 3PO      "O5'"  PA     O3A     108.200    3.000
 3PO      O1A    PA     O2A     119.900    3.000
 3PO      O1A    PA     O3A     108.200    3.000
 3PO      O2A    PA     O3A     108.200    3.000
 3PO      PA     O3A    PB      120.500    3.000
 3PO      O3A    PB     O1B     108.200    3.000
 3PO      O3A    PB     O2B     108.200    3.000
 3PO      O3A    PB     O3B     102.600    3.000
 3PO      O1B    PB     O2B     119.900    3.000
 3PO      O1B    PB     O3B     108.200    3.000
 3PO      O2B    PB     O3B     108.200    3.000
 3PO      PB     O3B    PG      120.500    3.000
 3PO      O3B    PG     O1G     108.200    3.000
 3PO      O3B    PG     O2G     108.200    3.000
 3PO      O3B    PG     O3G     108.200    3.000
 3PO      O1G    PG     O2G     119.900    3.000
 3PO      O1G    PG     O3G     119.900    3.000
 3PO      O2G    PG     O3G     119.900    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
 3PO      var_1    "O5'"  PA     O3A    PB       -59.988   20.000   1
 3PO      var_2    PA     O3A    PB     O3B     -179.986   20.000   1
 3PO      var_3    O3A    PB     O3B    PG       179.986   20.000   1
 3PO      var_4    PB     O3B    PG     O3G       59.988   20.000   1
# ------------------------------------------------------
