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
OPE      OPE 'PHOSPHORIC ACID MONO-(2-AMINO-ETHYL)' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPE
#
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
 OPE           O3     O    OP       -0.666      0.000    0.000    0.000
 OPE           P      P    P         0.000     -1.153   -0.973   -0.108
 OPE           O1     O    OP       -0.666     -1.927   -0.696   -1.379
 OPE           O2     O    OP       -0.666     -0.617   -2.388   -0.143
 OPE           O4     O    O2        0.000     -2.125   -0.797    1.161
 OPE           CA     C    CH2       0.000     -2.596    0.551    1.139
 OPE           HA1    H    H         0.000     -3.137    0.731    0.207
 OPE           HA2    H    H         0.000     -1.746    1.234    1.202
 OPE           CB     C    CH2       0.000     -3.530    0.785    2.326
 OPE           HB1    H    H         0.000     -4.380    0.103    2.260
 OPE           HB2    H    H         0.000     -3.890    1.816    2.307
 OPE           N      N    NH2       0.000     -2.801    0.543    3.578
 OPE           HN2    H    H         0.000     -1.827    0.265    3.557
 OPE           HN1    H    H         0.000     -3.268    0.653    4.471
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
 OPE      O3     n/a    P      START
 OPE      P      O3     O4     .
 OPE      O1     P      .      .
 OPE      O2     P      .      .
 OPE      O4     P      CA     .
 OPE      CA     O4     CB     .
 OPE      HA1    CA     .      .
 OPE      HA2    CA     .      .
 OPE      CB     CA     N      .
 OPE      HB1    CB     .      .
 OPE      HB2    CB     .      .
 OPE      N      CB     HN1    .
 OPE      HN2    N      .      .
 OPE      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
 OPE      CB     CA        single      1.524    0.020
 OPE      CA     O4        single      1.426    0.020
 OPE      HA1    CA        single      1.092    0.020
 OPE      HA2    CA        single      1.092    0.020
 OPE      N      CB        single      1.450    0.020
 OPE      HB1    CB        single      1.092    0.020
 OPE      HB2    CB        single      1.092    0.020
 OPE      O1     P         deloc       1.510    0.020
 OPE      O2     P         deloc       1.510    0.020
 OPE      P      O3        deloc       1.510    0.020
 OPE      O4     P         single      1.610    0.020
 OPE      HN1    N         single      1.010    0.020
 OPE      HN2    N         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
 OPE      O3     P      O1      119.900    3.000
 OPE      O3     P      O2      119.900    3.000
 OPE      O3     P      O4      108.200    3.000
 OPE      O1     P      O2      119.900    3.000
 OPE      O1     P      O4      108.200    3.000
 OPE      O2     P      O4      108.200    3.000
 OPE      P      O4     CA      120.500    3.000
 OPE      O4     CA     HA1     109.470    3.000
 OPE      O4     CA     HA2     109.470    3.000
 OPE      O4     CA     CB      109.470    3.000
 OPE      HA1    CA     HA2     107.900    3.000
 OPE      HA1    CA     CB      109.470    3.000
 OPE      HA2    CA     CB      109.470    3.000
 OPE      CA     CB     HB1     109.470    3.000
 OPE      CA     CB     HB2     109.470    3.000
 OPE      CA     CB     N       109.470    3.000
 OPE      HB1    CB     HB2     107.900    3.000
 OPE      HB1    CB     N       109.470    3.000
 OPE      HB2    CB     N       109.470    3.000
 OPE      CB     N      HN2     120.000    3.000
 OPE      CB     N      HN1     120.000    3.000
 OPE      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
 OPE      var_1    O3     P      O4     CA        59.956   20.000   1
 OPE      var_2    P      O4     CA     CB      -179.977   20.000   1
 OPE      var_3    O4     CA     CB     N         60.007   20.000   3
 OPE      var_4    CA     CB     N      HN1      179.961   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
 OPE      plan-1    N         0.020
 OPE      plan-1    CB        0.000
 OPE      plan-1    HN1       0.000
 OPE      plan-1    HN2       0.000
# ------------------------------------------------------
