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
ATJ      ATJ 'ETHYL HYDROGEN PHOSPHONATE          ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATJ
#
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
 ATJ           O1     O    O         0.000      0.000    0.000    0.000
 ATJ           P      P    P         0.000     -0.969   -0.430    1.070
 ATJ           HP1    H    H         0.000     -0.327   -0.554    2.289
 ATJ           OA1    O    OH1       0.000     -1.724   -1.814    0.674
 ATJ           H1A1   H    H         0.000     -1.545   -2.242   -0.177
 ATJ           O2B    O    O2        0.000     -2.235    0.583    1.189
 ATJ           C2B    C    CH2       0.000     -2.027    1.850    1.790
 ATJ           H2B1   H    H         0.000     -1.278    2.407    1.223
 ATJ           H2B2   H    H         0.000     -1.681    1.717    2.817
 ATJ           C1B    C    CH3       0.000     -3.334    2.615    1.791
 ATJ           H1B3   H    H         0.000     -3.670    2.744    0.795
 ATJ           H1B2   H    H         0.000     -4.060    2.074    2.341
 ATJ           H1B1   H    H         0.000     -3.188    3.563    2.240
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
 ATJ      O1     n/a    P      START
 ATJ      P      O1     O2B    .
 ATJ      HP1    P      .      .
 ATJ      OA1    P      H1A1   .
 ATJ      H1A1   OA1    .      .
 ATJ      O2B    P      C2B    .
 ATJ      C2B    O2B    C1B    .
 ATJ      H2B1   C2B    .      .
 ATJ      H2B2   C2B    .      .
 ATJ      C1B    C2B    H1B1   .
 ATJ      H1B3   C1B    .      .
 ATJ      H1B2   C1B    .      .
 ATJ      H1B1   C1B    .      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
 ATJ      OA1    P         single      1.610    0.020
 ATJ      P      O1        double      1.480    0.020
 ATJ      O2B    P         single      1.610    0.020
 ATJ      H1A1   OA1       single      0.967    0.020
 ATJ      C2B    O2B       single      1.426    0.020
 ATJ      C1B    C2B       single      1.513    0.020
 ATJ      H2B1   C2B       single      1.092    0.020
 ATJ      H2B2   C2B       single      1.092    0.020
 ATJ      H1B1   C1B       single      1.059    0.020
 ATJ      H1B2   C1B       single      1.059    0.020
 ATJ      H1B3   C1B       single      1.059    0.020
 ATJ      HP1    P         single      1.383    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
 ATJ      O1     P      HP1     109.500    3.000
 ATJ      O1     P      OA1     109.500    3.000
 ATJ      O1     P      O2B     109.500    3.000
 ATJ      HP1    P      OA1     109.500    3.000
 ATJ      HP1    P      O2B     109.500    3.000
 ATJ      OA1    P      O2B     109.500    3.000
 ATJ      P      OA1    H1A1    120.000    3.000
 ATJ      P      O2B    C2B     120.500    3.000
 ATJ      O2B    C2B    H2B1    109.470    3.000
 ATJ      O2B    C2B    H2B2    109.470    3.000
 ATJ      O2B    C2B    C1B     109.470    3.000
 ATJ      H2B1   C2B    H2B2    107.900    3.000
 ATJ      H2B1   C2B    C1B     109.470    3.000
 ATJ      H2B2   C2B    C1B     109.470    3.000
 ATJ      C2B    C1B    H1B3    109.470    3.000
 ATJ      C2B    C1B    H1B2    109.470    3.000
 ATJ      C2B    C1B    H1B1    109.470    3.000
 ATJ      H1B3   C1B    H1B2    109.470    3.000
 ATJ      H1B3   C1B    H1B1    109.470    3.000
 ATJ      H1B2   C1B    H1B1    109.470    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
 ATJ      var_1    O1     P      OA1    H1A1      -1.855   20.000   1
 ATJ      var_2    O1     P      O2B    C2B      -73.938   20.000   1
 ATJ      var_3    P      O2B    C2B    C1B     -179.997   20.000   1
 ATJ      var_4    O2B    C2B    C1B    H1B1     179.990   20.000   3
# ------------------------------------------------------
