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
2HE      2HE '(2-hydroxyethyl)phosphonic acid     ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HE
#
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
 2HE           O1     O    O         0.000      0.000    0.000    0.000
 2HE           P      P    P         0.000     -1.470   -0.020    0.165
 2HE           O3     O    OH1       0.000     -2.119   -1.012   -0.924
 2HE           HO3    H    H         0.000     -1.993   -0.844   -1.868
 2HE           O2     O    OH1       0.000     -2.055    1.465   -0.046
 2HE           HO2    H    H         0.000     -3.005    1.625    0.028
 2HE           CA     C    CH2       0.000     -1.886   -0.604    1.842
 2HE           HA     H    H         0.000     -1.569   -1.643    1.954
 2HE           HAA    H    H         0.000     -2.965   -0.535    1.994
 2HE           CB     C    CH2       0.000     -1.167    0.265    2.876
 2HE           HB     H    H         0.000     -1.484    1.303    2.762
 2HE           HBA    H    H         0.000     -0.088    0.195    2.722
 2HE           O4     O    OH1       0.000     -1.493   -0.192    4.191
 2HE           HO4    H    H         0.000     -1.038    0.356    4.844
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
 2HE      O1     n/a    P      START
 2HE      P      O1     CA     .
 2HE      O3     P      HO3    .
 2HE      HO3    O3     .      .
 2HE      O2     P      HO2    .
 2HE      HO2    O2     .      .
 2HE      CA     P      CB     .
 2HE      HA     CA     .      .
 2HE      HAA    CA     .      .
 2HE      CB     CA     O4     .
 2HE      HB     CB     .      .
 2HE      HBA    CB     .      .
 2HE      O4     CB     HO4    .
 2HE      HO4    O4     .      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
 2HE      O3     P         single      1.610    0.020
 2HE      HO3    O3        single      0.967    0.020
 2HE      P      O1        double      1.480    0.020
 2HE      O2     P         single      1.610    0.020
 2HE      CA     P         single      1.812    0.020
 2HE      HO2    O2        single      0.967    0.020
 2HE      CB     CA        single      1.524    0.020
 2HE      HA     CA        single      1.092    0.020
 2HE      HAA    CA        single      1.092    0.020
 2HE      O4     CB        single      1.432    0.020
 2HE      HB     CB        single      1.092    0.020
 2HE      HBA    CB        single      1.092    0.020
 2HE      HO4    O4        single      0.967    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
 2HE      O1     P      O3      109.500    3.000
 2HE      O1     P      O2      109.500    3.000
 2HE      O1     P      CA      109.500    3.000
 2HE      O3     P      O2      109.500    3.000
 2HE      O3     P      CA      109.500    3.000
 2HE      O2     P      CA      109.500    3.000
 2HE      P      O3     HO3     120.000    3.000
 2HE      P      O2     HO2     120.000    3.000
 2HE      P      CA     HA      109.500    3.000
 2HE      P      CA     HAA     109.500    3.000
 2HE      P      CA     CB      109.500    3.000
 2HE      HA     CA     HAA     107.900    3.000
 2HE      HA     CA     CB      109.470    3.000
 2HE      HAA    CA     CB      109.470    3.000
 2HE      CA     CB     HB      109.470    3.000
 2HE      CA     CB     HBA     109.470    3.000
 2HE      CA     CB     O4      109.470    3.000
 2HE      HB     CB     HBA     107.900    3.000
 2HE      HB     CB     O4      109.470    3.000
 2HE      HBA    CB     O4      109.470    3.000
 2HE      CB     O4     HO4     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
 2HE      var_1    O1     P      O3     HO3      -60.042   20.000   1
 2HE      var_2    O1     P      O2     HO2      179.989   20.000   1
 2HE      var_3    O1     P      CA     CB        54.998   20.000   1
 2HE      var_4    P      CA     CB     O4       179.984   20.000   3
 2HE      var_5    CA     CB     O4     HO4      179.988   20.000   1
# ------------------------------------------------------
