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
PSE      PSE 'O-PHOSPHOETHANOLAMINE               ' non-polymer        18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSE
#
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
 PSE           O4P    O    OP       -0.666      0.000    0.000    0.000
 PSE           P      P    P         0.000     -0.915    1.205    0.018
 PSE           O2P    O    OP       -0.666     -1.592    1.345   -1.328
 PSE           O3P    O    OP       -0.666     -0.105    2.449    0.308
 PSE           O1P    O    O2        0.000     -2.031    1.012    1.162
 PSE           C3     C    CH2       0.000     -2.759   -0.171    0.835
 PSE           H31    H    H         0.000     -2.076   -1.022    0.811
 PSE           H32    H    H         0.000     -3.224   -0.051   -0.146
 PSE           C2     C    CH1       0.000     -3.842   -0.413    1.888
 PSE           H2     H    H         0.000     -4.529    0.444    1.910
 PSE           N2     N    NH2       0.000     -3.215   -0.572    3.206
 PSE           HN22   H    H         0.000     -3.414   -1.389    3.772
 PSE           HN21   H    H         0.000     -2.580    0.134    3.559
 PSE           C1     C    CH2       0.000     -4.621   -1.682    1.537
 PSE           H11    H    H         0.000     -3.938   -2.533    1.513
 PSE           H12    H    H         0.000     -5.086   -1.563    0.556
 PSE           O1     O    OH1       0.000     -5.632   -1.907    2.521
 PSE           HO1    H    H         0.000     -6.125   -2.709    2.298
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
 PSE      O4P    n/a    P      START
 PSE      P      O4P    O1P    .
 PSE      O2P    P      .      .
 PSE      O3P    P      .      .
 PSE      O1P    P      C3     .
 PSE      C3     O1P    C2     .
 PSE      H31    C3     .      .
 PSE      H32    C3     .      .
 PSE      C2     C3     C1     .
 PSE      H2     C2     .      .
 PSE      N2     C2     HN21   .
 PSE      HN22   N2     .      .
 PSE      HN21   N2     .      .
 PSE      C1     C2     O1     .
 PSE      H11    C1     .      .
 PSE      H12    C1     .      .
 PSE      O1     C1     HO1    .
 PSE      HO1    O1     .      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
 PSE      N2     C2        single      1.450    0.020
 PSE      HN21   N2        single      1.010    0.020
 PSE      HN22   N2        single      1.010    0.020
 PSE      C1     C2        single      1.524    0.020
 PSE      C2     C3        single      1.524    0.020
 PSE      H2     C2        single      1.099    0.020
 PSE      O1     C1        single      1.432    0.020
 PSE      H11    C1        single      1.092    0.020
 PSE      H12    C1        single      1.092    0.020
 PSE      HO1    O1        single      0.967    0.020
 PSE      C3     O1P       single      1.426    0.020
 PSE      H31    C3        single      1.092    0.020
 PSE      H32    C3        single      1.092    0.020
 PSE      O1P    P         single      1.610    0.020
 PSE      O2P    P         deloc       1.510    0.020
 PSE      O3P    P         deloc       1.510    0.020
 PSE      P      O4P       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
 PSE      O4P    P      O2P     119.900    3.000
 PSE      O4P    P      O3P     119.900    3.000
 PSE      O4P    P      O1P     108.200    3.000
 PSE      O2P    P      O3P     119.900    3.000
 PSE      O2P    P      O1P     108.200    3.000
 PSE      O3P    P      O1P     108.200    3.000
 PSE      P      O1P    C3      120.500    3.000
 PSE      O1P    C3     H31     109.470    3.000
 PSE      O1P    C3     H32     109.470    3.000
 PSE      O1P    C3     C2      109.470    3.000
 PSE      H31    C3     H32     107.900    3.000
 PSE      H31    C3     C2      109.470    3.000
 PSE      H32    C3     C2      109.470    3.000
 PSE      C3     C2     H2      108.340    3.000
 PSE      C3     C2     N2      109.470    3.000
 PSE      C3     C2     C1      109.470    3.000
 PSE      H2     C2     N2      109.470    3.000
 PSE      H2     C2     C1      108.340    3.000
 PSE      N2     C2     C1      109.470    3.000
 PSE      C2     N2     HN22    120.000    3.000
 PSE      C2     N2     HN21    120.000    3.000
 PSE      HN22   N2     HN21    120.000    3.000
 PSE      C2     C1     H11     109.470    3.000
 PSE      C2     C1     H12     109.470    3.000
 PSE      C2     C1     O1      109.470    3.000
 PSE      H11    C1     H12     107.900    3.000
 PSE      H11    C1     O1      109.470    3.000
 PSE      H12    C1     O1      109.470    3.000
 PSE      C1     O1     HO1     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
 PSE      var_1    O4P    P      O1P    C3       -60.018   20.000   1
 PSE      var_2    P      O1P    C3     C2      -180.000   20.000   1
 PSE      var_3    O1P    C3     C2     C1      -179.978   20.000   3
 PSE      var_4    C3     C2     N2     HN21      53.655   20.000   1
 PSE      var_5    C3     C2     C1     O1       179.992   20.000   3
 PSE      var_6    C2     C1     O1     HO1      179.966   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PSE      chir_01  C2     N2     C1     C3        positiv
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
 PSE      plan-1    N2        0.020
 PSE      plan-1    C2        0.000
 PSE      plan-1    HN21      0.000
 PSE      plan-1    HN22      0.000
# ------------------------------------------------------
