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
SEP      SEP 'PHOSPHOSERINE                       ' peptide            16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEP
#
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
 SEP           N      N    NH2       0.000      0.000    0.000    0.000
 SEP           HN1    H    H         0.000      0.712   -0.553    0.463
 SEP           HN2    H    H         0.000      0.151    0.305   -0.955
 SEP           CA     C    CH1       0.000     -1.238    0.356    0.706
 SEP           HA     H    H         0.000     -1.281    1.446    0.842
 SEP           CB     C    CH2       0.000     -2.443   -0.102   -0.117
 SEP           HB2    H    H         0.000     -3.363    0.160    0.409
 SEP           HB3    H    H         0.000     -2.399   -1.185   -0.253
 SEP           OG     O    O2        0.000     -2.422    0.540   -1.392
 SEP           P      P    P         0.000     -3.711    0.015   -2.200
 SEP           O1P    O    OP       -0.666     -4.966    0.378   -1.437
 SEP           O2P    O    OP       -0.666     -3.747    0.660   -3.568
 SEP           O3P    O    OP       -0.666     -3.632   -1.488   -2.353
 SEP           C      C    C         0.000     -1.260   -0.319    2.051
 SEP           O      O    OC       -0.500     -0.685   -1.419    2.209
 SEP           OXT    O    OC       -0.500     -1.855    0.218    3.012
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
 SEP      N      n/a    CA     START
 SEP      HN1    N      .      .
 SEP      HN2    N      .      .
 SEP      CA     N      C      .
 SEP      HA     CA     .      .
 SEP      CB     CA     OG     .
 SEP      HB2    CB     .      .
 SEP      HB3    CB     .      .
 SEP      OG     CB     P      .
 SEP      P      OG     O3P    .
 SEP      O1P    P      .      .
 SEP      O2P    P      .      .
 SEP      O3P    P      .      .
 SEP      C      CA     .      END
 SEP      O      C      .      .
 SEP      OXT    C      .      .
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
 SEP      CA     N         single      1.450    0.020
 SEP      CB     CA        single      1.524    0.020
 SEP      C      CA        single      1.500    0.020
 SEP      HA     CA        single      1.099    0.020
 SEP      OG     CB        single      1.426    0.020
 SEP      HB2    CB        single      1.092    0.020
 SEP      HB3    CB        single      1.092    0.020
 SEP      P      OG        single      1.610    0.020
 SEP      O      C         deloc       1.250    0.020
 SEP      OXT    C         deloc       1.250    0.020
 SEP      O1P    P         deloc       1.510    0.020
 SEP      O2P    P         deloc       1.510    0.020
 SEP      O3P    P         deloc       1.510    0.020
 SEP      HN1    N         single      1.010    0.020
 SEP      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
 SEP      HN1    N      HN2     120.000    3.000
 SEP      HN1    N      CA      120.000    3.000
 SEP      HN2    N      CA      120.000    3.000
 SEP      N      CA     HA      109.470    3.000
 SEP      N      CA     CB      109.470    3.000
 SEP      N      CA     C       109.470    3.000
 SEP      HA     CA     CB      108.340    3.000
 SEP      HA     CA     C       108.810    3.000
 SEP      CB     CA     C       109.470    3.000
 SEP      CA     CB     HB2     109.470    3.000
 SEP      CA     CB     HB3     109.470    3.000
 SEP      CA     CB     OG      109.470    3.000
 SEP      HB2    CB     HB3     107.900    3.000
 SEP      HB2    CB     OG      109.470    3.000
 SEP      HB3    CB     OG      109.470    3.000
 SEP      CB     OG     P       120.500    3.000
 SEP      OG     P      O1P     108.200    3.000
 SEP      OG     P      O2P     108.200    3.000
 SEP      OG     P      O3P     108.200    3.000
 SEP      O1P    P      O2P     119.900    3.000
 SEP      O1P    P      O3P     119.900    3.000
 SEP      O2P    P      O3P     119.900    3.000
 SEP      CA     C      O       118.500    3.000
 SEP      CA     C      OXT     118.500    3.000
 SEP      O      C      OXT     123.000    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
 SEP      var_1    HN2    N      CA     C        175.000   20.000   1
 SEP      var_2    N      CA     CB     OG       -60.077   20.000   3
 SEP      var_3    CA     CB     OG     P       -179.978   20.000   1
 SEP      var_4    CB     OG     P      O3P      -59.907   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
 SEP      chir_01  CA     N      CB     C         negativ
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
 SEP      plan-1    N         0.020
 SEP      plan-1    CA        0.020
 SEP      plan-1    HN1       0.020
 SEP      plan-1    HN2       0.020
 SEP      plan-2    C         0.020
 SEP      plan-2    CA        0.020
 SEP      plan-2    O         0.020
 SEP      plan-2    OXT       0.020
# ------------------------------------------------------
