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
SEE      SEE 'trihydroxy(L-serinato-kappaO~3~)bora' peptide            19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEE
#
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
 SEE           N      N    NH2       0.000      0.000    0.000    0.000
 SEE           HN1    H    H         0.000      0.858   -0.122   -0.524
 SEE           HN2    H    H         0.000     -0.236    0.918    0.360
 SEE           CA     C    CH1       0.000     -0.894   -1.142    0.237
 SEE           HA     H    H         0.000     -0.932   -1.360    1.313
 SEE           CB     C    CH2       0.000     -2.299   -0.801   -0.264
 SEE           HB2    H    H         0.000     -2.940   -1.680   -0.170
 SEE           HB3    H    H         0.000     -2.248   -0.500   -1.312
 SEE           OG     O    O2        0.000     -2.837    0.269    0.516
 SEE           B      B    B        -1.000     -4.097    0.648    0.144
 SEE           O3B    O    OH1       0.000     -4.082    1.066   -1.157
 SEE           H8     H    H         0.000     -4.899    1.354   -1.526
 SEE           O2B    O    OH1       0.000     -4.519    1.671    0.946
 SEE           H7     H    H         0.000     -4.006    2.461    0.942
 SEE           O1B    O    OH1       0.000     -4.949   -0.412    0.273
 SEE           H6     H    H         0.000     -4.759   -1.182   -0.235
 SEE           C      C    C         0.000     -0.375   -2.348   -0.503
 SEE           O      O    OC       -0.500      0.421   -2.202   -1.457
 SEE           OXT    O    OC       -0.500     -0.740   -3.495   -0.163
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
 SEE      N      n/a    CA     START
 SEE      HN1    N      .      .
 SEE      HN2    N      .      .
 SEE      CA     N      C      .
 SEE      HA     CA     .      .
 SEE      CB     CA     OG     .
 SEE      HB2    CB     .      .
 SEE      HB3    CB     .      .
 SEE      OG     CB     B      .
 SEE      B      OG     O1B    .
 SEE      O3B    B      H8     .
 SEE      H8     O3B    .      .
 SEE      O2B    B      H7     .
 SEE      H7     O2B    .      .
 SEE      O1B    B      H6     .
 SEE      H6     O1B    .      .
 SEE      C      CA     .      END
 SEE      O      C      .      .
 SEE      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
 SEE      CA     N         single      1.450    0.020
 SEE      CB     CA        single      1.524    0.020
 SEE      C      CA        single      1.500    0.020
 SEE      HA     CA        single      1.099    0.020
 SEE      OG     CB        single      1.426    0.020
 SEE      HB2    CB        single      1.092    0.020
 SEE      HB3    CB        single      1.092    0.020
 SEE      B      OG        single      1.434    0.020
 SEE      O1B    B         single      1.535    0.020
 SEE      O2B    B         single      1.535    0.020
 SEE      O3B    B         single      1.535    0.020
 SEE      O      C         deloc       1.250    0.020
 SEE      OXT    C         deloc       1.250    0.020
 SEE      H6     O1B       single      0.967    0.020
 SEE      H7     O2B       single      0.967    0.020
 SEE      H8     O3B       single      0.967    0.020
 SEE      HN1    N         single      1.010    0.020
 SEE      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
 SEE      HN1    N      HN2     120.000    3.000
 SEE      HN1    N      CA      120.000    3.000
 SEE      HN2    N      CA      120.000    3.000
 SEE      N      CA     HA      109.470    3.000
 SEE      N      CA     CB      109.470    3.000
 SEE      N      CA     C       109.470    3.000
 SEE      HA     CA     CB      108.340    3.000
 SEE      HA     CA     C       108.810    3.000
 SEE      CB     CA     C       109.470    3.000
 SEE      CA     CB     HB2     109.470    3.000
 SEE      CA     CB     HB3     109.470    3.000
 SEE      CA     CB     OG      109.470    3.000
 SEE      HB2    CB     HB3     107.900    3.000
 SEE      HB2    CB     OG      109.470    3.000
 SEE      HB3    CB     OG      109.470    3.000
 SEE      CB     OG     B       120.000    3.000
 SEE      OG     B      O3B     120.000    3.000
 SEE      OG     B      O2B     120.000    3.000
 SEE      OG     B      O1B     120.000    3.000
 SEE      O3B    B      O2B     120.000    3.000
 SEE      O3B    B      O1B     120.000    3.000
 SEE      O2B    B      O1B     120.000    3.000
 SEE      B      O3B    H8      120.000    3.000
 SEE      B      O2B    H7      120.000    3.000
 SEE      B      O1B    H6      120.000    3.000
 SEE      CA     C      O       118.500    3.000
 SEE      CA     C      OXT     118.500    3.000
 SEE      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
 SEE      var_1    HN2    N      CA     C        175.000   20.000   1
 SEE      var_2    N      CA     CB     OG       -64.953   20.000   3
 SEE      var_3    CA     CB     OG     B       -179.984   20.000   1
 SEE      var_4    CB     OG     B      O1B       60.001   20.000   1
 SEE      var_5    OG     B      O3B    H8      -179.956   20.000   1
 SEE      var_6    OG     B      O2B    H7        59.963   20.000   1
 SEE      var_7    OG     B      O1B    H6       -60.032   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
 SEE      chir_01  CA     N      CB     C         negativ
 SEE      chir_02  B      OG     O1B    O2B       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
 SEE      plan-1    N         0.020
 SEE      plan-1    CA        0.020
 SEE      plan-1    HN1       0.020
 SEE      plan-1    HN2       0.020
 SEE      plan-2    C         0.020
 SEE      plan-2    CA        0.020
 SEE      plan-2    O         0.020
 SEE      plan-2    OXT       0.020
# ------------------------------------------------------
