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
SDB      SDB '"(4S)-2-[(1S)-1-amino-2-hydroxyethyl' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SDB
#
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
 SDB           OXT    O    OC       -0.500      0.000    0.000    0.000
 SDB           C      C    C         0.000     -1.154   -0.396    0.276
 SDB           O      O    OC       -0.500     -1.314   -1.399    1.008
 SDB           CA1    C    CH1       0.000     -2.352    0.338   -0.268
 SDB           HA1    H    H         0.000     -2.175    0.622   -1.315
 SDB           N1     N    NH1       0.000     -3.547   -0.517   -0.176
 SDB           H1     H    H         0.000     -3.456   -1.517   -0.060
 SDB           C1     C    C         0.000     -4.783    0.067   -0.252
 SDB           CA     C    CH1       0.000     -5.990   -0.813   -0.449
 SDB           HA     H    H         0.000     -6.844   -0.392    0.100
 SDB           CB     C    CH2       0.000     -6.328   -0.889   -1.939
 SDB           HB1C   H    H         0.000     -5.516   -1.388   -2.471
 SDB           HB2C   H    H         0.000     -6.455    0.121   -2.335
 SDB           OG     O    OH1       0.000     -7.540   -1.627   -2.115
 SDB           HG     H    H         0.000     -7.753   -1.674   -3.057
 SDB           N      N    NH2       0.000     -5.700   -2.162    0.056
 SDB           HN2    H    H         0.000     -6.260   -2.561    0.801
 SDB           HN1    H    H         0.000     -4.939   -2.703   -0.337
 SDB           NE     N    N         0.000     -4.953    1.335   -0.162
 SDB           CG     C    CH2       0.000     -3.866    2.290    0.017
 SDB           HG1C   H    H         0.000     -4.191    3.069    0.711
 SDB           HG2C   H    H         0.000     -3.629    2.741   -0.949
 SDB           CB1    C    CH2       0.000     -2.624    1.593    0.575
 SDB           HB12   H    H         0.000     -2.793    1.305    1.615
 SDB           HB11   H    H         0.000     -1.763    2.263    0.520
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
 SDB      OXT    n/a    C      START
 SDB      C      OXT    CA1    .
 SDB      O      C      .      .
 SDB      CA1    C      N1     .
 SDB      HA1    CA1    .      .
 SDB      N1     CA1    C1     .
 SDB      H1     N1     .      .
 SDB      C1     N1     NE     .
 SDB      CA     C1     N      .
 SDB      HA     CA     .      .
 SDB      CB     CA     OG     .
 SDB      HB1C   CB     .      .
 SDB      HB2C   CB     .      .
 SDB      OG     CB     HG     .
 SDB      HG     OG     .      .
 SDB      N      CA     HN1    .
 SDB      HN2    N      .      .
 SDB      HN1    N      .      .
 SDB      NE     C1     CG     .
 SDB      CG     NE     CB1    .
 SDB      HG1C   CG     .      .
 SDB      HG2C   CG     .      .
 SDB      CB1    CG     HB11   .
 SDB      HB12   CB1    .      .
 SDB      HB11   CB1    .      END
 SDB      CA1    CB1    .    ADD
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
 SDB      O      C         deloc       1.250    0.020
 SDB      CA1    C         single      1.500    0.020
 SDB      C      OXT       deloc       1.250    0.020
 SDB      CA1    CB1       single      1.524    0.020
 SDB      N1     CA1       single      1.450    0.020
 SDB      CB1    CG        single      1.524    0.020
 SDB      CG     NE        single      1.455    0.020
 SDB      NE     C1        double      1.260    0.020
 SDB      C1     N1        single      1.330    0.020
 SDB      CA     C1        single      1.500    0.020
 SDB      N      CA        single      1.450    0.020
 SDB      CB     CA        single      1.524    0.020
 SDB      OG     CB        single      1.432    0.020
 SDB      HA1    CA1       single      1.099    0.020
 SDB      HB11   CB1       single      1.092    0.020
 SDB      HB12   CB1       single      1.092    0.020
 SDB      H1     N1        single      1.010    0.020
 SDB      HG1C   CG        single      1.092    0.020
 SDB      HG2C   CG        single      1.092    0.020
 SDB      HA     CA        single      1.099    0.020
 SDB      HN1    N         single      1.010    0.020
 SDB      HN2    N         single      1.010    0.020
 SDB      HB1C   CB        single      1.092    0.020
 SDB      HB2C   CB        single      1.092    0.020
 SDB      HG     OG        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
 SDB      OXT    C      O       123.000    3.000
 SDB      OXT    C      CA1     118.500    3.000
 SDB      O      C      CA1     118.500    3.000
 SDB      C      CA1    HA1     108.810    3.000
 SDB      C      CA1    N1      111.600    3.000
 SDB      C      CA1    CB1     109.470    3.000
 SDB      HA1    CA1    N1      108.550    3.000
 SDB      HA1    CA1    CB1     108.340    3.000
 SDB      N1     CA1    CB1     110.000    3.000
 SDB      CA1    N1     H1      118.500    3.000
 SDB      CA1    N1     C1      121.500    3.000
 SDB      H1     N1     C1      120.000    3.000
 SDB      N1     C1     CA      116.500    3.000
 SDB      N1     C1     NE      120.000    3.000
 SDB      CA     C1     NE      116.500    3.000
 SDB      C1     CA     HA      108.810    3.000
 SDB      C1     CA     CB      109.470    3.000
 SDB      C1     CA     N       109.470    3.000
 SDB      HA     CA     CB      108.340    3.000
 SDB      HA     CA     N       109.470    3.000
 SDB      CB     CA     N       109.470    3.000
 SDB      CA     CB     HB1C    109.470    3.000
 SDB      CA     CB     HB2C    109.470    3.000
 SDB      CA     CB     OG      109.470    3.000
 SDB      HB1C   CB     HB2C    107.900    3.000
 SDB      HB1C   CB     OG      109.470    3.000
 SDB      HB2C   CB     OG      109.470    3.000
 SDB      CB     OG     HG      109.470    3.000
 SDB      CA     N      HN2     120.000    3.000
 SDB      CA     N      HN1     120.000    3.000
 SDB      HN2    N      HN1     120.000    3.000
 SDB      C1     NE     CG      127.000    3.000
 SDB      NE     CG     HG1C    109.470    3.000
 SDB      NE     CG     HG2C    109.470    3.000
 SDB      NE     CG     CB1     105.000    3.000
 SDB      HG1C   CG     HG2C    107.900    3.000
 SDB      HG1C   CG     CB1     109.470    3.000
 SDB      HG2C   CG     CB1     109.470    3.000
 SDB      CG     CB1    HB12    109.470    3.000
 SDB      CG     CB1    HB11    109.470    3.000
 SDB      CG     CB1    CA1     111.000    3.000
 SDB      HB12   CB1    HB11    107.900    3.000
 SDB      HB12   CB1    CA1     109.470    3.000
 SDB      HB11   CB1    CA1     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
 SDB      var_1    OXT    C      CA1    N1       162.415   20.000   3
 SDB      var_2    C      CA1    CB1    CG       180.000   20.000   3
 SDB      var_3    C      CA1    N1     C1       150.000   20.000   3
 SDB      CONST_1  CA1    N1     C1     NE         0.000    0.000   0
 SDB      var_4    N1     C1     CA     N         24.977   20.000   3
 SDB      var_5    C1     CA     CB     OG      -175.003   20.000   3
 SDB      var_6    CA     CB     OG     HG       179.950   20.000   1
 SDB      var_7    C1     CA     N      HN1      -59.932   20.000   1
 SDB      CONST_2  N1     C1     NE     CG         0.000    0.000   0
 SDB      var_8    C1     NE     CG     CB1      -30.000   20.000   1
 SDB      var_9    NE     CG     CB1    CA1       60.000   20.000   3
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
 SDB      chir_01  CA1    C      CB1    N1        positiv
 SDB      chir_02  CA     C1     N      CB        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
 SDB      plan-1    C         0.020
 SDB      plan-1    O         0.020
 SDB      plan-1    CA1       0.020
 SDB      plan-1    OXT       0.020
 SDB      plan-2    NE        0.020
 SDB      plan-2    CG        0.020
 SDB      plan-2    C1        0.020
 SDB      plan-3    N1        0.020
 SDB      plan-3    CA1       0.020
 SDB      plan-3    C1        0.020
 SDB      plan-3    H1        0.020
 SDB      plan-4    C1        0.020
 SDB      plan-4    NE        0.020
 SDB      plan-4    N1        0.020
 SDB      plan-4    CA        0.020
 SDB      plan-4    H1        0.020
 SDB      plan-5    N         0.020
 SDB      plan-5    CA        0.020
 SDB      plan-5    HN1       0.020
 SDB      plan-5    HN2       0.020
# ------------------------------------------------------
