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
SEL      SEL '2-AMINO-1,3-PROPANEDIOL             ' non-polymer        15   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEL
#
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
 SEL           OXT    O    OH1       0.000      0.000    0.000    0.000
 SEL           HXT    H    H         0.000      0.766   -0.430   -0.404
 SEL           C      C    CH2       0.000     -1.198   -0.611   -0.484
 SEL           H21    H    H         0.000     -1.196   -1.672   -0.224
 SEL           H22    H    H         0.000     -1.248   -0.504   -1.569
 SEL           CA     C    CH1       0.000     -2.411    0.069    0.154
 SEL           HA1    H    H         0.000     -2.314    0.039    1.249
 SEL           N      N    NH2       0.000     -2.480    1.467   -0.293
 SEL           HN2    H    H         0.000     -3.264    1.788   -0.848
 SEL           HN1    H    H         0.000     -1.744    2.119   -0.049
 SEL           CB     C    CH2       0.000     -3.686   -0.664   -0.266
 SEL           HB1    H    H         0.000     -3.597   -1.723   -0.014
 SEL           HB2    H    H         0.000     -3.828   -0.558   -1.344
 SEL           OG     O    OH1       0.000     -4.807   -0.102    0.421
 SEL           HOG    H    H         0.000     -5.613   -0.565    0.155
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
 SEL      OXT    n/a    C      START
 SEL      HXT    OXT    .      .
 SEL      C      OXT    CA     .
 SEL      H21    C      .      .
 SEL      H22    C      .      .
 SEL      CA     C      CB     .
 SEL      HA1    CA     .      .
 SEL      N      CA     HN1    .
 SEL      HN2    N      .      .
 SEL      HN1    N      .      .
 SEL      CB     CA     OG     .
 SEL      HB1    CB     .      .
 SEL      HB2    CB     .      .
 SEL      OG     CB     HOG    .
 SEL      HOG    OG     .      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
 SEL      N      CA        single      1.450    0.020
 SEL      HN1    N         single      1.010    0.020
 SEL      HN2    N         single      1.010    0.020
 SEL      CB     CA        single      1.524    0.020
 SEL      CA     C         single      1.524    0.020
 SEL      HA1    CA        single      1.099    0.020
 SEL      OG     CB        single      1.432    0.020
 SEL      HB1    CB        single      1.092    0.020
 SEL      HB2    CB        single      1.092    0.020
 SEL      HOG    OG        single      0.967    0.020
 SEL      C      OXT       single      1.432    0.020
 SEL      H21    C         single      1.092    0.020
 SEL      H22    C         single      1.092    0.020
 SEL      HXT    OXT       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
 SEL      HXT    OXT    C       109.470    3.000
 SEL      OXT    C      H21     109.470    3.000
 SEL      OXT    C      H22     109.470    3.000
 SEL      OXT    C      CA      109.470    3.000
 SEL      H21    C      H22     107.900    3.000
 SEL      H21    C      CA      109.470    3.000
 SEL      H22    C      CA      109.470    3.000
 SEL      C      CA     HA1     108.340    3.000
 SEL      C      CA     N       109.470    3.000
 SEL      C      CA     CB      109.470    3.000
 SEL      HA1    CA     N       109.470    3.000
 SEL      HA1    CA     CB      108.340    3.000
 SEL      N      CA     CB      109.470    3.000
 SEL      CA     N      HN2     120.000    3.000
 SEL      CA     N      HN1     120.000    3.000
 SEL      HN2    N      HN1     120.000    3.000
 SEL      CA     CB     HB1     109.470    3.000
 SEL      CA     CB     HB2     109.470    3.000
 SEL      CA     CB     OG      109.470    3.000
 SEL      HB1    CB     HB2     107.900    3.000
 SEL      HB1    CB     OG      109.470    3.000
 SEL      HB2    CB     OG      109.470    3.000
 SEL      CB     OG     HOG     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
 SEL      var_1    HXT    OXT    C      CA      -179.966   20.000   1
 SEL      var_2    OXT    C      CA     CB      -175.006   20.000   3
 SEL      var_3    C      CA     N      HN1      -63.926   20.000   1
 SEL      var_4    C      CA     CB     OG       174.978   20.000   3
 SEL      var_5    CA     CB     OG     HOG      179.967   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
 SEL      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
 SEL      plan-1    N         0.020
 SEL      plan-1    CA        0.000
 SEL      plan-1    HN1       0.000
 SEL      plan-1    HN2       0.000
# ------------------------------------------------------
