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
PY0      PY0 '(1S,2S)-1-amino-1,2-dihydroxypropan-' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PY0
#
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
 PY0           O2     O    O        -1.000      0.000    0.000    0.000
 PY0           C1     C    CT        0.000     -1.381    0.012    0.367
 PY0           O1     O    OH1       0.000     -2.000    1.195   -0.142
 PY0           H1     H    H         0.000     -2.934    1.202    0.107
 PY0           N      N    NH2       0.000     -2.047   -1.171   -0.196
 PY0           HN2    H    H         0.000     -1.536   -1.803   -0.797
 PY0           HN1    H    H         0.000     -3.019   -1.355    0.015
 PY0           C2     C    CH1       0.000     -1.504   -0.013    1.892
 PY0           H2     H    H         0.000     -2.566   -0.004    2.174
 PY0           O3     O    OH1       0.000     -0.885   -1.196    2.401
 PY0           H3     H    H         0.000      0.049   -1.203    2.153
 PY0           C3     C    CH3       0.000     -0.810    1.218    2.479
 PY0           H33C   H    H         0.000     -1.268    2.096    2.102
 PY0           H32C   H    H         0.000     -0.895    1.203    3.535
 PY0           H31C   H    H         0.000      0.214    1.211    2.207
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
 PY0      O2     n/a    C1     START
 PY0      C1     O2     C2     .
 PY0      O1     C1     H1     .
 PY0      H1     O1     .      .
 PY0      N      C1     HN1    .
 PY0      HN2    N      .      .
 PY0      HN1    N      .      .
 PY0      C2     C1     C3     .
 PY0      H2     C2     .      .
 PY0      O3     C2     H3     .
 PY0      H3     O3     .      .
 PY0      C3     C2     H31C   .
 PY0      H33C   C3     .      .
 PY0      H32C   C3     .      .
 PY0      H31C   C3     .      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
 PY0      C3     C2        single      1.524    0.020
 PY0      O3     C2        single      1.432    0.020
 PY0      C2     C1        single      1.524    0.020
 PY0      O1     C1        single      1.432    0.020
 PY0      C1     O2        single      1.430    0.020
 PY0      N      C1        single      1.462    0.020
 PY0      H31C   C3        single      1.059    0.020
 PY0      H32C   C3        single      1.059    0.020
 PY0      H33C   C3        single      1.059    0.020
 PY0      H2     C2        single      1.099    0.020
 PY0      H3     O3        single      0.967    0.020
 PY0      H1     O1        single      0.967    0.020
 PY0      HN1    N         single      1.010    0.020
 PY0      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
 PY0      O2     C1     O1      109.500    3.000
 PY0      O2     C1     N       109.500    3.000
 PY0      O2     C1     C2      109.500    3.000
 PY0      O1     C1     N       109.500    3.000
 PY0      O1     C1     C2      109.470    3.000
 PY0      N      C1     C2      109.500    3.000
 PY0      C1     O1     H1      109.470    3.000
 PY0      C1     N      HN2     120.000    3.000
 PY0      C1     N      HN1     120.000    3.000
 PY0      HN2    N      HN1     120.000    3.000
 PY0      C1     C2     H2      108.340    3.000
 PY0      C1     C2     O3      109.470    3.000
 PY0      C1     C2     C3      111.000    3.000
 PY0      H2     C2     O3      109.470    3.000
 PY0      H2     C2     C3      108.340    3.000
 PY0      O3     C2     C3      109.470    3.000
 PY0      C2     O3     H3      109.470    3.000
 PY0      C2     C3     H33C    109.470    3.000
 PY0      C2     C3     H32C    109.470    3.000
 PY0      C2     C3     H31C    109.470    3.000
 PY0      H33C   C3     H32C    109.470    3.000
 PY0      H33C   C3     H31C    109.470    3.000
 PY0      H32C   C3     H31C    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
 PY0      var_1    O2     C1     O1     H1       179.998   20.000   1
 PY0      var_2    O2     C1     N      HN1      176.040   20.000   1
 PY0      var_3    O2     C1     C2     C3        60.034   20.000   1
 PY0      var_4    C1     C2     O3     H3        60.041   20.000   1
 PY0      var_5    C1     C2     C3     H31C     -60.013   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
 PY0      chir_01  C2     C3     O3     C1        positiv
 PY0      chir_02  C1     C2     O1     O2        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
 PY0      plan-1    N         0.020
 PY0      plan-1    C1        0.000
 PY0      plan-1    HN1       0.000
 PY0      plan-1    HN2       0.000
# ------------------------------------------------------
