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
PRW      PRW '(2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOI' non-polymer        17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRW
#
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
 PRW           OXT    O    OC       -0.500      0.000    0.000    0.000
 PRW           C5     C    C         0.000     -1.147   -0.478   -0.147
 PRW           O7     O    OC       -0.500     -1.328   -1.442   -0.923
 PRW           C4     C    CH1       0.000     -2.309    0.103    0.617
 PRW           H4     H    H         0.000     -2.080    0.100    1.692
 PRW           O6     O    OH1       0.000     -3.478   -0.683    0.377
 PRW           H6     H    H         0.000     -3.679   -0.680   -0.569
 PRW           C3     C    CH1       0.000     -2.557    1.540    0.152
 PRW           H3     H    H         0.000     -2.787    1.543   -0.923
 PRW           O8     O    OH1       0.000     -1.389    2.326    0.392
 PRW           H8     H    H         0.000     -1.188    2.323    1.338
 PRW           C2     C    CH2       0.000     -3.737    2.129    0.927
 PRW           H21C   H    H         0.000     -3.475    2.208    1.984
 PRW           H22C   H    H         0.000     -4.607    1.478    0.816
 PRW           N1     N    NH2       0.000     -4.052    3.464    0.399
 PRW           H12N   H    H         0.000     -4.063    4.269    1.015
 PRW           H11N   H    H         0.000     -4.260    3.589   -0.585
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
 PRW      OXT    n/a    C5     START
 PRW      C5     OXT    C4     .
 PRW      O7     C5     .      .
 PRW      C4     C5     C3     .
 PRW      H4     C4     .      .
 PRW      O6     C4     H6     .
 PRW      H6     O6     .      .
 PRW      C3     C4     C2     .
 PRW      H3     C3     .      .
 PRW      O8     C3     H8     .
 PRW      H8     O8     .      .
 PRW      C2     C3     N1     .
 PRW      H21C   C2     .      .
 PRW      H22C   C2     .      .
 PRW      N1     C2     H11N   .
 PRW      H12N   N1     .      .
 PRW      H11N   N1     .      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
 PRW      O7     C5        deloc       1.250    0.020
 PRW      C4     C5        single      1.500    0.020
 PRW      C5     OXT       deloc       1.250    0.020
 PRW      O6     C4        single      1.432    0.020
 PRW      C3     C4        single      1.524    0.020
 PRW      O8     C3        single      1.432    0.020
 PRW      C2     C3        single      1.524    0.020
 PRW      N1     C2        single      1.450    0.020
 PRW      H4     C4        single      1.099    0.020
 PRW      H6     O6        single      0.967    0.020
 PRW      H3     C3        single      1.099    0.020
 PRW      H8     O8        single      0.967    0.020
 PRW      H21C   C2        single      1.092    0.020
 PRW      H22C   C2        single      1.092    0.020
 PRW      H11N   N1        single      1.010    0.020
 PRW      H12N   N1        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
 PRW      OXT    C5     O7      123.000    3.000
 PRW      OXT    C5     C4      118.500    3.000
 PRW      O7     C5     C4      118.500    3.000
 PRW      C5     C4     H4      108.810    3.000
 PRW      C5     C4     O6      109.470    3.000
 PRW      C5     C4     C3      109.470    3.000
 PRW      H4     C4     O6      109.470    3.000
 PRW      H4     C4     C3      108.340    3.000
 PRW      O6     C4     C3      109.470    3.000
 PRW      C4     O6     H6      109.470    3.000
 PRW      C4     C3     H3      108.340    3.000
 PRW      C4     C3     O8      109.470    3.000
 PRW      C4     C3     C2      111.000    3.000
 PRW      H3     C3     O8      109.470    3.000
 PRW      H3     C3     C2      108.340    3.000
 PRW      O8     C3     C2      109.470    3.000
 PRW      C3     O8     H8      109.470    3.000
 PRW      C3     C2     H21C    109.470    3.000
 PRW      C3     C2     H22C    109.470    3.000
 PRW      C3     C2     N1      109.470    3.000
 PRW      H21C   C2     H22C    107.900    3.000
 PRW      H21C   C2     N1      109.470    3.000
 PRW      H22C   C2     N1      109.470    3.000
 PRW      C2     N1     H12N    120.000    3.000
 PRW      C2     N1     H11N    120.000    3.000
 PRW      H12N   N1     H11N    120.000    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
 PRW      var_1    OXT    C5     C4     C3        65.274   20.000   3
 PRW      var_2    C5     C4     O6     H6       -59.962   20.000   1
 PRW      var_3    C5     C4     C3     C2       179.999   20.000   3
 PRW      var_4    C4     C3     O8     H8       -60.037   20.000   1
 PRW      var_5    C4     C3     C2     N1      -175.012   20.000   3
 PRW      var_6    C3     C2     N1     H11N      56.094   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
 PRW      chir_01  C4     C5     O6     C3        positiv
 PRW      chir_02  C3     C4     O8     C2        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
 PRW      plan-1    C5        0.020
 PRW      plan-1    O7        0.020
 PRW      plan-1    C4        0.020
 PRW      plan-1    OXT       0.020
 PRW      plan-2    N1        0.020
 PRW      plan-2    C2        0.020
 PRW      plan-2    H11N      0.020
 PRW      plan-2    H12N      0.020
# ------------------------------------------------------
