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
HYA      HYA '2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACI' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HYA
#
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
 HYA           O      O    OH1       0.000      0.000    0.000    0.000
 HYA           HO     H    H         0.000      0.727    0.463    0.442
 HYA           N      N    N         0.000     -1.238    0.570    0.388
 HYA           C1     C    C         0.000     -2.333    0.104   -0.083
 HYA           O1     O    OH1       0.000     -2.308   -0.932   -0.953
 HYA           HO1    H    H         0.000     -1.392   -1.203   -1.114
 HYA           C2     C    CH1       0.000     -3.650    0.710    0.329
 HYA           H2     H    H         0.000     -3.476    1.472    1.101
 HYA           O2     O    OH1       0.000     -4.273    1.314   -0.806
 HYA           HO2    H    H         0.000     -4.425    0.642   -1.484
 HYA           C3     C    CH1       0.000     -4.561   -0.385    0.889
 HYA           H3     H    H         0.000     -4.124   -0.788    1.813
 HYA           O3     O    OH1       0.000     -4.693   -1.433   -0.073
 HYA           HO3    H    H         0.000     -5.078   -1.078   -0.886
 HYA           C4     C    CH2       0.000     -5.940    0.206    1.192
 HYA           H41    H    H         0.000     -6.411    0.526    0.261
 HYA           H42    H    H         0.000     -5.829    1.065    1.857
 HYA           O4     O    OH1       0.000     -6.754   -0.785    1.823
 HYA           HO4    H    H         0.000     -7.625   -0.412    2.015
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
 HYA      O      n/a    N      START
 HYA      HO     O      .      .
 HYA      N      O      C1     .
 HYA      C1     N      C2     .
 HYA      O1     C1     HO1    .
 HYA      HO1    O1     .      .
 HYA      C2     C1     C3     .
 HYA      H2     C2     .      .
 HYA      O2     C2     HO2    .
 HYA      HO2    O2     .      .
 HYA      C3     C2     C4     .
 HYA      H3     C3     .      .
 HYA      O3     C3     HO3    .
 HYA      HO3    O3     .      .
 HYA      C4     C3     O4     .
 HYA      H41    C4     .      .
 HYA      H42    C4     .      .
 HYA      O4     C4     HO4    .
 HYA      HO4    O4     .      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
 HYA      C2     C1        single      1.500    0.020
 HYA      C1     N         double      1.260    0.020
 HYA      O1     C1        single      1.330    0.020
 HYA      C3     C2        single      1.524    0.020
 HYA      O2     C2        single      1.432    0.020
 HYA      H2     C2        single      1.099    0.020
 HYA      C4     C3        single      1.524    0.020
 HYA      O3     C3        single      1.432    0.020
 HYA      H3     C3        single      1.099    0.020
 HYA      O4     C4        single      1.432    0.020
 HYA      H41    C4        single      1.092    0.020
 HYA      H42    C4        single      1.092    0.020
 HYA      N      O         single      1.392    0.020
 HYA      HO1    O1        single      0.967    0.020
 HYA      HO2    O2        single      0.967    0.020
 HYA      HO3    O3        single      0.967    0.020
 HYA      HO4    O4        single      0.967    0.020
 HYA      HO     O         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
 HYA      HO     O      N       109.470    3.000
 HYA      O      N      C1      120.000    3.000
 HYA      N      C1     O1      120.000    3.000
 HYA      N      C1     C2      116.500    3.000
 HYA      O1     C1     C2      120.000    3.000
 HYA      C1     O1     HO1     109.470    3.000
 HYA      C1     C2     H2      108.810    3.000
 HYA      C1     C2     O2      109.470    3.000
 HYA      C1     C2     C3      109.470    3.000
 HYA      H2     C2     O2      109.470    3.000
 HYA      H2     C2     C3      108.340    3.000
 HYA      O2     C2     C3      109.470    3.000
 HYA      C2     O2     HO2     109.470    3.000
 HYA      C2     C3     H3      108.340    3.000
 HYA      C2     C3     O3      109.470    3.000
 HYA      C2     C3     C4      111.000    3.000
 HYA      H3     C3     O3      109.470    3.000
 HYA      H3     C3     C4      108.340    3.000
 HYA      O3     C3     C4      109.470    3.000
 HYA      C3     O3     HO3     109.470    3.000
 HYA      C3     C4     H41     109.470    3.000
 HYA      C3     C4     H42     109.470    3.000
 HYA      C3     C4     O4      109.470    3.000
 HYA      H41    C4     H42     107.900    3.000
 HYA      H41    C4     O4      109.470    3.000
 HYA      H42    C4     O4      109.470    3.000
 HYA      C4     O4     HO4     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
 HYA      var_1    HO     O      N      C1       179.945   20.000   1
 HYA      CONST_1  O      N      C1     C2       180.000    0.000   0
 HYA      var_2    N      C1     O1     HO1       -0.002   20.000   1
 HYA      var_3    N      C1     C2     C3      -124.993   20.000   3
 HYA      var_4    C1     C2     O2     HO2       60.006   20.000   1
 HYA      var_5    C1     C2     C3     C4      -174.998   20.000   3
 HYA      var_6    C2     C3     O3     HO3      -60.040   20.000   1
 HYA      var_7    C2     C3     C4     O4      -174.972   20.000   3
 HYA      var_8    C3     C4     O4     HO4      179.975   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
 HYA      chir_01  C2     C1     C3     O2        positiv
 HYA      chir_02  C3     C2     C4     O3        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
 HYA      plan-1    C1        0.020
 HYA      plan-1    C2        0.020
 HYA      plan-1    N         0.020
 HYA      plan-1    O1        0.020
 HYA      plan-1    O         0.020
# ------------------------------------------------------
