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
EHM      EHM '(2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMI' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EHM
#
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
 EHM           O1     O    O         0.000      0.000    0.000    0.000
 EHM           C1     C    C         0.000     -0.248    0.792    0.908
 EHM           N      N    NH1       0.000      0.540    1.861    1.256
 EHM           HN     H    H         0.000      0.293    2.484    2.011
 EHM           ON     O    OH1       0.000      1.707    2.034    0.500
 EHM           HON    H    H         0.000      1.714    2.645   -0.251
 EHM           C2     C    CH1       0.000     -1.487    0.667    1.787
 EHM           H2     H    H         0.000     -1.491    1.493    2.512
 EHM           O2     O    OH1       0.000     -1.430   -0.562    2.493
 EHM           HO2    H    H         0.000     -1.516   -1.294    1.868
 EHM           C3     C    CH1       0.000     -2.779    0.728    0.961
 EHM           H3     H    H         0.000     -2.797   -0.120    0.262
 EHM           O3     O    OH1       0.000     -2.809    1.948    0.213
 EHM           HO3    H    H         0.000     -2.366    2.645    0.716
 EHM           C4     C    CH2       0.000     -4.028    0.675    1.840
 EHM           H41    H    H         0.000     -4.032    1.536    2.512
 EHM           H42    H    H         0.000     -4.015   -0.244    2.429
 EHM           O4     O    OH1       0.000     -5.196    0.702    1.024
 EHM           HO4    H    H         0.000     -5.770   -0.038    1.262
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
 EHM      O1     n/a    C1     START
 EHM      C1     O1     C2     .
 EHM      N      C1     ON     .
 EHM      HN     N      .      .
 EHM      ON     N      HON    .
 EHM      HON    ON     .      .
 EHM      C2     C1     C3     .
 EHM      H2     C2     .      .
 EHM      O2     C2     HO2    .
 EHM      HO2    O2     .      .
 EHM      C3     C2     C4     .
 EHM      H3     C3     .      .
 EHM      O3     C3     HO3    .
 EHM      HO3    O3     .      .
 EHM      C4     C3     O4     .
 EHM      H41    C4     .      .
 EHM      H42    C4     .      .
 EHM      O4     C4     HO4    .
 EHM      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
 EHM      O4     C4        single      1.432    0.020
 EHM      HO4    O4        single      0.967    0.020
 EHM      C4     C3        single      1.524    0.020
 EHM      H41    C4        single      1.092    0.020
 EHM      H42    C4        single      1.092    0.020
 EHM      O3     C3        single      1.432    0.020
 EHM      C3     C2        single      1.524    0.020
 EHM      H3     C3        single      1.099    0.020
 EHM      HO3    O3        single      0.967    0.020
 EHM      O2     C2        single      1.432    0.020
 EHM      C2     C1        single      1.500    0.020
 EHM      H2     C2        single      1.099    0.020
 EHM      HO2    O2        single      0.967    0.020
 EHM      C1     O1        double      1.220    0.020
 EHM      N      C1        single      1.330    0.020
 EHM      ON     N         single      1.392    0.020
 EHM      HN     N         single      1.010    0.020
 EHM      HON    ON        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
 EHM      O1     C1     N       123.000    3.000
 EHM      O1     C1     C2      120.500    3.000
 EHM      N      C1     C2      116.500    3.000
 EHM      C1     N      HN      120.000    3.000
 EHM      C1     N      ON      120.000    3.000
 EHM      HN     N      ON      120.200    3.000
 EHM      N      ON     HON     120.000    3.000
 EHM      C1     C2     H2      108.810    3.000
 EHM      C1     C2     O2      109.470    3.000
 EHM      C1     C2     C3      109.470    3.000
 EHM      H2     C2     O2      109.470    3.000
 EHM      H2     C2     C3      108.340    3.000
 EHM      O2     C2     C3      109.470    3.000
 EHM      C2     O2     HO2     109.470    3.000
 EHM      C2     C3     H3      108.340    3.000
 EHM      C2     C3     O3      109.470    3.000
 EHM      C2     C3     C4      111.000    3.000
 EHM      H3     C3     O3      109.470    3.000
 EHM      H3     C3     C4      108.340    3.000
 EHM      O3     C3     C4      109.470    3.000
 EHM      C3     O3     HO3     109.470    3.000
 EHM      C3     C4     H41     109.470    3.000
 EHM      C3     C4     H42     109.470    3.000
 EHM      C3     C4     O4      109.470    3.000
 EHM      H41    C4     H42     107.900    3.000
 EHM      H41    C4     O4      109.470    3.000
 EHM      H42    C4     O4      109.470    3.000
 EHM      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
 EHM      CONST_1  O1     C1     N      ON         0.000    0.000   0
 EHM      var_1    C1     N      ON     HON       95.800   20.000   1
 EHM      var_2    O1     C1     C2     C3       -59.224   20.000   3
 EHM      var_3    C1     C2     O2     HO2      -67.184   20.000   1
 EHM      var_4    C1     C2     C3     C4      -177.112   20.000   3
 EHM      var_5    C2     C3     O3     HO3      -32.777   20.000   1
 EHM      var_6    C2     C3     C4     O4      -178.585   20.000   3
 EHM      var_7    C3     C4     O4     HO4      127.601   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
 EHM      chir_01  C3     C4     O3     C2        negativ
 EHM      chir_02  C2     C3     O2     C1        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
 EHM      plan-1    C1        0.020
 EHM      plan-1    C2        0.020
 EHM      plan-1    O1        0.020
 EHM      plan-1    N         0.020
 EHM      plan-1    HN        0.020
 EHM      plan-2    N         0.020
 EHM      plan-2    C1        0.020
 EHM      plan-2    ON        0.020
 EHM      plan-2    HN        0.020
# ------------------------------------------------------
