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
DHR      DHR '(2S)-HYDROXY(4-HYDROXYPHENYL)ETHANEN' non-polymer        18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHR
#
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
 DHR           N2     N    NS        0.000      0.000    0.000    0.000
 DHR           C2     C    CSP       0.000     -0.846    0.538   -0.534
 DHR           C1     C    CH1       0.000     -1.940    1.236   -1.227
 DHR           H1     H    H         0.000     -2.600    0.499   -1.706
 DHR           O1     O    OH1       0.000     -2.689    2.002   -0.282
 DHR           HO1    H    H         0.000     -2.108    2.650    0.139
 DHR           C3     C    CR6       0.000     -1.366    2.153   -2.277
 DHR           C8     C    CR16      0.000     -1.055    3.460   -1.953
 DHR           H8     H    H         0.000     -1.227    3.825   -0.948
 DHR           C7     C    CR16      0.000     -0.524    4.302   -2.912
 DHR           H7     H    H         0.000     -0.272    5.324   -2.657
 DHR           C6     C    CR6       0.000     -0.315    3.836   -4.202
 DHR           O6     O    OH1       0.000      0.202    4.664   -5.148
 DHR           H6     H    H         0.000     -0.518    5.122   -5.603
 DHR           C5     C    CR16      0.000     -0.634    2.527   -4.524
 DHR           H5     H    H         0.000     -0.471    2.161   -5.531
 DHR           C4     C    CR16      0.000     -1.160    1.688   -3.560
 DHR           H4     H    H         0.000     -1.411    0.665   -3.812
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
 DHR      N2     n/a    C2     START
 DHR      C2     N2     C1     .
 DHR      C1     C2     C3     .
 DHR      H1     C1     .      .
 DHR      O1     C1     HO1    .
 DHR      HO1    O1     .      .
 DHR      C3     C1     C8     .
 DHR      C8     C3     C7     .
 DHR      H8     C8     .      .
 DHR      C7     C8     C6     .
 DHR      H7     C7     .      .
 DHR      C6     C7     C5     .
 DHR      O6     C6     H6     .
 DHR      H6     O6     .      .
 DHR      C5     C6     C4     .
 DHR      H5     C5     .      .
 DHR      C4     C5     H4     .
 DHR      H4     C4     .      END
 DHR      C3     C4     .    ADD
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
 DHR      C2     N2        triple      1.158    0.020
 DHR      C1     C2        single      1.470    0.020
 DHR      C3     C4        double      1.390    0.020
 DHR      C8     C3        single      1.390    0.020
 DHR      C3     C1        single      1.480    0.020
 DHR      C4     C5        single      1.390    0.020
 DHR      H4     C4        single      1.083    0.020
 DHR      C7     C8        double      1.390    0.020
 DHR      H8     C8        single      1.083    0.020
 DHR      C6     C7        single      1.390    0.020
 DHR      H7     C7        single      1.083    0.020
 DHR      C5     C6        double      1.390    0.020
 DHR      H5     C5        single      1.083    0.020
 DHR      O6     C6        single      1.362    0.020
 DHR      H6     O6        single      0.967    0.020
 DHR      O1     C1        single      1.432    0.020
 DHR      H1     C1        single      1.099    0.020
 DHR      HO1    O1        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
 DHR      N2     C2     C1      180.000    3.000
 DHR      C2     C1     H1      109.500    3.000
 DHR      C2     C1     O1      109.500    3.000
 DHR      C2     C1     C3      109.500    3.000
 DHR      H1     C1     O1      109.470    3.000
 DHR      H1     C1     C3      109.470    3.000
 DHR      O1     C1     C3      109.470    3.000
 DHR      C1     O1     HO1     109.470    3.000
 DHR      C1     C3     C8      120.000    3.000
 DHR      C1     C3     C4      120.000    3.000
 DHR      C8     C3     C4      120.000    3.000
 DHR      C3     C8     H8      120.000    3.000
 DHR      C3     C8     C7      120.000    3.000
 DHR      H8     C8     C7      120.000    3.000
 DHR      C8     C7     H7      120.000    3.000
 DHR      C8     C7     C6      120.000    3.000
 DHR      H7     C7     C6      120.000    3.000
 DHR      C7     C6     O6      120.000    3.000
 DHR      C7     C6     C5      120.000    3.000
 DHR      O6     C6     C5      120.000    3.000
 DHR      C6     O6     H6      109.470    3.000
 DHR      C6     C5     H5      120.000    3.000
 DHR      C6     C5     C4      120.000    3.000
 DHR      H5     C5     C4      120.000    3.000
 DHR      C5     C4     H4      120.000    3.000
 DHR      C5     C4     C3      120.000    3.000
 DHR      H4     C4     C3      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
 DHR      var_1    N2     C2     C1     C3       -18.194   20.000   1
 DHR      var_2    C2     C1     O1     HO1       59.980   20.000   1
 DHR      var_3    C2     C1     C3     C8       -90.338   20.000   1
 DHR      CONST_1  C1     C3     C4     C5       180.000    0.000   0
 DHR      CONST_2  C1     C3     C8     C7       180.000    0.000   0
 DHR      CONST_3  C3     C8     C7     C6         0.000    0.000   0
 DHR      CONST_4  C8     C7     C6     C5         0.000    0.000   0
 DHR      var_4    C7     C6     O6     H6       -89.998   20.000   1
 DHR      CONST_5  C7     C6     C5     C4         0.000    0.000   0
 DHR      CONST_6  C6     C5     C4     C3         0.000    0.000   0
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
 DHR      chir_01  C1     C2     C3     O1        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
 DHR      plan-1    C3        0.020
 DHR      plan-1    C4        0.020
 DHR      plan-1    C8        0.020
 DHR      plan-1    C1        0.020
 DHR      plan-1    C7        0.020
 DHR      plan-1    C5        0.020
 DHR      plan-1    C6        0.020
 DHR      plan-1    H4        0.020
 DHR      plan-1    H8        0.020
 DHR      plan-1    H7        0.020
 DHR      plan-1    H5        0.020
 DHR      plan-1    O6        0.020
# ------------------------------------------------------
