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
XYH      XYH 'XYLAROHYDROXAMATE                   ' non-polymer        21  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYH
#
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
 XYH           OH5    O    O         0.000      0.000    0.000    0.000
 XYH           C5     C    C         0.000     -0.869    0.538   -0.651
 XYH           N6     N    NH1       0.000     -0.707    1.808   -1.073
 XYH           HN6    H    H         0.000     -1.431    2.256   -1.616
 XYH           OH6    O    OH1       0.000      0.477    2.514   -0.754
 XYH           HO6    H    H         0.000      0.601    3.429   -1.054
 XYH           C4     C    CH1       0.000     -2.131   -0.213   -0.991
 XYH           H41    H    H         0.000     -2.282   -0.203   -2.079
 XYH           OH4    O    OH1       0.000     -2.018   -1.564   -0.538
 XYH           HO4    H    H         0.000     -1.885   -1.572    0.419
 XYH           C3     C    CH1       0.000     -3.323    0.457   -0.304
 XYH           H31    H    H         0.000     -3.465    1.465   -0.717
 XYH           OH3    O    OH1       0.000     -3.074    0.547    1.101
 XYH           HO3    H    H         0.000     -2.949   -0.340    1.463
 XYH           C2     C    CH1       0.000     -4.584   -0.376   -0.545
 XYH           H21    H    H         0.000     -4.827   -0.372   -1.617
 XYH           OH2    O    OH1       0.000     -4.358   -1.719   -0.113
 XYH           HO2    H    H         0.000     -4.145   -1.722    0.831
 XYH           C1     C    C         0.000     -5.732    0.214    0.232
 XYH           O1B    O    OC       -0.500     -6.160    1.355   -0.055
 XYH           O1A    O    OC       -0.500     -6.259   -0.435    1.162
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
 XYH      OH5    n/a    C5     START
 XYH      C5     OH5    C4     .
 XYH      N6     C5     OH6    .
 XYH      HN6    N6     .      .
 XYH      OH6    N6     HO6    .
 XYH      HO6    OH6    .      .
 XYH      C4     C5     C3     .
 XYH      H41    C4     .      .
 XYH      OH4    C4     HO4    .
 XYH      HO4    OH4    .      .
 XYH      C3     C4     C2     .
 XYH      H31    C3     .      .
 XYH      OH3    C3     HO3    .
 XYH      HO3    OH3    .      .
 XYH      C2     C3     C1     .
 XYH      H21    C2     .      .
 XYH      OH2    C2     HO2    .
 XYH      HO2    OH2    .      .
 XYH      C1     C2     O1A    .
 XYH      O1B    C1     .      .
 XYH      O1A    C1     .      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
 XYH      O1B    C1        deloc       1.250    0.020
 XYH      O1A    C1        deloc       1.250    0.020
 XYH      C1     C2        single      1.500    0.020
 XYH      OH2    C2        single      1.432    0.020
 XYH      C2     C3        single      1.524    0.020
 XYH      H21    C2        single      1.099    0.020
 XYH      HO2    OH2       single      0.967    0.020
 XYH      OH3    C3        single      1.432    0.020
 XYH      C3     C4        single      1.524    0.020
 XYH      H31    C3        single      1.099    0.020
 XYH      HO3    OH3       single      0.967    0.020
 XYH      OH4    C4        single      1.432    0.020
 XYH      C4     C5        single      1.500    0.020
 XYH      H41    C4        single      1.099    0.020
 XYH      HO4    OH4       single      0.967    0.020
 XYH      C5     OH5       double      1.220    0.020
 XYH      N6     C5        single      1.330    0.020
 XYH      OH6    N6        single      1.392    0.020
 XYH      HN6    N6        single      1.010    0.020
 XYH      HO6    OH6       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
 XYH      OH5    C5     N6      123.000    3.000
 XYH      OH5    C5     C4      120.500    3.000
 XYH      N6     C5     C4      116.500    3.000
 XYH      C5     N6     HN6     120.000    3.000
 XYH      C5     N6     OH6     120.000    3.000
 XYH      HN6    N6     OH6     120.200    3.000
 XYH      N6     OH6    HO6     120.000    3.000
 XYH      C5     C4     H41     108.810    3.000
 XYH      C5     C4     OH4     109.470    3.000
 XYH      C5     C4     C3      109.470    3.000
 XYH      H41    C4     OH4     109.470    3.000
 XYH      H41    C4     C3      108.340    3.000
 XYH      OH4    C4     C3      109.470    3.000
 XYH      C4     OH4    HO4     109.470    3.000
 XYH      C4     C3     H31     108.340    3.000
 XYH      C4     C3     OH3     109.470    3.000
 XYH      C4     C3     C2      111.000    3.000
 XYH      H31    C3     OH3     109.470    3.000
 XYH      H31    C3     C2      108.340    3.000
 XYH      OH3    C3     C2      109.470    3.000
 XYH      C3     OH3    HO3     109.470    3.000
 XYH      C3     C2     H21     108.340    3.000
 XYH      C3     C2     OH2     109.470    3.000
 XYH      C3     C2     C1      109.470    3.000
 XYH      H21    C2     OH2     109.470    3.000
 XYH      H21    C2     C1      108.810    3.000
 XYH      OH2    C2     C1      109.470    3.000
 XYH      C2     OH2    HO2     109.470    3.000
 XYH      C2     C1     O1B     118.500    3.000
 XYH      C2     C1     O1A     118.500    3.000
 XYH      O1B    C1     O1A     123.000    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
 XYH      CONST_1  OH5    C5     N6     OH6        0.000    0.000   0
 XYH      var_1    C5     N6     OH6    HO6      179.994   20.000   1
 XYH      var_2    OH5    C5     C4     C3       115.015   20.000   3
 XYH      var_3    C5     C4     OH4    HO4       59.988   20.000   1
 XYH      var_4    C5     C4     C3     C2      -174.993   20.000   3
 XYH      var_5    C4     C3     OH3    HO3      -59.973   20.000   1
 XYH      var_6    C4     C3     C2     C1       174.953   20.000   3
 XYH      var_7    C3     C2     OH2    HO2       60.034   20.000   1
 XYH      var_8    C3     C2     C1     O1A     -115.014   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
 XYH      chir_01  C2     C1     OH2    C3        positiv
 XYH      chir_02  C3     C2     OH3    C4        negativ
 XYH      chir_03  C4     C3     OH4    C5        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
 XYH      plan-1    C1        0.020
 XYH      plan-1    O1B       0.020
 XYH      plan-1    O1A       0.020
 XYH      plan-1    C2        0.020
 XYH      plan-2    C5        0.020
 XYH      plan-2    C4        0.020
 XYH      plan-2    OH5       0.020
 XYH      plan-2    N6        0.020
 XYH      plan-2    HN6       0.020
 XYH      plan-3    N6        0.020
 XYH      plan-3    C5        0.020
 XYH      plan-3    OH6       0.020
 XYH      plan-3    HN6       0.020
# ------------------------------------------------------
