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
XDL      XDL 'XYLOSE-DERIVED ISOFAGOMINE LACTAM   ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XDL
#
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
 XDL           O2     O    O         0.000      0.000    0.000    0.000
 XDL           C2     C    C         0.000     -1.150    0.067   -0.379
 XDL           C3     C    CH1       0.000     -1.402    0.339   -1.832
 XDL           H3     H    H         0.000     -1.246    1.408   -2.036
 XDL           O3     O    OH1       0.000     -0.497   -0.431   -2.624
 XDL           HA     H    H         0.000      0.412   -0.190   -2.400
 XDL           C4     C    CH2       0.000     -2.841   -0.040   -2.191
 XDL           H4C1   H    H         0.000     -2.954   -1.126   -2.178
 XDL           H4C2   H    H         0.000     -3.090    0.339   -3.184
 XDL           C5     C    CH2       0.000     -3.780    0.585   -1.152
 XDL           H5C1   H    H         0.000     -4.818    0.438   -1.456
 XDL           H5C2   H    H         0.000     -3.575    1.654   -1.064
 XDL           C6     C    CH2       0.000     -3.541   -0.094    0.195
 XDL           H6C1   H    H         0.000     -3.909   -1.121    0.144
 XDL           H6C2   H    H         0.000     -4.088    0.450    0.968
 XDL           N1     N    NH1       0.000     -2.120   -0.102    0.518
 XDL           H1     H    H         0.000     -1.854   -0.244    1.482
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
 XDL      O2     n/a    C2     START
 XDL      C2     O2     C3     .
 XDL      C3     C2     C4     .
 XDL      H3     C3     .      .
 XDL      O3     C3     HA     .
 XDL      HA     O3     .      .
 XDL      C4     C3     C5     .
 XDL      H4C1   C4     .      .
 XDL      H4C2   C4     .      .
 XDL      C5     C4     C6     .
 XDL      H5C1   C5     .      .
 XDL      H5C2   C5     .      .
 XDL      C6     C5     N1     .
 XDL      H6C1   C6     .      .
 XDL      H6C2   C6     .      .
 XDL      N1     C6     H1     .
 XDL      H1     N1     .      END
 XDL      N1     C2     .    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
 XDL      N1     C2        single      1.330    0.020
 XDL      N1     C6        single      1.450    0.020
 XDL      H1     N1        single      1.010    0.020
 XDL      C3     C2        single      1.500    0.020
 XDL      C2     O2        double      1.220    0.020
 XDL      O3     C3        single      1.432    0.020
 XDL      C4     C3        single      1.524    0.020
 XDL      H3     C3        single      1.099    0.020
 XDL      HA     O3        single      0.967    0.020
 XDL      C5     C4        single      1.524    0.020
 XDL      H4C1   C4        single      1.092    0.020
 XDL      H4C2   C4        single      1.092    0.020
 XDL      C6     C5        single      1.524    0.020
 XDL      H5C1   C5        single      1.092    0.020
 XDL      H5C2   C5        single      1.092    0.020
 XDL      H6C1   C6        single      1.092    0.020
 XDL      H6C2   C6        single      1.092    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
 XDL      O2     C2     C3      120.500    3.000
 XDL      O2     C2     N1      123.000    3.000
 XDL      C3     C2     N1      116.500    3.000
 XDL      C2     C3     H3      108.810    3.000
 XDL      C2     C3     O3      109.470    3.000
 XDL      C2     C3     C4      109.470    3.000
 XDL      H3     C3     O3      109.470    3.000
 XDL      H3     C3     C4      108.340    3.000
 XDL      O3     C3     C4      109.470    3.000
 XDL      C3     O3     HA      109.470    3.000
 XDL      C3     C4     H4C1    109.470    3.000
 XDL      C3     C4     H4C2    109.470    3.000
 XDL      C3     C4     C5      111.000    3.000
 XDL      H4C1   C4     H4C2    107.900    3.000
 XDL      H4C1   C4     C5      109.470    3.000
 XDL      H4C2   C4     C5      109.470    3.000
 XDL      C4     C5     H5C1    109.470    3.000
 XDL      C4     C5     H5C2    109.470    3.000
 XDL      C4     C5     C6      111.000    3.000
 XDL      H5C1   C5     H5C2    107.900    3.000
 XDL      H5C1   C5     C6      109.470    3.000
 XDL      H5C2   C5     C6      109.470    3.000
 XDL      C5     C6     H6C1    109.470    3.000
 XDL      C5     C6     H6C2    109.470    3.000
 XDL      C5     C6     N1      112.000    3.000
 XDL      H6C1   C6     H6C2    107.900    3.000
 XDL      H6C1   C6     N1      109.470    3.000
 XDL      H6C2   C6     N1      109.470    3.000
 XDL      C6     N1     H1      118.500    3.000
 XDL      C6     N1     C2      121.500    3.000
 XDL      H1     N1     C2      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
 XDL      var_1    O2     C2     C3     C4       150.000   20.000   3
 XDL      var_2    C2     C3     O3     HA       -59.760   20.000   1
 XDL      var_3    C2     C3     C4     C5        60.000   20.000   3
 XDL      var_4    C3     C4     C5     C6       -60.000   20.000   3
 XDL      var_5    C4     C5     C6     N1        60.000   20.000   3
 XDL      var_6    C5     C6     N1     C2       -30.000   20.000   3
 XDL      CONST_1  C6     N1     C2     O2       180.000    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
 XDL      chir_01  C3     C2     O3     C4        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
 XDL      plan-1    N1        0.020
 XDL      plan-1    C2        0.020
 XDL      plan-1    C6        0.020
 XDL      plan-1    H1        0.020
 XDL      plan-2    C2        0.020
 XDL      plan-2    N1        0.020
 XDL      plan-2    C3        0.020
 XDL      plan-2    O2        0.020
 XDL      plan-2    H1        0.020
# ------------------------------------------------------
