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
DGC      DGC '4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRAN' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGC
#
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
 DGC           O6B    O    OC       -0.500      0.000    0.000    0.000
 DGC           C6     C    C         0.000     -0.674   -0.178   -1.039
 DGC           O6A    O    OC       -0.500     -0.101   -0.454   -2.116
 DGC           C5     C    C         0.000     -2.142   -0.060   -0.993
 DGC           O5     O    O2        0.000     -2.801   -0.263   -2.146
 DGC           C1     C    CH1       0.000     -4.063    0.392   -2.112
 DGC           H1     H    H         0.000     -3.911    1.477   -2.023
 DGC           O1     O    OH1       0.000     -4.782    0.108   -3.315
 DGC           HA     H    H         0.000     -4.275    0.426   -4.075
 DGC           C4     C    C1        0.000     -2.679    0.235    0.175
 DGC           H4     H    H         0.000     -2.032    0.361    1.028
 DGC           C3     C    CH1       0.000     -4.165    0.402    0.359
 DGC           H3     H    H         0.000     -4.402    1.465    0.506
 DGC           O3     O    OH1       0.000     -4.598   -0.349    1.493
 DGC           HC     H    H         0.000     -4.140   -0.032    2.283
 DGC           C2     C    CH1       0.000     -4.864   -0.113   -0.906
 DGC           H2     H    H         0.000     -4.878   -1.212   -0.903
 DGC           O2     O    OH1       0.000     -6.201    0.387   -0.961
 DGC           HB     H    H         0.000     -6.635    0.058   -1.759
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
 DGC      O6B    n/a    C6     START
 DGC      C6     O6B    C5     .
 DGC      O6A    C6     .      .
 DGC      C5     C6     C4     .
 DGC      O5     C5     C1     .
 DGC      C1     O5     O1     .
 DGC      H1     C1     .      .
 DGC      O1     C1     HA     .
 DGC      HA     O1     .      .
 DGC      C4     C5     C3     .
 DGC      H4     C4     .      .
 DGC      C3     C4     C2     .
 DGC      H3     C3     .      .
 DGC      O3     C3     HC     .
 DGC      HC     O3     .      .
 DGC      C2     C3     O2     .
 DGC      H2     C2     .      .
 DGC      O2     C2     HB     .
 DGC      HB     O2     .      END
 DGC      C1     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
 DGC      C1     C2        single      1.524    0.020
 DGC      C1     O5        single      1.426    0.020
 DGC      O1     C1        single      1.432    0.020
 DGC      H1     C1        single      1.099    0.020
 DGC      O2     C2        single      1.432    0.020
 DGC      C2     C3        single      1.524    0.020
 DGC      H2     C2        single      1.099    0.020
 DGC      HB     O2        single      0.967    0.020
 DGC      O3     C3        single      1.432    0.020
 DGC      C3     C4        single      1.510    0.020
 DGC      H3     C3        single      1.099    0.020
 DGC      HC     O3        single      0.967    0.020
 DGC      C4     C5        double      1.340    0.020
 DGC      H4     C4        single      1.077    0.020
 DGC      O5     C5        single      1.454    0.020
 DGC      C5     C6        single      1.460    0.020
 DGC      O6A    C6        deloc       1.250    0.020
 DGC      C6     O6B       deloc       1.250    0.020
 DGC      HA     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
 DGC      O6B    C6     O6A     123.000    3.000
 DGC      O6B    C6     C5      120.000    3.000
 DGC      O6A    C6     C5      120.000    3.000
 DGC      C6     C5     O5      120.000    3.000
 DGC      C6     C5     C4      120.000    3.000
 DGC      O5     C5     C4      120.000    3.000
 DGC      C5     O5     C1      111.800    3.000
 DGC      O5     C1     H1      109.470    3.000
 DGC      O5     C1     O1      109.470    3.000
 DGC      O5     C1     C2      109.470    3.000
 DGC      H1     C1     O1      109.470    3.000
 DGC      H1     C1     C2      108.340    3.000
 DGC      O1     C1     C2      109.470    3.000
 DGC      C1     O1     HA      109.470    3.000
 DGC      C5     C4     H4      120.000    3.000
 DGC      C5     C4     C3      120.500    3.000
 DGC      H4     C4     C3      120.000    3.000
 DGC      C4     C3     H3      108.810    3.000
 DGC      C4     C3     O3      109.470    3.000
 DGC      C4     C3     C2      109.470    3.000
 DGC      H3     C3     O3      109.470    3.000
 DGC      H3     C3     C2      108.340    3.000
 DGC      O3     C3     C2      109.470    3.000
 DGC      C3     O3     HC      109.470    3.000
 DGC      C3     C2     H2      108.340    3.000
 DGC      C3     C2     O2      109.470    3.000
 DGC      C3     C2     C1      111.000    3.000
 DGC      H2     C2     O2      109.470    3.000
 DGC      H2     C2     C1      108.340    3.000
 DGC      O2     C2     C1      109.470    3.000
 DGC      C2     O2     HB      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
 DGC      var_1    O6B    C6     C5     C4        -0.023   20.000   1
 DGC      var_2    C6     C5     O5     C1      -150.000   20.000   1
 DGC      var_3    C5     O5     C1     O1       180.000   20.000   1
 DGC      var_4    O5     C1     C2     C3        60.000   20.000   3
 DGC      var_5    O5     C1     O1     HA       -60.084   20.000   1
 DGC      var_6    C6     C5     C4     C3       180.000   20.000   1
 DGC      var_7    C5     C4     C3     C2         0.000   20.000   1
 DGC      var_8    C4     C3     O3     HC        59.976   20.000   1
 DGC      var_9    C4     C3     C2     O2      -150.000   20.000   3
 DGC      var_10   C3     C2     O2     HB      -179.987   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
 DGC      chir_01  C1     C2     O5     O1        negativ
 DGC      chir_02  C2     C1     O2     C3        positiv
 DGC      chir_03  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
 DGC      plan-1    C4        0.020
 DGC      plan-1    C3        0.020
 DGC      plan-1    C5        0.020
 DGC      plan-1    H4        0.020
 DGC      plan-2    C5        0.020
 DGC      plan-2    C4        0.020
 DGC      plan-2    O5        0.020
 DGC      plan-2    C6        0.020
 DGC      plan-2    H4        0.020
 DGC      plan-3    C6        0.020
 DGC      plan-3    C5        0.020
 DGC      plan-3    O6A       0.020
 DGC      plan-3    O6B       0.020
# ------------------------------------------------------
