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
3DS      3DS '(4S,5R)-4,5-dihydroxy-3-oxocyclohex-' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3DS
#
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
 3DS           OAC    O    OC       -0.500      0.000    0.000    0.000
 3DS           CAH    C    C         0.000     -1.053    0.668    0.093
 3DS           OAA    O    OC       -0.500     -0.996    1.894    0.337
 3DS           CAJ    C    C         0.000     -2.363    0.010   -0.082
 3DS           CAF    C    C1        0.000     -3.471    0.755    0.024
 3DS           HAF    H    H         0.000     -3.390    1.809    0.232
 3DS           CAG    C    CH2       0.000     -2.391   -1.461   -0.373
 3DS           HAG    H    H         0.000     -1.602   -1.944    0.208
 3DS           HAGA   H    H         0.000     -2.200   -1.608   -1.438
 3DS           CAK    C    CH1       0.000     -3.740   -2.073   -0.008
 3DS           HAK    H    H         0.000     -3.776   -3.117   -0.349
 3DS           OAD    O    OH1       0.000     -3.919   -2.025    1.409
 3DS           HOAD   H    H         0.000     -4.774   -2.412    1.639
 3DS           CAL    C    CH1       0.000     -4.859   -1.272   -0.688
 3DS           HAL    H    H         0.000     -5.835   -1.722   -0.457
 3DS           OAE    O    OH1       0.000     -4.655   -1.254   -2.102
 3DS           HOAE   H    H         0.000     -5.344   -0.720   -2.520
 3DS           CAI    C    C         0.000     -4.801    0.140   -0.141
 3DS           OAB    O    O         0.000     -5.811    0.743    0.150
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
 3DS      OAC    n/a    CAH    START
 3DS      CAH    OAC    CAJ    .
 3DS      OAA    CAH    .      .
 3DS      CAJ    CAH    CAG    .
 3DS      CAF    CAJ    HAF    .
 3DS      HAF    CAF    .      .
 3DS      CAG    CAJ    CAK    .
 3DS      HAG    CAG    .      .
 3DS      HAGA   CAG    .      .
 3DS      CAK    CAG    CAL    .
 3DS      HAK    CAK    .      .
 3DS      OAD    CAK    HOAD   .
 3DS      HOAD   OAD    .      .
 3DS      CAL    CAK    CAI    .
 3DS      HAL    CAL    .      .
 3DS      OAE    CAL    HOAE   .
 3DS      HOAE   OAE    .      .
 3DS      CAI    CAL    OAB    .
 3DS      OAB    CAI    .      END
 3DS      CAF    CAI    .    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
 3DS      OAA    CAH       deloc       1.250    0.020
 3DS      OAB    CAI       double      1.220    0.020
 3DS      CAH    OAC       deloc       1.250    0.020
 3DS      OAD    CAK       single      1.432    0.020
 3DS      HOAD   OAD       single      0.967    0.020
 3DS      OAE    CAL       single      1.432    0.020
 3DS      HOAE   OAE       single      0.967    0.020
 3DS      CAF    CAI       single      1.475    0.020
 3DS      CAF    CAJ       double      1.340    0.020
 3DS      HAF    CAF       single      1.077    0.020
 3DS      CAG    CAJ       single      1.510    0.020
 3DS      CAK    CAG       single      1.524    0.020
 3DS      HAG    CAG       single      1.092    0.020
 3DS      HAGA   CAG       single      1.092    0.020
 3DS      CAJ    CAH       single      1.460    0.020
 3DS      CAI    CAL       single      1.500    0.020
 3DS      CAL    CAK       single      1.524    0.020
 3DS      HAK    CAK       single      1.099    0.020
 3DS      HAL    CAL       single      1.099    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
 3DS      OAC    CAH    OAA     123.000    3.000
 3DS      OAC    CAH    CAJ     120.000    3.000
 3DS      OAA    CAH    CAJ     120.000    3.000
 3DS      CAH    CAJ    CAF     120.000    3.000
 3DS      CAH    CAJ    CAG     120.000    3.000
 3DS      CAF    CAJ    CAG     120.000    3.000
 3DS      CAJ    CAF    HAF     120.000    3.000
 3DS      CAJ    CAF    CAI     120.000    3.000
 3DS      HAF    CAF    CAI     120.000    3.000
 3DS      CAJ    CAG    HAG     109.470    3.000
 3DS      CAJ    CAG    HAGA    109.470    3.000
 3DS      CAJ    CAG    CAK     109.470    3.000
 3DS      HAG    CAG    HAGA    107.900    3.000
 3DS      HAG    CAG    CAK     109.470    3.000
 3DS      HAGA   CAG    CAK     109.470    3.000
 3DS      CAG    CAK    HAK     108.340    3.000
 3DS      CAG    CAK    OAD     109.470    3.000
 3DS      CAG    CAK    CAL     111.000    3.000
 3DS      HAK    CAK    OAD     109.470    3.000
 3DS      HAK    CAK    CAL     108.340    3.000
 3DS      OAD    CAK    CAL     109.470    3.000
 3DS      CAK    OAD    HOAD    109.470    3.000
 3DS      CAK    CAL    HAL     108.340    3.000
 3DS      CAK    CAL    OAE     109.470    3.000
 3DS      CAK    CAL    CAI     109.470    3.000
 3DS      HAL    CAL    OAE     109.470    3.000
 3DS      HAL    CAL    CAI     108.810    3.000
 3DS      OAE    CAL    CAI     109.470    3.000
 3DS      CAL    OAE    HOAE    109.470    3.000
 3DS      CAL    CAI    OAB     120.500    3.000
 3DS      CAL    CAI    CAF     120.000    3.000
 3DS      OAB    CAI    CAF     120.500    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
 3DS      var_1    OAC    CAH    CAJ    CAG       -0.081   20.000   1
 3DS      var_2    CAH    CAJ    CAF    CAI      180.000   20.000   1
 3DS      var_3    CAJ    CAF    CAI    CAL        0.000   20.000   1
 3DS      var_4    CAH    CAJ    CAG    CAK      150.000   20.000   3
 3DS      var_5    CAJ    CAG    CAK    CAL       60.000   20.000   3
 3DS      var_6    CAG    CAK    OAD    HOAD     179.968   20.000   1
 3DS      var_7    CAG    CAK    CAL    CAI      -60.000   20.000   3
 3DS      var_8    CAK    CAL    OAE    HOAE    -177.873   20.000   1
 3DS      var_9    CAK    CAL    CAI    OAB     -150.000   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
 3DS      chir_01  CAK    OAD    CAG    CAL       positiv
 3DS      chir_02  CAL    OAE    CAI    CAK       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
 3DS      plan-1    CAF       0.020
 3DS      plan-1    CAI       0.020
 3DS      plan-1    CAJ       0.020
 3DS      plan-1    HAF       0.020
 3DS      plan-2    CAH       0.020
 3DS      plan-2    OAA       0.020
 3DS      plan-2    OAC       0.020
 3DS      plan-2    CAJ       0.020
 3DS      plan-3    CAI       0.020
 3DS      plan-3    OAB       0.020
 3DS      plan-3    CAF       0.020
 3DS      plan-3    CAL       0.020
 3DS      plan-3    HAF       0.020
 3DS      plan-4    CAJ       0.020
 3DS      plan-4    CAF       0.020
 3DS      plan-4    CAG       0.020
 3DS      plan-4    CAH       0.020
 3DS      plan-4    HAF       0.020
# ------------------------------------------------------
