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
KBG      KBG '2-KETO-BETA-D-GLUCOSE               ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KBG
#
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
 KBG           OAG    O    O         0.000      0.000    0.000    0.000
 KBG           CAH    C    C         0.000     -1.177   -0.147    0.224
 KBG           CAI    C    CH1       0.000     -2.097    1.046    0.406
 KBG           HAI    H    H         0.000     -2.358    1.158    1.468
 KBG           OAL    O    OH1       0.000     -1.452    2.231   -0.064
 KBG           HOAL   H    H         0.000     -0.638    2.376    0.437
 KBG           CAB    C    CH1       0.000     -1.788   -1.527    0.333
 KBG           HAB    H    H         0.000     -2.108   -1.707    1.369
 KBG           OAA    O    OH1       0.000     -0.824   -2.511   -0.049
 KBG           HOAA   H    H         0.000     -1.220   -3.391    0.014
 KBG           OAC    O    O2        0.000     -2.919   -1.602   -0.536
 KBG           CAD    C    CH1       0.000     -3.868   -0.633   -0.098
 KBG           HAD    H    H         0.000     -4.013   -0.729    0.987
 KBG           CAE    C    CH2       0.000     -5.201   -0.869   -0.811
 KBG           HAE1   H    H         0.000     -5.041   -0.860   -1.891
 KBG           HAE2   H    H         0.000     -5.903   -0.078   -0.541
 KBG           OAF    O    OH1       0.000     -5.734   -2.135   -0.417
 KBG           HOAF   H    H         0.000     -6.576   -2.284   -0.868
 KBG           CAJ    C    CH1       0.000     -3.364    0.777   -0.419
 KBG           HAJ    H    H         0.000     -3.130    0.851   -1.490
 KBG           OAK    O    OH1       0.000     -4.370    1.734   -0.079
 KBG           HOAK   H    H         0.000     -4.044    2.624   -0.270
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
 KBG      OAG    n/a    CAH    START
 KBG      CAH    OAG    CAB    .
 KBG      CAI    CAH    OAL    .
 KBG      HAI    CAI    .      .
 KBG      OAL    CAI    HOAL   .
 KBG      HOAL   OAL    .      .
 KBG      CAB    CAH    OAC    .
 KBG      HAB    CAB    .      .
 KBG      OAA    CAB    HOAA   .
 KBG      HOAA   OAA    .      .
 KBG      OAC    CAB    CAD    .
 KBG      CAD    OAC    CAJ    .
 KBG      HAD    CAD    .      .
 KBG      CAE    CAD    OAF    .
 KBG      HAE1   CAE    .      .
 KBG      HAE2   CAE    .      .
 KBG      OAF    CAE    HOAF   .
 KBG      HOAF   OAF    .      .
 KBG      CAJ    CAD    OAK    .
 KBG      HAJ    CAJ    .      .
 KBG      OAK    CAJ    HOAK   .
 KBG      HOAK   OAK    .      END
 KBG      CAJ    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
 KBG      OAK    CAJ       single      1.432    0.020
 KBG      HOAK   OAK       single      0.967    0.020
 KBG      CAJ    CAI       single      1.524    0.020
 KBG      CAJ    CAD       single      1.524    0.020
 KBG      HAJ    CAJ       single      1.099    0.020
 KBG      OAL    CAI       single      1.432    0.020
 KBG      CAI    CAH       single      1.500    0.020
 KBG      HAI    CAI       single      1.099    0.020
 KBG      HOAL   OAL       single      0.967    0.020
 KBG      CAH    OAG       double      1.220    0.020
 KBG      CAB    CAH       single      1.500    0.020
 KBG      OAA    CAB       single      1.432    0.020
 KBG      OAC    CAB       single      1.426    0.020
 KBG      HAB    CAB       single      1.099    0.020
 KBG      HOAA   OAA       single      0.967    0.020
 KBG      CAD    OAC       single      1.426    0.020
 KBG      CAE    CAD       single      1.524    0.020
 KBG      HAD    CAD       single      1.099    0.020
 KBG      OAF    CAE       single      1.432    0.020
 KBG      HAE1   CAE       single      1.092    0.020
 KBG      HAE2   CAE       single      1.092    0.020
 KBG      HOAF   OAF       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
 KBG      OAG    CAH    CAI     120.500    3.000
 KBG      OAG    CAH    CAB     120.500    3.000
 KBG      CAI    CAH    CAB     120.000    3.000
 KBG      CAH    CAI    HAI     108.810    3.000
 KBG      CAH    CAI    OAL     109.470    3.000
 KBG      CAH    CAI    CAJ     109.470    3.000
 KBG      HAI    CAI    OAL     109.470    3.000
 KBG      HAI    CAI    CAJ     108.340    3.000
 KBG      OAL    CAI    CAJ     109.470    3.000
 KBG      CAI    OAL    HOAL    109.470    3.000
 KBG      CAH    CAB    HAB     108.810    3.000
 KBG      CAH    CAB    OAA     109.470    3.000
 KBG      CAH    CAB    OAC     109.470    3.000
 KBG      HAB    CAB    OAA     109.470    3.000
 KBG      HAB    CAB    OAC     109.470    3.000
 KBG      OAA    CAB    OAC     109.470    3.000
 KBG      CAB    OAA    HOAA    109.470    3.000
 KBG      CAB    OAC    CAD     111.800    3.000
 KBG      OAC    CAD    HAD     109.470    3.000
 KBG      OAC    CAD    CAE     109.470    3.000
 KBG      OAC    CAD    CAJ     109.470    3.000
 KBG      HAD    CAD    CAE     108.340    3.000
 KBG      HAD    CAD    CAJ     108.340    3.000
 KBG      CAE    CAD    CAJ     111.000    3.000
 KBG      CAD    CAE    HAE1    109.470    3.000
 KBG      CAD    CAE    HAE2    109.470    3.000
 KBG      CAD    CAE    OAF     109.470    3.000
 KBG      HAE1   CAE    HAE2    107.900    3.000
 KBG      HAE1   CAE    OAF     109.470    3.000
 KBG      HAE2   CAE    OAF     109.470    3.000
 KBG      CAE    OAF    HOAF    109.470    3.000
 KBG      CAD    CAJ    HAJ     108.340    3.000
 KBG      CAD    CAJ    OAK     109.470    3.000
 KBG      CAD    CAJ    CAI     111.000    3.000
 KBG      HAJ    CAJ    OAK     109.470    3.000
 KBG      HAJ    CAJ    CAI     108.340    3.000
 KBG      OAK    CAJ    CAI     109.470    3.000
 KBG      CAJ    OAK    HOAK    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
 KBG      var_1    OAG    CAH    CAI    OAL        0.000   20.000   3
 KBG      var_2    CAH    CAI    OAL    HOAL     -60.014   20.000   1
 KBG      var_3    OAG    CAH    CAB    OAC     -120.000   20.000   3
 KBG      var_4    CAH    CAB    OAA    HOAA    -179.448   20.000   1
 KBG      var_5    CAH    CAB    OAC    CAD      -60.000   20.000   1
 KBG      var_6    CAB    OAC    CAD    CAJ       60.000   20.000   1
 KBG      var_7    OAC    CAD    CAE    OAF       64.718   20.000   3
 KBG      var_8    CAD    CAE    OAF    HOAF     179.994   20.000   1
 KBG      var_9    OAC    CAD    CAJ    OAK      180.000   20.000   3
 KBG      var_10   CAD    CAJ    CAI    CAH       60.000   20.000   3
 KBG      var_11   CAD    CAJ    OAK    HOAK     179.164   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
 KBG      chir_01  CAJ    OAK    CAI    CAD       negativ
 KBG      chir_02  CAI    CAJ    OAL    CAH       positiv
 KBG      chir_03  CAB    CAH    OAA    OAC       positiv
 KBG      chir_04  CAD    CAJ    OAC    CAE       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
 KBG      plan-1    CAH       0.020
 KBG      plan-1    CAI       0.000
 KBG      plan-1    OAG       0.000
 KBG      plan-1    CAB       0.000
# ------------------------------------------------------
