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
KDP      KDP '2-KETO-DEOXY-GALACTOSE              ' non-polymer        24  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KDP
#
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
 KDP           OXT    O    O         0.000      0.000    0.000    0.000
 KDP           CAM    C    C         0.000     -0.526   -1.085    0.076
 KDP           CAL    C    C         0.000      0.311   -2.318    0.121
 KDP           OAF    O    OC       -0.500     -0.234   -3.441    0.199
 KDP           OAA    O    OC       -0.500      1.558   -2.228    0.081
 KDP           CAJ    C    CH2       0.000     -2.028   -1.192    0.124
 KDP           HAJ1   H    H         0.000     -2.328   -1.682    1.053
 KDP           HAJ2   H    H         0.000     -2.378   -1.782   -0.726
 KDP           CAO    C    CH1       0.000     -2.642    0.208    0.063
 KDP           HAO    H    H         0.000     -2.221    0.828    0.867
 KDP           OAE    O    OH1       0.000     -2.347    0.803   -1.202
 KDP           HAE    H    H         0.000     -2.717    0.256   -1.908
 KDP           CAN    C    CH1       0.000     -4.159    0.108    0.237
 KDP           HAN    H    H         0.000     -4.388   -0.266    1.245
 KDP           OAD    O    OH1       0.000     -4.692   -0.791   -0.737
 KDP           HAD    H    H         0.000     -4.491   -0.461   -1.623
 KDP           CAI    C    CH2       0.000     -4.786    1.491    0.052
 KDP           HAI1   H    H         0.000     -4.633    1.824   -0.977
 KDP           HAI2   H    H         0.000     -4.313    2.198    0.736
 KDP           OAK    O    O2        0.000     -6.186    1.421    0.329
 KDP           PAP    P    P         0.000     -7.164    2.696    0.233
 KDP           OAH    O    OP       -0.666     -6.772    3.712    1.283
 KDP           OAC    O    OP       -0.666     -8.592    2.254    0.467
 KDP           OAG    O    OP       -0.666     -7.047    3.319   -1.140
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
 KDP      OXT    n/a    CAM    START
 KDP      CAM    OXT    CAJ    .
 KDP      CAL    CAM    OAA    .
 KDP      OAF    CAL    .      .
 KDP      OAA    CAL    .      .
 KDP      CAJ    CAM    CAO    .
 KDP      HAJ1   CAJ    .      .
 KDP      HAJ2   CAJ    .      .
 KDP      CAO    CAJ    CAN    .
 KDP      HAO    CAO    .      .
 KDP      OAE    CAO    HAE    .
 KDP      HAE    OAE    .      .
 KDP      CAN    CAO    CAI    .
 KDP      HAN    CAN    .      .
 KDP      OAD    CAN    HAD    .
 KDP      HAD    OAD    .      .
 KDP      CAI    CAN    OAK    .
 KDP      HAI1   CAI    .      .
 KDP      HAI2   CAI    .      .
 KDP      OAK    CAI    PAP    .
 KDP      PAP    OAK    OAG    .
 KDP      OAH    PAP    .      .
 KDP      OAC    PAP    .      .
 KDP      OAG    PAP    .      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
 KDP      OAH    PAP       deloc       1.510    0.020
 KDP      OAC    PAP       deloc       1.510    0.020
 KDP      OAG    PAP       deloc       1.510    0.020
 KDP      PAP    OAK       single      1.610    0.020
 KDP      OAK    CAI       single      1.426    0.020
 KDP      CAI    CAN       single      1.524    0.020
 KDP      OAD    CAN       single      1.432    0.020
 KDP      CAN    CAO       single      1.524    0.020
 KDP      OAE    CAO       single      1.432    0.020
 KDP      CAO    CAJ       single      1.524    0.020
 KDP      CAJ    CAM       single      1.510    0.020
 KDP      CAL    CAM       single      1.460    0.020
 KDP      CAM    OXT       double      1.220    0.020
 KDP      OAA    CAL       deloc       1.250    0.020
 KDP      OAF    CAL       deloc       1.250    0.020
 KDP      HAI1   CAI       single      1.092    0.020
 KDP      HAI2   CAI       single      1.092    0.020
 KDP      HAN    CAN       single      1.099    0.020
 KDP      HAD    OAD       single      0.967    0.020
 KDP      HAO    CAO       single      1.099    0.020
 KDP      HAE    OAE       single      0.967    0.020
 KDP      HAJ1   CAJ       single      1.092    0.020
 KDP      HAJ2   CAJ       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
 KDP      OXT    CAM    CAL     120.500    3.000
 KDP      OXT    CAM    CAJ     120.500    3.000
 KDP      CAL    CAM    CAJ     120.000    3.000
 KDP      CAM    CAL    OAF     120.000    3.000
 KDP      CAM    CAL    OAA     120.000    3.000
 KDP      OAF    CAL    OAA     123.000    3.000
 KDP      CAM    CAJ    HAJ1    109.470    3.000
 KDP      CAM    CAJ    HAJ2    109.470    3.000
 KDP      CAM    CAJ    CAO     109.470    3.000
 KDP      HAJ1   CAJ    HAJ2    107.900    3.000
 KDP      HAJ1   CAJ    CAO     109.470    3.000
 KDP      HAJ2   CAJ    CAO     109.470    3.000
 KDP      CAJ    CAO    HAO     108.340    3.000
 KDP      CAJ    CAO    OAE     109.470    3.000
 KDP      CAJ    CAO    CAN     111.000    3.000
 KDP      HAO    CAO    OAE     109.470    3.000
 KDP      HAO    CAO    CAN     108.340    3.000
 KDP      OAE    CAO    CAN     109.470    3.000
 KDP      CAO    OAE    HAE     109.470    3.000
 KDP      CAO    CAN    HAN     108.340    3.000
 KDP      CAO    CAN    OAD     109.470    3.000
 KDP      CAO    CAN    CAI     111.000    3.000
 KDP      HAN    CAN    OAD     109.470    3.000
 KDP      HAN    CAN    CAI     108.340    3.000
 KDP      OAD    CAN    CAI     109.470    3.000
 KDP      CAN    OAD    HAD     109.470    3.000
 KDP      CAN    CAI    HAI1    109.470    3.000
 KDP      CAN    CAI    HAI2    109.470    3.000
 KDP      CAN    CAI    OAK     109.470    3.000
 KDP      HAI1   CAI    HAI2    107.900    3.000
 KDP      HAI1   CAI    OAK     109.470    3.000
 KDP      HAI2   CAI    OAK     109.470    3.000
 KDP      CAI    OAK    PAP     120.500    3.000
 KDP      OAK    PAP    OAH     108.200    3.000
 KDP      OAK    PAP    OAC     108.200    3.000
 KDP      OAK    PAP    OAG     108.200    3.000
 KDP      OAH    PAP    OAC     119.900    3.000
 KDP      OAH    PAP    OAG     119.900    3.000
 KDP      OAC    PAP    OAG     119.900    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
 KDP      var_1    OXT    CAM    CAL    OAA        0.005   20.000   1
 KDP      var_2    OXT    CAM    CAJ    CAO        0.010   20.000   3
 KDP      var_3    CAM    CAJ    CAO    CAN     -175.018   20.000   3
 KDP      var_4    CAJ    CAO    OAE    HAE       59.954   20.000   1
 KDP      var_5    CAJ    CAO    CAN    CAI     -174.996   20.000   3
 KDP      var_6    CAO    CAN    OAD    HAD      -60.026   20.000   1
 KDP      var_7    CAO    CAN    CAI    OAK     -174.986   20.000   3
 KDP      var_8    CAN    CAI    OAK    PAP      179.990   20.000   1
 KDP      var_9    CAI    OAK    PAP    OAG       54.989   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
 KDP      chir_01  CAN    CAI    OAD    CAO       negativ
 KDP      chir_02  CAO    CAN    OAE    CAJ       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
 KDP      plan-1    CAM       0.020
 KDP      plan-1    CAJ       0.020
 KDP      plan-1    CAL       0.020
 KDP      plan-1    OXT       0.020
 KDP      plan-2    CAL       0.020
 KDP      plan-2    CAM       0.020
 KDP      plan-2    OAA       0.020
 KDP      plan-2    OAF       0.020
# ------------------------------------------------------
