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
VDO      VDO '"[(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-' non-polymer        51  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDO
#
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
 VDO           OAX    O    OP       -0.666      0.000    0.000    0.000
 VDO           PBA    P    P         0.000     -0.403    1.293   -0.674
 VDO           OAY    O    OP       -0.666      0.172    2.463    0.093
 VDO           OAZ    O    OP       -0.666      0.127    1.309   -2.091
 VDO           OAW    O    O2        0.000     -2.009    1.407   -0.701
 VDO           CAG    C    CH2       0.000     -2.814    1.313    0.475
 VDO           HAG1   H    H         0.000     -2.535    2.107    1.171
 VDO           HAG2   H    H         0.000     -2.655    0.342    0.949
 VDO           CAF    C    CH1       0.000     -4.289    1.462    0.095
 VDO           HAF    H    H         0.000     -4.547    0.719   -0.672
 VDO           CAE    C    CH1       0.000     -4.535    2.870   -0.453
 VDO           HAE    H    H         0.000     -4.277    3.613    0.314
 VDO           OAU    O    OH1       0.000     -3.723    3.078   -1.610
 VDO           HAU    H    H         0.000     -3.878    3.968   -1.956
 VDO           CAC    C    CH1       0.000     -6.010    3.019   -0.832
 VDO           HAC    H    H         0.000     -6.268    2.276   -1.600
 VDO           OAP    O    OH1       0.000     -6.240    4.333   -1.345
 VDO           HAP    H    H         0.000     -7.171    4.426   -1.585
 VDO           CAB    C    CH1       0.000     -6.880    2.796    0.405
 VDO           HAB    H    H         0.000     -6.622    3.539    1.173
 VDO           OAO    O    OH1       0.000     -8.257    2.935    0.052
 VDO           HAO    H    H         0.000     -8.412    3.824   -0.296
 VDO           CAA    C    CH1       0.000     -6.635    1.388    0.954
 VDO           HAA    H    H         0.000     -7.260    1.228    1.844
 VDO           CAV    C    CH2       0.000     -5.160    1.239    1.334
 VDO           HAV2   H    H         0.000     -4.985    0.236    1.727
 VDO           HAV1   H    H         0.000     -4.904    1.977    2.097
 VDO           NAN    N    NH1       0.000     -6.979    0.395   -0.071
 VDO           HAN    H    H         0.000     -6.962    0.571   -1.066
 VDO           CAM    C    CH1       0.000     -7.353   -0.886    0.541
 VDO           HAM    H    H         0.000     -6.772   -1.032    1.463
 VDO           CAJ    C    CH1       0.000     -7.046   -2.024   -0.435
 VDO           HAJ    H    H         0.000     -5.958   -2.151   -0.524
 VDO           OAT    O    OH1       0.000     -7.601   -1.720   -1.716
 VDO           HAT    H    H         0.000     -7.405   -2.441   -2.330
 VDO           CAI    C    CH1       0.000     -7.675   -3.313    0.107
 VDO           HAI    H    H         0.000     -7.359   -4.167   -0.509
 VDO           OAS    O    OH1       0.000     -7.263   -3.516    1.460
 VDO           HAS    H    H         0.000     -7.662   -4.329    1.800
 VDO           CAH    C    CH1       0.000     -9.198   -3.170    0.050
 VDO           HAH    H    H         0.000     -9.662   -3.998    0.603
 VDO           OAR    O    OH1       0.000     -9.626   -3.212   -1.313
 VDO           HAR    H    H         0.000    -10.588   -3.120   -1.351
 VDO           CAK    C    C         0.000     -9.617   -1.866    0.664
 VDO           CAL    C    C1        0.000     -8.816   -0.872    0.874
 VDO           HAL    H    H         0.000     -9.225    0.022    1.314
 VDO           CAD    C    CH2       0.000    -11.062   -1.706    1.061
 VDO           HAD1   H    H         0.000    -11.322   -2.466    1.800
 VDO           HAD2   H    H         0.000    -11.696   -1.824    0.180
 VDO           OAQ    O    OH1       0.000    -11.260   -0.406    1.622
 VDO           HAQ    H    H         0.000    -12.187   -0.304    1.877
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
 VDO      OAX    n/a    PBA    START
 VDO      PBA    OAX    OAW    .
 VDO      OAY    PBA    .      .
 VDO      OAZ    PBA    .      .
 VDO      OAW    PBA    CAG    .
 VDO      CAG    OAW    CAF    .
 VDO      HAG1   CAG    .      .
 VDO      HAG2   CAG    .      .
 VDO      CAF    CAG    CAE    .
 VDO      HAF    CAF    .      .
 VDO      CAE    CAF    CAC    .
 VDO      HAE    CAE    .      .
 VDO      OAU    CAE    HAU    .
 VDO      HAU    OAU    .      .
 VDO      CAC    CAE    CAB    .
 VDO      HAC    CAC    .      .
 VDO      OAP    CAC    HAP    .
 VDO      HAP    OAP    .      .
 VDO      CAB    CAC    CAA    .
 VDO      HAB    CAB    .      .
 VDO      OAO    CAB    HAO    .
 VDO      HAO    OAO    .      .
 VDO      CAA    CAB    NAN    .
 VDO      HAA    CAA    .      .
 VDO      CAV    CAA    HAV1   .
 VDO      HAV2   CAV    .      .
 VDO      HAV1   CAV    .      .
 VDO      NAN    CAA    CAM    .
 VDO      HAN    NAN    .      .
 VDO      CAM    NAN    CAJ    .
 VDO      HAM    CAM    .      .
 VDO      CAJ    CAM    CAI    .
 VDO      HAJ    CAJ    .      .
 VDO      OAT    CAJ    HAT    .
 VDO      HAT    OAT    .      .
 VDO      CAI    CAJ    CAH    .
 VDO      HAI    CAI    .      .
 VDO      OAS    CAI    HAS    .
 VDO      HAS    OAS    .      .
 VDO      CAH    CAI    CAK    .
 VDO      HAH    CAH    .      .
 VDO      OAR    CAH    HAR    .
 VDO      HAR    OAR    .      .
 VDO      CAK    CAH    CAD    .
 VDO      CAL    CAK    HAL    .
 VDO      HAL    CAL    .      .
 VDO      CAD    CAK    OAQ    .
 VDO      HAD1   CAD    .      .
 VDO      HAD2   CAD    .      .
 VDO      OAQ    CAD    HAQ    .
 VDO      HAQ    OAQ    .      END
 VDO      CAF    CAV    .    ADD
 VDO      CAM    CAL    .    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
 VDO      OAY    PBA       deloc       1.510    0.020
 VDO      OAZ    PBA       deloc       1.510    0.020
 VDO      PBA    OAX       deloc       1.510    0.020
 VDO      OAW    PBA       single      1.610    0.020
 VDO      CAG    OAW       single      1.426    0.020
 VDO      CAF    CAG       single      1.524    0.020
 VDO      CAF    CAV       single      1.524    0.020
 VDO      CAE    CAF       single      1.524    0.020
 VDO      CAV    CAA       single      1.524    0.020
 VDO      OAU    CAE       single      1.432    0.020
 VDO      CAC    CAE       single      1.524    0.020
 VDO      OAP    CAC       single      1.432    0.020
 VDO      CAB    CAC       single      1.524    0.020
 VDO      OAO    CAB       single      1.432    0.020
 VDO      CAA    CAB       single      1.524    0.020
 VDO      NAN    CAA       single      1.450    0.020
 VDO      CAM    NAN       single      1.450    0.020
 VDO      CAM    CAL       single      1.510    0.020
 VDO      CAJ    CAM       single      1.524    0.020
 VDO      CAL    CAK       double      1.340    0.020
 VDO      OAT    CAJ       single      1.432    0.020
 VDO      CAI    CAJ       single      1.524    0.020
 VDO      OAS    CAI       single      1.432    0.020
 VDO      CAH    CAI       single      1.524    0.020
 VDO      OAR    CAH       single      1.432    0.020
 VDO      CAK    CAH       single      1.500    0.020
 VDO      CAD    CAK       single      1.510    0.020
 VDO      OAQ    CAD       single      1.432    0.020
 VDO      HAG1   CAG       single      1.092    0.020
 VDO      HAG2   CAG       single      1.092    0.020
 VDO      HAF    CAF       single      1.099    0.020
 VDO      HAV1   CAV       single      1.092    0.020
 VDO      HAV2   CAV       single      1.092    0.020
 VDO      HAE    CAE       single      1.099    0.020
 VDO      HAA    CAA       single      1.099    0.020
 VDO      HAU    OAU       single      0.967    0.020
 VDO      HAC    CAC       single      1.099    0.020
 VDO      HAP    OAP       single      0.967    0.020
 VDO      HAB    CAB       single      1.099    0.020
 VDO      HAO    OAO       single      0.967    0.020
 VDO      HAN    NAN       single      1.010    0.020
 VDO      HAM    CAM       single      1.099    0.020
 VDO      HAL    CAL       single      1.077    0.020
 VDO      HAJ    CAJ       single      1.099    0.020
 VDO      HAT    OAT       single      0.967    0.020
 VDO      HAI    CAI       single      1.099    0.020
 VDO      HAS    OAS       single      0.967    0.020
 VDO      HAH    CAH       single      1.099    0.020
 VDO      HAR    OAR       single      0.967    0.020
 VDO      HAD1   CAD       single      1.092    0.020
 VDO      HAD2   CAD       single      1.092    0.020
 VDO      HAQ    OAQ       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
 VDO      OAX    PBA    OAY     119.900    3.000
 VDO      OAX    PBA    OAZ     119.900    3.000
 VDO      OAX    PBA    OAW     108.200    3.000
 VDO      OAY    PBA    OAZ     119.900    3.000
 VDO      OAY    PBA    OAW     108.200    3.000
 VDO      OAZ    PBA    OAW     108.200    3.000
 VDO      PBA    OAW    CAG     120.500    3.000
 VDO      OAW    CAG    HAG1    109.470    3.000
 VDO      OAW    CAG    HAG2    109.470    3.000
 VDO      OAW    CAG    CAF     109.470    3.000
 VDO      HAG1   CAG    HAG2    107.900    3.000
 VDO      HAG1   CAG    CAF     109.470    3.000
 VDO      HAG2   CAG    CAF     109.470    3.000
 VDO      CAG    CAF    HAF     108.340    3.000
 VDO      CAG    CAF    CAE     111.000    3.000
 VDO      CAG    CAF    CAV     109.470    3.000
 VDO      HAF    CAF    CAE     108.340    3.000
 VDO      HAF    CAF    CAV     108.340    3.000
 VDO      CAE    CAF    CAV     111.000    3.000
 VDO      CAF    CAE    HAE     108.340    3.000
 VDO      CAF    CAE    OAU     109.470    3.000
 VDO      CAF    CAE    CAC     111.000    3.000
 VDO      HAE    CAE    OAU     109.470    3.000
 VDO      HAE    CAE    CAC     108.340    3.000
 VDO      OAU    CAE    CAC     109.470    3.000
 VDO      CAE    OAU    HAU     109.470    3.000
 VDO      CAE    CAC    HAC     108.340    3.000
 VDO      CAE    CAC    OAP     109.470    3.000
 VDO      CAE    CAC    CAB     111.000    3.000
 VDO      HAC    CAC    OAP     109.470    3.000
 VDO      HAC    CAC    CAB     108.340    3.000
 VDO      OAP    CAC    CAB     109.470    3.000
 VDO      CAC    OAP    HAP     109.470    3.000
 VDO      CAC    CAB    HAB     108.340    3.000
 VDO      CAC    CAB    OAO     109.470    3.000
 VDO      CAC    CAB    CAA     111.000    3.000
 VDO      HAB    CAB    OAO     109.470    3.000
 VDO      HAB    CAB    CAA     108.340    3.000
 VDO      OAO    CAB    CAA     109.470    3.000
 VDO      CAB    OAO    HAO     109.470    3.000
 VDO      CAB    CAA    HAA     108.340    3.000
 VDO      CAB    CAA    CAV     111.000    3.000
 VDO      CAB    CAA    NAN     110.000    3.000
 VDO      HAA    CAA    CAV     108.340    3.000
 VDO      HAA    CAA    NAN     108.550    3.000
 VDO      CAV    CAA    NAN     110.000    3.000
 VDO      CAA    CAV    HAV2    109.470    3.000
 VDO      CAA    CAV    HAV1    109.470    3.000
 VDO      CAA    CAV    CAF     111.000    3.000
 VDO      HAV2   CAV    HAV1    107.900    3.000
 VDO      HAV2   CAV    CAF     109.470    3.000
 VDO      HAV1   CAV    CAF     109.470    3.000
 VDO      CAA    NAN    HAN     118.500    3.000
 VDO      CAA    NAN    CAM     120.000    3.000
 VDO      HAN    NAN    CAM     118.500    3.000
 VDO      NAN    CAM    HAM     108.550    3.000
 VDO      NAN    CAM    CAJ     110.000    3.000
 VDO      NAN    CAM    CAL     111.600    3.000
 VDO      HAM    CAM    CAJ     108.340    3.000
 VDO      HAM    CAM    CAL     108.810    3.000
 VDO      CAJ    CAM    CAL     109.470    3.000
 VDO      CAM    CAJ    HAJ     108.340    3.000
 VDO      CAM    CAJ    OAT     109.470    3.000
 VDO      CAM    CAJ    CAI     111.000    3.000
 VDO      HAJ    CAJ    OAT     109.470    3.000
 VDO      HAJ    CAJ    CAI     108.340    3.000
 VDO      OAT    CAJ    CAI     109.470    3.000
 VDO      CAJ    OAT    HAT     109.470    3.000
 VDO      CAJ    CAI    HAI     108.340    3.000
 VDO      CAJ    CAI    OAS     109.470    3.000
 VDO      CAJ    CAI    CAH     111.000    3.000
 VDO      HAI    CAI    OAS     109.470    3.000
 VDO      HAI    CAI    CAH     108.340    3.000
 VDO      OAS    CAI    CAH     109.470    3.000
 VDO      CAI    OAS    HAS     109.470    3.000
 VDO      CAI    CAH    HAH     108.340    3.000
 VDO      CAI    CAH    OAR     109.470    3.000
 VDO      CAI    CAH    CAK     109.470    3.000
 VDO      HAH    CAH    OAR     109.470    3.000
 VDO      HAH    CAH    CAK     108.810    3.000
 VDO      OAR    CAH    CAK     109.470    3.000
 VDO      CAH    OAR    HAR     109.470    3.000
 VDO      CAH    CAK    CAL     120.000    3.000
 VDO      CAH    CAK    CAD     120.000    3.000
 VDO      CAL    CAK    CAD     120.000    3.000
 VDO      CAK    CAL    HAL     120.000    3.000
 VDO      CAK    CAL    CAM     120.500    3.000
 VDO      HAL    CAL    CAM     120.000    3.000
 VDO      CAK    CAD    HAD1    109.470    3.000
 VDO      CAK    CAD    HAD2    109.470    3.000
 VDO      CAK    CAD    OAQ     109.500    3.000
 VDO      HAD1   CAD    HAD2    107.900    3.000
 VDO      HAD1   CAD    OAQ     109.470    3.000
 VDO      HAD2   CAD    OAQ     109.470    3.000
 VDO      CAD    OAQ    HAQ     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
 VDO      var_1    OAX    PBA    OAW    CAG       54.973   20.000   1
 VDO      var_2    PBA    OAW    CAG    CAF     -179.990   20.000   1
 VDO      var_3    OAW    CAG    CAF    CAE      -65.007   20.000   3
 VDO      var_4    CAG    CAF    CAV    CAA      180.000   20.000   3
 VDO      var_5    CAG    CAF    CAE    CAC      180.000   20.000   3
 VDO      var_6    CAF    CAE    OAU    HAU      179.993   20.000   1
 VDO      var_7    CAF    CAE    CAC    CAB       60.000   20.000   3
 VDO      var_8    CAE    CAC    OAP    HAP      179.967   20.000   1
 VDO      var_9    CAE    CAC    CAB    CAA      -60.000   20.000   3
 VDO      var_10   CAC    CAB    OAO    HAO      -59.961   20.000   1
 VDO      var_11   CAC    CAB    CAA    NAN      -60.000   20.000   3
 VDO      var_12   CAB    CAA    CAV    CAF      -60.000   20.000   3
 VDO      var_13   CAB    CAA    NAN    CAM     -154.087   20.000   3
 VDO      var_14   CAA    NAN    CAM    CAJ     -152.649   20.000   3
 VDO      var_15   NAN    CAM    CAL    CAK      150.000   20.000   1
 VDO      var_16   NAN    CAM    CAJ    CAI      180.000   20.000   3
 VDO      var_17   CAM    CAJ    OAT    HAT     -179.979   20.000   1
 VDO      var_18   CAM    CAJ    CAI    CAH       60.000   20.000   3
 VDO      var_19   CAJ    CAI    OAS    HAS      179.921   20.000   1
 VDO      var_20   CAJ    CAI    CAH    CAK      -60.000   20.000   3
 VDO      var_21   CAI    CAH    OAR    HAR     -179.946   20.000   1
 VDO      var_22   CAI    CAH    CAK    CAD     -150.000   20.000   3
 VDO      var_23   CAH    CAK    CAL    CAM        0.000   20.000   1
 VDO      var_24   CAH    CAK    CAD    OAQ     -179.993   20.000   3
 VDO      var_25   CAK    CAD    OAQ    HAQ     -179.983   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
 VDO      chir_01  CAF    CAG    CAV    CAE       negativ
 VDO      chir_02  CAE    CAF    OAU    CAC       negativ
 VDO      chir_03  CAC    CAE    OAP    CAB       positiv
 VDO      chir_04  CAB    CAC    OAO    CAA       negativ
 VDO      chir_05  CAA    CAV    CAB    NAN       negativ
 VDO      chir_06  CAM    NAN    CAL    CAJ       negativ
 VDO      chir_07  CAJ    CAM    OAT    CAI       positiv
 VDO      chir_08  CAI    CAJ    OAS    CAH       negativ
 VDO      chir_09  CAH    CAI    OAR    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
 VDO      plan-1    NAN       0.020
 VDO      plan-1    CAA       0.020
 VDO      plan-1    CAM       0.020
 VDO      plan-1    HAN       0.020
 VDO      plan-2    CAL       0.020
 VDO      plan-2    CAM       0.020
 VDO      plan-2    CAK       0.020
 VDO      plan-2    HAL       0.020
 VDO      plan-3    CAK       0.020
 VDO      plan-3    CAL       0.020
 VDO      plan-3    CAH       0.020
 VDO      plan-3    CAD       0.020
 VDO      plan-3    HAL       0.020
# ------------------------------------------------------
