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
VPU      VPU '"[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hy' non-polymer        53  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VPU
#
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
 VPU           OAR    O    O         0.000      0.000    0.000    0.000
 VPU           CAP    C    C         0.000     -0.411   -1.103   -0.305
 VPU           NAO    N    NH1       0.000      0.459   -2.102   -0.550
 VPU           HNAO   H    H         0.000      0.117   -3.035   -0.734
 VPU           CAS    C    CR6       0.000      1.835   -1.849   -0.549
 VPU           CAX    C    CR16      0.000      2.668   -2.530   -1.427
 VPU           HAX    H    H         0.000      2.255   -3.261   -2.110
 VPU           CAW    C    CR16      0.000      4.026   -2.274   -1.427
 VPU           HAW    H    H         0.000      4.675   -2.798   -2.117
 VPU           CAV    C    CR16      0.000      4.557   -1.348   -0.547
 VPU           HAV    H    H         0.000      5.622   -1.152   -0.545
 VPU           CAU    C    CR16      0.000      3.729   -0.672    0.332
 VPU           HAU    H    H         0.000      4.147    0.052    1.020
 VPU           CAT    C    CR16      0.000      2.371   -0.920    0.333
 VPU           HAT    H    H         0.000      1.724   -0.391    1.022
 VPU           OAQ    O    O2        0.000     -1.736   -1.325   -0.397
 VPU           NAY    N    N         0.000     -2.471   -0.382   -0.163
 VPU           CAA    C    C         0.000     -3.751   -0.532   -0.235
 VPU           OAL    O    O2        0.000     -4.298   -1.729   -0.567
 VPU           CAE    C    CH1       0.000     -5.317   -2.214    0.315
 VPU           HAE    H    H         0.000     -4.876   -2.441    1.295
 VPU           CAF    C    CH2       0.000     -5.941   -3.481   -0.271
 VPU           HAF    H    H         0.000     -6.299   -3.276   -1.282
 VPU           HAFA   H    H         0.000     -6.779   -3.796    0.354
 VPU           OAM    O    OH1       0.000     -4.960   -4.519   -0.313
 VPU           HOAM   H    H         0.000     -5.355   -5.320   -0.684
 VPU           CAD    C    CH1       0.000     -6.397   -1.140    0.477
 VPU           HAD    H    H         0.000     -6.855   -0.930   -0.500
 VPU           OAK    O    OH1       0.000     -7.400   -1.605    1.383
 VPU           HOAK   H    H         0.000     -7.800   -2.413    1.033
 VPU           CAC    C    CH1       0.000     -5.764    0.141    1.029
 VPU           HAC    H    H         0.000     -5.307   -0.066    2.007
 VPU           OAJ    O    OH1       0.000     -6.767    1.147    1.172
 VPU           HOAJ   H    H         0.000     -7.444    0.841    1.790
 VPU           CAB    C    CH1       0.000     -4.686    0.624    0.050
 VPU           HAB    H    H         0.000     -5.157    0.958   -0.885
 VPU           NAI    N    NH1       0.000     -3.935    1.730    0.648
 VPU           HNAI   H    H         0.000     -3.882    1.820    1.653
 VPU           CAG    C    C         0.000     -3.316    2.629   -0.142
 VPU           OAN    O    O         0.000     -3.378    2.521   -1.348
 VPU           CAH    C    CH2       0.000     -2.544    3.768    0.474
 VPU           HAH    H    H         0.000     -1.744    3.367    1.100
 VPU           HAHA   H    H         0.000     -3.216    4.373    1.086
 VPU           C1     C    CH2       0.000     -1.942    4.634   -0.634
 VPU           H1     H    H         0.000     -2.744    5.032   -1.260
 VPU           H1A    H    H         0.000     -1.271    4.027   -1.246
 VPU           C2     C    CH2       0.000     -1.159    5.791   -0.009
 VPU           H2     H    H         0.000     -0.358    5.391    0.617
 VPU           H2A    H    H         0.000     -1.831    6.395    0.603
 VPU           C3     C    CH3       0.000     -0.558    6.657   -1.117
 VPU           H3B    H    H         0.000     -1.334    7.047   -1.726
 VPU           H3A    H    H         0.000     -0.014    7.460   -0.687
 VPU           H3     H    H         0.000      0.094    6.072   -1.714
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
 VPU      OAR    n/a    CAP    START
 VPU      CAP    OAR    OAQ    .
 VPU      NAO    CAP    CAS    .
 VPU      HNAO   NAO    .      .
 VPU      CAS    NAO    CAX    .
 VPU      CAX    CAS    CAW    .
 VPU      HAX    CAX    .      .
 VPU      CAW    CAX    CAV    .
 VPU      HAW    CAW    .      .
 VPU      CAV    CAW    CAU    .
 VPU      HAV    CAV    .      .
 VPU      CAU    CAV    CAT    .
 VPU      HAU    CAU    .      .
 VPU      CAT    CAU    HAT    .
 VPU      HAT    CAT    .      .
 VPU      OAQ    CAP    NAY    .
 VPU      NAY    OAQ    CAA    .
 VPU      CAA    NAY    CAB    .
 VPU      OAL    CAA    CAE    .
 VPU      CAE    OAL    CAD    .
 VPU      HAE    CAE    .      .
 VPU      CAF    CAE    OAM    .
 VPU      HAF    CAF    .      .
 VPU      HAFA   CAF    .      .
 VPU      OAM    CAF    HOAM   .
 VPU      HOAM   OAM    .      .
 VPU      CAD    CAE    CAC    .
 VPU      HAD    CAD    .      .
 VPU      OAK    CAD    HOAK   .
 VPU      HOAK   OAK    .      .
 VPU      CAC    CAD    OAJ    .
 VPU      HAC    CAC    .      .
 VPU      OAJ    CAC    HOAJ   .
 VPU      HOAJ   OAJ    .      .
 VPU      CAB    CAA    NAI    .
 VPU      HAB    CAB    .      .
 VPU      NAI    CAB    CAG    .
 VPU      HNAI   NAI    .      .
 VPU      CAG    NAI    CAH    .
 VPU      OAN    CAG    .      .
 VPU      CAH    CAG    C1     .
 VPU      HAH    CAH    .      .
 VPU      HAHA   CAH    .      .
 VPU      C1     CAH    C2     .
 VPU      H1     C1     .      .
 VPU      H1A    C1     .      .
 VPU      C2     C1     C3     .
 VPU      H2     C2     .      .
 VPU      H2A    C2     .      .
 VPU      C3     C2     H3     .
 VPU      H3B    C3     .      .
 VPU      H3A    C3     .      .
 VPU      H3     C3     .      END
 VPU      CAB    CAC    .    ADD
 VPU      CAS    CAT    .    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
 VPU      C3     C2        single      1.513    0.020
 VPU      C2     C1        single      1.524    0.020
 VPU      C1     CAH       single      1.524    0.020
 VPU      CAH    CAG       single      1.510    0.020
 VPU      OAN    CAG       double      1.220    0.020
 VPU      CAG    NAI       single      1.330    0.020
 VPU      NAI    CAB       single      1.450    0.020
 VPU      CAB    CAC       single      1.524    0.020
 VPU      CAB    CAA       single      1.500    0.020
 VPU      OAJ    CAC       single      1.432    0.020
 VPU      CAC    CAD       single      1.524    0.020
 VPU      OAK    CAD       single      1.432    0.020
 VPU      CAD    CAE       single      1.524    0.020
 VPU      CAF    CAE       single      1.524    0.020
 VPU      CAE    OAL       single      1.426    0.020
 VPU      OAM    CAF       single      1.432    0.020
 VPU      OAL    CAA       single      1.454    0.020
 VPU      CAA    NAY       double      1.260    0.020
 VPU      NAY    OAQ       single      1.255    0.020
 VPU      OAQ    CAP       single      1.454    0.020
 VPU      CAP    OAR       double      1.220    0.020
 VPU      NAO    CAP       single      1.330    0.020
 VPU      CAS    NAO       single      1.350    0.020
 VPU      CAS    CAT       double      1.390    0.020
 VPU      CAX    CAS       single      1.390    0.020
 VPU      CAT    CAU       single      1.390    0.020
 VPU      CAU    CAV       double      1.390    0.020
 VPU      CAV    CAW       single      1.390    0.020
 VPU      CAW    CAX       double      1.390    0.020
 VPU      H3     C3        single      1.059    0.020
 VPU      H3A    C3        single      1.059    0.020
 VPU      H3B    C3        single      1.059    0.020
 VPU      H2     C2        single      1.092    0.020
 VPU      H2A    C2        single      1.092    0.020
 VPU      H1     C1        single      1.092    0.020
 VPU      H1A    C1        single      1.092    0.020
 VPU      HAH    CAH       single      1.092    0.020
 VPU      HAHA   CAH       single      1.092    0.020
 VPU      HNAI   NAI       single      1.010    0.020
 VPU      HAB    CAB       single      1.099    0.020
 VPU      HAC    CAC       single      1.099    0.020
 VPU      HOAJ   OAJ       single      0.967    0.020
 VPU      HAD    CAD       single      1.099    0.020
 VPU      HOAK   OAK       single      0.967    0.020
 VPU      HAE    CAE       single      1.099    0.020
 VPU      HAF    CAF       single      1.092    0.020
 VPU      HAFA   CAF       single      1.092    0.020
 VPU      HOAM   OAM       single      0.967    0.020
 VPU      HNAO   NAO       single      1.010    0.020
 VPU      HAT    CAT       single      1.083    0.020
 VPU      HAU    CAU       single      1.083    0.020
 VPU      HAV    CAV       single      1.083    0.020
 VPU      HAW    CAW       single      1.083    0.020
 VPU      HAX    CAX       single      1.083    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
 VPU      OAR    CAP    NAO     123.000    3.000
 VPU      OAR    CAP    OAQ     119.000    3.000
 VPU      NAO    CAP    OAQ     118.000    3.000
 VPU      CAP    NAO    HNAO    120.000    3.000
 VPU      CAP    NAO    CAS     120.000    3.000
 VPU      HNAO   NAO    CAS     120.000    3.000
 VPU      NAO    CAS    CAX     120.000    3.000
 VPU      NAO    CAS    CAT     120.000    3.000
 VPU      CAX    CAS    CAT     120.000    3.000
 VPU      CAS    CAX    HAX     120.000    3.000
 VPU      CAS    CAX    CAW     120.000    3.000
 VPU      HAX    CAX    CAW     120.000    3.000
 VPU      CAX    CAW    HAW     120.000    3.000
 VPU      CAX    CAW    CAV     120.000    3.000
 VPU      HAW    CAW    CAV     120.000    3.000
 VPU      CAW    CAV    HAV     120.000    3.000
 VPU      CAW    CAV    CAU     120.000    3.000
 VPU      HAV    CAV    CAU     120.000    3.000
 VPU      CAV    CAU    HAU     120.000    3.000
 VPU      CAV    CAU    CAT     120.000    3.000
 VPU      HAU    CAU    CAT     120.000    3.000
 VPU      CAU    CAT    HAT     120.000    3.000
 VPU      CAU    CAT    CAS     120.000    3.000
 VPU      HAT    CAT    CAS     120.000    3.000
 VPU      CAP    OAQ    NAY     120.000    3.000
 VPU      OAQ    NAY    CAA     120.000    3.000
 VPU      NAY    CAA    OAL     120.000    3.000
 VPU      NAY    CAA    CAB     116.500    3.000
 VPU      OAL    CAA    CAB     120.000    3.000
 VPU      CAA    OAL    CAE     111.800    3.000
 VPU      OAL    CAE    HAE     109.470    3.000
 VPU      OAL    CAE    CAF     109.470    3.000
 VPU      OAL    CAE    CAD     109.470    3.000
 VPU      HAE    CAE    CAF     108.340    3.000
 VPU      HAE    CAE    CAD     108.340    3.000
 VPU      CAF    CAE    CAD     111.000    3.000
 VPU      CAE    CAF    HAF     109.470    3.000
 VPU      CAE    CAF    HAFA    109.470    3.000
 VPU      CAE    CAF    OAM     109.470    3.000
 VPU      HAF    CAF    HAFA    107.900    3.000
 VPU      HAF    CAF    OAM     109.470    3.000
 VPU      HAFA   CAF    OAM     109.470    3.000
 VPU      CAF    OAM    HOAM    109.470    3.000
 VPU      CAE    CAD    HAD     108.340    3.000
 VPU      CAE    CAD    OAK     109.470    3.000
 VPU      CAE    CAD    CAC     111.000    3.000
 VPU      HAD    CAD    OAK     109.470    3.000
 VPU      HAD    CAD    CAC     108.340    3.000
 VPU      OAK    CAD    CAC     109.470    3.000
 VPU      CAD    OAK    HOAK    109.470    3.000
 VPU      CAD    CAC    HAC     108.340    3.000
 VPU      CAD    CAC    OAJ     109.470    3.000
 VPU      CAD    CAC    CAB     111.000    3.000
 VPU      HAC    CAC    OAJ     109.470    3.000
 VPU      HAC    CAC    CAB     108.340    3.000
 VPU      OAJ    CAC    CAB     109.470    3.000
 VPU      CAC    OAJ    HOAJ    109.470    3.000
 VPU      CAA    CAB    HAB     108.810    3.000
 VPU      CAA    CAB    NAI     111.600    3.000
 VPU      CAA    CAB    CAC     109.470    3.000
 VPU      HAB    CAB    NAI     108.550    3.000
 VPU      HAB    CAB    CAC     108.340    3.000
 VPU      NAI    CAB    CAC     110.000    3.000
 VPU      CAB    NAI    HNAI    118.500    3.000
 VPU      CAB    NAI    CAG     121.500    3.000
 VPU      HNAI   NAI    CAG     120.000    3.000
 VPU      NAI    CAG    OAN     123.000    3.000
 VPU      NAI    CAG    CAH     116.500    3.000
 VPU      OAN    CAG    CAH     120.500    3.000
 VPU      CAG    CAH    HAH     109.470    3.000
 VPU      CAG    CAH    HAHA    109.470    3.000
 VPU      CAG    CAH    C1      109.470    3.000
 VPU      HAH    CAH    HAHA    107.900    3.000
 VPU      HAH    CAH    C1      109.470    3.000
 VPU      HAHA   CAH    C1      109.470    3.000
 VPU      CAH    C1     H1      109.470    3.000
 VPU      CAH    C1     H1A     109.470    3.000
 VPU      CAH    C1     C2      111.000    3.000
 VPU      H1     C1     H1A     107.900    3.000
 VPU      H1     C1     C2      109.470    3.000
 VPU      H1A    C1     C2      109.470    3.000
 VPU      C1     C2     H2      109.470    3.000
 VPU      C1     C2     H2A     109.470    3.000
 VPU      C1     C2     C3      111.000    3.000
 VPU      H2     C2     H2A     107.900    3.000
 VPU      H2     C2     C3      109.470    3.000
 VPU      H2A    C2     C3      109.470    3.000
 VPU      C2     C3     H3B     109.470    3.000
 VPU      C2     C3     H3A     109.470    3.000
 VPU      C2     C3     H3      109.470    3.000
 VPU      H3B    C3     H3A     109.470    3.000
 VPU      H3B    C3     H3      109.470    3.000
 VPU      H3A    C3     H3      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
 VPU      CONST_1  OAR    CAP    NAO    CAS        0.000    0.000   0
 VPU      var_1    CAP    NAO    CAS    CAX     -145.199   20.000   1
 VPU      CONST_2  NAO    CAS    CAT    CAU      180.000    0.000   0
 VPU      CONST_3  NAO    CAS    CAX    CAW      180.000    0.000   0
 VPU      CONST_4  CAS    CAX    CAW    CAV        0.000    0.000   0
 VPU      CONST_5  CAX    CAW    CAV    CAU        0.000    0.000   0
 VPU      CONST_6  CAW    CAV    CAU    CAT        0.000    0.000   0
 VPU      CONST_7  CAV    CAU    CAT    CAS        0.000    0.000   0
 VPU      var_2    OAR    CAP    OAQ    NAY       -0.027   20.000   1
 VPU      var_3    CAP    OAQ    NAY    CAA     -179.995   20.000   1
 VPU      CONST_8  OAQ    NAY    CAA    CAB      180.000    0.000   0
 VPU      var_4    NAY    CAA    OAL    CAE      120.000   20.000   1
 VPU      var_5    CAA    OAL    CAE    CAD       60.000   20.000   1
 VPU      var_6    OAL    CAE    CAF    OAM       65.206   20.000   3
 VPU      var_7    CAE    CAF    OAM    HOAM     180.000   20.000   1
 VPU      var_8    OAL    CAE    CAD    CAC      -60.000   20.000   3
 VPU      var_9    CAE    CAD    OAK    HOAK     -60.056   20.000   1
 VPU      var_10   CAE    CAD    CAC    OAJ      180.000   20.000   3
 VPU      var_11   CAD    CAC    OAJ    HOAJ      60.668   20.000   1
 VPU      var_12   NAY    CAA    CAB    NAI        0.000   20.000   3
 VPU      var_13   CAA    CAB    CAC    CAD      -60.000   20.000   3
 VPU      var_14   CAA    CAB    NAI    CAG       86.251   20.000   3
 VPU      CONST_9  CAB    NAI    CAG    CAH      180.000    0.000   0
 VPU      var_15   NAI    CAG    CAH    C1       179.948   20.000   3
 VPU      var_16   CAG    CAH    C1     C2       179.970   20.000   3
 VPU      var_17   CAH    C1     C2     C3      -179.967   20.000   3
 VPU      var_18   C1     C2     C3     H3       -59.975   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
 VPU      chir_01  CAB    NAI    CAC    CAA       positiv
 VPU      chir_02  CAC    CAB    OAJ    CAD       negativ
 VPU      chir_03  CAD    CAC    OAK    CAE       positiv
 VPU      chir_04  CAE    CAD    CAF    OAL       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
 VPU      plan-1    CAG       0.020
 VPU      plan-1    CAH       0.020
 VPU      plan-1    OAN       0.020
 VPU      plan-1    NAI       0.020
 VPU      plan-1    HNAI      0.020
 VPU      plan-2    NAI       0.020
 VPU      plan-2    CAG       0.020
 VPU      plan-2    CAB       0.020
 VPU      plan-2    HNAI      0.020
 VPU      plan-3    CAA       0.020
 VPU      plan-3    CAB       0.020
 VPU      plan-3    OAL       0.020
 VPU      plan-3    NAY       0.020
 VPU      plan-3    OAQ       0.020
 VPU      plan-4    CAP       0.020
 VPU      plan-4    OAQ       0.020
 VPU      plan-4    OAR       0.020
 VPU      plan-4    NAO       0.020
 VPU      plan-4    HNAO      0.020
 VPU      plan-5    NAO       0.020
 VPU      plan-5    CAP       0.020
 VPU      plan-5    CAS       0.020
 VPU      plan-5    HNAO      0.020
 VPU      plan-6    CAS       0.020
 VPU      plan-6    NAO       0.020
 VPU      plan-6    CAT       0.020
 VPU      plan-6    CAX       0.020
 VPU      plan-6    CAU       0.020
 VPU      plan-6    CAV       0.020
 VPU      plan-6    CAW       0.020
 VPU      plan-6    HAT       0.020
 VPU      plan-6    HAU       0.020
 VPU      plan-6    HAV       0.020
 VPU      plan-6    HAW       0.020
 VPU      plan-6    HAX       0.020
 VPU      plan-6    HNAO      0.020
# ------------------------------------------------------
