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
DWZ      DWZ '"(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylc' non-polymer        52  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DWZ
#
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
 DWZ           OAC    O    O         0.000      0.000    0.000    0.000
 DWZ           CAA    C    C1        0.000     -0.980   -0.602    0.371
 DWZ           HAA    H    H         0.000     -1.350   -1.434   -0.204
 DWZ           CAB    C    CH1       0.000     -1.682   -0.190    1.638
 DWZ           HAB    H    H         0.000     -1.245    0.747    2.011
 DWZ           CAE    C    CH1       0.000     -1.518   -1.285    2.693
 DWZ           HAE    H    H         0.000     -0.449   -1.436    2.900
 DWZ           OAG    O    OH1       0.000     -2.086   -2.503    2.208
 DWZ           HOAG   H    H         0.000     -1.983   -3.195    2.875
 DWZ           CAF    C    CH3       0.000     -2.232   -0.866    3.979
 DWZ           HAFB   H    H         0.000     -3.262   -0.720    3.781
 DWZ           HAFA   H    H         0.000     -2.118   -1.624    4.711
 DWZ           HAF    H    H         0.000     -1.811    0.037    4.340
 DWZ           CAD    C    CH1       0.000     -3.171    0.021    1.350
 DWZ           HAD    H    H         0.000     -3.716    0.218    2.283
 DWZ           CAH    C    CH1       0.000     -3.366    1.190    0.356
 DWZ           HAH    H    H         0.000     -3.638    2.116    0.881
 DWZ           CAS    C    CH3       0.000     -2.122    1.393   -0.509
 DWZ           HASB   H    H         0.000     -1.297    1.637    0.109
 DWZ           HASA   H    H         0.000     -1.911    0.502   -1.042
 DWZ           HAS    H    H         0.000     -2.292    2.182   -1.195
 DWZ           NAJ    N    N         0.000     -3.732   -1.157    0.668
 DWZ           CAL    C    C         0.000     -4.474   -0.843   -0.317
 DWZ           CAM    C    C         0.000     -5.172   -1.821   -1.186
 DWZ           OAU    O    OC       -0.500     -5.051   -3.047   -0.971
 DWZ           OAT    O    OC       -0.500     -5.882   -1.420   -2.134
 DWZ           CAI    C    CH1       0.000     -4.552    0.658   -0.488
 DWZ           HAI    H    H         0.000     -4.427    0.933   -1.544
 DWZ           SAK    S    S2        0.000     -6.125    1.292    0.155
 DWZ           CG     C    CH1       0.000     -7.341    0.629   -1.017
 DWZ           HG     H    H         0.000     -7.210   -0.454   -1.148
 DWZ           CB     C    CH2       0.000     -8.787    0.962   -0.566
 DWZ           HBA    H    H         0.000     -8.863    1.944   -0.094
 DWZ           HB     H    H         0.000     -9.201    0.205    0.103
 DWZ           CD     C    CH2       0.000     -7.260    1.365   -2.377
 DWZ           HD     H    H         0.000     -6.509    0.920   -3.034
 DWZ           HDA    H    H         0.000     -7.045    2.428   -2.249
 DWZ           N      N    NH1       0.000     -8.602    1.200   -2.976
 DWZ           HN     H    H         0.000     -8.816    1.242   -3.962
 DWZ           CA     C    CH1       0.000     -9.573    0.965   -1.893
 DWZ           HA     H    H         0.000    -10.067   -0.006   -2.038
 DWZ           C      C    C         0.000    -10.601    2.067   -1.878
 DWZ           O      O    O         0.000    -10.370    3.119   -2.436
 DWZ           NBC    N    N         0.000    -11.776    1.885   -1.244
 DWZ           CBD    C    CH3       0.000    -12.055    0.614   -0.570
 DWZ           HBDB   H    H         0.000    -11.147    0.187   -0.226
 DWZ           HBDA   H    H         0.000    -12.698    0.782    0.255
 DWZ           HBD    H    H         0.000    -12.521   -0.054   -1.249
 DWZ           CBE    C    CH3       0.000    -12.775    2.956   -1.229
 DWZ           HBEB   H    H         0.000    -12.685    3.538   -2.111
 DWZ           HBEA   H    H         0.000    -13.746    2.536   -1.183
 DWZ           HBE    H    H         0.000    -12.619    3.575   -0.383
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
 DWZ      OAC    n/a    CAA    START
 DWZ      CAA    OAC    CAB    .
 DWZ      HAA    CAA    .      .
 DWZ      CAB    CAA    CAD    .
 DWZ      HAB    CAB    .      .
 DWZ      CAE    CAB    CAF    .
 DWZ      HAE    CAE    .      .
 DWZ      OAG    CAE    HOAG   .
 DWZ      HOAG   OAG    .      .
 DWZ      CAF    CAE    HAF    .
 DWZ      HAFB   CAF    .      .
 DWZ      HAFA   CAF    .      .
 DWZ      HAF    CAF    .      .
 DWZ      CAD    CAB    NAJ    .
 DWZ      HAD    CAD    .      .
 DWZ      CAH    CAD    CAS    .
 DWZ      HAH    CAH    .      .
 DWZ      CAS    CAH    HAS    .
 DWZ      HASB   CAS    .      .
 DWZ      HASA   CAS    .      .
 DWZ      HAS    CAS    .      .
 DWZ      NAJ    CAD    CAL    .
 DWZ      CAL    NAJ    CAI    .
 DWZ      CAM    CAL    OAT    .
 DWZ      OAU    CAM    .      .
 DWZ      OAT    CAM    .      .
 DWZ      CAI    CAL    SAK    .
 DWZ      HAI    CAI    .      .
 DWZ      SAK    CAI    CG     .
 DWZ      CG     SAK    CD     .
 DWZ      HG     CG     .      .
 DWZ      CB     CG     HB     .
 DWZ      HBA    CB     .      .
 DWZ      HB     CB     .      .
 DWZ      CD     CG     N      .
 DWZ      HD     CD     .      .
 DWZ      HDA    CD     .      .
 DWZ      N      CD     CA     .
 DWZ      HN     N      .      .
 DWZ      CA     N      C      .
 DWZ      HA     CA     .      .
 DWZ      C      CA     NBC    .
 DWZ      O      C      .      .
 DWZ      NBC    C      CBE    .
 DWZ      CBD    NBC    HBD    .
 DWZ      HBDB   CBD    .      .
 DWZ      HBDA   CBD    .      .
 DWZ      HBD    CBD    .      .
 DWZ      CBE    NBC    HBE    .
 DWZ      HBEB   CBE    .      .
 DWZ      HBEA   CBE    .      .
 DWZ      HBE    CBE    .      END
 DWZ      CA     CB     .    ADD
 DWZ      CAI    CAH    .    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
 DWZ      HBE    CBE       single      1.059    0.020
 DWZ      HBEA   CBE       single      1.059    0.020
 DWZ      HBEB   CBE       single      1.059    0.020
 DWZ      CBE    NBC       single      1.455    0.020
 DWZ      CBD    NBC       single      1.455    0.020
 DWZ      HBD    CBD       single      1.059    0.020
 DWZ      HBDA   CBD       single      1.059    0.020
 DWZ      HBDB   CBD       single      1.059    0.020
 DWZ      NBC    C         single      1.330    0.020
 DWZ      C      CA        single      1.500    0.020
 DWZ      O      C         double      1.220    0.020
 DWZ      CA     N         single      1.450    0.020
 DWZ      HA     CA        single      1.099    0.020
 DWZ      CA     CB        single      1.524    0.020
 DWZ      CB     CG        single      1.524    0.020
 DWZ      HB     CB        single      1.092    0.020
 DWZ      HBA    CB        single      1.092    0.020
 DWZ      HN     N         single      1.010    0.020
 DWZ      N      CD        single      1.450    0.020
 DWZ      HD     CD        single      1.092    0.020
 DWZ      HDA    CD        single      1.092    0.020
 DWZ      CD     CG        single      1.524    0.020
 DWZ      HG     CG        single      1.099    0.020
 DWZ      CG     SAK       single      1.765    0.020
 DWZ      SAK    CAI       single      1.765    0.020
 DWZ      HAI    CAI       single      1.099    0.020
 DWZ      CAI    CAH       single      1.524    0.020
 DWZ      CAS    CAH       single      1.524    0.020
 DWZ      HAH    CAH       single      1.099    0.020
 DWZ      HAS    CAS       single      1.059    0.020
 DWZ      HASA   CAS       single      1.059    0.020
 DWZ      HASB   CAS       single      1.059    0.020
 DWZ      CAI    CAL       single      1.500    0.020
 DWZ      CAM    CAL       single      1.460    0.020
 DWZ      OAU    CAM       deloc       1.250    0.020
 DWZ      OAT    CAM       deloc       1.250    0.020
 DWZ      CAL    NAJ       double      1.260    0.020
 DWZ      NAJ    CAD       single      1.455    0.020
 DWZ      CAH    CAD       single      1.524    0.020
 DWZ      CAD    CAB       single      1.524    0.020
 DWZ      HAD    CAD       single      1.099    0.020
 DWZ      HAB    CAB       single      1.099    0.020
 DWZ      CAE    CAB       single      1.524    0.020
 DWZ      CAF    CAE       single      1.524    0.020
 DWZ      HAE    CAE       single      1.099    0.020
 DWZ      HAF    CAF       single      1.059    0.020
 DWZ      HAFA   CAF       single      1.059    0.020
 DWZ      HAFB   CAF       single      1.059    0.020
 DWZ      OAG    CAE       single      1.432    0.020
 DWZ      HOAG   OAG       single      0.967    0.020
 DWZ      CAB    CAA       single      1.510    0.020
 DWZ      CAA    OAC       double      1.220    0.020
 DWZ      HAA    CAA       single      1.077    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
 DWZ      OAC    CAA    HAA     123.000    3.000
 DWZ      OAC    CAA    CAB     120.500    3.000
 DWZ      HAA    CAA    CAB     120.000    3.000
 DWZ      CAA    CAB    HAB     108.810    3.000
 DWZ      CAA    CAB    CAE     109.470    3.000
 DWZ      CAA    CAB    CAD     109.470    3.000
 DWZ      HAB    CAB    CAE     108.340    3.000
 DWZ      HAB    CAB    CAD     108.340    3.000
 DWZ      CAE    CAB    CAD     111.000    3.000
 DWZ      CAB    CAE    HAE     108.340    3.000
 DWZ      CAB    CAE    OAG     109.470    3.000
 DWZ      CAB    CAE    CAF     111.000    3.000
 DWZ      HAE    CAE    OAG     109.470    3.000
 DWZ      HAE    CAE    CAF     108.340    3.000
 DWZ      OAG    CAE    CAF     109.470    3.000
 DWZ      CAE    OAG    HOAG    109.470    3.000
 DWZ      CAE    CAF    HAFB    109.470    3.000
 DWZ      CAE    CAF    HAFA    109.470    3.000
 DWZ      CAE    CAF    HAF     109.470    3.000
 DWZ      HAFB   CAF    HAFA    109.470    3.000
 DWZ      HAFB   CAF    HAF     109.470    3.000
 DWZ      HAFA   CAF    HAF     109.470    3.000
 DWZ      CAB    CAD    HAD     108.340    3.000
 DWZ      CAB    CAD    CAH     111.000    3.000
 DWZ      CAB    CAD    NAJ     105.000    3.000
 DWZ      HAD    CAD    CAH     108.340    3.000
 DWZ      HAD    CAD    NAJ     109.470    3.000
 DWZ      CAH    CAD    NAJ     105.000    3.000
 DWZ      CAD    CAH    HAH     108.340    3.000
 DWZ      CAD    CAH    CAS     111.000    3.000
 DWZ      CAD    CAH    CAI     111.000    3.000
 DWZ      HAH    CAH    CAS     108.340    3.000
 DWZ      HAH    CAH    CAI     108.340    3.000
 DWZ      CAS    CAH    CAI     111.000    3.000
 DWZ      CAH    CAS    HASB    109.470    3.000
 DWZ      CAH    CAS    HASA    109.470    3.000
 DWZ      CAH    CAS    HAS     109.470    3.000
 DWZ      HASB   CAS    HASA    109.470    3.000
 DWZ      HASB   CAS    HAS     109.470    3.000
 DWZ      HASA   CAS    HAS     109.470    3.000
 DWZ      CAD    NAJ    CAL     121.000    3.000
 DWZ      NAJ    CAL    CAM     116.500    3.000
 DWZ      NAJ    CAL    CAI     116.500    3.000
 DWZ      CAM    CAL    CAI     120.000    3.000
 DWZ      CAL    CAM    OAU     120.000    3.000
 DWZ      CAL    CAM    OAT     120.000    3.000
 DWZ      OAU    CAM    OAT     123.000    3.000
 DWZ      CAL    CAI    HAI     108.810    3.000
 DWZ      CAL    CAI    SAK     109.500    3.000
 DWZ      CAL    CAI    CAH     109.470    3.000
 DWZ      HAI    CAI    SAK     109.500    3.000
 DWZ      HAI    CAI    CAH     108.340    3.000
 DWZ      SAK    CAI    CAH     109.500    3.000
 DWZ      CAI    SAK    CG      102.985    3.000
 DWZ      SAK    CG     HG      109.500    3.000
 DWZ      SAK    CG     CB      109.500    3.000
 DWZ      SAK    CG     CD      109.500    3.000
 DWZ      HG     CG     CB      108.340    3.000
 DWZ      HG     CG     CD      108.340    3.000
 DWZ      CB     CG     CD      109.470    3.000
 DWZ      CG     CB     HBA     109.470    3.000
 DWZ      CG     CB     HB      109.470    3.000
 DWZ      CG     CB     CA      111.000    3.000
 DWZ      HBA    CB     HB      107.900    3.000
 DWZ      HBA    CB     CA      109.470    3.000
 DWZ      HB     CB     CA      109.470    3.000
 DWZ      CG     CD     HD      109.470    3.000
 DWZ      CG     CD     HDA     109.470    3.000
 DWZ      CG     CD     N       110.000    3.000
 DWZ      HD     CD     HDA     107.900    3.000
 DWZ      HD     CD     N       109.470    3.000
 DWZ      HDA    CD     N       109.470    3.000
 DWZ      CD     N      HN      118.500    3.000
 DWZ      CD     N      CA      120.000    3.000
 DWZ      HN     N      CA      118.500    3.000
 DWZ      N      CA     HA      108.550    3.000
 DWZ      N      CA     C       111.600    3.000
 DWZ      N      CA     CB      110.000    3.000
 DWZ      HA     CA     C       108.810    3.000
 DWZ      HA     CA     CB      108.340    3.000
 DWZ      C      CA     CB      109.470    3.000
 DWZ      CA     C      O       120.500    3.000
 DWZ      CA     C      NBC     116.500    3.000
 DWZ      O      C      NBC     123.000    3.000
 DWZ      C      NBC    CBD     127.000    3.000
 DWZ      C      NBC    CBE     127.000    3.000
 DWZ      CBD    NBC    CBE     120.000    3.000
 DWZ      NBC    CBD    HBDB    109.470    3.000
 DWZ      NBC    CBD    HBDA    109.470    3.000
 DWZ      NBC    CBD    HBD     109.470    3.000
 DWZ      HBDB   CBD    HBDA    109.470    3.000
 DWZ      HBDB   CBD    HBD     109.470    3.000
 DWZ      HBDA   CBD    HBD     109.470    3.000
 DWZ      NBC    CBE    HBEB    109.470    3.000
 DWZ      NBC    CBE    HBEA    109.470    3.000
 DWZ      NBC    CBE    HBE     109.470    3.000
 DWZ      HBEB   CBE    HBEA    109.470    3.000
 DWZ      HBEB   CBE    HBE     109.470    3.000
 DWZ      HBEA   CBE    HBE     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
 DWZ      var_1    OAC    CAA    CAB    CAD      127.333   20.000   1
 DWZ      var_2    CAA    CAB    CAE    CAF     -179.991   20.000   3
 DWZ      var_3    CAB    CAE    OAG    HOAG    -179.970   20.000   1
 DWZ      var_4    CAB    CAE    CAF    HAF      -59.981   20.000   3
 DWZ      var_5    CAA    CAB    CAD    NAJ       51.802   20.000   3
 DWZ      var_6    CAB    CAD    CAH    CAS       30.000   20.000   3
 DWZ      var_7    CAD    CAH    CAS    HAS      178.596   20.000   3
 DWZ      var_8    CAB    CAD    NAJ    CAL     -150.000   20.000   3
 DWZ      CONST_1  CAD    NAJ    CAL    CAI        0.000    0.000   0
 DWZ      var_9    NAJ    CAL    CAM    OAT     -179.956   20.000   1
 DWZ      var_10   NAJ    CAL    CAI    SAK      -90.000   20.000   3
 DWZ      var_11   CAL    CAI    CAH    CAD      -30.000   20.000   3
 DWZ      var_12   CAL    CAI    SAK    CG       -68.484   20.000   1
 DWZ      var_13   CAI    SAK    CG     CD       -72.685   20.000   1
 DWZ      var_14   SAK    CG     CB     CA       150.000   20.000   3
 DWZ      var_15   SAK    CG     CD     N       -150.000   20.000   3
 DWZ      var_16   CG     CD     N      CA        30.000   20.000   3
 DWZ      var_17   CD     N      CA     C        120.000   20.000   3
 DWZ      var_18   N      CA     CB     CG       -30.000   20.000   3
 DWZ      var_19   N      CA     C      NBC      161.471   20.000   3
 DWZ      CONST_2  CA     C      NBC    CBE      180.000    0.000   0
 DWZ      var_20   C      NBC    CBD    HBD      -90.024   20.000   1
 DWZ      var_21   C      NBC    CBE    HBE      -90.063   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
 DWZ      chir_01  CA     C      CB     N         positiv
 DWZ      chir_02  CG     CB     CD     SAK       negativ
 DWZ      chir_03  CAI    SAK    CAH    CAL       negativ
 DWZ      chir_04  CAH    CAI    CAS    CAD       positiv
 DWZ      chir_05  CAD    CAH    NAJ    CAB       negativ
 DWZ      chir_06  CAB    CAD    CAE    CAA       negativ
 DWZ      chir_07  CAE    CAB    CAF    OAG       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
 DWZ      plan-1    NBC       0.020
 DWZ      plan-1    CBE       0.020
 DWZ      plan-1    CBD       0.020
 DWZ      plan-1    C         0.020
 DWZ      plan-2    C         0.020
 DWZ      plan-2    NBC       0.020
 DWZ      plan-2    O         0.020
 DWZ      plan-2    CA        0.020
 DWZ      plan-3    N         0.020
 DWZ      plan-3    CA        0.020
 DWZ      plan-3    CD        0.020
 DWZ      plan-3    HN        0.020
 DWZ      plan-4    CAL       0.020
 DWZ      plan-4    CAI       0.020
 DWZ      plan-4    CAM       0.020
 DWZ      plan-4    NAJ       0.020
 DWZ      plan-5    CAM       0.020
 DWZ      plan-5    CAL       0.020
 DWZ      plan-5    OAT       0.020
 DWZ      plan-5    OAU       0.020
 DWZ      plan-6    NAJ       0.020
 DWZ      plan-6    CAL       0.020
 DWZ      plan-6    CAD       0.020
 DWZ      plan-7    CAA       0.020
 DWZ      plan-7    CAB       0.020
 DWZ      plan-7    OAC       0.020
 DWZ      plan-7    HAA       0.020
# ------------------------------------------------------
