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
STT      STT '"2-(5-methyl-4-oxo-2-thioxo-2,4-dihy' non-polymer        23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STT
#
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
 STT           SAE    S    S1        0.000      0.000    0.000    0.000
 STT           CBJ    C    CR5       0.000     -1.496    0.130   -0.550
 STT           SBA    S    S3        0.000     -2.049    0.052   -2.234
 STT           HSBA   H    H         0.000     -1.405   -0.120   -3.325
 STT           CBK    C    CR5       0.000     -3.574    0.261   -1.957
 STT           CAG    C    CH3       0.000     -4.672    0.305   -2.988
 STT           HAGB   H    H         0.000     -5.369   -0.469   -2.795
 STT           HAGA   H    H         0.000     -5.163    1.242   -2.942
 STT           HAG    H    H         0.000     -4.256    0.172   -3.953
 STT           CBI    C    CR5       0.000     -3.726    0.396   -0.581
 STT           OAA    O    O         0.000     -4.821    0.574   -0.077
 STT           NBM    N    NR5       0.000     -2.626    0.324    0.160
 STT           CAV    C    CH2       0.000     -2.640    0.449    1.619
 STT           HAV    H    H         0.000     -3.465    1.097    1.920
 STT           HAVA   H    H         0.000     -1.696    0.884    1.955
 STT           CAX    C    CH2       0.000     -2.819   -0.934    2.249
 STT           HAX    H    H         0.000     -1.994   -1.581    1.945
 STT           HAXA   H    H         0.000     -3.763   -1.367    1.911
 STT           SBN    S    ST        0.000     -2.835   -0.779    4.056
 STT           OAD    O    OS        0.000     -1.552   -0.400    4.535
 STT           OAC    O    OS        0.000     -4.008   -0.102    4.488
 STT           OAB    O    OH1       0.000     -3.018   -2.204    4.558
 STT           HOAB   H    H         0.000     -3.055   -2.349    5.497
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
 STT      SAE    n/a    CBJ    START
 STT      CBJ    SAE    NBM    .
 STT      SBA    CBJ    CBK    .
 STT      HSBA   SBA    .      .
 STT      CBK    SBA    CBI    .
 STT      CAG    CBK    HAG    .
 STT      HAGB   CAG    .      .
 STT      HAGA   CAG    .      .
 STT      HAG    CAG    .      .
 STT      CBI    CBK    OAA    .
 STT      OAA    CBI    .      .
 STT      NBM    CBJ    CAV    .
 STT      CAV    NBM    CAX    .
 STT      HAV    CAV    .      .
 STT      HAVA   CAV    .      .
 STT      CAX    CAV    SBN    .
 STT      HAX    CAX    .      .
 STT      HAXA   CAX    .      .
 STT      SBN    CAX    OAB    .
 STT      OAD    SBN    .      .
 STT      OAC    SBN    .      .
 STT      OAB    SBN    HOAB   .
 STT      HOAB   OAB    .      END
 STT      NBM    CBI    .    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
 STT      OAD    SBN       double      1.436    0.020
 STT      SBN    CAX       single      1.662    0.020
 STT      OAC    SBN       double      1.436    0.020
 STT      OAB    SBN       single      1.635    0.020
 STT      HOAB   OAB       single      0.967    0.020
 STT      CAX    CAV       single      1.524    0.020
 STT      HAX    CAX       single      1.092    0.020
 STT      HAXA   CAX       single      1.092    0.020
 STT      CAV    NBM       single      1.462    0.020
 STT      HAV    CAV       single      1.092    0.020
 STT      HAVA   CAV       single      1.092    0.020
 STT      NBM    CBJ       single      1.337    0.020
 STT      NBM    CBI       single      1.337    0.020
 STT      CBI    CBK       single      1.490    0.020
 STT      OAA    CBI       double      1.285    0.020
 STT      SBA    CBJ       single      1.690    0.020
 STT      CBJ    SAE       double      1.645    0.020
 STT      CBK    SBA       double      1.690    0.020
 STT      CAG    CBK       single      1.506    0.020
 STT      HAG    CAG       single      1.059    0.020
 STT      HAGA   CAG       single      1.059    0.020
 STT      HAGB   CAG       single      1.059    0.020
 STT      HSBA   SBA       single      1.278    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
 STT      SAE    CBJ    SBA     108.000    3.000
 STT      SAE    CBJ    NBM     126.000    3.000
 STT      SBA    CBJ    NBM     108.000    3.000
 STT      CBJ    SBA    HSBA    102.992    3.000
 STT      CBJ    SBA    CBK      97.492    3.000
 STT      HSBA   SBA    CBK     102.838    3.000
 STT      SBA    CBK    CAG     108.000    3.000
 STT      SBA    CBK    CBI     108.000    3.000
 STT      CAG    CBK    CBI     126.000    3.000
 STT      CBK    CAG    HAGB    109.470    3.000
 STT      CBK    CAG    HAGA    109.470    3.000
 STT      CBK    CAG    HAG     109.470    3.000
 STT      HAGB   CAG    HAGA    109.470    3.000
 STT      HAGB   CAG    HAG     109.470    3.000
 STT      HAGA   CAG    HAG     109.470    3.000
 STT      CBK    CBI    OAA     108.000    3.000
 STT      CBK    CBI    NBM     108.000    3.000
 STT      OAA    CBI    NBM     108.000    3.000
 STT      CBJ    NBM    CAV     126.000    3.000
 STT      CBJ    NBM    CBI     108.000    3.000
 STT      CAV    NBM    CBI     126.000    3.000
 STT      NBM    CAV    HAV     109.500    3.000
 STT      NBM    CAV    HAVA    109.500    3.000
 STT      NBM    CAV    CAX     109.500    3.000
 STT      HAV    CAV    HAVA    107.900    3.000
 STT      HAV    CAV    CAX     109.470    3.000
 STT      HAVA   CAV    CAX     109.470    3.000
 STT      CAV    CAX    HAX     109.470    3.000
 STT      CAV    CAX    HAXA    109.470    3.000
 STT      CAV    CAX    SBN     109.500    3.000
 STT      HAX    CAX    HAXA    107.900    3.000
 STT      HAX    CAX    SBN     109.500    3.000
 STT      HAXA   CAX    SBN     109.500    3.000
 STT      CAX    SBN    OAD     109.500    3.000
 STT      CAX    SBN    OAC     109.500    3.000
 STT      CAX    SBN    OAB     109.500    3.000
 STT      OAD    SBN    OAC     109.500    3.000
 STT      OAD    SBN    OAB     109.500    3.000
 STT      OAC    SBN    OAB     109.500    3.000
 STT      SBN    OAB    HOAB    120.000    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
 STT      CONST_1  SAE    CBJ    SBA    CBK      180.000    0.000   0
 STT      CONST_2  CBJ    SBA    CBK    CBI        0.000    0.000   0
 STT      var_1    SBA    CBK    CAG    HAG       -0.051   20.000   1
 STT      CONST_3  SBA    CBK    CBI    OAA      180.000    0.000   0
 STT      CONST_4  SAE    CBJ    NBM    CAV        0.000    0.000   0
 STT      CONST_5  CBJ    NBM    CBI    CBK        0.000    0.000   0
 STT      var_2    CBJ    NBM    CAV    CAX      -90.221   20.000   1
 STT      var_3    NBM    CAV    CAX    SBN      179.983   20.000   3
 STT      var_4    CAV    CAX    SBN    OAB      179.952   20.000   1
 STT      var_5    CAX    SBN    OAB    HOAB    -179.975   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
 STT      chir_01  SBN    OAD    OAB    OAC       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
 STT      plan-1    NBM       0.020
 STT      plan-1    CAV       0.020
 STT      plan-1    CBI       0.020
 STT      plan-1    CBJ       0.020
 STT      plan-1    SBA       0.020
 STT      plan-1    CBK       0.020
 STT      plan-1    OAA       0.020
 STT      plan-1    SAE       0.020
 STT      plan-1    CAG       0.020
# ------------------------------------------------------
