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
SMK      SMK '(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutan' non-polymer        76  37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMK
#
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
 SMK           OAE    O    O         0.000      0.000    0.000    0.000
 SMK           CBA    C    C         0.000      0.442    0.978   -0.564
 SMK           NAX    N    NH1       0.000      1.755    1.052   -0.856
 SMK           HNAX   H    H         0.000      2.123    1.867   -1.326
 SMK           CBH    C    CH1       0.000      2.650   -0.051   -0.493
 SMK           HBH    H    H         0.000      2.320   -0.492    0.458
 SMK           CBD    C    CR6       0.000      4.055    0.471   -0.344
 SMK           CAP    C    CR16      0.000      4.542    1.412   -1.233
 SMK           HAP    H    H         0.000      3.914    1.771   -2.038
 SMK           CAL    C    CR16      0.000      5.830    1.893   -1.093
 SMK           HAL    H    H         0.000      6.209    2.634   -1.786
 SMK           CAH    C    CR16      0.000      6.635    1.427   -0.070
 SMK           HAH    H    H         0.000      7.645    1.803    0.038
 SMK           CAK    C    CR16      0.000      6.150    0.483    0.815
 SMK           HAK    H    H         0.000      6.780    0.118    1.616
 SMK           CAO    C    CR16      0.000      4.860    0.005    0.678
 SMK           HAO    H    H         0.000      4.480   -0.735    1.372
 SMK           CBC    C    CR6       0.000      2.615   -1.101   -1.574
 SMK           CAN    C    CR16      0.000      2.575   -0.724   -2.903
 SMK           HAN    H    H         0.000      2.565    0.326   -3.168
 SMK           CAJ    C    CR16      0.000      2.547   -1.688   -3.893
 SMK           HAJ    H    H         0.000      2.521   -1.393   -4.935
 SMK           CAG    C    CR16      0.000      2.553   -3.028   -3.555
 SMK           HAG    H    H         0.000      2.530   -3.783   -4.331
 SMK           CAI    C    CR16      0.000      2.588   -3.405   -2.226
 SMK           HAI    H    H         0.000      2.591   -4.455   -1.960
 SMK           CAM    C    CR16      0.000      2.620   -2.441   -1.235
 SMK           HAM    H    H         0.000      2.649   -2.736   -0.193
 SMK           CBJ    C    CH1       0.000     -0.478    2.112   -0.937
 SMK           HBJ    H    H         0.000     -0.439    2.292   -2.020
 SMK           NBK    N    N         0.000     -1.856    1.809   -0.520
 SMK           CBB    C    C         0.000     -2.655    0.942   -1.186
 SMK           OAF    O    O         0.000     -2.445    0.703   -2.347
 SMK           CAW    C    CH2       0.000     -0.098    3.389   -0.172
 SMK           HAW    H    H         0.000     -0.438    4.302   -0.665
 SMK           HAWA   H    H         0.000      0.971    3.464    0.034
 SMK           CAV    C    CH2       0.000     -0.867    3.201    1.152
 SMK           HAV    H    H         0.000     -1.062    4.140    1.674
 SMK           HAVA   H    H         0.000     -0.383    2.500    1.836
 SMK           CBG    C    CH1       0.000     -2.199    2.601    0.656
 SMK           HBG    H    H         0.000     -2.888    3.409    0.372
 SMK           CAU    C    CH2       0.000     -2.809    1.774    1.780
 SMK           HAU    H    H         0.000     -2.616    2.282    2.728
 SMK           HAUA   H    H         0.000     -2.329    0.793    1.790
 SMK           CAT    C    CH2       0.000     -4.306    1.606    1.590
 SMK           HAT    H    H         0.000     -4.787    2.519    1.947
 SMK           HATA   H    H         0.000     -4.623    0.763    2.208
 SMK           CBF    C    CH1       0.000     -4.705    1.353    0.139
 SMK           HBF    H    H         0.000     -4.595    2.284   -0.435
 SMK           CAS    C    CH2       0.000     -6.164    0.890    0.075
 SMK           HAS    H    H         0.000     -6.293    0.009    0.707
 SMK           HASA   H    H         0.000     -6.421    0.637   -0.956
 SMK           CAQ    C    CH2       0.000     -7.078    2.013    0.569
 SMK           HAQ    H    H         0.000     -6.947    2.893   -0.063
 SMK           HAQA   H    H         0.000     -6.820    2.265    1.600
 SMK           NAB    N    NH2       0.000     -8.477    1.567    0.508
 SMK           HNAA   H    H         0.000     -9.161    2.100   -0.015
 SMK           HNAB   H    H         0.000     -8.766    0.724    0.990
 SMK           CBI    C    CH1       0.000     -3.806    0.271   -0.475
 SMK           HBI    H    H         0.000     -4.398   -0.265   -1.230
 SMK           NAY    N    NH1       0.000     -3.354   -0.701    0.499
 SMK           HNAY   H    H         0.000     -2.458   -0.584    0.950
 SMK           C      C    C         0.000     -4.129   -1.761    0.803
 SMK           O      O    O         0.000     -5.205   -1.901    0.261
 SMK           CA     C    CH1       0.000     -3.658   -2.772    1.816
 SMK           HA     H    H         0.000     -3.164   -2.252    2.649
 SMK           N      N    NH2       0.000     -4.810   -3.528    2.325
 SMK           HNA    H    H         0.000     -4.883   -4.525    2.157
 SMK           HN     H    H         0.000     -5.541   -3.058    2.847
 SMK           CB     C    CH2       0.000     -2.668   -3.733    1.155
 SMK           HB     H    H         0.000     -1.857   -3.162    0.699
 SMK           HBA    H    H         0.000     -3.182   -4.312    0.385
 SMK           CAA    C    CH3       0.000     -2.096   -4.681    2.211
 SMK           HAAB   H    H         0.000     -2.882   -5.236    2.656
 SMK           HAAA   H    H         0.000     -1.409   -5.349    1.756
 SMK           HAA    H    H         0.000     -1.596   -4.121    2.960
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
 SMK      OAE    n/a    CBA    START
 SMK      CBA    OAE    CBJ    .
 SMK      NAX    CBA    CBH    .
 SMK      HNAX   NAX    .      .
 SMK      CBH    NAX    CBC    .
 SMK      HBH    CBH    .      .
 SMK      CBD    CBH    CAP    .
 SMK      CAP    CBD    CAL    .
 SMK      HAP    CAP    .      .
 SMK      CAL    CAP    CAH    .
 SMK      HAL    CAL    .      .
 SMK      CAH    CAL    CAK    .
 SMK      HAH    CAH    .      .
 SMK      CAK    CAH    CAO    .
 SMK      HAK    CAK    .      .
 SMK      CAO    CAK    HAO    .
 SMK      HAO    CAO    .      .
 SMK      CBC    CBH    CAN    .
 SMK      CAN    CBC    CAJ    .
 SMK      HAN    CAN    .      .
 SMK      CAJ    CAN    CAG    .
 SMK      HAJ    CAJ    .      .
 SMK      CAG    CAJ    CAI    .
 SMK      HAG    CAG    .      .
 SMK      CAI    CAG    CAM    .
 SMK      HAI    CAI    .      .
 SMK      CAM    CAI    HAM    .
 SMK      HAM    CAM    .      .
 SMK      CBJ    CBA    CAW    .
 SMK      HBJ    CBJ    .      .
 SMK      NBK    CBJ    CBB    .
 SMK      CBB    NBK    OAF    .
 SMK      OAF    CBB    .      .
 SMK      CAW    CBJ    CAV    .
 SMK      HAW    CAW    .      .
 SMK      HAWA   CAW    .      .
 SMK      CAV    CAW    CBG    .
 SMK      HAV    CAV    .      .
 SMK      HAVA   CAV    .      .
 SMK      CBG    CAV    CAU    .
 SMK      HBG    CBG    .      .
 SMK      CAU    CBG    CAT    .
 SMK      HAU    CAU    .      .
 SMK      HAUA   CAU    .      .
 SMK      CAT    CAU    CBF    .
 SMK      HAT    CAT    .      .
 SMK      HATA   CAT    .      .
 SMK      CBF    CAT    CBI    .
 SMK      HBF    CBF    .      .
 SMK      CAS    CBF    CAQ    .
 SMK      HAS    CAS    .      .
 SMK      HASA   CAS    .      .
 SMK      CAQ    CAS    NAB    .
 SMK      HAQ    CAQ    .      .
 SMK      HAQA   CAQ    .      .
 SMK      NAB    CAQ    HNAB   .
 SMK      HNAA   NAB    .      .
 SMK      HNAB   NAB    .      .
 SMK      CBI    CBF    NAY    .
 SMK      HBI    CBI    .      .
 SMK      NAY    CBI    C      .
 SMK      HNAY   NAY    .      .
 SMK      C      NAY    CA     .
 SMK      O      C      .      .
 SMK      CA     C      CB     .
 SMK      HA     CA     .      .
 SMK      N      CA     HN     .
 SMK      HNA    N      .      .
 SMK      HN     N      .      .
 SMK      CB     CA     CAA    .
 SMK      HB     CB     .      .
 SMK      HBA    CB     .      .
 SMK      CAA    CB     HAA    .
 SMK      HAAB   CAA    .      .
 SMK      HAAA   CAA    .      .
 SMK      HAA    CAA    .      END
 SMK      CBI    CBB    .    ADD
 SMK      NBK    CBG    .    ADD
 SMK      CBC    CAM    .    ADD
 SMK      CBD    CAO    .    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
 SMK      CAA    CB        single      1.513    0.020
 SMK      CB     CA        single      1.524    0.020
 SMK      N      CA        single      1.450    0.020
 SMK      CA     C         single      1.500    0.020
 SMK      O      C         double      1.220    0.020
 SMK      C      NAY       single      1.330    0.020
 SMK      NAY    CBI       single      1.450    0.020
 SMK      CBI    CBB       single      1.500    0.020
 SMK      CBI    CBF       single      1.524    0.020
 SMK      OAF    CBB       double      1.220    0.020
 SMK      CBB    NBK       single      1.330    0.020
 SMK      NBK    CBG       single      1.455    0.020
 SMK      NBK    CBJ       single      1.455    0.020
 SMK      CAS    CBF       single      1.524    0.020
 SMK      CBF    CAT       single      1.524    0.020
 SMK      CAQ    CAS       single      1.524    0.020
 SMK      NAB    CAQ       single      1.450    0.020
 SMK      CAT    CAU       single      1.524    0.020
 SMK      CAU    CBG       single      1.524    0.020
 SMK      CBG    CAV       single      1.524    0.020
 SMK      CAV    CAW       single      1.524    0.020
 SMK      CAW    CBJ       single      1.524    0.020
 SMK      CBJ    CBA       single      1.500    0.020
 SMK      CBA    OAE       double      1.220    0.020
 SMK      NAX    CBA       single      1.330    0.020
 SMK      CBH    NAX       single      1.450    0.020
 SMK      CBC    CBH       single      1.480    0.020
 SMK      CBD    CBH       single      1.480    0.020
 SMK      CBC    CAM       double      1.390    0.020
 SMK      CAN    CBC       single      1.390    0.020
 SMK      CAM    CAI       single      1.390    0.020
 SMK      CAI    CAG       double      1.390    0.020
 SMK      CAG    CAJ       single      1.390    0.020
 SMK      CAJ    CAN       double      1.390    0.020
 SMK      CBD    CAO       double      1.390    0.020
 SMK      CAP    CBD       single      1.390    0.020
 SMK      CAO    CAK       single      1.390    0.020
 SMK      CAK    CAH       double      1.390    0.020
 SMK      CAH    CAL       single      1.390    0.020
 SMK      CAL    CAP       double      1.390    0.020
 SMK      HAA    CAA       single      1.059    0.020
 SMK      HAAA   CAA       single      1.059    0.020
 SMK      HAAB   CAA       single      1.059    0.020
 SMK      HB     CB        single      1.092    0.020
 SMK      HBA    CB        single      1.092    0.020
 SMK      HA     CA        single      1.099    0.020
 SMK      HN     N         single      1.010    0.020
 SMK      HNA    N         single      1.010    0.020
 SMK      HNAY   NAY       single      1.010    0.020
 SMK      HBI    CBI       single      1.099    0.020
 SMK      HBF    CBF       single      1.099    0.020
 SMK      HAS    CAS       single      1.092    0.020
 SMK      HASA   CAS       single      1.092    0.020
 SMK      HAQ    CAQ       single      1.092    0.020
 SMK      HAQA   CAQ       single      1.092    0.020
 SMK      HNAB   NAB       single      1.010    0.020
 SMK      HNAA   NAB       single      1.010    0.020
 SMK      HAT    CAT       single      1.092    0.020
 SMK      HATA   CAT       single      1.092    0.020
 SMK      HAU    CAU       single      1.092    0.020
 SMK      HAUA   CAU       single      1.092    0.020
 SMK      HBG    CBG       single      1.099    0.020
 SMK      HAV    CAV       single      1.092    0.020
 SMK      HAVA   CAV       single      1.092    0.020
 SMK      HAW    CAW       single      1.092    0.020
 SMK      HAWA   CAW       single      1.092    0.020
 SMK      HBJ    CBJ       single      1.099    0.020
 SMK      HNAX   NAX       single      1.010    0.020
 SMK      HBH    CBH       single      1.099    0.020
 SMK      HAM    CAM       single      1.083    0.020
 SMK      HAI    CAI       single      1.083    0.020
 SMK      HAG    CAG       single      1.083    0.020
 SMK      HAJ    CAJ       single      1.083    0.020
 SMK      HAN    CAN       single      1.083    0.020
 SMK      HAO    CAO       single      1.083    0.020
 SMK      HAK    CAK       single      1.083    0.020
 SMK      HAH    CAH       single      1.083    0.020
 SMK      HAL    CAL       single      1.083    0.020
 SMK      HAP    CAP       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
 SMK      OAE    CBA    NAX     123.000    3.000
 SMK      OAE    CBA    CBJ     120.500    3.000
 SMK      NAX    CBA    CBJ     116.500    3.000
 SMK      CBA    NAX    HNAX    120.000    3.000
 SMK      CBA    NAX    CBH     121.500    3.000
 SMK      HNAX   NAX    CBH     118.500    3.000
 SMK      NAX    CBH    HBH     108.550    3.000
 SMK      NAX    CBH    CBD     109.470    3.000
 SMK      NAX    CBH    CBC     109.470    3.000
 SMK      HBH    CBH    CBD     109.470    3.000
 SMK      HBH    CBH    CBC     109.470    3.000
 SMK      CBD    CBH    CBC     109.500    3.000
 SMK      CBH    CBD    CAP     120.000    3.000
 SMK      CBH    CBD    CAO     120.000    3.000
 SMK      CAP    CBD    CAO     120.000    3.000
 SMK      CBD    CAP    HAP     120.000    3.000
 SMK      CBD    CAP    CAL     120.000    3.000
 SMK      HAP    CAP    CAL     120.000    3.000
 SMK      CAP    CAL    HAL     120.000    3.000
 SMK      CAP    CAL    CAH     120.000    3.000
 SMK      HAL    CAL    CAH     120.000    3.000
 SMK      CAL    CAH    HAH     120.000    3.000
 SMK      CAL    CAH    CAK     120.000    3.000
 SMK      HAH    CAH    CAK     120.000    3.000
 SMK      CAH    CAK    HAK     120.000    3.000
 SMK      CAH    CAK    CAO     120.000    3.000
 SMK      HAK    CAK    CAO     120.000    3.000
 SMK      CAK    CAO    HAO     120.000    3.000
 SMK      CAK    CAO    CBD     120.000    3.000
 SMK      HAO    CAO    CBD     120.000    3.000
 SMK      CBH    CBC    CAN     120.000    3.000
 SMK      CBH    CBC    CAM     120.000    3.000
 SMK      CAN    CBC    CAM     120.000    3.000
 SMK      CBC    CAN    HAN     120.000    3.000
 SMK      CBC    CAN    CAJ     120.000    3.000
 SMK      HAN    CAN    CAJ     120.000    3.000
 SMK      CAN    CAJ    HAJ     120.000    3.000
 SMK      CAN    CAJ    CAG     120.000    3.000
 SMK      HAJ    CAJ    CAG     120.000    3.000
 SMK      CAJ    CAG    HAG     120.000    3.000
 SMK      CAJ    CAG    CAI     120.000    3.000
 SMK      HAG    CAG    CAI     120.000    3.000
 SMK      CAG    CAI    HAI     120.000    3.000
 SMK      CAG    CAI    CAM     120.000    3.000
 SMK      HAI    CAI    CAM     120.000    3.000
 SMK      CAI    CAM    HAM     120.000    3.000
 SMK      CAI    CAM    CBC     120.000    3.000
 SMK      HAM    CAM    CBC     120.000    3.000
 SMK      CBA    CBJ    HBJ     108.810    3.000
 SMK      CBA    CBJ    NBK     111.600    3.000
 SMK      CBA    CBJ    CAW     109.470    3.000
 SMK      HBJ    CBJ    NBK     109.470    3.000
 SMK      HBJ    CBJ    CAW     108.340    3.000
 SMK      NBK    CBJ    CAW     105.000    3.000
 SMK      CBJ    NBK    CBB     121.000    3.000
 SMK      CBJ    NBK    CBG     120.000    3.000
 SMK      CBB    NBK    CBG     121.000    3.000
 SMK      NBK    CBB    OAF     123.000    3.000
 SMK      NBK    CBB    CBI     116.500    3.000
 SMK      OAF    CBB    CBI     120.500    3.000
 SMK      CBJ    CAW    HAW     109.470    3.000
 SMK      CBJ    CAW    HAWA    109.470    3.000
 SMK      CBJ    CAW    CAV     111.000    3.000
 SMK      HAW    CAW    HAWA    107.900    3.000
 SMK      HAW    CAW    CAV     109.470    3.000
 SMK      HAWA   CAW    CAV     109.470    3.000
 SMK      CAW    CAV    HAV     109.470    3.000
 SMK      CAW    CAV    HAVA    109.470    3.000
 SMK      CAW    CAV    CBG     111.000    3.000
 SMK      HAV    CAV    HAVA    107.900    3.000
 SMK      HAV    CAV    CBG     109.470    3.000
 SMK      HAVA   CAV    CBG     109.470    3.000
 SMK      CAV    CBG    HBG     108.340    3.000
 SMK      CAV    CBG    CAU     109.470    3.000
 SMK      CAV    CBG    NBK     105.000    3.000
 SMK      HBG    CBG    CAU     108.340    3.000
 SMK      HBG    CBG    NBK     109.470    3.000
 SMK      CAU    CBG    NBK     105.000    3.000
 SMK      CBG    CAU    HAU     109.470    3.000
 SMK      CBG    CAU    HAUA    109.470    3.000
 SMK      CBG    CAU    CAT     111.000    3.000
 SMK      HAU    CAU    HAUA    107.900    3.000
 SMK      HAU    CAU    CAT     109.470    3.000
 SMK      HAUA   CAU    CAT     109.470    3.000
 SMK      CAU    CAT    HAT     109.470    3.000
 SMK      CAU    CAT    HATA    109.470    3.000
 SMK      CAU    CAT    CBF     111.000    3.000
 SMK      HAT    CAT    HATA    107.900    3.000
 SMK      HAT    CAT    CBF     109.470    3.000
 SMK      HATA   CAT    CBF     109.470    3.000
 SMK      CAT    CBF    HBF     108.340    3.000
 SMK      CAT    CBF    CAS     109.470    3.000
 SMK      CAT    CBF    CBI     111.000    3.000
 SMK      HBF    CBF    CAS     108.340    3.000
 SMK      HBF    CBF    CBI     108.340    3.000
 SMK      CAS    CBF    CBI     111.000    3.000
 SMK      CBF    CAS    HAS     109.470    3.000
 SMK      CBF    CAS    HASA    109.470    3.000
 SMK      CBF    CAS    CAQ     111.000    3.000
 SMK      HAS    CAS    HASA    107.900    3.000
 SMK      HAS    CAS    CAQ     109.470    3.000
 SMK      HASA   CAS    CAQ     109.470    3.000
 SMK      CAS    CAQ    HAQ     109.470    3.000
 SMK      CAS    CAQ    HAQA    109.470    3.000
 SMK      CAS    CAQ    NAB     109.470    3.000
 SMK      HAQ    CAQ    HAQA    107.900    3.000
 SMK      HAQ    CAQ    NAB     109.470    3.000
 SMK      HAQA   CAQ    NAB     109.470    3.000
 SMK      CAQ    NAB    HNAA    120.000    3.000
 SMK      CAQ    NAB    HNAB    120.000    3.000
 SMK      HNAA   NAB    HNAB    120.000    3.000
 SMK      CBF    CBI    HBI     108.340    3.000
 SMK      CBF    CBI    NAY     110.000    3.000
 SMK      CBF    CBI    CBB     109.470    3.000
 SMK      HBI    CBI    NAY     108.550    3.000
 SMK      HBI    CBI    CBB     108.810    3.000
 SMK      NAY    CBI    CBB     111.600    3.000
 SMK      CBI    NAY    HNAY    118.500    3.000
 SMK      CBI    NAY    C       121.500    3.000
 SMK      HNAY   NAY    C       120.000    3.000
 SMK      NAY    C      O       123.000    3.000
 SMK      NAY    C      CA      116.500    3.000
 SMK      O      C      CA      120.500    3.000
 SMK      C      CA     HA      108.810    3.000
 SMK      C      CA     N       109.470    3.000
 SMK      C      CA     CB      109.470    3.000
 SMK      HA     CA     N       109.470    3.000
 SMK      HA     CA     CB      108.340    3.000
 SMK      N      CA     CB      109.470    3.000
 SMK      CA     N      HNA     120.000    3.000
 SMK      CA     N      HN      120.000    3.000
 SMK      HNA    N      HN      120.000    3.000
 SMK      CA     CB     HB      109.470    3.000
 SMK      CA     CB     HBA     109.470    3.000
 SMK      CA     CB     CAA     111.000    3.000
 SMK      HB     CB     HBA     107.900    3.000
 SMK      HB     CB     CAA     109.470    3.000
 SMK      HBA    CB     CAA     109.470    3.000
 SMK      CB     CAA    HAAB    109.470    3.000
 SMK      CB     CAA    HAAA    109.470    3.000
 SMK      CB     CAA    HAA     109.470    3.000
 SMK      HAAB   CAA    HAAA    109.470    3.000
 SMK      HAAB   CAA    HAA     109.470    3.000
 SMK      HAAA   CAA    HAA     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
 SMK      CONST_1  OAE    CBA    NAX    CBH        0.000    0.000   0
 SMK      var_1    CBA    NAX    CBH    CBC       84.996   20.000   3
 SMK      var_2    NAX    CBH    CBD    CAP      -40.271   20.000   1
 SMK      CONST_2  CBH    CBD    CAO    CAK      180.000    0.000   0
 SMK      CONST_3  CBH    CBD    CAP    CAL      180.000    0.000   0
 SMK      CONST_4  CBD    CAP    CAL    CAH        0.000    0.000   0
 SMK      CONST_5  CAP    CAL    CAH    CAK        0.000    0.000   0
 SMK      CONST_6  CAL    CAH    CAK    CAO        0.000    0.000   0
 SMK      CONST_7  CAH    CAK    CAO    CBD        0.000    0.000   0
 SMK      var_3    NAX    CBH    CBC    CAN       39.765   20.000   1
 SMK      CONST_8  CBH    CBC    CAM    CAI      180.000    0.000   0
 SMK      CONST_9  CBH    CBC    CAN    CAJ      180.000    0.000   0
 SMK      CONST_10 CBC    CAN    CAJ    CAG        0.000    0.000   0
 SMK      CONST_11 CAN    CAJ    CAG    CAI        0.000    0.000   0
 SMK      CONST_12 CAJ    CAG    CAI    CAM        0.000    0.000   0
 SMK      CONST_13 CAG    CAI    CAM    CBC        0.000    0.000   0
 SMK      var_4    OAE    CBA    CBJ    CAW      115.806   20.000   3
 SMK      var_5    CBA    CBJ    NBK    CBB      -90.000   20.000   3
 SMK      var_6    CBJ    NBK    CBG    CAV        0.000   20.000   3
 SMK      CONST_14 CBJ    NBK    CBB    OAF        0.000    0.000   0
 SMK      var_7    CBA    CBJ    CAW    CAV      -90.000   20.000   3
 SMK      var_8    CBJ    CAW    CAV    CBG      -30.000   20.000   3
 SMK      var_9    CAW    CAV    CBG    CAU      150.000   20.000   3
 SMK      var_10   CAV    CBG    CAU    CAT      157.988   20.000   3
 SMK      var_11   CBG    CAU    CAT    CBF       40.524   20.000   3
 SMK      var_12   CAU    CAT    CBF    CBI       47.286   20.000   3
 SMK      var_13   CAT    CBF    CAS    CAQ       64.245   20.000   3
 SMK      var_14   CBF    CAS    CAQ    NAB     -179.990   20.000   3
 SMK      var_15   CAS    CAQ    NAB    HNAB      56.067   20.000   1
 SMK      var_16   CAT    CBF    CBI    NAY       30.876   20.000   3
 SMK      var_17   CBF    CBI    CBB    NBK       55.468   20.000   3
 SMK      var_18   CBF    CBI    NAY    C         85.255   20.000   3
 SMK      CONST_15 CBI    NAY    C      CA       180.000    0.000   0
 SMK      var_19   NAY    C      CA     CB       -79.998   20.000   3
 SMK      var_20   C      CA     N      HN       -63.915   20.000   1
 SMK      var_21   C      CA     CB     CAA      174.994   20.000   3
 SMK      var_22   CA     CB     CAA    HAA      -59.983   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
 SMK      chir_01  CA     CB     N      C         positiv
 SMK      chir_02  CBI    NAY    CBB    CBF       positiv
 SMK      chir_03  CBF    CBI    CAS    CAT       negativ
 SMK      chir_04  CBG    NBK    CAU    CAV       negativ
 SMK      chir_05  CBJ    NBK    CAW    CBA       negativ
 SMK      chir_06  CBH    NAX    CBC    CBD       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
 SMK      plan-1    N         0.020
 SMK      plan-1    CA        0.020
 SMK      plan-1    HN        0.020
 SMK      plan-1    HNA       0.020
 SMK      plan-2    C         0.020
 SMK      plan-2    CA        0.020
 SMK      plan-2    O         0.020
 SMK      plan-2    NAY       0.020
 SMK      plan-2    HNAY      0.020
 SMK      plan-3    NAY       0.020
 SMK      plan-3    C         0.020
 SMK      plan-3    CBI       0.020
 SMK      plan-3    HNAY      0.020
 SMK      plan-4    CBB       0.020
 SMK      plan-4    CBI       0.020
 SMK      plan-4    OAF       0.020
 SMK      plan-4    NBK       0.020
 SMK      plan-5    NBK       0.020
 SMK      plan-5    CBB       0.020
 SMK      plan-5    CBG       0.020
 SMK      plan-5    CBJ       0.020
 SMK      plan-6    NAB       0.020
 SMK      plan-6    CAQ       0.020
 SMK      plan-6    HNAB      0.020
 SMK      plan-6    HNAA      0.020
 SMK      plan-7    CBA       0.020
 SMK      plan-7    CBJ       0.020
 SMK      plan-7    OAE       0.020
 SMK      plan-7    NAX       0.020
 SMK      plan-7    HNAX      0.020
 SMK      plan-8    NAX       0.020
 SMK      plan-8    CBA       0.020
 SMK      plan-8    CBH       0.020
 SMK      plan-8    HNAX      0.020
 SMK      plan-9    CBC       0.020
 SMK      plan-9    CBH       0.020
 SMK      plan-9    CAM       0.020
 SMK      plan-9    CAN       0.020
 SMK      plan-9    CAI       0.020
 SMK      plan-9    CAG       0.020
 SMK      plan-9    CAJ       0.020
 SMK      plan-9    HAM       0.020
 SMK      plan-9    HAI       0.020
 SMK      plan-9    HAG       0.020
 SMK      plan-9    HAJ       0.020
 SMK      plan-9    HAN       0.020
 SMK      plan-10   CBD       0.020
 SMK      plan-10   CBH       0.020
 SMK      plan-10   CAO       0.020
 SMK      plan-10   CAP       0.020
 SMK      plan-10   CAK       0.020
 SMK      plan-10   CAH       0.020
 SMK      plan-10   CAL       0.020
 SMK      plan-10   HAO       0.020
 SMK      plan-10   HAK       0.020
 SMK      plan-10   HAH       0.020
 SMK      plan-10   HAL       0.020
 SMK      plan-10   HAP       0.020
# ------------------------------------------------------
