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
MTK      MTK 'MONTELUKAST                         ' non-polymer        76  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTK
#
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
 MTK           OAD    O    OC       -0.500      0.000    0.000    0.000
 MTK           CBD    C    C         0.000     -0.544   -0.025   -1.126
 MTK           OAC    O    OC       -0.500      0.049    0.457   -2.117
 MTK           CBA    C    CH2       0.000     -1.912   -0.634   -1.290
 MTK           HBA1   H    H         0.000     -1.836   -1.542   -1.892
 MTK           HBA2   H    H         0.000     -2.570    0.079   -1.791
 MTK           CBO    C    CT        0.000     -2.485   -0.979    0.086
 MTK           CAY    C    CH2       0.000     -1.512   -1.504    1.145
 MTK           HAY1   H    H         0.000     -0.423   -1.455    1.076
 MTK           HAY2   H    H         0.000     -1.794   -2.086    2.024
 MTK           CAX    C    CH2       0.000     -2.081   -0.088    1.263
 MTK           HAX2   H    H         0.000     -1.598    0.816    0.888
 MTK           HAX1   H    H         0.000     -2.970    0.185    1.836
 MTK           CAZ    C    CH2       0.000     -3.904   -1.550    0.086
 MTK           HAZ1   H    H         0.000     -4.342   -1.434    1.080
 MTK           HAZ2   H    H         0.000     -3.869   -2.610   -0.173
 MTK           SBC    S    S2        0.000     -4.914   -0.661   -1.130
 MTK           CBM    C    CH1       0.000     -6.568   -1.358   -0.875
 MTK           HBM    H    H         0.000     -6.811   -1.341    0.197
 MTK           CAW    C    CH2       0.000     -6.598   -2.801   -1.382
 MTK           HAW1   H    H         0.000     -5.789   -3.367   -0.915
 MTK           HAW2   H    H         0.000     -6.466   -2.807   -2.466
 MTK           CAV    C    CH2       0.000     -7.942   -3.440   -1.026
 MTK           HAV1   H    H         0.000     -8.740   -2.933   -1.572
 MTK           HAV2   H    H         0.000     -8.117   -3.342    0.047
 MTK           CBH    C    CR6       0.000     -7.921   -4.898   -1.403
 MTK           CBJ    C    CR6       0.000     -7.788   -5.863   -0.422
 MTK           CBN    C    CT        0.000     -7.665   -5.457    1.023
 MTK           OAE    O    OH1       0.000     -7.418   -6.614    1.825
 MTK           HOAE   H    H         0.000     -6.596   -7.035    1.538
 MTK           CAB    C    CH3       0.000     -8.966   -4.790    1.478
 MTK           HAB3   H    H         0.000     -8.798   -4.264    2.383
 MTK           HAB2   H    H         0.000     -9.297   -4.113    0.734
 MTK           HAB1   H    H         0.000     -9.708   -5.531    1.635
 MTK           CAA    C    CH3       0.000     -6.506   -4.471    1.179
 MTK           HAA3   H    H         0.000     -6.363   -4.250    2.205
 MTK           HAA2   H    H         0.000     -5.621   -4.900    0.785
 MTK           HAA1   H    H         0.000     -6.727   -3.577    0.655
 MTK           CAP    C    CR16      0.000     -7.773   -7.202   -0.767
 MTK           HAP    H    H         0.000     -7.676   -7.958    0.002
 MTK           CAJ    C    CR16      0.000     -7.880   -7.575   -2.094
 MTK           HAJ    H    H         0.000     -7.865   -8.624   -2.365
 MTK           CAI    C    CR16      0.000     -8.008   -6.609   -3.075
 MTK           HAI    H    H         0.000     -8.092   -6.902   -4.114
 MTK           CAM    C    CR16      0.000     -8.027   -5.271   -2.730
 MTK           HAM    H    H         0.000     -8.126   -4.515   -3.499
 MTK           CBI    C    CR6       0.000     -7.581   -0.538   -1.632
 MTK           CAT    C    CR16      0.000     -8.608    0.084   -0.954
 MTK           HAT    H    H         0.000     -8.688   -0.015    0.122
 MTK           CAN    C    CR16      0.000     -7.479   -0.413   -3.006
 MTK           HAN    H    H         0.000     -6.669   -0.902   -3.533
 MTK           CAK    C    CR16      0.000     -8.407    0.334   -3.711
 MTK           HAK    H    H         0.000     -8.323    0.424   -4.786
 MTK           CAL    C    CR16      0.000     -9.439    0.962   -3.046
 MTK           HAL    H    H         0.000    -10.164    1.547   -3.599
 MTK           CBF    C    CR6       0.000     -9.546    0.844   -1.658
 MTK           CAG    C    C1        0.000    -10.646    1.513   -0.941
 MTK           HAG    H    H         0.000    -10.728    1.417    0.128
 MTK           CAH    C    C1        0.000    -11.546    2.243   -1.622
 MTK           HAH    H    H         0.000    -11.463    2.339   -2.691
 MTK           CBG    C    CR6       0.000    -12.645    2.910   -0.905
 MTK           CAQ    C    CR16      0.000    -13.579    3.671   -1.633
 MTK           HAQ    H    H         0.000    -13.485    3.762   -2.708
 MTK           NBB    N    NRD6      0.000    -12.733    2.782    0.408
 MTK           CBL    C    CR66      0.000    -13.715    3.371    1.096
 MTK           CBK    C    CR66      0.000    -14.686    4.150    0.419
 MTK           CAS    C    CR16      0.000    -14.601    4.293   -0.981
 MTK           HAS    H    H         0.000    -15.330    4.882   -1.524
 MTK           CAU    C    CR16      0.000    -13.803    3.230    2.493
 MTK           HAU    H    H         0.000    -13.070    2.637    3.027
 MTK           CBE    C    CR6       0.000    -14.813    3.842    3.171
 MTK           CLAF   CL   CL        0.000    -14.916    3.664    4.896
 MTK           CAO    C    CR16      0.000    -15.768    4.608    2.503
 MTK           HAO    H    H         0.000    -16.562    5.083    3.065
 MTK           CAR    C    CR16      0.000    -15.714    4.765    1.151
 MTK           HAR    H    H         0.000    -16.461    5.362    0.643
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
 MTK      OAD    n/a    CBD    START
 MTK      CBD    OAD    CBA    .
 MTK      OAC    CBD    .      .
 MTK      CBA    CBD    CBO    .
 MTK      HBA1   CBA    .      .
 MTK      HBA2   CBA    .      .
 MTK      CBO    CBA    CAZ    .
 MTK      CAY    CBO    CAX    .
 MTK      HAY1   CAY    .      .
 MTK      HAY2   CAY    .      .
 MTK      CAX    CAY    HAX1   .
 MTK      HAX2   CAX    .      .
 MTK      HAX1   CAX    .      .
 MTK      CAZ    CBO    SBC    .
 MTK      HAZ1   CAZ    .      .
 MTK      HAZ2   CAZ    .      .
 MTK      SBC    CAZ    CBM    .
 MTK      CBM    SBC    CBI    .
 MTK      HBM    CBM    .      .
 MTK      CAW    CBM    CAV    .
 MTK      HAW1   CAW    .      .
 MTK      HAW2   CAW    .      .
 MTK      CAV    CAW    CBH    .
 MTK      HAV1   CAV    .      .
 MTK      HAV2   CAV    .      .
 MTK      CBH    CAV    CBJ    .
 MTK      CBJ    CBH    CAP    .
 MTK      CBN    CBJ    CAA    .
 MTK      OAE    CBN    HOAE   .
 MTK      HOAE   OAE    .      .
 MTK      CAB    CBN    HAB1   .
 MTK      HAB3   CAB    .      .
 MTK      HAB2   CAB    .      .
 MTK      HAB1   CAB    .      .
 MTK      CAA    CBN    HAA1   .
 MTK      HAA3   CAA    .      .
 MTK      HAA2   CAA    .      .
 MTK      HAA1   CAA    .      .
 MTK      CAP    CBJ    CAJ    .
 MTK      HAP    CAP    .      .
 MTK      CAJ    CAP    CAI    .
 MTK      HAJ    CAJ    .      .
 MTK      CAI    CAJ    CAM    .
 MTK      HAI    CAI    .      .
 MTK      CAM    CAI    HAM    .
 MTK      HAM    CAM    .      .
 MTK      CBI    CBM    CAN    .
 MTK      CAT    CBI    HAT    .
 MTK      HAT    CAT    .      .
 MTK      CAN    CBI    CAK    .
 MTK      HAN    CAN    .      .
 MTK      CAK    CAN    CAL    .
 MTK      HAK    CAK    .      .
 MTK      CAL    CAK    CBF    .
 MTK      HAL    CAL    .      .
 MTK      CBF    CAL    CAG    .
 MTK      CAG    CBF    CAH    .
 MTK      HAG    CAG    .      .
 MTK      CAH    CAG    CBG    .
 MTK      HAH    CAH    .      .
 MTK      CBG    CAH    NBB    .
 MTK      CAQ    CBG    HAQ    .
 MTK      HAQ    CAQ    .      .
 MTK      NBB    CBG    CBL    .
 MTK      CBL    NBB    CAU    .
 MTK      CBK    CBL    CAS    .
 MTK      CAS    CBK    HAS    .
 MTK      HAS    CAS    .      .
 MTK      CAU    CBL    CBE    .
 MTK      HAU    CAU    .      .
 MTK      CBE    CAU    CAO    .
 MTK      CLAF   CBE    .      .
 MTK      CAO    CBE    CAR    .
 MTK      HAO    CAO    .      .
 MTK      CAR    CAO    HAR    .
 MTK      HAR    CAR    .      END
 MTK      CAQ    CAS    .    ADD
 MTK      CBK    CAR    .    ADD
 MTK      CBF    CAT    .    ADD
 MTK      CBO    CAX    .    ADD
 MTK      CBH    CAM    .    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
 MTK      CAQ    CAS       single      1.390    0.020
 MTK      CAQ    CBG       double      1.390    0.020
 MTK      HAQ    CAQ       single      1.083    0.020
 MTK      CAS    CBK       double      1.390    0.020
 MTK      HAS    CAS       single      1.083    0.020
 MTK      CBK    CAR       single      1.390    0.020
 MTK      CBK    CBL       single      1.490    0.020
 MTK      CAR    CAO       double      1.390    0.020
 MTK      HAR    CAR       single      1.083    0.020
 MTK      CAO    CBE       single      1.390    0.020
 MTK      HAO    CAO       single      1.083    0.020
 MTK      CLAF   CBE       single      1.795    0.020
 MTK      CBE    CAU       double      1.390    0.020
 MTK      CAU    CBL       single      1.390    0.020
 MTK      HAU    CAU       single      1.083    0.020
 MTK      CBL    NBB       double      1.350    0.020
 MTK      NBB    CBG       single      1.350    0.020
 MTK      CBG    CAH       single      1.480    0.020
 MTK      CAH    CAG       double      1.330    0.020
 MTK      HAH    CAH       single      1.077    0.020
 MTK      CAG    CBF       single      1.480    0.020
 MTK      HAG    CAG       single      1.077    0.020
 MTK      CBF    CAT       double      1.390    0.020
 MTK      CBF    CAL       single      1.390    0.020
 MTK      CAT    CBI       single      1.390    0.020
 MTK      HAT    CAT       single      1.083    0.020
 MTK      CAL    CAK       double      1.390    0.020
 MTK      HAL    CAL       single      1.083    0.020
 MTK      CAK    CAN       single      1.390    0.020
 MTK      HAK    CAK       single      1.083    0.020
 MTK      CAN    CBI       double      1.390    0.020
 MTK      HAN    CAN       single      1.083    0.020
 MTK      CBI    CBM       single      1.480    0.020
 MTK      CAW    CBM       single      1.524    0.020
 MTK      CBM    SBC       single      1.765    0.020
 MTK      HBM    CBM       single      1.099    0.020
 MTK      SBC    CAZ       single      1.762    0.020
 MTK      CAZ    CBO       single      1.524    0.020
 MTK      HAZ1   CAZ       single      1.092    0.020
 MTK      HAZ2   CAZ       single      1.092    0.020
 MTK      CAY    CBO       single      1.524    0.020
 MTK      CBO    CAX       single      1.524    0.020
 MTK      CBO    CBA       single      1.524    0.020
 MTK      CAX    CAY       single      1.524    0.020
 MTK      HAX1   CAX       single      1.092    0.020
 MTK      HAX2   CAX       single      1.092    0.020
 MTK      HAY1   CAY       single      1.092    0.020
 MTK      HAY2   CAY       single      1.092    0.020
 MTK      CBA    CBD       single      1.510    0.020
 MTK      HBA1   CBA       single      1.092    0.020
 MTK      HBA2   CBA       single      1.092    0.020
 MTK      CBD    OAD       deloc       1.250    0.020
 MTK      OAC    CBD       deloc       1.250    0.020
 MTK      CAV    CAW       single      1.524    0.020
 MTK      HAW1   CAW       single      1.092    0.020
 MTK      HAW2   CAW       single      1.092    0.020
 MTK      CBH    CAV       single      1.511    0.020
 MTK      HAV1   CAV       single      1.092    0.020
 MTK      HAV2   CAV       single      1.092    0.020
 MTK      CBJ    CBH       double      1.487    0.020
 MTK      CBH    CAM       single      1.390    0.020
 MTK      CAM    CAI       double      1.390    0.020
 MTK      HAM    CAM       single      1.083    0.020
 MTK      CAI    CAJ       single      1.390    0.020
 MTK      HAI    CAI       single      1.083    0.020
 MTK      CAJ    CAP       double      1.390    0.020
 MTK      HAJ    CAJ       single      1.083    0.020
 MTK      CAP    CBJ       single      1.390    0.020
 MTK      HAP    CAP       single      1.083    0.020
 MTK      CBN    CBJ       single      1.500    0.020
 MTK      OAE    CBN       single      1.432    0.020
 MTK      CAA    CBN       single      1.524    0.020
 MTK      CAB    CBN       single      1.524    0.020
 MTK      HAA1   CAA       single      1.059    0.020
 MTK      HAA2   CAA       single      1.059    0.020
 MTK      HAA3   CAA       single      1.059    0.020
 MTK      HAB1   CAB       single      1.059    0.020
 MTK      HAB2   CAB       single      1.059    0.020
 MTK      HAB3   CAB       single      1.059    0.020
 MTK      HOAE   OAE       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
 MTK      OAD    CBD    OAC     123.000    3.000
 MTK      OAD    CBD    CBA     118.500    3.000
 MTK      OAC    CBD    CBA     118.500    3.000
 MTK      CBD    CBA    HBA1    109.470    3.000
 MTK      CBD    CBA    HBA2    109.470    3.000
 MTK      CBD    CBA    CBO     109.470    3.000
 MTK      HBA1   CBA    HBA2    107.900    3.000
 MTK      HBA1   CBA    CBO     109.470    3.000
 MTK      HBA2   CBA    CBO     109.470    3.000
 MTK      CBA    CBO    CAY     111.000    3.000
 MTK      CBA    CBO    CAZ     111.000    3.000
 MTK      CBA    CBO    CAX     111.000    3.000
 MTK      CAY    CBO    CAZ     111.000    3.000
 MTK      CAY    CBO    CAX      60.000    3.000
 MTK      CAZ    CBO    CAX     111.000    3.000
 MTK      CBO    CAY    HAY1    109.470    3.000
 MTK      CBO    CAY    HAY2    109.470    3.000
 MTK      CBO    CAY    CAX      60.000    3.000
 MTK      HAY1   CAY    HAY2    107.900    3.000
 MTK      HAY1   CAY    CAX     109.470    3.000
 MTK      HAY2   CAY    CAX     109.470    3.000
 MTK      CAY    CAX    HAX2    109.470    3.000
 MTK      CAY    CAX    HAX1    109.470    3.000
 MTK      CAY    CAX    CBO      60.000    3.000
 MTK      HAX2   CAX    HAX1    107.900    3.000
 MTK      HAX2   CAX    CBO     109.470    3.000
 MTK      HAX1   CAX    CBO     109.470    3.000
 MTK      CBO    CAZ    HAZ1    109.470    3.000
 MTK      CBO    CAZ    HAZ2    109.470    3.000
 MTK      CBO    CAZ    SBC     109.500    3.000
 MTK      HAZ1   CAZ    HAZ2    107.900    3.000
 MTK      HAZ1   CAZ    SBC     109.500    3.000
 MTK      HAZ2   CAZ    SBC     109.500    3.000
 MTK      CAZ    SBC    CBM     103.000    3.000
 MTK      SBC    CBM    HBM     109.500    3.000
 MTK      SBC    CBM    CAW     109.500    3.000
 MTK      SBC    CBM    CBI     109.500    3.000
 MTK      HBM    CBM    CAW     108.340    3.000
 MTK      HBM    CBM    CBI     109.470    3.000
 MTK      CAW    CBM    CBI     109.470    3.000
 MTK      CBM    CAW    HAW1    109.470    3.000
 MTK      CBM    CAW    HAW2    109.470    3.000
 MTK      CBM    CAW    CAV     111.000    3.000
 MTK      HAW1   CAW    HAW2    107.900    3.000
 MTK      HAW1   CAW    CAV     109.470    3.000
 MTK      HAW2   CAW    CAV     109.470    3.000
 MTK      CAW    CAV    HAV1    109.470    3.000
 MTK      CAW    CAV    HAV2    109.470    3.000
 MTK      CAW    CAV    CBH     109.470    3.000
 MTK      HAV1   CAV    HAV2    107.900    3.000
 MTK      HAV1   CAV    CBH     109.470    3.000
 MTK      HAV2   CAV    CBH     109.470    3.000
 MTK      CAV    CBH    CBJ     120.000    3.000
 MTK      CAV    CBH    CAM     120.000    3.000
 MTK      CBJ    CBH    CAM     120.000    3.000
 MTK      CBH    CBJ    CBN     120.000    3.000
 MTK      CBH    CBJ    CAP     120.000    3.000
 MTK      CBN    CBJ    CAP     120.000    3.000
 MTK      CBJ    CBN    OAE     109.500    3.000
 MTK      CBJ    CBN    CAB     109.500    3.000
 MTK      CBJ    CBN    CAA     109.500    3.000
 MTK      OAE    CBN    CAB     109.470    3.000
 MTK      OAE    CBN    CAA     109.470    3.000
 MTK      CAB    CBN    CAA     111.000    3.000
 MTK      CBN    OAE    HOAE    109.470    3.000
 MTK      CBN    CAB    HAB3    109.470    3.000
 MTK      CBN    CAB    HAB2    109.470    3.000
 MTK      CBN    CAB    HAB1    109.470    3.000
 MTK      HAB3   CAB    HAB2    109.470    3.000
 MTK      HAB3   CAB    HAB1    109.470    3.000
 MTK      HAB2   CAB    HAB1    109.470    3.000
 MTK      CBN    CAA    HAA3    109.470    3.000
 MTK      CBN    CAA    HAA2    109.470    3.000
 MTK      CBN    CAA    HAA1    109.470    3.000
 MTK      HAA3   CAA    HAA2    109.470    3.000
 MTK      HAA3   CAA    HAA1    109.470    3.000
 MTK      HAA2   CAA    HAA1    109.470    3.000
 MTK      CBJ    CAP    HAP     120.000    3.000
 MTK      CBJ    CAP    CAJ     120.000    3.000
 MTK      HAP    CAP    CAJ     120.000    3.000
 MTK      CAP    CAJ    HAJ     120.000    3.000
 MTK      CAP    CAJ    CAI     120.000    3.000
 MTK      HAJ    CAJ    CAI     120.000    3.000
 MTK      CAJ    CAI    HAI     120.000    3.000
 MTK      CAJ    CAI    CAM     120.000    3.000
 MTK      HAI    CAI    CAM     120.000    3.000
 MTK      CAI    CAM    HAM     120.000    3.000
 MTK      CAI    CAM    CBH     120.000    3.000
 MTK      HAM    CAM    CBH     120.000    3.000
 MTK      CBM    CBI    CAT     120.000    3.000
 MTK      CBM    CBI    CAN     120.000    3.000
 MTK      CAT    CBI    CAN     120.000    3.000
 MTK      CBI    CAT    HAT     120.000    3.000
 MTK      CBI    CAT    CBF     120.000    3.000
 MTK      HAT    CAT    CBF     120.000    3.000
 MTK      CBI    CAN    HAN     120.000    3.000
 MTK      CBI    CAN    CAK     120.000    3.000
 MTK      HAN    CAN    CAK     120.000    3.000
 MTK      CAN    CAK    HAK     120.000    3.000
 MTK      CAN    CAK    CAL     120.000    3.000
 MTK      HAK    CAK    CAL     120.000    3.000
 MTK      CAK    CAL    HAL     120.000    3.000
 MTK      CAK    CAL    CBF     120.000    3.000
 MTK      HAL    CAL    CBF     120.000    3.000
 MTK      CAL    CBF    CAG     120.000    3.000
 MTK      CAL    CBF    CAT     120.000    3.000
 MTK      CAG    CBF    CAT     120.000    3.000
 MTK      CBF    CAG    HAG     120.000    3.000
 MTK      CBF    CAG    CAH     120.000    3.000
 MTK      HAG    CAG    CAH     120.000    3.000
 MTK      CAG    CAH    HAH     120.000    3.000
 MTK      CAG    CAH    CBG     120.000    3.000
 MTK      HAH    CAH    CBG     120.000    3.000
 MTK      CAH    CBG    CAQ     120.000    3.000
 MTK      CAH    CBG    NBB     120.000    3.000
 MTK      CAQ    CBG    NBB     120.000    3.000
 MTK      CBG    CAQ    HAQ     120.000    3.000
 MTK      CBG    CAQ    CAS     120.000    3.000
 MTK      HAQ    CAQ    CAS     120.000    3.000
 MTK      CBG    NBB    CBL     120.000    3.000
 MTK      NBB    CBL    CBK     120.000    3.000
 MTK      NBB    CBL    CAU     120.000    3.000
 MTK      CBK    CBL    CAU     120.000    3.000
 MTK      CBL    CBK    CAS     120.000    3.000
 MTK      CBL    CBK    CAR     120.000    3.000
 MTK      CAS    CBK    CAR     120.000    3.000
 MTK      CBK    CAS    HAS     120.000    3.000
 MTK      CBK    CAS    CAQ     120.000    3.000
 MTK      HAS    CAS    CAQ     120.000    3.000
 MTK      CBL    CAU    HAU     120.000    3.000
 MTK      CBL    CAU    CBE     120.000    3.000
 MTK      HAU    CAU    CBE     120.000    3.000
 MTK      CAU    CBE    CLAF    120.000    3.000
 MTK      CAU    CBE    CAO     120.000    3.000
 MTK      CLAF   CBE    CAO     120.000    3.000
 MTK      CBE    CAO    HAO     120.000    3.000
 MTK      CBE    CAO    CAR     120.000    3.000
 MTK      HAO    CAO    CAR     120.000    3.000
 MTK      CAO    CAR    HAR     120.000    3.000
 MTK      CAO    CAR    CBK     120.000    3.000
 MTK      HAR    CAR    CBK     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
 MTK      var_1    OAD    CBD    CBA    CBO        7.270   20.000   3
 MTK      var_2    CBD    CBA    CBO    CAZ      177.286   20.000   1
 MTK      var_3    CBA    CBO    CAX    CAY     -107.485   20.000   1
 MTK      var_4    CBA    CBO    CAY    CAX      107.487   20.000   1
 MTK      var_5    CBA    CBO    CAZ    SBC      -40.196   20.000   1
 MTK      var_6    CBO    CAZ    SBC    CBM     -174.844   20.000   1
 MTK      var_7    CAZ    SBC    CBM    CBI      169.335   20.000   1
 MTK      var_8    SBC    CBM    CAW    CAV      173.723   20.000   3
 MTK      var_9    CBM    CAW    CAV    CBH     -174.427   20.000   3
 MTK      var_10   CAW    CAV    CBH    CBJ      104.552   20.000   2
 MTK      CONST_1  CAV    CBH    CAM    CAI      180.000    0.000   0
 MTK      CONST_2  CAV    CBH    CBJ    CAP      180.000    0.000   0
 MTK      var_11   CBH    CBJ    CBN    CAA      -54.731   20.000   1
 MTK      var_12   CBJ    CBN    OAE    HOAE      59.944   20.000   1
 MTK      var_13   CBJ    CBN    CAB    HAB1      75.977   20.000   1
 MTK      var_14   CBJ    CBN    CAA    HAA1      64.989   20.000   1
 MTK      CONST_3  CBH    CBJ    CAP    CAJ        0.000    0.000   0
 MTK      CONST_4  CBJ    CAP    CAJ    CAI        0.000    0.000   0
 MTK      CONST_5  CAP    CAJ    CAI    CAM        0.000    0.000   0
 MTK      CONST_6  CAJ    CAI    CAM    CBH        0.000    0.000   0
 MTK      var_15   SBC    CBM    CBI    CAN       60.024   20.000   1
 MTK      CONST_7  CBM    CBI    CAT    CBF      180.000    0.000   0
 MTK      CONST_8  CBM    CBI    CAN    CAK      180.000    0.000   0
 MTK      CONST_9  CBI    CAN    CAK    CAL        0.000    0.000   0
 MTK      CONST_10 CAN    CAK    CAL    CBF        0.000    0.000   0
 MTK      CONST_11 CAK    CAL    CBF    CAG      180.000    0.000   0
 MTK      CONST_12 CAL    CBF    CAT    CBI        0.000    0.000   0
 MTK      var_16   CAL    CBF    CAG    CAH       -0.239   20.000   1
 MTK      CONST_13 CBF    CAG    CAH    CBG      179.957    0.000   0
 MTK      var_17   CAG    CAH    CBG    NBB        0.020   20.000   1
 MTK      CONST_14 CAH    CBG    CAQ    CAS      180.000    0.000   0
 MTK      CONST_15 CBG    CAQ    CAS    CBK        0.000    0.000   0
 MTK      CONST_16 CAH    CBG    NBB    CBL      180.000    0.000   0
 MTK      CONST_17 CBG    NBB    CBL    CAU      180.000    0.000   0
 MTK      CONST_18 NBB    CBL    CBK    CAS        0.000    0.000   0
 MTK      CONST_19 CBL    CBK    CAR    CAO        0.000    0.000   0
 MTK      CONST_20 CBL    CBK    CAS    CAQ        0.000    0.000   0
 MTK      CONST_21 NBB    CBL    CAU    CBE      180.000    0.000   0
 MTK      CONST_22 CBL    CAU    CBE    CAO        0.000    0.000   0
 MTK      CONST_23 CAU    CBE    CAO    CAR        0.000    0.000   0
 MTK      CONST_24 CBE    CAO    CAR    CBK        0.000    0.000   0
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
 MTK      chir_01  CBM    CBI    SBC    CAW       positiv
 MTK      chir_02  CBO    CAZ    CAX    CAY       negativ
 MTK      chir_03  CBN    CBJ    CAA    CAB       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
 MTK      plan-1    CAQ       0.020
 MTK      plan-1    CAS       0.020
 MTK      plan-1    CBG       0.020
 MTK      plan-1    HAQ       0.020
 MTK      plan-1    NBB       0.020
 MTK      plan-1    CBK       0.020
 MTK      plan-1    HAS       0.020
 MTK      plan-1    CAR       0.020
 MTK      plan-1    CBL       0.020
 MTK      plan-1    CAO       0.020
 MTK      plan-1    CBE       0.020
 MTK      plan-1    CAU       0.020
 MTK      plan-1    HAR       0.020
 MTK      plan-1    HAO       0.020
 MTK      plan-1    CLAF      0.020
 MTK      plan-1    HAU       0.020
 MTK      plan-1    CAH       0.020
 MTK      plan-1    HAH       0.020
 MTK      plan-2    CAH       0.020
 MTK      plan-2    CBG       0.020
 MTK      plan-2    CAG       0.020
 MTK      plan-2    HAH       0.020
 MTK      plan-2    CBF       0.020
 MTK      plan-2    HAG       0.020
 MTK      plan-3    CBF       0.020
 MTK      plan-3    CAG       0.020
 MTK      plan-3    CAT       0.020
 MTK      plan-3    CAL       0.020
 MTK      plan-3    CAK       0.020
 MTK      plan-3    CAN       0.020
 MTK      plan-3    CBI       0.020
 MTK      plan-3    HAT       0.020
 MTK      plan-3    HAL       0.020
 MTK      plan-3    HAK       0.020
 MTK      plan-3    HAN       0.020
 MTK      plan-3    CBM       0.020
 MTK      plan-3    HAG       0.020
 MTK      plan-4    CBD       0.020
 MTK      plan-4    CBA       0.020
 MTK      plan-4    OAC       0.020
 MTK      plan-4    OAD       0.020
 MTK      plan-5    CBH       0.020
 MTK      plan-5    CAV       0.020
 MTK      plan-5    CAM       0.020
 MTK      plan-5    CBJ       0.020
 MTK      plan-5    CAI       0.020
 MTK      plan-5    CAJ       0.020
 MTK      plan-5    CAP       0.020
 MTK      plan-5    HAM       0.020
 MTK      plan-5    HAI       0.020
 MTK      plan-5    HAJ       0.020
 MTK      plan-5    HAP       0.020
 MTK      plan-5    CBN       0.020
# ------------------------------------------------------
