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
NKK      NKK 'N~2~-(naphthalen-2-ylcarbonyl)-L-lys' non-polymer        85  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NKK
#
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
 NKK           OAX    O    O         0.000      0.000    0.000    0.000
 NKK           CAW    C    C1        0.000      0.235    0.709    0.948
 NKK           H1AW   H    H         0.000      1.159    1.261    0.991
 NKK           CAV    C    CH1       0.000     -0.763    0.823    2.071
 NKK           HAV    H    H         0.000     -1.088    1.868    2.169
 NKK           CAY    C    CH2       0.000     -0.114    0.366    3.379
 NKK           H1AY   H    H         0.000      0.801    0.937    3.549
 NKK           H2AY   H    H         0.000      0.129   -0.697    3.312
 NKK           CAZ    C    CH2       0.000     -1.085    0.597    4.539
 NKK           H1AZ   H    H         0.000     -2.000    0.026    4.366
 NKK           H2AZ   H    H         0.000     -1.328    1.660    4.603
 NKK           CBA    C    CH2       0.000     -0.436    0.140    5.846
 NKK           H1BA   H    H         0.000      0.479    0.711    6.016
 NKK           H2BA   H    H         0.000     -0.193   -0.922    5.779
 NKK           NBB    N    NH1       0.000     -1.365    0.362    6.957
 NKK           HNBB   H    H         0.000     -2.275    0.762    6.781
 NKK           CBC    C    C         0.000     -0.999    0.024    8.238
 NKK           NBD    N    NH2       0.000      0.241   -0.520    8.478
 NKK           H2BD   H    H         0.000      0.525   -0.774    9.422
 NKK           H1BD   H    H         0.000      0.897   -0.677    7.715
 NKK           NBE    N    N         0.000     -1.826    0.222    9.225
 NKK           H1BE   H    H         0.000     -1.582   -0.010   10.126
 NKK           NAU    N    NH1       0.000     -1.923   -0.024    1.780
 NKK           HNAU   H    H         0.000     -1.970   -0.962    2.153
 NKK           CAN    C    C         0.000     -2.926    0.448    1.014
 NKK           OAO    O    O         0.000     -2.869    1.572    0.564
 NKK           CAM    C    CH1       0.000     -4.120   -0.423    0.714
 NKK           HAM    H    H         0.000     -4.614   -0.704    1.655
 NKK           CAP    C    CH2       0.000     -3.658   -1.687   -0.016
 NKK           H1AP   H    H         0.000     -2.889   -2.188    0.576
 NKK           H2AP   H    H         0.000     -3.246   -1.413   -0.990
 NKK           CAQ    C    CH2       0.000     -4.849   -2.628   -0.210
 NKK           H1AQ   H    H         0.000     -5.617   -2.124   -0.800
 NKK           H2AQ   H    H         0.000     -5.260   -2.899    0.765
 NKK           CAR    C    CH2       0.000     -4.389   -3.890   -0.940
 NKK           H1AR   H    H         0.000     -3.620   -4.391   -0.348
 NKK           H2AR   H    H         0.000     -3.978   -3.616   -1.914
 NKK           CAS    C    CH2       0.000     -5.579   -4.831   -1.133
 NKK           H1AS   H    H         0.000     -6.347   -4.328   -1.724
 NKK           H2AS   H    H         0.000     -5.990   -5.102   -0.158
 NKK           NAT    N    NH2       0.000     -5.137   -6.044   -1.834
 NKK           H2AT   H    H         0.000     -5.585   -6.328   -2.698
 NKK           H1AT   H    H         0.000     -4.382   -6.605   -1.459
 NKK           NAL    N    NH1       0.000     -5.062    0.313   -0.132
 NKK           HNAL   H    H         0.000     -4.731    1.064   -0.720
 NKK           C      C    C         0.000     -6.370   -0.012   -0.125
 NKK           O      O    O         0.000     -6.766   -0.915    0.581
 NKK           CA     C    CH1       0.000     -7.338    0.746   -0.995
 NKK           HA     H    H         0.000     -7.044    0.641   -2.049
 NKK           CB     C    CH2       0.000     -7.324    2.225   -0.606
 NKK           H1B    H    H         0.000     -6.301    2.605   -0.658
 NKK           H2B    H    H         0.000     -7.701    2.336    0.413
 NKK           CG     C    CH2       0.000     -8.213    3.014   -1.570
 NKK           H1G    H    H         0.000     -9.235    2.633   -1.517
 NKK           H2G    H    H         0.000     -7.835    2.900   -2.588
 NKK           CD     C    CH2       0.000     -8.198    4.494   -1.181
 NKK           H1D    H    H         0.000     -7.175    4.874   -1.234
 NKK           H2D    H    H         0.000     -8.574    4.606   -0.162
 NKK           CE     C    CH2       0.000     -9.087    5.284   -2.144
 NKK           H1E    H    H         0.000    -10.109    4.902   -2.091
 NKK           H2E    H    H         0.000     -8.710    5.170   -3.163
 NKK           NZ     N    NH2       0.000     -9.073    6.704   -1.771
 NKK           H2NZ   H    H         0.000     -8.526    7.019   -0.979
 NKK           H1NZ   H    H         0.000     -9.610    7.378   -2.304
 NKK           N      N    NH1       0.000     -8.688    0.205   -0.809
 NKK           HN     H    H         0.000     -8.929   -0.266    0.051
 NKK           CAA    C    C         0.000     -9.608    0.338   -1.785
 NKK           OAB    O    O         0.000     -9.318    0.905   -2.820
 NKK           CBK    C    CR6       0.000    -10.968   -0.208   -1.597
 NKK           CBJ    C    CR16      0.000    -11.910   -0.068   -2.603
 NKK           HBJ    H    H         0.000    -11.653    0.442   -3.523
 NKK           CBF    C    CR16      0.000    -11.296   -0.867   -0.399
 NKK           HBF    H    H         0.000    -10.548   -0.966    0.379
 NKK           CBG    C    CR16      0.000    -12.537   -1.381   -0.204
 NKK           HBG    H    H         0.000    -12.774   -1.887    0.724
 NKK           CBH    C    CR66      0.000    -13.516   -1.257   -1.208
 NKK           CBI    C    CR66      0.000    -13.198   -0.593   -2.420
 NKK           CBN    C    CR16      0.000    -14.807   -1.780   -1.029
 NKK           HBN    H    H         0.000    -15.064   -2.290   -0.109
 NKK           CBO    C    CR16      0.000    -15.733   -1.645   -2.018
 NKK           HBO    H    H         0.000    -16.727   -2.051   -1.877
 NKK           CBM    C    CR16      0.000    -15.420   -0.993   -3.209
 NKK           HBM    H    H         0.000    -16.176   -0.898   -3.980
 NKK           CBL    C    CR16      0.000    -14.180   -0.472   -3.419
 NKK           HBL    H    H         0.000    -13.951    0.032   -4.350
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
 NKK      OAX    n/a    CAW    START
 NKK      CAW    OAX    CAV    .
 NKK      H1AW   CAW    .      .
 NKK      CAV    CAW    NAU    .
 NKK      HAV    CAV    .      .
 NKK      CAY    CAV    CAZ    .
 NKK      H1AY   CAY    .      .
 NKK      H2AY   CAY    .      .
 NKK      CAZ    CAY    CBA    .
 NKK      H1AZ   CAZ    .      .
 NKK      H2AZ   CAZ    .      .
 NKK      CBA    CAZ    NBB    .
 NKK      H1BA   CBA    .      .
 NKK      H2BA   CBA    .      .
 NKK      NBB    CBA    CBC    .
 NKK      HNBB   NBB    .      .
 NKK      CBC    NBB    NBE    .
 NKK      NBD    CBC    H1BD   .
 NKK      H2BD   NBD    .      .
 NKK      H1BD   NBD    .      .
 NKK      NBE    CBC    H1BE   .
 NKK      H1BE   NBE    .      .
 NKK      NAU    CAV    CAN    .
 NKK      HNAU   NAU    .      .
 NKK      CAN    NAU    CAM    .
 NKK      OAO    CAN    .      .
 NKK      CAM    CAN    NAL    .
 NKK      HAM    CAM    .      .
 NKK      CAP    CAM    CAQ    .
 NKK      H1AP   CAP    .      .
 NKK      H2AP   CAP    .      .
 NKK      CAQ    CAP    CAR    .
 NKK      H1AQ   CAQ    .      .
 NKK      H2AQ   CAQ    .      .
 NKK      CAR    CAQ    CAS    .
 NKK      H1AR   CAR    .      .
 NKK      H2AR   CAR    .      .
 NKK      CAS    CAR    NAT    .
 NKK      H1AS   CAS    .      .
 NKK      H2AS   CAS    .      .
 NKK      NAT    CAS    H1AT   .
 NKK      H2AT   NAT    .      .
 NKK      H1AT   NAT    .      .
 NKK      NAL    CAM    C      .
 NKK      HNAL   NAL    .      .
 NKK      C      NAL    CA     .
 NKK      O      C      .      .
 NKK      CA     C      N      .
 NKK      HA     CA     .      .
 NKK      CB     CA     CG     .
 NKK      H1B    CB     .      .
 NKK      H2B    CB     .      .
 NKK      CG     CB     CD     .
 NKK      H1G    CG     .      .
 NKK      H2G    CG     .      .
 NKK      CD     CG     CE     .
 NKK      H1D    CD     .      .
 NKK      H2D    CD     .      .
 NKK      CE     CD     NZ     .
 NKK      H1E    CE     .      .
 NKK      H2E    CE     .      .
 NKK      NZ     CE     H1NZ   .
 NKK      H2NZ   NZ     .      .
 NKK      H1NZ   NZ     .      .
 NKK      N      CA     CAA    .
 NKK      HN     N      .      .
 NKK      CAA    N      CBK    .
 NKK      OAB    CAA    .      .
 NKK      CBK    CAA    CBF    .
 NKK      CBJ    CBK    HBJ    .
 NKK      HBJ    CBJ    .      .
 NKK      CBF    CBK    CBG    .
 NKK      HBF    CBF    .      .
 NKK      CBG    CBF    CBH    .
 NKK      HBG    CBG    .      .
 NKK      CBH    CBG    CBN    .
 NKK      CBI    CBH    .      .
 NKK      CBN    CBH    CBO    .
 NKK      HBN    CBN    .      .
 NKK      CBO    CBN    CBM    .
 NKK      HBO    CBO    .      .
 NKK      CBM    CBO    CBL    .
 NKK      HBM    CBM    .      .
 NKK      CBL    CBM    HBL    .
 NKK      HBL    CBL    .      END
 NKK      CBJ    CBI    .    ADD
 NKK      CBI    CBL    .    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
 NKK      CBM    CBO       double      1.390    0.020
 NKK      CBL    CBM       single      1.390    0.020
 NKK      CBO    CBN       single      1.390    0.020
 NKK      CBI    CBL       double      1.390    0.020
 NKK      CAW    OAX       double      1.220    0.020
 NKK      CBN    CBH       double      1.390    0.020
 NKK      CBI    CBH       single      1.490    0.020
 NKK      CBJ    CBI       single      1.390    0.020
 NKK      CAV    CAW       single      1.510    0.020
 NKK      CBH    CBG       single      1.390    0.020
 NKK      CAY    CAV       single      1.524    0.020
 NKK      CAZ    CAY       single      1.524    0.020
 NKK      NAU    CAV       single      1.450    0.020
 NKK      CBJ    CBK       double      1.390    0.020
 NKK      CBA    CAZ       single      1.524    0.020
 NKK      NBB    CBA       single      1.450    0.020
 NKK      NBD    CBC       single      1.332    0.020
 NKK      OAO    CAN       double      1.220    0.020
 NKK      CBG    CBF       double      1.390    0.020
 NKK      CBC    NBB       single      1.330    0.020
 NKK      NBE    CBC       double      1.260    0.020
 NKK      CAN    NAU       single      1.330    0.020
 NKK      CBF    CBK       single      1.390    0.020
 NKK      CBK    CAA       single      1.500    0.020
 NKK      CAM    CAN       single      1.500    0.020
 NKK      OAB    CAA       double      1.220    0.020
 NKK      CAA    N         single      1.330    0.020
 NKK      CAP    CAM       single      1.524    0.020
 NKK      NAL    CAM       single      1.450    0.020
 NKK      CAQ    CAP       single      1.524    0.020
 NKK      C      NAL       single      1.330    0.020
 NKK      N      CA        single      1.450    0.020
 NKK      CAR    CAQ       single      1.524    0.020
 NKK      CAS    CAR       single      1.524    0.020
 NKK      CA     C         single      1.500    0.020
 NKK      O      C         double      1.220    0.020
 NKK      CB     CA        single      1.524    0.020
 NKK      NAT    CAS       single      1.450    0.020
 NKK      CG     CB        single      1.524    0.020
 NKK      CD     CG        single      1.524    0.020
 NKK      CE     CD        single      1.524    0.020
 NKK      NZ     CE        single      1.450    0.020
 NKK      H1AW   CAW       single      1.077    0.020
 NKK      HBJ    CBJ       single      1.083    0.020
 NKK      HBL    CBL       single      1.083    0.020
 NKK      HBM    CBM       single      1.083    0.020
 NKK      HBO    CBO       single      1.083    0.020
 NKK      HBN    CBN       single      1.083    0.020
 NKK      HBG    CBG       single      1.083    0.020
 NKK      HBF    CBF       single      1.083    0.020
 NKK      HN     N         single      1.010    0.020
 NKK      HA     CA        single      1.099    0.020
 NKK      H1B    CB        single      1.092    0.020
 NKK      H2B    CB        single      1.092    0.020
 NKK      H1G    CG        single      1.092    0.020
 NKK      H2G    CG        single      1.092    0.020
 NKK      H1D    CD        single      1.092    0.020
 NKK      H2D    CD        single      1.092    0.020
 NKK      H1E    CE        single      1.092    0.020
 NKK      H2E    CE        single      1.092    0.020
 NKK      H1NZ   NZ        single      1.010    0.020
 NKK      H2NZ   NZ        single      1.010    0.020
 NKK      HNAL   NAL       single      1.010    0.020
 NKK      HAM    CAM       single      1.099    0.020
 NKK      H1AP   CAP       single      1.092    0.020
 NKK      H2AP   CAP       single      1.092    0.020
 NKK      H1AQ   CAQ       single      1.092    0.020
 NKK      H2AQ   CAQ       single      1.092    0.020
 NKK      H1AR   CAR       single      1.092    0.020
 NKK      H2AR   CAR       single      1.092    0.020
 NKK      H1AS   CAS       single      1.092    0.020
 NKK      H2AS   CAS       single      1.092    0.020
 NKK      H1AT   NAT       single      1.010    0.020
 NKK      H2AT   NAT       single      1.010    0.020
 NKK      HNAU   NAU       single      1.010    0.020
 NKK      HAV    CAV       single      1.099    0.020
 NKK      H1AY   CAY       single      1.092    0.020
 NKK      H2AY   CAY       single      1.092    0.020
 NKK      H1AZ   CAZ       single      1.092    0.020
 NKK      H2AZ   CAZ       single      1.092    0.020
 NKK      H1BA   CBA       single      1.092    0.020
 NKK      H2BA   CBA       single      1.092    0.020
 NKK      HNBB   NBB       single      1.010    0.020
 NKK      H1BE   NBE       single      0.954    0.020
 NKK      H1BD   NBD       single      1.010    0.020
 NKK      H2BD   NBD       single      1.010    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
 NKK      OAX    CAW    H1AW    123.000    3.000
 NKK      OAX    CAW    CAV     120.500    3.000
 NKK      H1AW   CAW    CAV     120.000    3.000
 NKK      CAW    CAV    HAV     108.810    3.000
 NKK      CAW    CAV    CAY     109.470    3.000
 NKK      CAW    CAV    NAU     111.600    3.000
 NKK      HAV    CAV    CAY     108.340    3.000
 NKK      HAV    CAV    NAU     108.550    3.000
 NKK      CAY    CAV    NAU     110.000    3.000
 NKK      CAV    CAY    H1AY    109.470    3.000
 NKK      CAV    CAY    H2AY    109.470    3.000
 NKK      CAV    CAY    CAZ     111.000    3.000
 NKK      H1AY   CAY    H2AY    107.900    3.000
 NKK      H1AY   CAY    CAZ     109.470    3.000
 NKK      H2AY   CAY    CAZ     109.470    3.000
 NKK      CAY    CAZ    H1AZ    109.470    3.000
 NKK      CAY    CAZ    H2AZ    109.470    3.000
 NKK      CAY    CAZ    CBA     111.000    3.000
 NKK      H1AZ   CAZ    H2AZ    107.900    3.000
 NKK      H1AZ   CAZ    CBA     109.470    3.000
 NKK      H2AZ   CAZ    CBA     109.470    3.000
 NKK      CAZ    CBA    H1BA    109.470    3.000
 NKK      CAZ    CBA    H2BA    109.470    3.000
 NKK      CAZ    CBA    NBB     112.000    3.000
 NKK      H1BA   CBA    H2BA    107.900    3.000
 NKK      H1BA   CBA    NBB     109.470    3.000
 NKK      H2BA   CBA    NBB     109.470    3.000
 NKK      CBA    NBB    HNBB    118.500    3.000
 NKK      CBA    NBB    CBC     121.500    3.000
 NKK      HNBB   NBB    CBC     120.000    3.000
 NKK      NBB    CBC    NBD     120.000    3.000
 NKK      NBB    CBC    NBE     120.000    3.000
 NKK      NBD    CBC    NBE     120.000    3.000
 NKK      CBC    NBD    H2BD    120.000    3.000
 NKK      CBC    NBD    H1BD    120.000    3.000
 NKK      H2BD   NBD    H1BD    120.000    3.000
 NKK      CBC    NBE    H1BE    120.000    3.000
 NKK      CAV    NAU    HNAU    118.500    3.000
 NKK      CAV    NAU    CAN     121.500    3.000
 NKK      HNAU   NAU    CAN     120.000    3.000
 NKK      NAU    CAN    OAO     123.000    3.000
 NKK      NAU    CAN    CAM     116.500    3.000
 NKK      OAO    CAN    CAM     120.500    3.000
 NKK      CAN    CAM    HAM     108.810    3.000
 NKK      CAN    CAM    CAP     109.470    3.000
 NKK      CAN    CAM    NAL     111.600    3.000
 NKK      HAM    CAM    CAP     108.340    3.000
 NKK      HAM    CAM    NAL     108.550    3.000
 NKK      CAP    CAM    NAL     110.000    3.000
 NKK      CAM    CAP    H1AP    109.470    3.000
 NKK      CAM    CAP    H2AP    109.470    3.000
 NKK      CAM    CAP    CAQ     111.000    3.000
 NKK      H1AP   CAP    H2AP    107.900    3.000
 NKK      H1AP   CAP    CAQ     109.470    3.000
 NKK      H2AP   CAP    CAQ     109.470    3.000
 NKK      CAP    CAQ    H1AQ    109.470    3.000
 NKK      CAP    CAQ    H2AQ    109.470    3.000
 NKK      CAP    CAQ    CAR     111.000    3.000
 NKK      H1AQ   CAQ    H2AQ    107.900    3.000
 NKK      H1AQ   CAQ    CAR     109.470    3.000
 NKK      H2AQ   CAQ    CAR     109.470    3.000
 NKK      CAQ    CAR    H1AR    109.470    3.000
 NKK      CAQ    CAR    H2AR    109.470    3.000
 NKK      CAQ    CAR    CAS     111.000    3.000
 NKK      H1AR   CAR    H2AR    107.900    3.000
 NKK      H1AR   CAR    CAS     109.470    3.000
 NKK      H2AR   CAR    CAS     109.470    3.000
 NKK      CAR    CAS    H1AS    109.470    3.000
 NKK      CAR    CAS    H2AS    109.470    3.000
 NKK      CAR    CAS    NAT     109.470    3.000
 NKK      H1AS   CAS    H2AS    107.900    3.000
 NKK      H1AS   CAS    NAT     109.470    3.000
 NKK      H2AS   CAS    NAT     109.470    3.000
 NKK      CAS    NAT    H2AT    120.000    3.000
 NKK      CAS    NAT    H1AT    120.000    3.000
 NKK      H2AT   NAT    H1AT    120.000    3.000
 NKK      CAM    NAL    HNAL    118.500    3.000
 NKK      CAM    NAL    C       121.500    3.000
 NKK      HNAL   NAL    C       120.000    3.000
 NKK      NAL    C      O       123.000    3.000
 NKK      NAL    C      CA      116.500    3.000
 NKK      O      C      CA      120.500    3.000
 NKK      C      CA     HA      108.810    3.000
 NKK      C      CA     CB      109.470    3.000
 NKK      C      CA     N       111.600    3.000
 NKK      HA     CA     CB      108.340    3.000
 NKK      HA     CA     N       108.550    3.000
 NKK      CB     CA     N       110.000    3.000
 NKK      CA     CB     H1B     109.470    3.000
 NKK      CA     CB     H2B     109.470    3.000
 NKK      CA     CB     CG      111.000    3.000
 NKK      H1B    CB     H2B     107.900    3.000
 NKK      H1B    CB     CG      109.470    3.000
 NKK      H2B    CB     CG      109.470    3.000
 NKK      CB     CG     H1G     109.470    3.000
 NKK      CB     CG     H2G     109.470    3.000
 NKK      CB     CG     CD      111.000    3.000
 NKK      H1G    CG     H2G     107.900    3.000
 NKK      H1G    CG     CD      109.470    3.000
 NKK      H2G    CG     CD      109.470    3.000
 NKK      CG     CD     H1D     109.470    3.000
 NKK      CG     CD     H2D     109.470    3.000
 NKK      CG     CD     CE      111.000    3.000
 NKK      H1D    CD     H2D     107.900    3.000
 NKK      H1D    CD     CE      109.470    3.000
 NKK      H2D    CD     CE      109.470    3.000
 NKK      CD     CE     H1E     109.470    3.000
 NKK      CD     CE     H2E     109.470    3.000
 NKK      CD     CE     NZ      109.470    3.000
 NKK      H1E    CE     H2E     107.900    3.000
 NKK      H1E    CE     NZ      109.470    3.000
 NKK      H2E    CE     NZ      109.470    3.000
 NKK      CE     NZ     H2NZ    120.000    3.000
 NKK      CE     NZ     H1NZ    120.000    3.000
 NKK      H2NZ   NZ     H1NZ    120.000    3.000
 NKK      CA     N      HN      118.500    3.000
 NKK      CA     N      CAA     121.500    3.000
 NKK      HN     N      CAA     120.000    3.000
 NKK      N      CAA    OAB     123.000    3.000
 NKK      N      CAA    CBK     120.000    3.000
 NKK      OAB    CAA    CBK     120.500    3.000
 NKK      CAA    CBK    CBJ     120.000    3.000
 NKK      CAA    CBK    CBF     120.000    3.000
 NKK      CBJ    CBK    CBF     120.000    3.000
 NKK      CBK    CBJ    HBJ     120.000    3.000
 NKK      CBK    CBJ    CBI     120.000    3.000
 NKK      HBJ    CBJ    CBI     120.000    3.000
 NKK      CBK    CBF    HBF     120.000    3.000
 NKK      CBK    CBF    CBG     120.000    3.000
 NKK      HBF    CBF    CBG     120.000    3.000
 NKK      CBF    CBG    HBG     120.000    3.000
 NKK      CBF    CBG    CBH     120.000    3.000
 NKK      HBG    CBG    CBH     120.000    3.000
 NKK      CBG    CBH    CBI     120.000    3.000
 NKK      CBG    CBH    CBN     120.000    3.000
 NKK      CBI    CBH    CBN     120.000    3.000
 NKK      CBH    CBI    CBJ     120.000    3.000
 NKK      CBH    CBI    CBL     120.000    3.000
 NKK      CBJ    CBI    CBL     120.000    3.000
 NKK      CBH    CBN    HBN     120.000    3.000
 NKK      CBH    CBN    CBO     120.000    3.000
 NKK      HBN    CBN    CBO     120.000    3.000
 NKK      CBN    CBO    HBO     120.000    3.000
 NKK      CBN    CBO    CBM     120.000    3.000
 NKK      HBO    CBO    CBM     120.000    3.000
 NKK      CBO    CBM    HBM     120.000    3.000
 NKK      CBO    CBM    CBL     120.000    3.000
 NKK      HBM    CBM    CBL     120.000    3.000
 NKK      CBM    CBL    HBL     120.000    3.000
 NKK      CBM    CBL    CBI     120.000    3.000
 NKK      HBL    CBL    CBI     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
 NKK      var_1    OAX    CAW    CAV    NAU        0.325   20.000   1
 NKK      var_2    CAW    CAV    CAY    CAZ      175.023   20.000   3
 NKK      var_3    CAV    CAY    CAZ    CBA      180.000   20.000   3
 NKK      var_4    CAY    CAZ    CBA    NBB      179.983   20.000   3
 NKK      var_5    CAZ    CBA    NBB    CBC      179.956   20.000   3
 NKK      CONST_1  CBA    NBB    CBC    NBE      180.000    0.000   0
 NKK      CONST_2  NBB    CBC    NBD    H1BD       0.000    0.000   0
 NKK      CONST_3  NBB    CBC    NBE    H1BE     180.000    0.000   0
 NKK      var_6    CAW    CAV    NAU    CAN      -85.067   20.000   3
 NKK      CONST_4  CAV    NAU    CAN    CAM      180.000    0.000   0
 NKK      var_7    NAU    CAN    CAM    NAL     -179.950   20.000   3
 NKK      var_8    CAN    CAM    CAP    CAQ      175.016   20.000   3
 NKK      var_9    CAM    CAP    CAQ    CAR      179.984   20.000   3
 NKK      var_10   CAP    CAQ    CAR    CAS      179.976   20.000   3
 NKK      var_11   CAQ    CAR    CAS    NAT     -179.982   20.000   3
 NKK      var_12   CAR    CAS    NAT    H1AT      55.991   20.000   1
 NKK      var_13   CAN    CAM    NAL    C       -154.987   20.000   3
 NKK      CONST_5  CAM    NAL    C      CA       180.000    0.000   0
 NKK      var_14   NAL    C      CA     N        179.988   20.000   3
 NKK      var_15   C      CA     CB     CG       175.011   20.000   3
 NKK      var_16   CA     CB     CG     CD      -179.958   20.000   3
 NKK      var_17   CB     CG     CD     CE      -179.964   20.000   3
 NKK      var_18   CG     CD     CE     NZ       179.983   20.000   3
 NKK      var_19   CD     CE     NZ     H1NZ     179.994   20.000   1
 NKK      var_20   C      CA     N      CAA     -154.993   20.000   3
 NKK      CONST_6  CA     N      CAA    CBK      180.000    0.000   0
 NKK      var_21   N      CAA    CBK    CBF       -0.172   20.000   1
 NKK      CONST_7  CAA    CBK    CBJ    CBI      180.000    0.000   0
 NKK      CONST_8  CBK    CBJ    CBI    CBH        0.000    0.000   0
 NKK      CONST_9  CAA    CBK    CBF    CBG      180.000    0.000   0
 NKK      CONST_10 CBK    CBF    CBG    CBH        0.000    0.000   0
 NKK      CONST_11 CBF    CBG    CBH    CBN      180.000    0.000   0
 NKK      CONST_12 CBG    CBH    CBI    CBJ        0.000    0.000   0
 NKK      CONST_13 CBH    CBI    CBL    CBM        0.000    0.000   0
 NKK      CONST_14 CBG    CBH    CBN    CBO      180.000    0.000   0
 NKK      CONST_15 CBH    CBN    CBO    CBM        0.000    0.000   0
 NKK      CONST_16 CBN    CBO    CBM    CBL        0.000    0.000   0
 NKK      CONST_17 CBO    CBM    CBL    CBI        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
 NKK      chir_01  CA     N      CB     C         negativ
 NKK      chir_02  CAM    NAL    CAP    CAN       negativ
 NKK      chir_03  CAV    CAW    NAU    CAY       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
 NKK      plan-1    CAW       0.020
 NKK      plan-1    CAV       0.020
 NKK      plan-1    OAX       0.020
 NKK      plan-1    H1AW      0.020
 NKK      plan-2    CBJ       0.020
 NKK      plan-2    CBI       0.020
 NKK      plan-2    CBK       0.020
 NKK      plan-2    HBJ       0.020
 NKK      plan-2    CBG       0.020
 NKK      plan-2    CBF       0.020
 NKK      plan-2    CBL       0.020
 NKK      plan-2    CBH       0.020
 NKK      plan-2    CBM       0.020
 NKK      plan-2    CBO       0.020
 NKK      plan-2    CBN       0.020
 NKK      plan-2    HBL       0.020
 NKK      plan-2    HBM       0.020
 NKK      plan-2    HBO       0.020
 NKK      plan-2    HBN       0.020
 NKK      plan-2    HBG       0.020
 NKK      plan-2    HBF       0.020
 NKK      plan-2    CAA       0.020
 NKK      plan-3    CAA       0.020
 NKK      plan-3    CBK       0.020
 NKK      plan-3    OAB       0.020
 NKK      plan-3    N         0.020
 NKK      plan-3    HN        0.020
 NKK      plan-4    N         0.020
 NKK      plan-4    CAA       0.020
 NKK      plan-4    CA        0.020
 NKK      plan-4    HN        0.020
 NKK      plan-5    NZ        0.020
 NKK      plan-5    CE        0.020
 NKK      plan-5    H1NZ      0.020
 NKK      plan-5    H2NZ      0.020
 NKK      plan-6    C         0.020
 NKK      plan-6    CA        0.020
 NKK      plan-6    O         0.020
 NKK      plan-6    NAL       0.020
 NKK      plan-6    HNAL      0.020
 NKK      plan-7    NAL       0.020
 NKK      plan-7    C         0.020
 NKK      plan-7    CAM       0.020
 NKK      plan-7    HNAL      0.020
 NKK      plan-8    NAT       0.020
 NKK      plan-8    CAS       0.020
 NKK      plan-8    H1AT      0.020
 NKK      plan-8    H2AT      0.020
 NKK      plan-9    CAN       0.020
 NKK      plan-9    CAM       0.020
 NKK      plan-9    OAO       0.020
 NKK      plan-9    NAU       0.020
 NKK      plan-9    HNAU      0.020
 NKK      plan-10   NAU       0.020
 NKK      plan-10   CAN       0.020
 NKK      plan-10   CAV       0.020
 NKK      plan-10   HNAU      0.020
 NKK      plan-11   NBB       0.020
 NKK      plan-11   CBA       0.020
 NKK      plan-11   CBC       0.020
 NKK      plan-11   HNBB      0.020
 NKK      plan-12   CBC       0.020
 NKK      plan-12   NBB       0.020
 NKK      plan-12   NBE       0.020
 NKK      plan-12   NBD       0.020
 NKK      plan-12   H1BE      0.020
 NKK      plan-12   HNBB      0.020
 NKK      plan-12   H2BD      0.020
 NKK      plan-12   H1BD      0.020
 NKK      plan-13   NBD       0.020
 NKK      plan-13   CBC       0.020
 NKK      plan-13   H1BD      0.020
 NKK      plan-13   H2BD      0.020
# ------------------------------------------------------
