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
RIG      RIG 'ARGADIN                             ' non-polymer        87  48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RIG
#
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
 RIG           OBM    O    O         0.000      0.000    0.000    0.000
 RIG           CBO    C    C         0.000     -0.513    0.369   -1.034
 RIG           N      N    NH1       0.000     -0.351   -0.318   -2.189
 RIG           H      H    H         0.000     -0.509    0.120   -3.086
 RIG           CA     C    CH1       0.000      0.065   -1.736   -2.089
 RIG           HA     H    H         0.000     -0.042   -2.211   -3.074
 RIG           CB     C    CH2       0.000      1.523   -1.836   -1.643
 RIG           HBC1   H    H         0.000      1.786   -2.886   -1.493
 RIG           HBC2   H    H         0.000      1.655   -1.291   -0.706
 RIG           CG     C    CH2       0.000      2.428   -1.231   -2.719
 RIG           HGC1   H    H         0.000      2.163   -0.183   -2.870
 RIG           HGC2   H    H         0.000      2.295   -1.777   -3.656
 RIG           CD     C    CH2       0.000      3.888   -1.331   -2.272
 RIG           HDC1   H    H         0.000      4.151   -2.380   -2.121
 RIG           HDC2   H    H         0.000      4.019   -0.785   -1.336
 RIG           NE     N    NH1       0.000      4.754   -0.752   -3.302
 RIG           HE     H    H         0.000      4.350   -0.371   -4.146
 RIG           CZ     C    C         0.000      6.116   -0.729   -3.121
 RIG           NH1    N    N         0.000      6.637   -1.223   -2.034
 RIG           HNH1   H    H         0.000      6.080   -1.607   -1.351
 RIG           NH2    N    NH1       0.000      6.933   -0.183   -4.092
 RIG           HH2    H    H         0.000      6.529    0.200   -4.934
 RIG           C0B    C    C         0.000      8.269   -0.161   -3.915
 RIG           C1B    C    CH3       0.000      9.160    0.436   -4.974
 RIG           H1B3   H    H         0.000      9.032   -0.093   -5.883
 RIG           H1B2   H    H         0.000      8.905    1.454   -5.120
 RIG           H1B1   H    H         0.000     10.172    0.367   -4.666
 RIG           O0C    O    O         0.000      8.754   -0.620   -2.902
 RIG           CBP    C    CH1       0.000     -1.382    1.605   -0.985
 RIG           HBP    H    H         0.000     -1.963    1.699   -1.914
 RIG           CBQ    C    CH2       0.000     -0.510    2.842   -0.779
 RIG           HBQ1   H    H         0.000      0.256    2.880   -1.557
 RIG           HBQ2   H    H         0.000     -0.030    2.788    0.200
 RIG           CBR    C    CH2       0.000     -1.379    4.098   -0.854
 RIG           HBR1   H    H         0.000     -2.145    4.057   -0.077
 RIG           HBR2   H    H         0.000     -1.859    4.149   -1.834
 RIG           CBN    C    CH2       0.000     -0.505    5.337   -0.647
 RIG           HBN1   H    H         0.000      0.261    5.376   -1.425
 RIG           HBN2   H    H         0.000     -0.025    5.284    0.332
 RIG           CBJ    C    C         0.000     -1.361    6.574   -0.722
 RIG           OBL    O    OC       -0.500     -0.843    7.704   -0.579
 RIG           OBK    O    OC       -0.500     -2.591    6.473   -0.927
 RIG           NBS    N    NH1       0.000     -2.296    1.424    0.178
 RIG           HBS    H    H         0.000     -1.964    1.129    1.085
 RIG           CBB    C    C         0.000     -3.614    1.686   -0.067
 RIG           OBC    O    O         0.000     -3.975    2.064   -1.163
 RIG           CBA    C    CH1       0.000     -4.629    1.505    1.036
 RIG           HBA    H    H         0.000     -5.590    1.934    0.717
 RIG           CBD    C    CH2       0.000     -4.144    2.235    2.290
 RIG           HBD1   H    H         0.000     -4.920    2.194    3.057
 RIG           HBD2   H    H         0.000     -3.931    3.277    2.044
 RIG           CBE    C    CR5       0.000     -2.892    1.572    2.803
 RIG           CBG    C    CR15      0.000     -1.703    2.173    3.003
 RIG           HBG    H    H         0.000     -1.470    3.215    2.826
 RIG           NBI    N    NR15      0.000     -0.848    1.213    3.473
 RIG           HBI    H    H         0.000      0.151    1.348    3.727
 RIG           CBH    C    CR15      0.000     -1.544    0.058    3.545
 RIG           HBH    H    H         0.000     -1.153   -0.895    3.878
 RIG           NBF    N    NRD5      0.000     -2.767    0.281    3.148
 RIG           NAZ    N    N         0.000     -4.806    0.073    1.299
 RIG           CAU    C    C         0.000     -4.457   -0.863    0.400
 RIG           OAV    O    O         0.000     -4.073   -0.657   -0.731
 RIG           CAX    C    C         0.000     -5.349   -0.430    2.414
 RIG           OAY    O    O         0.000     -5.873    0.196    3.313
 RIG           CAW    C    CH2       0.000     -5.234   -1.941    2.393
 RIG           HAW1   H    H         0.000     -6.205   -2.433    2.483
 RIG           HAW2   H    H         0.000     -4.564   -2.318    3.168
 RIG           CAT    C    CH1       0.000     -4.635   -2.236    1.007
 RIG           HAT    H    H         0.000     -5.320   -2.848    0.404
 RIG           NAS    N    NH1       0.000     -3.317   -2.901    1.155
 RIG           HAS    H    H         0.000     -2.691   -2.712    1.925
 RIG           CAN    C    C         0.000     -3.024   -3.794    0.159
 RIG           OAO    O    O         0.000     -3.835   -4.048   -0.707
 RIG           CAM    C    CH1       0.000     -1.666   -4.446    0.146
 RIG           HAM    H    H         0.000     -1.214   -4.417    1.148
 RIG           CAP    C    CH2       0.000     -1.783   -5.900   -0.354
 RIG           HAP1   H    H         0.000     -2.819   -6.186   -0.546
 RIG           HAP2   H    H         0.000     -1.333   -6.611    0.343
 RIG           CAQ    C    CH2       0.000     -0.987   -5.907   -1.688
 RIG           HAQ1   H    H         0.000     -1.586   -5.623   -2.556
 RIG           HAQ2   H    H         0.000     -0.480   -6.852   -1.891
 RIG           CAR    C    CH2       0.000      0.075   -4.796   -1.400
 RIG           HAR1   H    H         0.000      0.576   -4.419   -2.294
 RIG           HAR2   H    H         0.000      0.823   -5.081   -0.657
 RIG           NAL    N    N         0.000     -0.806   -3.733   -0.837
 RIG           C      C    C         0.000     -0.844   -2.425   -1.112
 RIG           O      O    O         0.000     -1.683   -1.754   -0.537
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
 RIG      OBM    n/a    CBO    START
 RIG      CBO    OBM    CBP    .
 RIG      N      CBO    CA     .
 RIG      H      N      .      .
 RIG      CA     N      CB     .
 RIG      HA     CA     .      .
 RIG      CB     CA     CG     .
 RIG      HBC1   CB     .      .
 RIG      HBC2   CB     .      .
 RIG      CG     CB     CD     .
 RIG      HGC1   CG     .      .
 RIG      HGC2   CG     .      .
 RIG      CD     CG     NE     .
 RIG      HDC1   CD     .      .
 RIG      HDC2   CD     .      .
 RIG      NE     CD     CZ     .
 RIG      HE     NE     .      .
 RIG      CZ     NE     NH2    .
 RIG      NH1    CZ     HNH1   .
 RIG      HNH1   NH1    .      .
 RIG      NH2    CZ     C0B    .
 RIG      HH2    NH2    .      .
 RIG      C0B    NH2    O0C    .
 RIG      C1B    C0B    H1B1   .
 RIG      H1B3   C1B    .      .
 RIG      H1B2   C1B    .      .
 RIG      H1B1   C1B    .      .
 RIG      O0C    C0B    .      .
 RIG      CBP    CBO    NBS    .
 RIG      HBP    CBP    .      .
 RIG      CBQ    CBP    CBR    .
 RIG      HBQ1   CBQ    .      .
 RIG      HBQ2   CBQ    .      .
 RIG      CBR    CBQ    CBN    .
 RIG      HBR1   CBR    .      .
 RIG      HBR2   CBR    .      .
 RIG      CBN    CBR    CBJ    .
 RIG      HBN1   CBN    .      .
 RIG      HBN2   CBN    .      .
 RIG      CBJ    CBN    OBK    .
 RIG      OBL    CBJ    .      .
 RIG      OBK    CBJ    .      .
 RIG      NBS    CBP    CBB    .
 RIG      HBS    NBS    .      .
 RIG      CBB    NBS    CBA    .
 RIG      OBC    CBB    .      .
 RIG      CBA    CBB    NAZ    .
 RIG      HBA    CBA    .      .
 RIG      CBD    CBA    CBE    .
 RIG      HBD1   CBD    .      .
 RIG      HBD2   CBD    .      .
 RIG      CBE    CBD    CBG    .
 RIG      CBG    CBE    NBI    .
 RIG      HBG    CBG    .      .
 RIG      NBI    CBG    CBH    .
 RIG      HBI    NBI    .      .
 RIG      CBH    NBI    NBF    .
 RIG      HBH    CBH    .      .
 RIG      NBF    CBH    .      .
 RIG      NAZ    CBA    CAX    .
 RIG      CAU    NAZ    OAV    .
 RIG      OAV    CAU    .      .
 RIG      CAX    NAZ    CAW    .
 RIG      OAY    CAX    .      .
 RIG      CAW    CAX    CAT    .
 RIG      HAW1   CAW    .      .
 RIG      HAW2   CAW    .      .
 RIG      CAT    CAW    NAS    .
 RIG      HAT    CAT    .      .
 RIG      NAS    CAT    CAN    .
 RIG      HAS    NAS    .      .
 RIG      CAN    NAS    CAM    .
 RIG      OAO    CAN    .      .
 RIG      CAM    CAN    CAP    .
 RIG      HAM    CAM    .      .
 RIG      CAP    CAM    CAQ    .
 RIG      HAP1   CAP    .      .
 RIG      HAP2   CAP    .      .
 RIG      CAQ    CAP    CAR    .
 RIG      HAQ1   CAQ    .      .
 RIG      HAQ2   CAQ    .      .
 RIG      CAR    CAQ    NAL    .
 RIG      HAR1   CAR    .      .
 RIG      HAR2   CAR    .      .
 RIG      NAL    CAR    C      .
 RIG      C      NAL    O      .
 RIG      O      C      .      END
 RIG      C      CA     .    ADD
 RIG      NAL    CAM    .    ADD
 RIG      CAT    CAU    .    ADD
 RIG      CBE    NBF    .    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
 RIG      C1B    C0B       single      1.500    0.020
 RIG      H1B1   C1B       single      1.059    0.020
 RIG      H1B2   C1B       single      1.059    0.020
 RIG      H1B3   C1B       single      1.059    0.020
 RIG      O0C    C0B       double      1.220    0.020
 RIG      C0B    NH2       single      1.330    0.020
 RIG      NH2    CZ        single      1.330    0.020
 RIG      HH2    NH2       single      1.010    0.020
 RIG      NH1    CZ        double      1.260    0.020
 RIG      CZ     NE        single      1.330    0.020
 RIG      HNH1   NH1       single      0.954    0.020
 RIG      NE     CD        single      1.450    0.020
 RIG      HE     NE        single      1.010    0.020
 RIG      CD     CG        single      1.524    0.020
 RIG      HDC1   CD        single      1.092    0.020
 RIG      HDC2   CD        single      1.092    0.020
 RIG      CG     CB        single      1.524    0.020
 RIG      HGC1   CG        single      1.092    0.020
 RIG      HGC2   CG        single      1.092    0.020
 RIG      CB     CA        single      1.524    0.020
 RIG      HBC1   CB        single      1.092    0.020
 RIG      HBC2   CB        single      1.092    0.020
 RIG      CA     N         single      1.450    0.020
 RIG      C      CA        single      1.500    0.020
 RIG      HA     CA        single      1.099    0.020
 RIG      N      CBO       single      1.330    0.020
 RIG      H      N         single      1.010    0.020
 RIG      CBO    OBM       double      1.220    0.020
 RIG      CBP    CBO       single      1.500    0.020
 RIG      O      C         double      1.220    0.020
 RIG      C      NAL       single      1.330    0.020
 RIG      NAL    CAR       single      1.455    0.020
 RIG      NAL    CAM       single      1.455    0.020
 RIG      CAR    CAQ       single      1.524    0.020
 RIG      HAR1   CAR       single      1.092    0.020
 RIG      HAR2   CAR       single      1.092    0.020
 RIG      CAQ    CAP       single      1.524    0.020
 RIG      HAQ1   CAQ       single      1.092    0.020
 RIG      HAQ2   CAQ       single      1.092    0.020
 RIG      CAP    CAM       single      1.524    0.020
 RIG      HAP1   CAP       single      1.092    0.020
 RIG      HAP2   CAP       single      1.092    0.020
 RIG      CAM    CAN       single      1.500    0.020
 RIG      HAM    CAM       single      1.099    0.020
 RIG      OAO    CAN       double      1.220    0.020
 RIG      CAN    NAS       single      1.330    0.020
 RIG      NAS    CAT       single      1.450    0.020
 RIG      HAS    NAS       single      1.010    0.020
 RIG      CAT    CAU       single      1.500    0.020
 RIG      CAT    CAW       single      1.524    0.020
 RIG      HAT    CAT       single      1.099    0.020
 RIG      OAV    CAU       double      1.220    0.020
 RIG      CAU    NAZ       single      1.330    0.020
 RIG      CAW    CAX       single      1.510    0.020
 RIG      HAW1   CAW       single      1.092    0.020
 RIG      HAW2   CAW       single      1.092    0.020
 RIG      OAY    CAX       double      1.220    0.020
 RIG      CAX    NAZ       single      1.330    0.020
 RIG      NAZ    CBA       single      1.455    0.020
 RIG      CBD    CBA       single      1.524    0.020
 RIG      CBA    CBB       single      1.500    0.020
 RIG      HBA    CBA       single      1.099    0.020
 RIG      CBE    CBD       single      1.510    0.020
 RIG      HBD1   CBD       single      1.092    0.020
 RIG      HBD2   CBD       single      1.092    0.020
 RIG      CBG    CBE       double      1.387    0.020
 RIG      CBE    NBF       single      1.350    0.020
 RIG      NBI    CBG       single      1.350    0.020
 RIG      HBG    CBG       single      1.083    0.020
 RIG      CBH    NBI       single      1.350    0.020
 RIG      HBI    NBI       single      1.040    0.020
 RIG      NBF    CBH       double      1.350    0.020
 RIG      HBH    CBH       single      1.083    0.020
 RIG      OBC    CBB       double      1.220    0.020
 RIG      CBB    NBS       single      1.330    0.020
 RIG      NBS    CBP       single      1.450    0.020
 RIG      HBS    NBS       single      1.010    0.020
 RIG      CBQ    CBP       single      1.524    0.020
 RIG      HBP    CBP       single      1.099    0.020
 RIG      CBR    CBQ       single      1.524    0.020
 RIG      HBQ1   CBQ       single      1.092    0.020
 RIG      HBQ2   CBQ       single      1.092    0.020
 RIG      CBN    CBR       single      1.524    0.020
 RIG      HBR1   CBR       single      1.092    0.020
 RIG      HBR2   CBR       single      1.092    0.020
 RIG      CBJ    CBN       single      1.510    0.020
 RIG      HBN1   CBN       single      1.092    0.020
 RIG      HBN2   CBN       single      1.092    0.020
 RIG      OBL    CBJ       deloc       1.250    0.020
 RIG      OBK    CBJ       deloc       1.250    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
 RIG      OBM    CBO    N       123.000    3.000
 RIG      OBM    CBO    CBP     120.500    3.000
 RIG      N      CBO    CBP     116.500    3.000
 RIG      CBO    N      H       120.000    3.000
 RIG      CBO    N      CA      121.500    3.000
 RIG      H      N      CA      118.500    3.000
 RIG      N      CA     HA      108.550    3.000
 RIG      N      CA     CB      110.000    3.000
 RIG      N      CA     C       111.600    3.000
 RIG      HA     CA     CB      108.340    3.000
 RIG      HA     CA     C       108.810    3.000
 RIG      CB     CA     C       109.470    3.000
 RIG      CA     CB     HBC1    109.470    3.000
 RIG      CA     CB     HBC2    109.470    3.000
 RIG      CA     CB     CG      111.000    3.000
 RIG      HBC1   CB     HBC2    107.900    3.000
 RIG      HBC1   CB     CG      109.470    3.000
 RIG      HBC2   CB     CG      109.470    3.000
 RIG      CB     CG     HGC1    109.470    3.000
 RIG      CB     CG     HGC2    109.470    3.000
 RIG      CB     CG     CD      111.000    3.000
 RIG      HGC1   CG     HGC2    107.900    3.000
 RIG      HGC1   CG     CD      109.470    3.000
 RIG      HGC2   CG     CD      109.470    3.000
 RIG      CG     CD     HDC1    109.470    3.000
 RIG      CG     CD     HDC2    109.470    3.000
 RIG      CG     CD     NE      112.000    3.000
 RIG      HDC1   CD     HDC2    107.900    3.000
 RIG      HDC1   CD     NE      109.470    3.000
 RIG      HDC2   CD     NE      109.470    3.000
 RIG      CD     NE     HE      118.500    3.000
 RIG      CD     NE     CZ      121.500    3.000
 RIG      HE     NE     CZ      120.000    3.000
 RIG      NE     CZ     NH1     120.000    3.000
 RIG      NE     CZ     NH2     120.000    3.000
 RIG      NH1    CZ     NH2     120.000    3.000
 RIG      CZ     NH1    HNH1    120.000    3.000
 RIG      CZ     NH2    HH2     120.000    3.000
 RIG      CZ     NH2    C0B     120.000    3.000
 RIG      HH2    NH2    C0B     120.000    3.000
 RIG      NH2    C0B    C1B     116.500    3.000
 RIG      NH2    C0B    O0C     123.000    3.000
 RIG      C1B    C0B    O0C     123.000    3.000
 RIG      C0B    C1B    H1B3    109.470    3.000
 RIG      C0B    C1B    H1B2    109.470    3.000
 RIG      C0B    C1B    H1B1    109.470    3.000
 RIG      H1B3   C1B    H1B2    109.470    3.000
 RIG      H1B3   C1B    H1B1    109.470    3.000
 RIG      H1B2   C1B    H1B1    109.470    3.000
 RIG      CBO    CBP    HBP     108.810    3.000
 RIG      CBO    CBP    CBQ     109.470    3.000
 RIG      CBO    CBP    NBS     111.600    3.000
 RIG      HBP    CBP    CBQ     108.340    3.000
 RIG      HBP    CBP    NBS     108.550    3.000
 RIG      CBQ    CBP    NBS     110.000    3.000
 RIG      CBP    CBQ    HBQ1    109.470    3.000
 RIG      CBP    CBQ    HBQ2    109.470    3.000
 RIG      CBP    CBQ    CBR     111.000    3.000
 RIG      HBQ1   CBQ    HBQ2    107.900    3.000
 RIG      HBQ1   CBQ    CBR     109.470    3.000
 RIG      HBQ2   CBQ    CBR     109.470    3.000
 RIG      CBQ    CBR    HBR1    109.470    3.000
 RIG      CBQ    CBR    HBR2    109.470    3.000
 RIG      CBQ    CBR    CBN     111.000    3.000
 RIG      HBR1   CBR    HBR2    107.900    3.000
 RIG      HBR1   CBR    CBN     109.470    3.000
 RIG      HBR2   CBR    CBN     109.470    3.000
 RIG      CBR    CBN    HBN1    109.470    3.000
 RIG      CBR    CBN    HBN2    109.470    3.000
 RIG      CBR    CBN    CBJ     109.470    3.000
 RIG      HBN1   CBN    HBN2    107.900    3.000
 RIG      HBN1   CBN    CBJ     109.470    3.000
 RIG      HBN2   CBN    CBJ     109.470    3.000
 RIG      CBN    CBJ    OBL     118.500    3.000
 RIG      CBN    CBJ    OBK     118.500    3.000
 RIG      OBL    CBJ    OBK     123.000    3.000
 RIG      CBP    NBS    HBS     118.500    3.000
 RIG      CBP    NBS    CBB     121.500    3.000
 RIG      HBS    NBS    CBB     120.000    3.000
 RIG      NBS    CBB    OBC     123.000    3.000
 RIG      NBS    CBB    CBA     116.500    3.000
 RIG      OBC    CBB    CBA     120.500    3.000
 RIG      CBB    CBA    HBA     108.810    3.000
 RIG      CBB    CBA    CBD     109.470    3.000
 RIG      CBB    CBA    NAZ     111.600    3.000
 RIG      HBA    CBA    CBD     108.340    3.000
 RIG      HBA    CBA    NAZ     109.470    3.000
 RIG      CBD    CBA    NAZ     105.000    3.000
 RIG      CBA    CBD    HBD1    109.470    3.000
 RIG      CBA    CBD    HBD2    109.470    3.000
 RIG      CBA    CBD    CBE     109.470    3.000
 RIG      HBD1   CBD    HBD2    107.900    3.000
 RIG      HBD1   CBD    CBE     109.470    3.000
 RIG      HBD2   CBD    CBE     109.470    3.000
 RIG      CBD    CBE    CBG     126.000    3.000
 RIG      CBD    CBE    NBF     126.000    3.000
 RIG      CBG    CBE    NBF     108.000    3.000
 RIG      CBE    CBG    HBG     126.000    3.000
 RIG      CBE    CBG    NBI     108.000    3.000
 RIG      HBG    CBG    NBI     126.000    3.000
 RIG      CBG    NBI    HBI     126.000    3.000
 RIG      CBG    NBI    CBH     108.000    3.000
 RIG      HBI    NBI    CBH     126.000    3.000
 RIG      NBI    CBH    HBH     126.000    3.000
 RIG      NBI    CBH    NBF     108.000    3.000
 RIG      HBH    CBH    NBF     126.000    3.000
 RIG      CBH    NBF    CBE     108.000    3.000
 RIG      CBA    NAZ    CAU     121.000    3.000
 RIG      CBA    NAZ    CAX     121.000    3.000
 RIG      CAU    NAZ    CAX     120.000    3.000
 RIG      NAZ    CAU    OAV     123.000    3.000
 RIG      NAZ    CAU    CAT     116.500    3.000
 RIG      OAV    CAU    CAT     120.500    3.000
 RIG      NAZ    CAX    OAY     123.000    3.000
 RIG      NAZ    CAX    CAW     116.500    3.000
 RIG      OAY    CAX    CAW     120.500    3.000
 RIG      CAX    CAW    HAW1    109.470    3.000
 RIG      CAX    CAW    HAW2    109.470    3.000
 RIG      CAX    CAW    CAT     109.470    3.000
 RIG      HAW1   CAW    HAW2    107.900    3.000
 RIG      HAW1   CAW    CAT     109.470    3.000
 RIG      HAW2   CAW    CAT     109.470    3.000
 RIG      CAW    CAT    HAT     108.340    3.000
 RIG      CAW    CAT    NAS     110.000    3.000
 RIG      CAW    CAT    CAU     109.470    3.000
 RIG      HAT    CAT    NAS     108.550    3.000
 RIG      HAT    CAT    CAU     108.810    3.000
 RIG      NAS    CAT    CAU     111.600    3.000
 RIG      CAT    NAS    HAS     118.500    3.000
 RIG      CAT    NAS    CAN     121.500    3.000
 RIG      HAS    NAS    CAN     120.000    3.000
 RIG      NAS    CAN    OAO     123.000    3.000
 RIG      NAS    CAN    CAM     116.500    3.000
 RIG      OAO    CAN    CAM     120.500    3.000
 RIG      CAN    CAM    HAM     108.810    3.000
 RIG      CAN    CAM    CAP     109.470    3.000
 RIG      CAN    CAM    NAL     111.600    3.000
 RIG      HAM    CAM    CAP     108.340    3.000
 RIG      HAM    CAM    NAL     109.470    3.000
 RIG      CAP    CAM    NAL     105.000    3.000
 RIG      CAM    CAP    HAP1    109.470    3.000
 RIG      CAM    CAP    HAP2    109.470    3.000
 RIG      CAM    CAP    CAQ     111.000    3.000
 RIG      HAP1   CAP    HAP2    107.900    3.000
 RIG      HAP1   CAP    CAQ     109.470    3.000
 RIG      HAP2   CAP    CAQ     109.470    3.000
 RIG      CAP    CAQ    HAQ1    109.470    3.000
 RIG      CAP    CAQ    HAQ2    109.470    3.000
 RIG      CAP    CAQ    CAR     111.000    3.000
 RIG      HAQ1   CAQ    HAQ2    107.900    3.000
 RIG      HAQ1   CAQ    CAR     109.470    3.000
 RIG      HAQ2   CAQ    CAR     109.470    3.000
 RIG      CAQ    CAR    HAR1    109.470    3.000
 RIG      CAQ    CAR    HAR2    109.470    3.000
 RIG      CAQ    CAR    NAL     105.000    3.000
 RIG      HAR1   CAR    HAR2    107.900    3.000
 RIG      HAR1   CAR    NAL     109.470    3.000
 RIG      HAR2   CAR    NAL     109.470    3.000
 RIG      CAR    NAL    C       127.000    3.000
 RIG      CAR    NAL    CAM     112.000    3.000
 RIG      C      NAL    CAM     121.000    3.000
 RIG      NAL    C      O       123.000    3.000
 RIG      NAL    C      CA      116.500    3.000
 RIG      O      C      CA      120.500    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
 RIG      CONST_1  OBM    CBO    N      CA         0.000    0.000   0
 RIG      var_1    CBO    N      CA     CB       -71.482   20.000   3
 RIG      var_2    N      CA     CB     CG       -64.748   20.000   3
 RIG      var_3    CA     CB     CG     CD       179.951   20.000   3
 RIG      var_4    CB     CG     CD     NE       179.987   20.000   3
 RIG      var_5    CG     CD     NE     CZ       179.984   20.000   3
 RIG      CONST_2  CD     NE     CZ     NH2      180.000    0.000   0
 RIG      CONST_3  NE     CZ     NH1    HNH1       0.000    0.000   0
 RIG      CONST_4  NE     CZ     NH2    C0B      180.000    0.000   0
 RIG      CONST_5  CZ     NH2    C0B    O0C        0.000    0.000   0
 RIG      var_6    NH2    C0B    C1B    H1B1     179.973   20.000   1
 RIG      var_7    OBM    CBO    CBP    NBS      -47.611   20.000   3
 RIG      var_8    CBO    CBP    CBQ    CBR      175.008   20.000   3
 RIG      var_9    CBP    CBQ    CBR    CBN      179.994   20.000   3
 RIG      var_10   CBQ    CBR    CBN    CBJ      179.996   20.000   3
 RIG      var_11   CBR    CBN    CBJ    OBK       -0.011   20.000   3
 RIG      var_12   CBO    CBP    NBS    CBB     -132.509   20.000   3
 RIG      CONST_6  CBP    NBS    CBB    CBA      180.000    0.000   0
 RIG      var_13   NBS    CBB    CBA    NAZ      -71.089   20.000   3
 RIG      var_14   CBB    CBA    CBD    CBE      -65.742   20.000   3
 RIG      var_15   CBA    CBD    CBE    CBG      123.309   20.000   2
 RIG      CONST_7  CBD    CBE    NBF    CBH      180.000    0.000   0
 RIG      CONST_8  CBD    CBE    CBG    NBI      180.000    0.000   0
 RIG      CONST_9  CBE    CBG    NBI    CBH        0.000    0.000   0
 RIG      CONST_10 CBG    NBI    CBH    NBF        0.000    0.000   0
 RIG      CONST_11 NBI    CBH    NBF    CBE        0.000    0.000   0
 RIG      var_16   CBB    CBA    NAZ    CAX      161.963   20.000   3
 RIG      CONST_12 CBA    NAZ    CAU    OAV        0.000    0.000   0
 RIG      CONST_13 CBA    NAZ    CAX    CAW      180.000    0.000   0
 RIG      var_17   NAZ    CAX    CAW    CAT        0.000   20.000   3
 RIG      var_18   CAX    CAW    CAT    NAS      120.000   20.000   3
 RIG      var_19   CAW    CAT    CAU    NAZ        0.000   20.000   3
 RIG      var_20   CAW    CAT    NAS    CAN      147.547   20.000   3
 RIG      CONST_14 CAT    NAS    CAN    CAM      180.000    0.000   0
 RIG      var_21   NAS    CAN    CAM    CAP      144.398   20.000   3
 RIG      var_22   CAN    CAM    CAP    CAQ      120.000   20.000   3
 RIG      var_23   CAM    CAP    CAQ    CAR       30.000   20.000   3
 RIG      var_24   CAP    CAQ    CAR    NAL      -60.000   20.000   3
 RIG      var_25   CAQ    CAR    NAL    C       -120.000   20.000   1
 RIG      var_26   CAR    NAL    CAM    CAN     -150.000   20.000   3
 RIG      CONST_15 CAR    NAL    C      O        180.000    0.000   0
 RIG      var_27   NAL    C      CA     N        175.908   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
 RIG      chir_01  CA     C      N      CB        negativ
 RIG      chir_02  CAM    NAL    CAP    CAN       positiv
 RIG      chir_03  CAT    NAS    CAU    CAW       positiv
 RIG      chir_04  CBA    NAZ    CBB    CBD       positiv
 RIG      chir_05  CBP    CBO    CBQ    NBS       positiv
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
 RIG      plan-1    C         0.020
 RIG      plan-1    O         0.020
 RIG      plan-1    CA        0.020
 RIG      plan-1    NAL       0.020
 RIG      plan-2    N         0.020
 RIG      plan-2    CA        0.020
 RIG      plan-2    CBO       0.020
 RIG      plan-2    H         0.020
 RIG      plan-3    NE        0.020
 RIG      plan-3    CD        0.020
 RIG      plan-3    CZ        0.020
 RIG      plan-3    HE        0.020
 RIG      plan-4    CZ        0.020
 RIG      plan-4    NE        0.020
 RIG      plan-4    NH1       0.020
 RIG      plan-4    NH2       0.020
 RIG      plan-4    HNH1      0.020
 RIG      plan-4    HE        0.020
 RIG      plan-4    HH2       0.020
 RIG      plan-5    C0B       0.020
 RIG      plan-5    O0C       0.020
 RIG      plan-5    C1B       0.020
 RIG      plan-5    NH2       0.020
 RIG      plan-5    HH2       0.020
 RIG      plan-6    NH2       0.020
 RIG      plan-6    CZ        0.020
 RIG      plan-6    C0B       0.020
 RIG      plan-6    HH2       0.020
 RIG      plan-7    NAL       0.020
 RIG      plan-7    C         0.020
 RIG      plan-7    CAM       0.020
 RIG      plan-7    CAR       0.020
 RIG      plan-8    CAN       0.020
 RIG      plan-8    CAM       0.020
 RIG      plan-8    OAO       0.020
 RIG      plan-8    NAS       0.020
 RIG      plan-8    HAS       0.020
 RIG      plan-9    NAS       0.020
 RIG      plan-9    CAN       0.020
 RIG      plan-9    CAT       0.020
 RIG      plan-9    HAS       0.020
 RIG      plan-10   CAU       0.020
 RIG      plan-10   CAT       0.020
 RIG      plan-10   OAV       0.020
 RIG      plan-10   NAZ       0.020
 RIG      plan-11   CAX       0.020
 RIG      plan-11   CAW       0.020
 RIG      plan-11   OAY       0.020
 RIG      plan-11   NAZ       0.020
 RIG      plan-12   NAZ       0.020
 RIG      plan-12   CAU       0.020
 RIG      plan-12   CAX       0.020
 RIG      plan-12   CBA       0.020
 RIG      plan-13   CBB       0.020
 RIG      plan-13   CBA       0.020
 RIG      plan-13   OBC       0.020
 RIG      plan-13   NBS       0.020
 RIG      plan-13   HBS       0.020
 RIG      plan-14   CBE       0.020
 RIG      plan-14   CBD       0.020
 RIG      plan-14   NBF       0.020
 RIG      plan-14   CBG       0.020
 RIG      plan-14   CBH       0.020
 RIG      plan-14   NBI       0.020
 RIG      plan-14   HBG       0.020
 RIG      plan-14   HBH       0.020
 RIG      plan-14   HBI       0.020
 RIG      plan-15   CBJ       0.020
 RIG      plan-15   OBK       0.020
 RIG      plan-15   OBL       0.020
 RIG      plan-15   CBN       0.020
 RIG      plan-16   CBO       0.020
 RIG      plan-16   N         0.020
 RIG      plan-16   OBM       0.020
 RIG      plan-16   CBP       0.020
 RIG      plan-16   H         0.020
 RIG      plan-17   NBS       0.020
 RIG      plan-17   CBB       0.020
 RIG      plan-17   CBP       0.020
 RIG      plan-17   HBS       0.020
# ------------------------------------------------------
