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
CIQ      CIQ '2-cyclohexyl-6-methoxy-N-[1-(1-methy' non-polymer        84  37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIQ
#
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
 CIQ           CAC    C    CH3       0.000      0.000    0.000    0.000
 CIQ           HAC    H    H         0.000      0.003    0.912   -0.539
 CIQ           HACA   H    H         0.000     -0.216    0.195    1.019
 CIQ           HACB   H    H         0.000      0.953   -0.457   -0.076
 CIQ           CBG    C    CH1       0.000     -1.064   -0.934   -0.580
 CIQ           HBG    H    H         0.000     -1.066   -1.880   -0.020
 CIQ           CAB    C    CH3       0.000     -0.750   -1.213   -2.051
 CIQ           HABB   H    H         0.000      0.202   -1.671   -2.130
 CIQ           HABA   H    H         0.000     -1.486   -1.860   -2.454
 CIQ           HAB    H    H         0.000     -0.748   -0.302   -2.592
 CIQ           NBK    N    NT        0.000     -2.384   -0.299   -0.474
 CIQ           CAT    C    CH2       0.000     -2.720   -0.016    0.928
 CIQ           HATA   H    H         0.000     -1.918    0.571    1.381
 CIQ           HAT    H    H         0.000     -2.834   -0.956    1.471
 CIQ           CAU    C    CH2       0.000     -3.419   -1.124   -1.111
 CIQ           HAU    H    H         0.000     -3.529   -2.059   -0.559
 CIQ           HAUA   H    H         0.000     -3.125   -1.343   -2.140
 CIQ           CAP    C    CH2       0.000     -4.749   -0.368   -1.110
 CIQ           HAP    H    H         0.000     -5.521   -0.988   -1.570
 CIQ           HAPA   H    H         0.000     -4.642    0.560   -1.676
 CIQ           CBH    C    CH1       0.000     -5.145   -0.045    0.334
 CIQ           HBH    H    H         0.000     -5.292   -0.980    0.893
 CIQ           CAO    C    CH2       0.000     -4.030    0.774    0.991
 CIQ           HAOA   H    H         0.000     -4.288    0.972    2.033
 CIQ           HAO    H    H         0.000     -3.912    1.721    0.460
 CIQ           NAX    N    NH1       0.000     -6.389    0.729    0.339
 CIQ           HNAX   H    H         0.000     -6.355    1.738    0.373
 CIQ           C6     C    CR6       0.000     -7.605    0.081    0.297
 CIQ           N1     N    NRD6      0.000     -7.671   -1.244    0.252
 CIQ           C5     C    CR66      0.000     -8.818    0.811    0.301
 CIQ           C4     C    CR66      0.000    -10.035    0.086    0.257
 CIQ           N3     N    NRD6      0.000     -9.985   -1.255    0.214
 CIQ           C2     C    CR6       0.000     -8.831   -1.877    0.211
 CIQ           CBI    C    CH1       0.000     -8.826   -3.384    0.162
 CIQ           HBI    H    H         0.000     -7.789   -3.748    0.167
 CIQ           CAM    C    CH2       0.000     -9.526   -3.854   -1.116
 CIQ           HAM    H    H         0.000     -8.999   -3.458   -1.986
 CIQ           HAMA   H    H         0.000    -10.556   -3.492   -1.121
 CIQ           CAG    C    CH2       0.000     -9.521   -5.383   -1.167
 CIQ           HAGA   H    H         0.000     -8.490   -5.743   -1.163
 CIQ           HAG    H    H         0.000    -10.018   -5.718   -2.079
 CIQ           CAN    C    CH2       0.000     -9.566   -3.937    1.381
 CIQ           HAN    H    H         0.000    -10.597   -3.575    1.377
 CIQ           HANA   H    H         0.000     -9.068   -3.601    2.293
 CIQ           CAH    C    CH2       0.000     -9.561   -5.467    1.330
 CIQ           HAH    H    H         0.000    -10.088   -5.862    2.201
 CIQ           HAHA   H    H         0.000     -8.530   -5.828    1.335
 CIQ           CAF    C    CH2       0.000    -10.261   -5.936    0.053
 CIQ           HAFA   H    H         0.000    -11.291   -5.574    0.049
 CIQ           HAF    H    H         0.000    -10.259   -7.027    0.017
 CIQ           CAE    C    CR16      0.000     -8.840    2.210    0.347
 CIQ           HAE    H    H         0.000     -7.913    2.768    0.380
 CIQ           CBA    C    CR6       0.000    -10.037    2.868    0.349
 CIQ           OAY    O    O2        0.000    -10.057    4.226    0.393
 CIQ           CAA    C    CH3       0.000     -8.795    4.894    0.436
 CIQ           HAAB   H    H         0.000     -8.263    4.590    1.301
 CIQ           HAAA   H    H         0.000     -8.234    4.646   -0.427
 CIQ           HAA    H    H         0.000     -8.949    5.941    0.467
 CIQ           CBB    C    CR6       0.000    -11.245    2.157    0.305
 CIQ           CAD    C    CR16      0.000    -11.251    0.781    0.259
 CIQ           HAD    H    H         0.000    -12.188    0.240    0.225
 CIQ           OAZ    O    O2        0.000    -12.423    2.834    0.308
 CIQ           CAL    C    CH2       0.000    -13.620    2.054    0.264
 CIQ           HAL    H    H         0.000    -13.657    1.395    1.134
 CIQ           HALA   H    H         0.000    -13.628    1.452   -0.648
 CIQ           CAK    C    CH2       0.000    -14.835    2.983    0.274
 CIQ           HAK    H    H         0.000    -14.796    3.642   -0.596
 CIQ           HAKA   H    H         0.000    -14.825    3.585    1.185
 CIQ           CAS    C    CH2       0.000    -16.116    2.148    0.226
 CIQ           HAS    H    H         0.000    -16.153    1.489    1.096
 CIQ           HASA   H    H         0.000    -16.124    1.547   -0.686
 CIQ           NBJ    N    NT        0.000    -17.283    3.040    0.236
 CIQ           CAR    C    CH2       0.000    -17.432    3.733   -1.062
 CIQ           HAR    H    H         0.000    -16.991    3.141   -1.867
 CIQ           HARA   H    H         0.000    -16.956    4.715   -1.031
 CIQ           CAJ    C    CH2       0.000    -18.942    3.900   -1.314
 CIQ           HAJA   H    H         0.000    -19.253    3.397   -2.232
 CIQ           HAJ    H    H         0.000    -19.226    4.953   -1.363
 CIQ           CAQ    C    CH2       0.000    -18.539    2.271    0.432
 CIQ           HAQ    H    H         0.000    -18.732    2.047    1.483
 CIQ           HAQA   H    H         0.000    -18.556    1.345   -0.147
 CIQ           CAI    C    CH2       0.000    -19.630    3.235   -0.101
 CIQ           HAIA   H    H         0.000    -19.906    4.000    0.627
 CIQ           HAI    H    H         0.000    -20.528    2.709   -0.433
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
 CIQ      CAC    n/a    CBG    START
 CIQ      HAC    CAC    .      .
 CIQ      HACA   CAC    .      .
 CIQ      HACB   CAC    .      .
 CIQ      CBG    CAC    NBK    .
 CIQ      HBG    CBG    .      .
 CIQ      CAB    CBG    HAB    .
 CIQ      HABB   CAB    .      .
 CIQ      HABA   CAB    .      .
 CIQ      HAB    CAB    .      .
 CIQ      NBK    CBG    CAU    .
 CIQ      CAT    NBK    HAT    .
 CIQ      HATA   CAT    .      .
 CIQ      HAT    CAT    .      .
 CIQ      CAU    NBK    CAP    .
 CIQ      HAU    CAU    .      .
 CIQ      HAUA   CAU    .      .
 CIQ      CAP    CAU    CBH    .
 CIQ      HAP    CAP    .      .
 CIQ      HAPA   CAP    .      .
 CIQ      CBH    CAP    NAX    .
 CIQ      HBH    CBH    .      .
 CIQ      CAO    CBH    HAO    .
 CIQ      HAOA   CAO    .      .
 CIQ      HAO    CAO    .      .
 CIQ      NAX    CBH    C6     .
 CIQ      HNAX   NAX    .      .
 CIQ      C6     NAX    C5     .
 CIQ      N1     C6     .      .
 CIQ      C5     C6     CAE    .
 CIQ      C4     C5     N3     .
 CIQ      N3     C4     C2     .
 CIQ      C2     N3     CBI    .
 CIQ      CBI    C2     CAN    .
 CIQ      HBI    CBI    .      .
 CIQ      CAM    CBI    CAG    .
 CIQ      HAM    CAM    .      .
 CIQ      HAMA   CAM    .      .
 CIQ      CAG    CAM    HAG    .
 CIQ      HAGA   CAG    .      .
 CIQ      HAG    CAG    .      .
 CIQ      CAN    CBI    CAH    .
 CIQ      HAN    CAN    .      .
 CIQ      HANA   CAN    .      .
 CIQ      CAH    CAN    CAF    .
 CIQ      HAH    CAH    .      .
 CIQ      HAHA   CAH    .      .
 CIQ      CAF    CAH    HAF    .
 CIQ      HAFA   CAF    .      .
 CIQ      HAF    CAF    .      .
 CIQ      CAE    C5     CBA    .
 CIQ      HAE    CAE    .      .
 CIQ      CBA    CAE    CBB    .
 CIQ      OAY    CBA    CAA    .
 CIQ      CAA    OAY    HAA    .
 CIQ      HAAB   CAA    .      .
 CIQ      HAAA   CAA    .      .
 CIQ      HAA    CAA    .      .
 CIQ      CBB    CBA    OAZ    .
 CIQ      CAD    CBB    HAD    .
 CIQ      HAD    CAD    .      .
 CIQ      OAZ    CBB    CAL    .
 CIQ      CAL    OAZ    CAK    .
 CIQ      HAL    CAL    .      .
 CIQ      HALA   CAL    .      .
 CIQ      CAK    CAL    CAS    .
 CIQ      HAK    CAK    .      .
 CIQ      HAKA   CAK    .      .
 CIQ      CAS    CAK    NBJ    .
 CIQ      HAS    CAS    .      .
 CIQ      HASA   CAS    .      .
 CIQ      NBJ    CAS    CAQ    .
 CIQ      CAR    NBJ    CAJ    .
 CIQ      HAR    CAR    .      .
 CIQ      HARA   CAR    .      .
 CIQ      CAJ    CAR    HAJ    .
 CIQ      HAJA   CAJ    .      .
 CIQ      HAJ    CAJ    .      .
 CIQ      CAQ    NBJ    CAI    .
 CIQ      HAQ    CAQ    .      .
 CIQ      HAQA   CAQ    .      .
 CIQ      CAI    CAQ    HAI    .
 CIQ      HAIA   CAI    .      .
 CIQ      HAI    CAI    .      END
 CIQ      N1     C2     .    ADD
 CIQ      C4     CAD    .    ADD
 CIQ      CAF    CAG    .    ADD
 CIQ      CAI    CAJ    .    ADD
 CIQ      CAO    CAT    .    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
 CIQ      N1     C2        double      1.350    0.020
 CIQ      N1     C6        single      1.350    0.020
 CIQ      C2     N3        single      1.350    0.020
 CIQ      CBI    C2        single      1.480    0.020
 CIQ      N3     C4        double      1.350    0.020
 CIQ      C4     C5        single      1.490    0.020
 CIQ      C4     CAD       single      1.390    0.020
 CIQ      C5     C6        double      1.490    0.020
 CIQ      CAE    C5        single      1.390    0.020
 CIQ      C6     NAX       single      1.350    0.020
 CIQ      CAA    OAY       single      1.426    0.020
 CIQ      CAB    CBG       single      1.524    0.020
 CIQ      CBG    CAC       single      1.524    0.020
 CIQ      CAD    CBB       double      1.390    0.020
 CIQ      CBA    CAE       double      1.390    0.020
 CIQ      CAF    CAG       single      1.524    0.020
 CIQ      CAF    CAH       single      1.524    0.020
 CIQ      CAG    CAM       single      1.524    0.020
 CIQ      CAH    CAN       single      1.524    0.020
 CIQ      CAI    CAJ       single      1.524    0.020
 CIQ      CAI    CAQ       single      1.524    0.020
 CIQ      CAJ    CAR       single      1.524    0.020
 CIQ      CAK    CAL       single      1.524    0.020
 CIQ      CAS    CAK       single      1.524    0.020
 CIQ      CAL    OAZ       single      1.426    0.020
 CIQ      CAM    CBI       single      1.524    0.020
 CIQ      CAN    CBI       single      1.524    0.020
 CIQ      CAO    CAT       single      1.524    0.020
 CIQ      CAO    CBH       single      1.524    0.020
 CIQ      CAP    CAU       single      1.524    0.020
 CIQ      CBH    CAP       single      1.524    0.020
 CIQ      CAQ    NBJ       single      1.469    0.020
 CIQ      CAR    NBJ       single      1.469    0.020
 CIQ      NBJ    CAS       single      1.469    0.020
 CIQ      CAT    NBK       single      1.469    0.020
 CIQ      CAU    NBK       single      1.469    0.020
 CIQ      NAX    CBH       single      1.450    0.020
 CIQ      OAY    CBA       single      1.370    0.020
 CIQ      OAZ    CBB       single      1.370    0.020
 CIQ      CBB    CBA       single      1.487    0.020
 CIQ      NBK    CBG       single      1.469    0.020
 CIQ      HAA    CAA       single      1.059    0.020
 CIQ      HAAA   CAA       single      1.059    0.020
 CIQ      HAAB   CAA       single      1.059    0.020
 CIQ      HAB    CAB       single      1.059    0.020
 CIQ      HABA   CAB       single      1.059    0.020
 CIQ      HABB   CAB       single      1.059    0.020
 CIQ      HAC    CAC       single      1.059    0.020
 CIQ      HACA   CAC       single      1.059    0.020
 CIQ      HACB   CAC       single      1.059    0.020
 CIQ      HAD    CAD       single      1.083    0.020
 CIQ      HAE    CAE       single      1.083    0.020
 CIQ      HAF    CAF       single      1.092    0.020
 CIQ      HAFA   CAF       single      1.092    0.020
 CIQ      HAG    CAG       single      1.092    0.020
 CIQ      HAGA   CAG       single      1.092    0.020
 CIQ      HAH    CAH       single      1.092    0.020
 CIQ      HAHA   CAH       single      1.092    0.020
 CIQ      HAI    CAI       single      1.092    0.020
 CIQ      HAIA   CAI       single      1.092    0.020
 CIQ      HAJ    CAJ       single      1.092    0.020
 CIQ      HAJA   CAJ       single      1.092    0.020
 CIQ      HAK    CAK       single      1.092    0.020
 CIQ      HAKA   CAK       single      1.092    0.020
 CIQ      HAL    CAL       single      1.092    0.020
 CIQ      HALA   CAL       single      1.092    0.020
 CIQ      HAM    CAM       single      1.092    0.020
 CIQ      HAMA   CAM       single      1.092    0.020
 CIQ      HAN    CAN       single      1.092    0.020
 CIQ      HANA   CAN       single      1.092    0.020
 CIQ      HAO    CAO       single      1.092    0.020
 CIQ      HAOA   CAO       single      1.092    0.020
 CIQ      HAP    CAP       single      1.092    0.020
 CIQ      HAPA   CAP       single      1.092    0.020
 CIQ      HAQ    CAQ       single      1.092    0.020
 CIQ      HAQA   CAQ       single      1.092    0.020
 CIQ      HAR    CAR       single      1.092    0.020
 CIQ      HARA   CAR       single      1.092    0.020
 CIQ      HAS    CAS       single      1.092    0.020
 CIQ      HASA   CAS       single      1.092    0.020
 CIQ      HAT    CAT       single      1.092    0.020
 CIQ      HATA   CAT       single      1.092    0.020
 CIQ      HAU    CAU       single      1.092    0.020
 CIQ      HAUA   CAU       single      1.092    0.020
 CIQ      HNAX   NAX       single      1.010    0.020
 CIQ      HBG    CBG       single      1.099    0.020
 CIQ      HBH    CBH       single      1.099    0.020
 CIQ      HBI    CBI       single      1.099    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
 CIQ      HAC    CAC    HACA    109.470    3.000
 CIQ      HAC    CAC    HACB    109.470    3.000
 CIQ      HACA   CAC    HACB    109.470    3.000
 CIQ      HAC    CAC    CBG     109.470    3.000
 CIQ      HACA   CAC    CBG     109.470    3.000
 CIQ      HACB   CAC    CBG     109.470    3.000
 CIQ      CAC    CBG    HBG     108.340    3.000
 CIQ      CAC    CBG    CAB     111.000    3.000
 CIQ      CAC    CBG    NBK     109.500    3.000
 CIQ      HBG    CBG    CAB     108.340    3.000
 CIQ      HBG    CBG    NBK     109.500    3.000
 CIQ      CAB    CBG    NBK     109.500    3.000
 CIQ      CBG    CAB    HABB    109.470    3.000
 CIQ      CBG    CAB    HABA    109.470    3.000
 CIQ      CBG    CAB    HAB     109.470    3.000
 CIQ      HABB   CAB    HABA    109.470    3.000
 CIQ      HABB   CAB    HAB     109.470    3.000
 CIQ      HABA   CAB    HAB     109.470    3.000
 CIQ      CBG    NBK    CAT     109.470    3.000
 CIQ      CBG    NBK    CAU     109.470    3.000
 CIQ      CAT    NBK    CAU     109.470    3.000
 CIQ      NBK    CAT    HATA    109.470    3.000
 CIQ      NBK    CAT    HAT     109.470    3.000
 CIQ      NBK    CAT    CAO     109.470    3.000
 CIQ      HATA   CAT    HAT     107.900    3.000
 CIQ      HATA   CAT    CAO     109.470    3.000
 CIQ      HAT    CAT    CAO     109.470    3.000
 CIQ      NBK    CAU    HAU     109.470    3.000
 CIQ      NBK    CAU    HAUA    109.470    3.000
 CIQ      NBK    CAU    CAP     109.470    3.000
 CIQ      HAU    CAU    HAUA    107.900    3.000
 CIQ      HAU    CAU    CAP     109.470    3.000
 CIQ      HAUA   CAU    CAP     109.470    3.000
 CIQ      CAU    CAP    HAP     109.470    3.000
 CIQ      CAU    CAP    HAPA    109.470    3.000
 CIQ      CAU    CAP    CBH     111.000    3.000
 CIQ      HAP    CAP    HAPA    107.900    3.000
 CIQ      HAP    CAP    CBH     109.470    3.000
 CIQ      HAPA   CAP    CBH     109.470    3.000
 CIQ      CAP    CBH    HBH     108.340    3.000
 CIQ      CAP    CBH    CAO     109.470    3.000
 CIQ      CAP    CBH    NAX     110.000    3.000
 CIQ      HBH    CBH    CAO     108.340    3.000
 CIQ      HBH    CBH    NAX     108.550    3.000
 CIQ      CAO    CBH    NAX     110.000    3.000
 CIQ      CBH    CAO    HAOA    109.470    3.000
 CIQ      CBH    CAO    HAO     109.470    3.000
 CIQ      CBH    CAO    CAT     111.000    3.000
 CIQ      HAOA   CAO    HAO     107.900    3.000
 CIQ      HAOA   CAO    CAT     109.470    3.000
 CIQ      HAO    CAO    CAT     109.470    3.000
 CIQ      CBH    NAX    HNAX    118.500    3.000
 CIQ      CBH    NAX    C6      120.000    3.000
 CIQ      HNAX   NAX    C6      120.000    3.000
 CIQ      NAX    C6     N1      120.000    3.000
 CIQ      NAX    C6     C5      120.000    3.000
 CIQ      N1     C6     C5      120.000    3.000
 CIQ      C6     N1     C2      120.000    3.000
 CIQ      C6     C5     C4      120.000    3.000
 CIQ      C6     C5     CAE     120.000    3.000
 CIQ      C4     C5     CAE     120.000    3.000
 CIQ      C5     C4     N3      120.000    3.000
 CIQ      C5     C4     CAD     120.000    3.000
 CIQ      N3     C4     CAD     120.000    3.000
 CIQ      C4     N3     C2      120.000    3.000
 CIQ      N3     C2     CBI     120.000    3.000
 CIQ      N3     C2     N1      120.000    3.000
 CIQ      CBI    C2     N1      120.000    3.000
 CIQ      C2     CBI    HBI     109.470    3.000
 CIQ      C2     CBI    CAM     109.470    3.000
 CIQ      C2     CBI    CAN     109.470    3.000
 CIQ      HBI    CBI    CAM     108.340    3.000
 CIQ      HBI    CBI    CAN     108.340    3.000
 CIQ      CAM    CBI    CAN     109.470    3.000
 CIQ      CBI    CAM    HAM     109.470    3.000
 CIQ      CBI    CAM    HAMA    109.470    3.000
 CIQ      CBI    CAM    CAG     111.000    3.000
 CIQ      HAM    CAM    HAMA    107.900    3.000
 CIQ      HAM    CAM    CAG     109.470    3.000
 CIQ      HAMA   CAM    CAG     109.470    3.000
 CIQ      CAM    CAG    HAGA    109.470    3.000
 CIQ      CAM    CAG    HAG     109.470    3.000
 CIQ      CAM    CAG    CAF     111.000    3.000
 CIQ      HAGA   CAG    HAG     107.900    3.000
 CIQ      HAGA   CAG    CAF     109.470    3.000
 CIQ      HAG    CAG    CAF     109.470    3.000
 CIQ      CBI    CAN    HAN     109.470    3.000
 CIQ      CBI    CAN    HANA    109.470    3.000
 CIQ      CBI    CAN    CAH     111.000    3.000
 CIQ      HAN    CAN    HANA    107.900    3.000
 CIQ      HAN    CAN    CAH     109.470    3.000
 CIQ      HANA   CAN    CAH     109.470    3.000
 CIQ      CAN    CAH    HAH     109.470    3.000
 CIQ      CAN    CAH    HAHA    109.470    3.000
 CIQ      CAN    CAH    CAF     111.000    3.000
 CIQ      HAH    CAH    HAHA    107.900    3.000
 CIQ      HAH    CAH    CAF     109.470    3.000
 CIQ      HAHA   CAH    CAF     109.470    3.000
 CIQ      CAH    CAF    HAFA    109.470    3.000
 CIQ      CAH    CAF    HAF     109.470    3.000
 CIQ      CAH    CAF    CAG     111.000    3.000
 CIQ      HAFA   CAF    HAF     107.900    3.000
 CIQ      HAFA   CAF    CAG     109.470    3.000
 CIQ      HAF    CAF    CAG     109.470    3.000
 CIQ      C5     CAE    HAE     120.000    3.000
 CIQ      C5     CAE    CBA     120.000    3.000
 CIQ      HAE    CAE    CBA     120.000    3.000
 CIQ      CAE    CBA    OAY     120.000    3.000
 CIQ      CAE    CBA    CBB     120.000    3.000
 CIQ      OAY    CBA    CBB     120.000    3.000
 CIQ      CBA    OAY    CAA     120.000    3.000
 CIQ      OAY    CAA    HAAB    109.470    3.000
 CIQ      OAY    CAA    HAAA    109.470    3.000
 CIQ      OAY    CAA    HAA     109.470    3.000
 CIQ      HAAB   CAA    HAAA    109.470    3.000
 CIQ      HAAB   CAA    HAA     109.470    3.000
 CIQ      HAAA   CAA    HAA     109.470    3.000
 CIQ      CBA    CBB    CAD     120.000    3.000
 CIQ      CBA    CBB    OAZ     120.000    3.000
 CIQ      CAD    CBB    OAZ     120.000    3.000
 CIQ      CBB    CAD    HAD     120.000    3.000
 CIQ      CBB    CAD    C4      120.000    3.000
 CIQ      HAD    CAD    C4      120.000    3.000
 CIQ      CBB    OAZ    CAL     120.000    3.000
 CIQ      OAZ    CAL    HAL     109.470    3.000
 CIQ      OAZ    CAL    HALA    109.470    3.000
 CIQ      OAZ    CAL    CAK     109.470    3.000
 CIQ      HAL    CAL    HALA    107.900    3.000
 CIQ      HAL    CAL    CAK     109.470    3.000
 CIQ      HALA   CAL    CAK     109.470    3.000
 CIQ      CAL    CAK    HAK     109.470    3.000
 CIQ      CAL    CAK    HAKA    109.470    3.000
 CIQ      CAL    CAK    CAS     111.000    3.000
 CIQ      HAK    CAK    HAKA    107.900    3.000
 CIQ      HAK    CAK    CAS     109.470    3.000
 CIQ      HAKA   CAK    CAS     109.470    3.000
 CIQ      CAK    CAS    HAS     109.470    3.000
 CIQ      CAK    CAS    HASA    109.470    3.000
 CIQ      CAK    CAS    NBJ     109.470    3.000
 CIQ      HAS    CAS    HASA    107.900    3.000
 CIQ      HAS    CAS    NBJ     109.470    3.000
 CIQ      HASA   CAS    NBJ     109.470    3.000
 CIQ      CAS    NBJ    CAR     109.470    3.000
 CIQ      CAS    NBJ    CAQ     109.470    3.000
 CIQ      CAR    NBJ    CAQ     109.470    3.000
 CIQ      NBJ    CAR    HAR     109.470    3.000
 CIQ      NBJ    CAR    HARA    109.470    3.000
 CIQ      NBJ    CAR    CAJ     109.470    3.000
 CIQ      HAR    CAR    HARA    107.900    3.000
 CIQ      HAR    CAR    CAJ     109.470    3.000
 CIQ      HARA   CAR    CAJ     109.470    3.000
 CIQ      CAR    CAJ    HAJA    109.470    3.000
 CIQ      CAR    CAJ    HAJ     109.470    3.000
 CIQ      CAR    CAJ    CAI     111.000    3.000
 CIQ      HAJA   CAJ    HAJ     107.900    3.000
 CIQ      HAJA   CAJ    CAI     109.470    3.000
 CIQ      HAJ    CAJ    CAI     109.470    3.000
 CIQ      NBJ    CAQ    HAQ     109.470    3.000
 CIQ      NBJ    CAQ    HAQA    109.470    3.000
 CIQ      NBJ    CAQ    CAI     109.470    3.000
 CIQ      HAQ    CAQ    HAQA    107.900    3.000
 CIQ      HAQ    CAQ    CAI     109.470    3.000
 CIQ      HAQA   CAQ    CAI     109.470    3.000
 CIQ      CAQ    CAI    HAIA    109.470    3.000
 CIQ      CAQ    CAI    HAI     109.470    3.000
 CIQ      CAQ    CAI    CAJ     111.000    3.000
 CIQ      HAIA   CAI    HAI     107.900    3.000
 CIQ      HAIA   CAI    CAJ     109.470    3.000
 CIQ      HAI    CAI    CAJ     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
 CIQ      var_1    HACB   CAC    CBG    NBK     -179.988   20.000   3
 CIQ      var_2    CAC    CBG    CAB    HAB      -60.003   20.000   3
 CIQ      var_3    CAC    CBG    NBK    CAU      175.746   20.000   1
 CIQ      var_4    CBG    NBK    CAT    CAO      180.000   20.000   1
 CIQ      var_5    CBG    NBK    CAU    CAP      180.000   20.000   1
 CIQ      var_6    NBK    CAU    CAP    CBH      -60.000   20.000   3
 CIQ      var_7    CAU    CAP    CBH    NAX      180.000   20.000   3
 CIQ      var_8    CAP    CBH    CAO    CAT      -60.000   20.000   3
 CIQ      var_9    CBH    CAO    CAT    NBK       60.000   20.000   3
 CIQ      var_10   CAP    CBH    NAX    C6        85.306   20.000   3
 CIQ      var_11   CBH    NAX    C6     C5       179.982   20.000   1
 CIQ      CONST_1  NAX    C6     N1     C2       180.000    0.000   0
 CIQ      CONST_2  C6     N1     C2     N3         0.000    0.000   0
 CIQ      CONST_3  NAX    C6     C5     CAE        0.000    0.000   0
 CIQ      CONST_4  C6     C5     C4     N3         0.000    0.000   0
 CIQ      CONST_5  C5     C4     CAD    CBB        0.000    0.000   0
 CIQ      CONST_6  C5     C4     N3     C2         0.000    0.000   0
 CIQ      CONST_7  C4     N3     C2     CBI      180.000    0.000   0
 CIQ      var_12   N3     C2     CBI    CAN      -59.971   20.000   1
 CIQ      var_13   C2     CBI    CAM    CAG      180.000   20.000   3
 CIQ      var_14   CBI    CAM    CAG    CAF       60.000   20.000   3
 CIQ      var_15   C2     CBI    CAN    CAH      180.000   20.000   3
 CIQ      var_16   CBI    CAN    CAH    CAF      -60.000   20.000   3
 CIQ      var_17   CAN    CAH    CAF    CAG       60.000   20.000   3
 CIQ      var_18   CAH    CAF    CAG    CAM      -60.000   20.000   3
 CIQ      CONST_8  C6     C5     CAE    CBA      180.000    0.000   0
 CIQ      CONST_9  C5     CAE    CBA    CBB        0.000    0.000   0
 CIQ      var_19   CAE    CBA    OAY    CAA       -0.019   20.000   1
 CIQ      var_20   CBA    OAY    CAA    HAA      179.960   20.000   1
 CIQ      CONST_10 CAE    CBA    CBB    OAZ      180.000    0.000   0
 CIQ      CONST_11 CBA    CBB    CAD    C4         0.000    0.000   0
 CIQ      var_21   CBA    CBB    OAZ    CAL     -179.970   20.000   1
 CIQ      var_22   CBB    OAZ    CAL    CAK     -179.996   20.000   1
 CIQ      var_23   OAZ    CAL    CAK    CAS     -179.999   20.000   3
 CIQ      var_24   CAL    CAK    CAS    NBJ      179.972   20.000   3
 CIQ      var_25   CAK    CAS    NBJ    CAQ     -170.023   20.000   1
 CIQ      var_26   CAS    NBJ    CAR    CAJ      150.000   20.000   1
 CIQ      var_27   NBJ    CAR    CAJ    CAI        0.000   20.000   3
 CIQ      var_28   CAS    NBJ    CAQ    CAI     -150.000   20.000   1
 CIQ      var_29   NBJ    CAQ    CAI    CAJ       30.000   20.000   3
 CIQ      var_30   CAQ    CAI    CAJ    CAR      -30.000   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
 CIQ      chir_01  CBG    CAB    CAC    NBK       negativ
 CIQ      chir_02  CBH    CAO    CAP    NAX       positiv
 CIQ      chir_03  CBI    C2     CAM    CAN       positiv
 CIQ      chir_04  NBJ    CAQ    CAR    CAS       positiv
 CIQ      chir_05  NBK    CAT    CAU    CBG       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
 CIQ      plan-1    N1        0.020
 CIQ      plan-1    C2        0.020
 CIQ      plan-1    C6        0.020
 CIQ      plan-1    N3        0.020
 CIQ      plan-1    CBI       0.020
 CIQ      plan-1    C4        0.020
 CIQ      plan-1    C5        0.020
 CIQ      plan-1    CAD       0.020
 CIQ      plan-1    CAE       0.020
 CIQ      plan-1    CBA       0.020
 CIQ      plan-1    CBB       0.020
 CIQ      plan-1    NAX       0.020
 CIQ      plan-1    HAD       0.020
 CIQ      plan-1    HAE       0.020
 CIQ      plan-1    OAY       0.020
 CIQ      plan-1    OAZ       0.020
 CIQ      plan-1    HNAX      0.020
 CIQ      plan-2    NAX       0.020
 CIQ      plan-2    C6        0.020
 CIQ      plan-2    CBH       0.020
 CIQ      plan-2    HNAX      0.020
# ------------------------------------------------------
