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
DXQ      DXQ '7-[3-(dimethylamino)propoxy]-6-metho' non-polymer        78  35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXQ
#
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
 DXQ           CAE    C    CH3       0.000      0.000    0.000    0.000
 DXQ           HAE    H    H         0.000     -0.028   -0.885    0.581
 DXQ           HAEA   H    H         0.000      0.331   -0.231   -0.979
 DXQ           HAEB   H    H         0.000      0.667    0.693    0.444
 DXQ           NBH    N    NT        0.000     -1.345    0.587   -0.063
 DXQ           CAP    C    CH2       0.000     -1.837    0.919    1.279
 DXQ           HAPA   H    H         0.000     -1.108    1.556    1.785
 DXQ           HAP    H    H         0.000     -1.975    0.000    1.853
 DXQ           CAQ    C    CH2       0.000     -2.276   -0.307   -0.764
 DXQ           HAQ    H    H         0.000     -2.413   -1.219   -0.179
 DXQ           HAQA   H    H         0.000     -1.868   -0.562   -1.744
 DXQ           CAL    C    CH2       0.000     -3.625    0.396   -0.938
 DXQ           HAL    H    H         0.000     -4.322   -0.273   -1.447
 DXQ           HALA   H    H         0.000     -3.491    1.301   -1.535
 DXQ           CBE    C    CH1       0.000     -4.183    0.768    0.438
 DXQ           HBE    H    H         0.000     -4.357   -0.146    1.024
 DXQ           CAK    C    CH2       0.000     -3.173    1.658    1.167
 DXQ           HAKA   H    H         0.000     -3.546    1.892    2.166
 DXQ           HAK    H    H         0.000     -3.032    2.584    0.606
 DXQ           NAV    N    NH1       0.000     -5.446    1.492    0.275
 DXQ           HNAV   H    H         0.000     -5.451    2.502    0.263
 DXQ           C6     C    CR6       0.000     -6.628    0.795    0.138
 DXQ           N1     N    NRD6      0.000     -6.641   -0.531    0.152
 DXQ           C5     C    CR66      0.000     -7.859    1.477   -0.020
 DXQ           C4     C    CR66      0.000     -9.040    0.708   -0.157
 DXQ           N3     N    NRD6      0.000     -8.947   -0.631   -0.130
 DXQ           C2     C    CR6       0.000     -7.773   -1.215    0.021
 DXQ           NBI    N    NT        0.000     -7.718   -2.597    0.044
 DXQ           CAO    C    CH2       0.000     -9.069   -3.185   -0.115
 DXQ           HAO    H    H         0.000     -9.635   -2.551   -0.801
 DXQ           HAOA   H    H         0.000     -9.555   -3.185    0.862
 DXQ           CAI    C    CH2       0.000     -9.020   -4.548   -0.637
 DXQ           HAIA   H    H         0.000     -8.530   -4.523   -1.613
 DXQ           HAI    H    H         0.000    -10.046   -4.905   -0.756
 DXQ           CAS    C    CH2       0.000     -7.116   -3.071    1.266
 DXQ           HAS    H    H         0.000     -7.919   -3.315    1.964
 DXQ           HASA   H    H         0.000     -6.512   -2.260    1.678
 DXQ           CAR    C    CH2       0.000     -6.230   -4.311    1.045
 DXQ           HAR    H    H         0.000     -6.071   -4.785    2.016
 DXQ           HARA   H    H         0.000     -5.272   -3.970    0.647
 DXQ           NBG    N    NT        0.000     -6.835   -5.289    0.110
 DXQ           CAN    C    CH2       0.000     -8.249   -5.498    0.303
 DXQ           HANA   H    H         0.000     -8.518   -5.283    1.339
 DXQ           HAN    H    H         0.000     -8.506   -6.533    0.068
 DXQ           CAD    C    CH3       0.000     -6.107   -6.564    0.138
 DXQ           HADB   H    H         0.000     -5.073   -6.383   -0.006
 DXQ           HADA   H    H         0.000     -6.256   -7.036    1.074
 DXQ           HAD    H    H         0.000     -6.466   -7.193   -0.635
 DXQ           CAG    C    CR16      0.000     -7.930    2.877   -0.045
 DXQ           HAG    H    H         0.000     -7.029    3.469    0.059
 DXQ           CAY    C    CR6       0.000     -9.140    3.490   -0.200
 DXQ           OAW    O    O2        0.000     -9.207    4.847   -0.223
 DXQ           CAA    C    CH3       0.000     -7.977    5.560   -0.081
 DXQ           HAAB   H    H         0.000     -7.531    5.314    0.847
 DXQ           HAAA   H    H         0.000     -7.321    5.295   -0.869
 DXQ           HAA    H    H         0.000     -8.166    6.602   -0.116
 DXQ           CAZ    C    CR6       0.000    -10.313    2.735   -0.338
 DXQ           CAF    C    CR16      0.000    -10.271    1.358   -0.315
 DXQ           HAF    H    H         0.000    -11.182    0.782   -0.419
 DXQ           OAX    O    O2        0.000    -11.505    3.368   -0.491
 DXQ           CAJ    C    CH2       0.000    -12.665    2.544   -0.623
 DXQ           HAJ    H    H         0.000    -12.773    1.923    0.269
 DXQ           HAJA   H    H         0.000    -12.556    1.902   -1.500
 DXQ           CAH    C    CH2       0.000    -13.903    3.427   -0.786
 DXQ           HAH    H    H         0.000    -13.791    4.048   -1.677
 DXQ           HAHA   H    H         0.000    -14.009    4.068    0.092
 DXQ           CAM    C    CH2       0.000    -15.145    2.546   -0.928
 DXQ           HAM    H    H         0.000    -15.254    1.925   -0.037
 DXQ           HAMA   H    H         0.000    -15.036    1.905   -1.806
 DXQ           NBF    N    NT        0.000    -16.333    3.394   -1.084
 DXQ           CAC    C    CH3       0.000    -16.592    4.167    0.138
 DXQ           HACB   H    H         0.000    -15.732    4.733    0.386
 DXQ           HACA   H    H         0.000    -17.410    4.820   -0.024
 DXQ           HAC    H    H         0.000    -16.820    3.505    0.933
 DXQ           CAB    C    CH3       0.000    -17.506    2.593   -1.459
 DXQ           HABB   H    H         0.000    -17.318    2.101   -2.377
 DXQ           HABA   H    H         0.000    -17.698    1.875   -0.705
 DXQ           HAB    H    H         0.000    -18.348    3.228   -1.565
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
 DXQ      CAE    n/a    NBH    START
 DXQ      HAE    CAE    .      .
 DXQ      HAEA   CAE    .      .
 DXQ      HAEB   CAE    .      .
 DXQ      NBH    CAE    CAQ    .
 DXQ      CAP    NBH    HAP    .
 DXQ      HAPA   CAP    .      .
 DXQ      HAP    CAP    .      .
 DXQ      CAQ    NBH    CAL    .
 DXQ      HAQ    CAQ    .      .
 DXQ      HAQA   CAQ    .      .
 DXQ      CAL    CAQ    CBE    .
 DXQ      HAL    CAL    .      .
 DXQ      HALA   CAL    .      .
 DXQ      CBE    CAL    NAV    .
 DXQ      HBE    CBE    .      .
 DXQ      CAK    CBE    HAK    .
 DXQ      HAKA   CAK    .      .
 DXQ      HAK    CAK    .      .
 DXQ      NAV    CBE    C6     .
 DXQ      HNAV   NAV    .      .
 DXQ      C6     NAV    C5     .
 DXQ      N1     C6     .      .
 DXQ      C5     C6     CAG    .
 DXQ      C4     C5     N3     .
 DXQ      N3     C4     C2     .
 DXQ      C2     N3     NBI    .
 DXQ      NBI    C2     CAS    .
 DXQ      CAO    NBI    CAI    .
 DXQ      HAO    CAO    .      .
 DXQ      HAOA   CAO    .      .
 DXQ      CAI    CAO    HAI    .
 DXQ      HAIA   CAI    .      .
 DXQ      HAI    CAI    .      .
 DXQ      CAS    NBI    CAR    .
 DXQ      HAS    CAS    .      .
 DXQ      HASA   CAS    .      .
 DXQ      CAR    CAS    NBG    .
 DXQ      HAR    CAR    .      .
 DXQ      HARA   CAR    .      .
 DXQ      NBG    CAR    CAD    .
 DXQ      CAN    NBG    HAN    .
 DXQ      HANA   CAN    .      .
 DXQ      HAN    CAN    .      .
 DXQ      CAD    NBG    HAD    .
 DXQ      HADB   CAD    .      .
 DXQ      HADA   CAD    .      .
 DXQ      HAD    CAD    .      .
 DXQ      CAG    C5     CAY    .
 DXQ      HAG    CAG    .      .
 DXQ      CAY    CAG    CAZ    .
 DXQ      OAW    CAY    CAA    .
 DXQ      CAA    OAW    HAA    .
 DXQ      HAAB   CAA    .      .
 DXQ      HAAA   CAA    .      .
 DXQ      HAA    CAA    .      .
 DXQ      CAZ    CAY    OAX    .
 DXQ      CAF    CAZ    HAF    .
 DXQ      HAF    CAF    .      .
 DXQ      OAX    CAZ    CAJ    .
 DXQ      CAJ    OAX    CAH    .
 DXQ      HAJ    CAJ    .      .
 DXQ      HAJA   CAJ    .      .
 DXQ      CAH    CAJ    CAM    .
 DXQ      HAH    CAH    .      .
 DXQ      HAHA   CAH    .      .
 DXQ      CAM    CAH    NBF    .
 DXQ      HAM    CAM    .      .
 DXQ      HAMA   CAM    .      .
 DXQ      NBF    CAM    CAB    .
 DXQ      CAC    NBF    HAC    .
 DXQ      HACB   CAC    .      .
 DXQ      HACA   CAC    .      .
 DXQ      HAC    CAC    .      .
 DXQ      CAB    NBF    HAB    .
 DXQ      HABB   CAB    .      .
 DXQ      HABA   CAB    .      .
 DXQ      HAB    CAB    .      END
 DXQ      N1     C2     .    ADD
 DXQ      C4     CAF    .    ADD
 DXQ      CAI    CAN    .    ADD
 DXQ      CAK    CAP    .    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
 DXQ      N1     C2        double      1.350    0.020
 DXQ      N1     C6        single      1.350    0.020
 DXQ      C2     N3        single      1.350    0.020
 DXQ      NBI    C2        single      1.405    0.020
 DXQ      N3     C4        double      1.350    0.020
 DXQ      C4     C5        single      1.490    0.020
 DXQ      C4     CAF       single      1.390    0.020
 DXQ      C5     C6        double      1.490    0.020
 DXQ      CAG    C5        single      1.390    0.020
 DXQ      C6     NAV       single      1.350    0.020
 DXQ      CAA    OAW       single      1.426    0.020
 DXQ      CAB    NBF       single      1.469    0.020
 DXQ      CAC    NBF       single      1.469    0.020
 DXQ      CAD    NBG       single      1.469    0.020
 DXQ      NBH    CAE       single      1.469    0.020
 DXQ      CAF    CAZ       double      1.390    0.020
 DXQ      CAY    CAG       double      1.390    0.020
 DXQ      CAH    CAJ       single      1.524    0.020
 DXQ      CAM    CAH       single      1.524    0.020
 DXQ      CAI    CAN       single      1.524    0.020
 DXQ      CAI    CAO       single      1.524    0.020
 DXQ      CAJ    OAX       single      1.426    0.020
 DXQ      CAK    CAP       single      1.524    0.020
 DXQ      CAK    CBE       single      1.524    0.020
 DXQ      CAL    CAQ       single      1.524    0.020
 DXQ      CBE    CAL       single      1.524    0.020
 DXQ      NBF    CAM       single      1.469    0.020
 DXQ      CAN    NBG       single      1.469    0.020
 DXQ      CAO    NBI       single      1.469    0.020
 DXQ      CAP    NBH       single      1.469    0.020
 DXQ      CAQ    NBH       single      1.469    0.020
 DXQ      CAR    CAS       single      1.524    0.020
 DXQ      NBG    CAR       single      1.469    0.020
 DXQ      CAS    NBI       single      1.469    0.020
 DXQ      NAV    CBE       single      1.450    0.020
 DXQ      OAW    CAY       single      1.370    0.020
 DXQ      OAX    CAZ       single      1.370    0.020
 DXQ      CAZ    CAY       single      1.487    0.020
 DXQ      HAA    CAA       single      1.059    0.020
 DXQ      HAAA   CAA       single      1.059    0.020
 DXQ      HAAB   CAA       single      1.059    0.020
 DXQ      HAB    CAB       single      1.059    0.020
 DXQ      HABA   CAB       single      1.059    0.020
 DXQ      HABB   CAB       single      1.059    0.020
 DXQ      HAC    CAC       single      1.059    0.020
 DXQ      HACA   CAC       single      1.059    0.020
 DXQ      HACB   CAC       single      1.059    0.020
 DXQ      HAD    CAD       single      1.059    0.020
 DXQ      HADA   CAD       single      1.059    0.020
 DXQ      HADB   CAD       single      1.059    0.020
 DXQ      HAE    CAE       single      1.059    0.020
 DXQ      HAEA   CAE       single      1.059    0.020
 DXQ      HAEB   CAE       single      1.059    0.020
 DXQ      HAF    CAF       single      1.083    0.020
 DXQ      HAG    CAG       single      1.083    0.020
 DXQ      HAH    CAH       single      1.092    0.020
 DXQ      HAHA   CAH       single      1.092    0.020
 DXQ      HAI    CAI       single      1.092    0.020
 DXQ      HAIA   CAI       single      1.092    0.020
 DXQ      HAJ    CAJ       single      1.092    0.020
 DXQ      HAJA   CAJ       single      1.092    0.020
 DXQ      HAK    CAK       single      1.092    0.020
 DXQ      HAKA   CAK       single      1.092    0.020
 DXQ      HAL    CAL       single      1.092    0.020
 DXQ      HALA   CAL       single      1.092    0.020
 DXQ      HAM    CAM       single      1.092    0.020
 DXQ      HAMA   CAM       single      1.092    0.020
 DXQ      HAN    CAN       single      1.092    0.020
 DXQ      HANA   CAN       single      1.092    0.020
 DXQ      HAO    CAO       single      1.092    0.020
 DXQ      HAOA   CAO       single      1.092    0.020
 DXQ      HAP    CAP       single      1.092    0.020
 DXQ      HAPA   CAP       single      1.092    0.020
 DXQ      HAQ    CAQ       single      1.092    0.020
 DXQ      HAQA   CAQ       single      1.092    0.020
 DXQ      HAR    CAR       single      1.092    0.020
 DXQ      HARA   CAR       single      1.092    0.020
 DXQ      HAS    CAS       single      1.092    0.020
 DXQ      HASA   CAS       single      1.092    0.020
 DXQ      HNAV   NAV       single      1.010    0.020
 DXQ      HBE    CBE       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
 DXQ      HAE    CAE    HAEA    109.470    3.000
 DXQ      HAE    CAE    HAEB    109.470    3.000
 DXQ      HAEA   CAE    HAEB    109.470    3.000
 DXQ      HAE    CAE    NBH     109.470    3.000
 DXQ      HAEA   CAE    NBH     109.470    3.000
 DXQ      HAEB   CAE    NBH     109.470    3.000
 DXQ      CAE    NBH    CAP     109.470    3.000
 DXQ      CAE    NBH    CAQ     109.470    3.000
 DXQ      CAP    NBH    CAQ     109.470    3.000
 DXQ      NBH    CAP    HAPA    109.470    3.000
 DXQ      NBH    CAP    HAP     109.470    3.000
 DXQ      NBH    CAP    CAK     109.470    3.000
 DXQ      HAPA   CAP    HAP     107.900    3.000
 DXQ      HAPA   CAP    CAK     109.470    3.000
 DXQ      HAP    CAP    CAK     109.470    3.000
 DXQ      NBH    CAQ    HAQ     109.470    3.000
 DXQ      NBH    CAQ    HAQA    109.470    3.000
 DXQ      NBH    CAQ    CAL     109.470    3.000
 DXQ      HAQ    CAQ    HAQA    107.900    3.000
 DXQ      HAQ    CAQ    CAL     109.470    3.000
 DXQ      HAQA   CAQ    CAL     109.470    3.000
 DXQ      CAQ    CAL    HAL     109.470    3.000
 DXQ      CAQ    CAL    HALA    109.470    3.000
 DXQ      CAQ    CAL    CBE     111.000    3.000
 DXQ      HAL    CAL    HALA    107.900    3.000
 DXQ      HAL    CAL    CBE     109.470    3.000
 DXQ      HALA   CAL    CBE     109.470    3.000
 DXQ      CAL    CBE    HBE     108.340    3.000
 DXQ      CAL    CBE    CAK     109.470    3.000
 DXQ      CAL    CBE    NAV     110.000    3.000
 DXQ      HBE    CBE    CAK     108.340    3.000
 DXQ      HBE    CBE    NAV     108.550    3.000
 DXQ      CAK    CBE    NAV     110.000    3.000
 DXQ      CBE    CAK    HAKA    109.470    3.000
 DXQ      CBE    CAK    HAK     109.470    3.000
 DXQ      CBE    CAK    CAP     111.000    3.000
 DXQ      HAKA   CAK    HAK     107.900    3.000
 DXQ      HAKA   CAK    CAP     109.470    3.000
 DXQ      HAK    CAK    CAP     109.470    3.000
 DXQ      CBE    NAV    HNAV    118.500    3.000
 DXQ      CBE    NAV    C6      120.000    3.000
 DXQ      HNAV   NAV    C6      120.000    3.000
 DXQ      NAV    C6     N1      120.000    3.000
 DXQ      NAV    C6     C5      120.000    3.000
 DXQ      N1     C6     C5      120.000    3.000
 DXQ      C6     N1     C2      120.000    3.000
 DXQ      C6     C5     C4      120.000    3.000
 DXQ      C6     C5     CAG     120.000    3.000
 DXQ      C4     C5     CAG     120.000    3.000
 DXQ      C5     C4     N3      120.000    3.000
 DXQ      C5     C4     CAF     120.000    3.000
 DXQ      N3     C4     CAF     120.000    3.000
 DXQ      C4     N3     C2      120.000    3.000
 DXQ      N3     C2     NBI     120.000    3.000
 DXQ      N3     C2     N1      120.000    3.000
 DXQ      NBI    C2     N1      120.000    3.000
 DXQ      C2     NBI    CAO     109.500    3.000
 DXQ      C2     NBI    CAS     109.500    3.000
 DXQ      CAO    NBI    CAS     109.470    3.000
 DXQ      NBI    CAO    HAO     109.470    3.000
 DXQ      NBI    CAO    HAOA    109.470    3.000
 DXQ      NBI    CAO    CAI     109.470    3.000
 DXQ      HAO    CAO    HAOA    107.900    3.000
 DXQ      HAO    CAO    CAI     109.470    3.000
 DXQ      HAOA   CAO    CAI     109.470    3.000
 DXQ      CAO    CAI    HAIA    109.470    3.000
 DXQ      CAO    CAI    HAI     109.470    3.000
 DXQ      CAO    CAI    CAN     111.000    3.000
 DXQ      HAIA   CAI    HAI     107.900    3.000
 DXQ      HAIA   CAI    CAN     109.470    3.000
 DXQ      HAI    CAI    CAN     109.470    3.000
 DXQ      NBI    CAS    HAS     109.470    3.000
 DXQ      NBI    CAS    HASA    109.470    3.000
 DXQ      NBI    CAS    CAR     109.470    3.000
 DXQ      HAS    CAS    HASA    107.900    3.000
 DXQ      HAS    CAS    CAR     109.470    3.000
 DXQ      HASA   CAS    CAR     109.470    3.000
 DXQ      CAS    CAR    HAR     109.470    3.000
 DXQ      CAS    CAR    HARA    109.470    3.000
 DXQ      CAS    CAR    NBG     109.470    3.000
 DXQ      HAR    CAR    HARA    107.900    3.000
 DXQ      HAR    CAR    NBG     109.470    3.000
 DXQ      HARA   CAR    NBG     109.470    3.000
 DXQ      CAR    NBG    CAN     109.470    3.000
 DXQ      CAR    NBG    CAD     109.470    3.000
 DXQ      CAN    NBG    CAD     109.470    3.000
 DXQ      NBG    CAN    HANA    109.470    3.000
 DXQ      NBG    CAN    HAN     109.470    3.000
 DXQ      NBG    CAN    CAI     109.470    3.000
 DXQ      HANA   CAN    HAN     107.900    3.000
 DXQ      HANA   CAN    CAI     109.470    3.000
 DXQ      HAN    CAN    CAI     109.470    3.000
 DXQ      NBG    CAD    HADB    109.470    3.000
 DXQ      NBG    CAD    HADA    109.470    3.000
 DXQ      NBG    CAD    HAD     109.470    3.000
 DXQ      HADB   CAD    HADA    109.470    3.000
 DXQ      HADB   CAD    HAD     109.470    3.000
 DXQ      HADA   CAD    HAD     109.470    3.000
 DXQ      C5     CAG    HAG     120.000    3.000
 DXQ      C5     CAG    CAY     120.000    3.000
 DXQ      HAG    CAG    CAY     120.000    3.000
 DXQ      CAG    CAY    OAW     120.000    3.000
 DXQ      CAG    CAY    CAZ     120.000    3.000
 DXQ      OAW    CAY    CAZ     120.000    3.000
 DXQ      CAY    OAW    CAA     120.000    3.000
 DXQ      OAW    CAA    HAAB    109.470    3.000
 DXQ      OAW    CAA    HAAA    109.470    3.000
 DXQ      OAW    CAA    HAA     109.470    3.000
 DXQ      HAAB   CAA    HAAA    109.470    3.000
 DXQ      HAAB   CAA    HAA     109.470    3.000
 DXQ      HAAA   CAA    HAA     109.470    3.000
 DXQ      CAY    CAZ    CAF     120.000    3.000
 DXQ      CAY    CAZ    OAX     120.000    3.000
 DXQ      CAF    CAZ    OAX     120.000    3.000
 DXQ      CAZ    CAF    HAF     120.000    3.000
 DXQ      CAZ    CAF    C4      120.000    3.000
 DXQ      HAF    CAF    C4      120.000    3.000
 DXQ      CAZ    OAX    CAJ     120.000    3.000
 DXQ      OAX    CAJ    HAJ     109.470    3.000
 DXQ      OAX    CAJ    HAJA    109.470    3.000
 DXQ      OAX    CAJ    CAH     109.470    3.000
 DXQ      HAJ    CAJ    HAJA    107.900    3.000
 DXQ      HAJ    CAJ    CAH     109.470    3.000
 DXQ      HAJA   CAJ    CAH     109.470    3.000
 DXQ      CAJ    CAH    HAH     109.470    3.000
 DXQ      CAJ    CAH    HAHA    109.470    3.000
 DXQ      CAJ    CAH    CAM     111.000    3.000
 DXQ      HAH    CAH    HAHA    107.900    3.000
 DXQ      HAH    CAH    CAM     109.470    3.000
 DXQ      HAHA   CAH    CAM     109.470    3.000
 DXQ      CAH    CAM    HAM     109.470    3.000
 DXQ      CAH    CAM    HAMA    109.470    3.000
 DXQ      CAH    CAM    NBF     109.470    3.000
 DXQ      HAM    CAM    HAMA    107.900    3.000
 DXQ      HAM    CAM    NBF     109.470    3.000
 DXQ      HAMA   CAM    NBF     109.470    3.000
 DXQ      CAM    NBF    CAC     109.470    3.000
 DXQ      CAM    NBF    CAB     109.470    3.000
 DXQ      CAC    NBF    CAB     109.470    3.000
 DXQ      NBF    CAC    HACB    109.470    3.000
 DXQ      NBF    CAC    HACA    109.470    3.000
 DXQ      NBF    CAC    HAC     109.470    3.000
 DXQ      HACB   CAC    HACA    109.470    3.000
 DXQ      HACB   CAC    HAC     109.470    3.000
 DXQ      HACA   CAC    HAC     109.470    3.000
 DXQ      NBF    CAB    HABB    109.470    3.000
 DXQ      NBF    CAB    HABA    109.470    3.000
 DXQ      NBF    CAB    HAB     109.470    3.000
 DXQ      HABB   CAB    HABA    109.470    3.000
 DXQ      HABB   CAB    HAB     109.470    3.000
 DXQ      HABA   CAB    HAB     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
 DXQ      var_1    HAEB   CAE    NBH    CAQ      175.798   20.000   1
 DXQ      var_2    CAE    NBH    CAP    CAK      180.000   20.000   1
 DXQ      var_3    CAE    NBH    CAQ    CAL      180.000   20.000   1
 DXQ      var_4    NBH    CAQ    CAL    CBE      -60.000   20.000   3
 DXQ      var_5    CAQ    CAL    CBE    NAV      180.000   20.000   3
 DXQ      var_6    CAL    CBE    CAK    CAP      -60.000   20.000   3
 DXQ      var_7    CBE    CAK    CAP    NBH       60.000   20.000   3
 DXQ      var_8    CAL    CBE    NAV    C6        85.304   20.000   3
 DXQ      var_9    CBE    NAV    C6     C5       179.986   20.000   1
 DXQ      CONST_1  NAV    C6     N1     C2       180.000    0.000   0
 DXQ      CONST_2  C6     N1     C2     N3         0.000    0.000   0
 DXQ      CONST_3  NAV    C6     C5     CAG        0.000    0.000   0
 DXQ      CONST_4  C6     C5     C4     N3         0.000    0.000   0
 DXQ      CONST_5  C5     C4     CAF    CAZ        0.000    0.000   0
 DXQ      CONST_6  C5     C4     N3     C2         0.000    0.000   0
 DXQ      CONST_7  C4     N3     C2     NBI      180.000    0.000   0
 DXQ      var_10   N3     C2     NBI    CAS     -122.655   20.000   1
 DXQ      var_11   C2     NBI    CAO    CAI      156.478   20.000   1
 DXQ      var_12   NBI    CAO    CAI    CAN       60.851   20.000   3
 DXQ      var_13   CAO    CAI    CAN    NBG      -78.576   20.000   3
 DXQ      var_14   C2     NBI    CAS    CAR     -142.891   20.000   1
 DXQ      var_15   NBI    CAS    CAR    NBG      -41.620   20.000   3
 DXQ      var_16   CAS    CAR    NBG    CAD     -168.352   20.000   1
 DXQ      var_17   CAR    NBG    CAN    CAI       93.370   20.000   1
 DXQ      var_18   CAR    NBG    CAD    HAD     -171.705   20.000   1
 DXQ      CONST_8  C6     C5     CAG    CAY      180.000    0.000   0
 DXQ      CONST_9  C5     CAG    CAY    CAZ        0.000    0.000   0
 DXQ      var_19   CAG    CAY    OAW    CAA        0.075   20.000   1
 DXQ      var_20   CAY    OAW    CAA    HAA      179.962   20.000   1
 DXQ      CONST_10 CAG    CAY    CAZ    OAX      180.000    0.000   0
 DXQ      CONST_11 CAY    CAZ    CAF    C4         0.000    0.000   0
 DXQ      var_21   CAY    CAZ    OAX    CAJ     -179.869   20.000   1
 DXQ      var_22   CAZ    OAX    CAJ    CAH     -179.960   20.000   1
 DXQ      var_23   OAX    CAJ    CAH    CAM      179.970   20.000   3
 DXQ      var_24   CAJ    CAH    CAM    NBF      179.989   20.000   3
 DXQ      var_25   CAH    CAM    NBF    CAB      170.002   20.000   1
 DXQ      var_26   CAM    NBF    CAC    HAC      -63.992   20.000   1
 DXQ      var_27   CAM    NBF    CAB    HAB      179.997   20.000   1
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
 DXQ      chir_01  CBE    CAK    CAL    NAV       positiv
 DXQ      chir_02  NBF    CAB    CAC    CAM       negativ
 DXQ      chir_03  NBG    CAD    CAN    CAR       negativ
 DXQ      chir_04  NBH    CAE    CAP    CAQ       positiv
 DXQ      chir_05  NBI    C2     CAO    CAS       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
 DXQ      plan-1    N1        0.020
 DXQ      plan-1    C2        0.020
 DXQ      plan-1    C6        0.020
 DXQ      plan-1    N3        0.020
 DXQ      plan-1    NBI       0.020
 DXQ      plan-1    C4        0.020
 DXQ      plan-1    C5        0.020
 DXQ      plan-1    CAF       0.020
 DXQ      plan-1    CAG       0.020
 DXQ      plan-1    CAY       0.020
 DXQ      plan-1    CAZ       0.020
 DXQ      plan-1    NAV       0.020
 DXQ      plan-1    HAF       0.020
 DXQ      plan-1    HAG       0.020
 DXQ      plan-1    OAW       0.020
 DXQ      plan-1    OAX       0.020
 DXQ      plan-1    HNAV      0.020
 DXQ      plan-2    NAV       0.020
 DXQ      plan-2    C6        0.020
 DXQ      plan-2    CBE       0.020
 DXQ      plan-2    HNAV      0.020
# ------------------------------------------------------
