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
NQG      NQG '5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYD' non-polymer        83  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NQG
#
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
 NQG           OAG    O    O         0.000      0.000    0.000    0.000
 NQG           CBH    C    C         0.000     -0.666    0.209   -1.012
 NQG           NAF    N    NH2       0.000     -0.648    1.405   -1.698
 NQG           HAF2   H    H         0.000     -1.216    1.537   -2.534
 NQG           HAF1   H    H         0.000     -0.067    2.181   -1.383
 NQG           CBR    C    CH1       0.000     -1.553   -0.837   -1.672
 NQG           HBR    H    H         0.000     -1.638   -0.609   -2.744
 NQG           CAY    C    CH2       0.000     -2.952   -0.824   -1.046
 NQG           HAY1   H    H         0.000     -3.230    0.218   -0.873
 NQG           HAY2   H    H         0.000     -2.894   -1.346   -0.089
 NQG           CBM    C    CR5       0.000     -3.989   -1.485   -1.920
 NQG           CAR    C    CR15      0.000     -4.308   -2.803   -1.875
 NQG           HAR    H    H         0.000     -3.874   -3.551   -1.223
 NQG           NBD    N    NR15      0.000     -5.283   -3.007   -2.814
 NQG           HNBD   H    H         0.000     -5.733   -3.923   -3.017
 NQG           CBN    C    CR56      0.000     -5.583   -1.824   -3.452
 NQG           CAP    C    CR16      0.000     -6.504   -1.554   -4.470
 NQG           HAP    H    H         0.000     -7.126   -2.338   -4.887
 NQG           CAN    C    CR16      0.000     -6.593   -0.238   -4.929
 NQG           HAN    H    H         0.000     -7.298    0.006   -5.715
 NQG           CAO    C    CR16      0.000     -5.790    0.767   -4.392
 NQG           HAO    H    H         0.000     -5.877    1.779   -4.766
 NQG           CAQ    C    CR16      0.000     -4.872    0.482   -3.375
 NQG           HAQ    H    H         0.000     -4.251    1.267   -2.962
 NQG           CBO    C    CR56      0.000     -4.766   -0.839   -2.895
 NQG           NBB    N    NH1       0.000     -0.895   -2.113   -1.513
 NQG           HNBB   H    H         0.000     -0.758   -2.473   -0.579
 NQG           CBJ    C    C         0.000     -0.443   -2.868   -2.587
 NQG           OAI    O    O         0.000     -0.549   -2.544   -3.768
 NQG           CBQ    C    CH1       0.000      0.245   -4.155   -2.146
 NQG           HBQ    H    H         0.000     -0.203   -4.507   -1.206
 NQG           CAX    C    CH2       0.000      1.759   -3.979   -1.958
 NQG           HAX1   H    H         0.000      1.921   -3.176   -1.237
 NQG           HAX2   H    H         0.000      2.190   -3.696   -2.920
 NQG           CAU    C    CH2       0.000      2.428   -5.265   -1.454
 NQG           HAU1   H    H         0.000      2.279   -6.039   -2.210
 NQG           HAU2   H    H         0.000      1.929   -5.561   -0.529
 NQG           CAV    C    CH2       0.000      3.922   -5.087   -1.194
 NQG           HAV1   H    H         0.000      4.059   -4.282   -0.468
 NQG           HAV2   H    H         0.000      4.413   -4.817   -2.131
 NQG           NAZ    N    NH1       0.000      4.501   -6.304   -0.679
 NQG           HNAZ   H    H         0.000      3.881   -7.098   -0.599
 NQG           CBG    C    C         0.000      5.809   -6.501   -0.286
 NQG           NAD    N    N         0.000      6.214   -7.658    0.165
 NQG           HNAD   H    H         0.000      5.608   -8.403    0.233
 NQG           NAE    N    NH2       0.000      6.659   -5.428   -0.389
 NQG           HAE2   H    H         0.000      7.635   -5.510   -0.114
 NQG           HAE1   H    H         0.000      6.326   -4.533   -0.741
 NQG           NBA    N    NH1       0.000     -0.018   -5.129   -3.207
 NQG           HNBA   H    H         0.000      0.644   -5.228   -3.963
 NQG           C      C    C         0.000     -1.150   -5.913   -3.197
 NQG           O      O    O         0.000     -2.026   -5.888   -2.335
 NQG           CA     C    CH1       0.000     -1.188   -6.870   -4.383
 NQG           HA     H    H         0.000     -0.293   -7.509   -4.369
 NQG           CB     C    CH2       0.000     -1.270   -6.134   -5.728
 NQG           HB1    H    H         0.000     -1.325   -6.882   -6.522
 NQG           HB2    H    H         0.000     -0.360   -5.543   -5.848
 NQG           CAT    C    CH2       0.000     -2.493   -5.213   -5.806
 NQG           HAT1   H    H         0.000     -2.458   -4.514   -4.968
 NQG           HAT2   H    H         0.000     -3.395   -5.823   -5.733
 NQG           CAM    C    CSP       0.000     -2.508   -4.464   -7.070
 NQG           NAC    N    NS        0.000     -2.521   -3.871   -8.067
 NQG           N      N    NH1       0.000     -2.380   -7.696   -4.187
 NQG           HN     H    H         0.000     -3.185   -7.294   -3.729
 NQG           CBK    C    C         0.000     -2.435   -9.005   -4.608
 NQG           OAJ    O    O         0.000     -1.531   -9.613   -5.177
 NQG           CBS    C    CH1       0.000     -3.786   -9.641   -4.308
 NQG           HBS    H    H         0.000     -4.576   -9.040   -4.779
 NQG           OAL    O    OH1       0.000     -3.807  -10.947   -4.864
 NQG           HOAL   H    H         0.000     -4.171  -10.907   -5.759
 NQG           CBT    C    CH2       0.000     -4.047   -9.712   -2.802
 NQG           HBT1   H    H         0.000     -4.010   -8.696   -2.404
 NQG           HBT2   H    H         0.000     -3.252  -10.308   -2.349
 NQG           CBL    C    C         0.000     -5.391  -10.332   -2.482
 NQG           OAK    O    O        -0.500     -6.227  -10.724   -3.327
 NQG           OBE    O    O2       -0.500     -5.523  -10.394   -1.240
 NQG           CAS    C    CH2       0.000     -6.762  -10.974   -0.663
 NQG           HAS1   H    H         0.000     -6.849  -11.999   -1.031
 NQG           HAS2   H    H         0.000     -7.604  -10.384   -1.030
 NQG           CAA    C    CH3       0.000     -6.766  -10.977    0.851
 NQG           HAA3   H    H         0.000     -5.949  -11.550    1.205
 NQG           HAA2   H    H         0.000     -6.680   -9.982    1.206
 NQG           HAA1   H    H         0.000     -7.672  -11.399    1.201
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
 NQG      OAG    n/a    CBH    START
 NQG      CBH    OAG    CBR    .
 NQG      NAF    CBH    HAF1   .
 NQG      HAF2   NAF    .      .
 NQG      HAF1   NAF    .      .
 NQG      CBR    CBH    NBB    .
 NQG      HBR    CBR    .      .
 NQG      CAY    CBR    CBM    .
 NQG      HAY1   CAY    .      .
 NQG      HAY2   CAY    .      .
 NQG      CBM    CAY    CAR    .
 NQG      CAR    CBM    NBD    .
 NQG      HAR    CAR    .      .
 NQG      NBD    CAR    CBN    .
 NQG      HNBD   NBD    .      .
 NQG      CBN    NBD    CBO    .
 NQG      CAP    CBN    CAN    .
 NQG      HAP    CAP    .      .
 NQG      CAN    CAP    CAO    .
 NQG      HAN    CAN    .      .
 NQG      CAO    CAN    CAQ    .
 NQG      HAO    CAO    .      .
 NQG      CAQ    CAO    HAQ    .
 NQG      HAQ    CAQ    .      .
 NQG      CBO    CBN    .      .
 NQG      NBB    CBR    CBJ    .
 NQG      HNBB   NBB    .      .
 NQG      CBJ    NBB    CBQ    .
 NQG      OAI    CBJ    .      .
 NQG      CBQ    CBJ    NBA    .
 NQG      HBQ    CBQ    .      .
 NQG      CAX    CBQ    CAU    .
 NQG      HAX1   CAX    .      .
 NQG      HAX2   CAX    .      .
 NQG      CAU    CAX    CAV    .
 NQG      HAU1   CAU    .      .
 NQG      HAU2   CAU    .      .
 NQG      CAV    CAU    NAZ    .
 NQG      HAV1   CAV    .      .
 NQG      HAV2   CAV    .      .
 NQG      NAZ    CAV    CBG    .
 NQG      HNAZ   NAZ    .      .
 NQG      CBG    NAZ    NAE    .
 NQG      NAD    CBG    HNAD   .
 NQG      HNAD   NAD    .      .
 NQG      NAE    CBG    HAE1   .
 NQG      HAE2   NAE    .      .
 NQG      HAE1   NAE    .      .
 NQG      NBA    CBQ    C      .
 NQG      HNBA   NBA    .      .
 NQG      C      NBA    CA     .
 NQG      O      C      .      .
 NQG      CA     C      N      .
 NQG      HA     CA     .      .
 NQG      CB     CA     CAT    .
 NQG      HB1    CB     .      .
 NQG      HB2    CB     .      .
 NQG      CAT    CB     CAM    .
 NQG      HAT1   CAT    .      .
 NQG      HAT2   CAT    .      .
 NQG      CAM    CAT    NAC    .
 NQG      NAC    CAM    .      .
 NQG      N      CA     CBK    .
 NQG      HN     N      .      .
 NQG      CBK    N      CBS    .
 NQG      OAJ    CBK    .      .
 NQG      CBS    CBK    CBT    .
 NQG      HBS    CBS    .      .
 NQG      OAL    CBS    HOAL   .
 NQG      HOAL   OAL    .      .
 NQG      CBT    CBS    CBL    .
 NQG      HBT1   CBT    .      .
 NQG      HBT2   CBT    .      .
 NQG      CBL    CBT    OBE    .
 NQG      OAK    CBL    .      .
 NQG      OBE    CBL    CAS    .
 NQG      CAS    OBE    CAA    .
 NQG      HAS1   CAS    .      .
 NQG      HAS2   CAS    .      .
 NQG      CAA    CAS    HAA1   .
 NQG      HAA3   CAA    .      .
 NQG      HAA2   CAA    .      .
 NQG      HAA1   CAA    .      END
 NQG      CBM    CBO    .    ADD
 NQG      CBO    CAQ    .    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
 NQG      CAA    CAS       single      1.513    0.020
 NQG      HAA1   CAA       single      1.059    0.020
 NQG      HAA2   CAA       single      1.059    0.020
 NQG      HAA3   CAA       single      1.059    0.020
 NQG      CAS    OBE       single      1.426    0.020
 NQG      HAS1   CAS       single      1.092    0.020
 NQG      HAS2   CAS       single      1.092    0.020
 NQG      OBE    CBL       deloc       1.454    0.020
 NQG      CBL    CBT       single      1.510    0.020
 NQG      OAK    CBL       deloc       1.220    0.020
 NQG      CBT    CBS       single      1.524    0.020
 NQG      HBT1   CBT       single      1.092    0.020
 NQG      HBT2   CBT       single      1.092    0.020
 NQG      OAL    CBS       single      1.432    0.020
 NQG      CBS    CBK       single      1.500    0.020
 NQG      HBS    CBS       single      1.099    0.020
 NQG      HOAL   OAL       single      0.967    0.020
 NQG      CBK    N         single      1.330    0.020
 NQG      OAJ    CBK       double      1.220    0.020
 NQG      N      CA        single      1.450    0.020
 NQG      HN     N         single      1.010    0.020
 NQG      CB     CA        single      1.524    0.020
 NQG      CA     C         single      1.500    0.020
 NQG      HA     CA        single      1.099    0.020
 NQG      CAT    CB        single      1.524    0.020
 NQG      HB1    CB        single      1.092    0.020
 NQG      HB2    CB        single      1.092    0.020
 NQG      CAM    CAT       single      1.470    0.020
 NQG      HAT1   CAT       single      1.092    0.020
 NQG      HAT2   CAT       single      1.092    0.020
 NQG      NAC    CAM       triple      1.158    0.020
 NQG      O      C         double      1.220    0.020
 NQG      C      NBA       single      1.330    0.020
 NQG      NBA    CBQ       single      1.450    0.020
 NQG      HNBA   NBA       single      1.010    0.020
 NQG      CAX    CBQ       single      1.524    0.020
 NQG      CBQ    CBJ       single      1.500    0.020
 NQG      HBQ    CBQ       single      1.099    0.020
 NQG      CAU    CAX       single      1.524    0.020
 NQG      HAX1   CAX       single      1.092    0.020
 NQG      HAX2   CAX       single      1.092    0.020
 NQG      CAV    CAU       single      1.524    0.020
 NQG      HAU1   CAU       single      1.092    0.020
 NQG      HAU2   CAU       single      1.092    0.020
 NQG      NAZ    CAV       single      1.450    0.020
 NQG      HAV1   CAV       single      1.092    0.020
 NQG      HAV2   CAV       single      1.092    0.020
 NQG      CBG    NAZ       single      1.330    0.020
 NQG      HNAZ   NAZ       single      1.010    0.020
 NQG      NAE    CBG       single      1.332    0.020
 NQG      NAD    CBG       double      1.260    0.020
 NQG      HAE1   NAE       single      1.010    0.020
 NQG      HAE2   NAE       single      1.010    0.020
 NQG      HNAD   NAD       single      0.954    0.020
 NQG      OAI    CBJ       double      1.220    0.020
 NQG      CBJ    NBB       single      1.330    0.020
 NQG      NBB    CBR       single      1.450    0.020
 NQG      HNBB   NBB       single      1.010    0.020
 NQG      CAY    CBR       single      1.524    0.020
 NQG      CBR    CBH       single      1.500    0.020
 NQG      HBR    CBR       single      1.099    0.020
 NQG      NAF    CBH       single      1.332    0.020
 NQG      CBH    OAG       double      1.220    0.020
 NQG      HAF1   NAF       single      1.010    0.020
 NQG      HAF2   NAF       single      1.010    0.020
 NQG      CBM    CAY       single      1.510    0.020
 NQG      HAY1   CAY       single      1.092    0.020
 NQG      HAY2   CAY       single      1.092    0.020
 NQG      CBM    CBO       single      1.490    0.020
 NQG      CAR    CBM       double      1.387    0.020
 NQG      CBO    CAQ       double      1.390    0.020
 NQG      CBO    CBN       single      1.490    0.020
 NQG      CAQ    CAO       single      1.390    0.020
 NQG      HAQ    CAQ       single      1.083    0.020
 NQG      CAO    CAN       double      1.390    0.020
 NQG      HAO    CAO       single      1.083    0.020
 NQG      CAN    CAP       single      1.390    0.020
 NQG      HAN    CAN       single      1.083    0.020
 NQG      CAP    CBN       double      1.390    0.020
 NQG      HAP    CAP       single      1.083    0.020
 NQG      CBN    NBD       single      1.340    0.020
 NQG      NBD    CAR       single      1.350    0.020
 NQG      HNBD   NBD       single      1.040    0.020
 NQG      HAR    CAR       single      1.083    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
 NQG      OAG    CBH    NAF     123.000    3.000
 NQG      OAG    CBH    CBR     120.500    3.000
 NQG      NAF    CBH    CBR     120.000    3.000
 NQG      CBH    NAF    HAF2    120.000    3.000
 NQG      CBH    NAF    HAF1    120.000    3.000
 NQG      HAF2   NAF    HAF1    120.000    3.000
 NQG      CBH    CBR    HBR     108.810    3.000
 NQG      CBH    CBR    CAY     109.470    3.000
 NQG      CBH    CBR    NBB     111.600    3.000
 NQG      HBR    CBR    CAY     108.340    3.000
 NQG      HBR    CBR    NBB     108.550    3.000
 NQG      CAY    CBR    NBB     110.000    3.000
 NQG      CBR    CAY    HAY1    109.470    3.000
 NQG      CBR    CAY    HAY2    109.470    3.000
 NQG      CBR    CAY    CBM     109.470    3.000
 NQG      HAY1   CAY    HAY2    107.900    3.000
 NQG      HAY1   CAY    CBM     109.470    3.000
 NQG      HAY2   CAY    CBM     109.470    3.000
 NQG      CAY    CBM    CAR     126.000    3.000
 NQG      CAY    CBM    CBO     126.000    3.000
 NQG      CAR    CBM    CBO     108.000    3.000
 NQG      CBM    CAR    HAR     126.000    3.000
 NQG      CBM    CAR    NBD     108.000    3.000
 NQG      HAR    CAR    NBD     126.000    3.000
 NQG      CAR    NBD    HNBD    126.000    3.000
 NQG      CAR    NBD    CBN     108.000    3.000
 NQG      HNBD   NBD    CBN     126.000    3.000
 NQG      NBD    CBN    CAP     132.000    3.000
 NQG      NBD    CBN    CBO     108.000    3.000
 NQG      CAP    CBN    CBO     120.000    3.000
 NQG      CBN    CAP    HAP     120.000    3.000
 NQG      CBN    CAP    CAN     120.000    3.000
 NQG      HAP    CAP    CAN     120.000    3.000
 NQG      CAP    CAN    HAN     120.000    3.000
 NQG      CAP    CAN    CAO     120.000    3.000
 NQG      HAN    CAN    CAO     120.000    3.000
 NQG      CAN    CAO    HAO     120.000    3.000
 NQG      CAN    CAO    CAQ     120.000    3.000
 NQG      HAO    CAO    CAQ     120.000    3.000
 NQG      CAO    CAQ    HAQ     120.000    3.000
 NQG      CAO    CAQ    CBO     120.000    3.000
 NQG      HAQ    CAQ    CBO     120.000    3.000
 NQG      CBN    CBO    CBM     108.000    3.000
 NQG      CBN    CBO    CAQ     120.000    3.000
 NQG      CBM    CBO    CAQ     126.000    3.000
 NQG      CBR    NBB    HNBB    118.500    3.000
 NQG      CBR    NBB    CBJ     121.500    3.000
 NQG      HNBB   NBB    CBJ     120.000    3.000
 NQG      NBB    CBJ    OAI     123.000    3.000
 NQG      NBB    CBJ    CBQ     116.500    3.000
 NQG      OAI    CBJ    CBQ     120.500    3.000
 NQG      CBJ    CBQ    HBQ     108.810    3.000
 NQG      CBJ    CBQ    CAX     109.470    3.000
 NQG      CBJ    CBQ    NBA     111.600    3.000
 NQG      HBQ    CBQ    CAX     108.340    3.000
 NQG      HBQ    CBQ    NBA     108.550    3.000
 NQG      CAX    CBQ    NBA     110.000    3.000
 NQG      CBQ    CAX    HAX1    109.470    3.000
 NQG      CBQ    CAX    HAX2    109.470    3.000
 NQG      CBQ    CAX    CAU     111.000    3.000
 NQG      HAX1   CAX    HAX2    107.900    3.000
 NQG      HAX1   CAX    CAU     109.470    3.000
 NQG      HAX2   CAX    CAU     109.470    3.000
 NQG      CAX    CAU    HAU1    109.470    3.000
 NQG      CAX    CAU    HAU2    109.470    3.000
 NQG      CAX    CAU    CAV     111.000    3.000
 NQG      HAU1   CAU    HAU2    107.900    3.000
 NQG      HAU1   CAU    CAV     109.470    3.000
 NQG      HAU2   CAU    CAV     109.470    3.000
 NQG      CAU    CAV    HAV1    109.470    3.000
 NQG      CAU    CAV    HAV2    109.470    3.000
 NQG      CAU    CAV    NAZ     112.000    3.000
 NQG      HAV1   CAV    HAV2    107.900    3.000
 NQG      HAV1   CAV    NAZ     109.470    3.000
 NQG      HAV2   CAV    NAZ     109.470    3.000
 NQG      CAV    NAZ    HNAZ    118.500    3.000
 NQG      CAV    NAZ    CBG     121.500    3.000
 NQG      HNAZ   NAZ    CBG     120.000    3.000
 NQG      NAZ    CBG    NAD     120.000    3.000
 NQG      NAZ    CBG    NAE     120.000    3.000
 NQG      NAD    CBG    NAE     120.000    3.000
 NQG      CBG    NAD    HNAD    120.000    3.000
 NQG      CBG    NAE    HAE2    120.000    3.000
 NQG      CBG    NAE    HAE1    120.000    3.000
 NQG      HAE2   NAE    HAE1    120.000    3.000
 NQG      CBQ    NBA    HNBA    118.500    3.000
 NQG      CBQ    NBA    C       121.500    3.000
 NQG      HNBA   NBA    C       120.000    3.000
 NQG      NBA    C      O       123.000    3.000
 NQG      NBA    C      CA      116.500    3.000
 NQG      O      C      CA      120.500    3.000
 NQG      C      CA     HA      108.810    3.000
 NQG      C      CA     CB      109.470    3.000
 NQG      C      CA     N       111.600    3.000
 NQG      HA     CA     CB      108.340    3.000
 NQG      HA     CA     N       108.550    3.000
 NQG      CB     CA     N       110.000    3.000
 NQG      CA     CB     HB1     109.470    3.000
 NQG      CA     CB     HB2     109.470    3.000
 NQG      CA     CB     CAT     111.000    3.000
 NQG      HB1    CB     HB2     107.900    3.000
 NQG      HB1    CB     CAT     109.470    3.000
 NQG      HB2    CB     CAT     109.470    3.000
 NQG      CB     CAT    HAT1    109.470    3.000
 NQG      CB     CAT    HAT2    109.470    3.000
 NQG      CB     CAT    CAM     109.500    3.000
 NQG      HAT1   CAT    HAT2    107.900    3.000
 NQG      HAT1   CAT    CAM     109.500    3.000
 NQG      HAT2   CAT    CAM     109.500    3.000
 NQG      CAT    CAM    NAC     180.000    3.000
 NQG      CA     N      HN      118.500    3.000
 NQG      CA     N      CBK     121.500    3.000
 NQG      HN     N      CBK     120.000    3.000
 NQG      N      CBK    OAJ     123.000    3.000
 NQG      N      CBK    CBS     116.500    3.000
 NQG      OAJ    CBK    CBS     120.500    3.000
 NQG      CBK    CBS    HBS     108.810    3.000
 NQG      CBK    CBS    OAL     109.470    3.000
 NQG      CBK    CBS    CBT     109.470    3.000
 NQG      HBS    CBS    OAL     109.470    3.000
 NQG      HBS    CBS    CBT     108.340    3.000
 NQG      OAL    CBS    CBT     109.470    3.000
 NQG      CBS    OAL    HOAL    109.470    3.000
 NQG      CBS    CBT    HBT1    109.470    3.000
 NQG      CBS    CBT    HBT2    109.470    3.000
 NQG      CBS    CBT    CBL     109.470    3.000
 NQG      HBT1   CBT    HBT2    107.900    3.000
 NQG      HBT1   CBT    CBL     109.470    3.000
 NQG      HBT2   CBT    CBL     109.470    3.000
 NQG      CBT    CBL    OAK     120.500    3.000
 NQG      CBT    CBL    OBE     120.000    3.000
 NQG      OAK    CBL    OBE     119.000    3.000
 NQG      CBL    OBE    CAS     120.000    3.000
 NQG      OBE    CAS    HAS1    109.470    3.000
 NQG      OBE    CAS    HAS2    109.470    3.000
 NQG      OBE    CAS    CAA     109.470    3.000
 NQG      HAS1   CAS    HAS2    107.900    3.000
 NQG      HAS1   CAS    CAA     109.470    3.000
 NQG      HAS2   CAS    CAA     109.470    3.000
 NQG      CAS    CAA    HAA3    109.470    3.000
 NQG      CAS    CAA    HAA2    109.470    3.000
 NQG      CAS    CAA    HAA1    109.470    3.000
 NQG      HAA3   CAA    HAA2    109.470    3.000
 NQG      HAA3   CAA    HAA1    109.470    3.000
 NQG      HAA2   CAA    HAA1    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
 NQG      CONST_1  OAG    CBH    NAF    HAF1       0.000    0.000   0
 NQG      var_1    OAG    CBH    CBR    NBB      -34.981   20.000   3
 NQG      var_2    CBH    CBR    CAY    CBM      161.173   20.000   3
 NQG      var_3    CBR    CAY    CBM    CAR       89.956   20.000   2
 NQG      CONST_2  CAY    CBM    CBO    CBN      180.000    0.000   0
 NQG      CONST_3  CAY    CBM    CAR    NBD      180.000    0.000   0
 NQG      CONST_4  CBM    CAR    NBD    CBN        0.000    0.000   0
 NQG      CONST_5  CAR    NBD    CBN    CBO        0.000    0.000   0
 NQG      CONST_6  NBD    CBN    CAP    CAN      180.000    0.000   0
 NQG      CONST_7  CBN    CAP    CAN    CAO        0.000    0.000   0
 NQG      CONST_8  CAP    CAN    CAO    CAQ        0.000    0.000   0
 NQG      CONST_9  CAN    CAO    CAQ    CBO        0.000    0.000   0
 NQG      CONST_10 NBD    CBN    CBO    CBM        0.000    0.000   0
 NQG      CONST_11 CBN    CBO    CAQ    CAO        0.000    0.000   0
 NQG      var_4    CBH    CBR    NBB    CBJ     -116.645   20.000   3
 NQG      CONST_12 CBR    NBB    CBJ    CBQ      180.000    0.000   0
 NQG      var_5    NBB    CBJ    CBQ    NBA      148.739   20.000   3
 NQG      var_6    CBJ    CBQ    CAX    CAU      177.433   20.000   3
 NQG      var_7    CBQ    CAX    CAU    CAV     -177.072   20.000   3
 NQG      var_8    CAX    CAU    CAV    NAZ      178.057   20.000   3
 NQG      var_9    CAU    CAV    NAZ    CBG     -177.454   20.000   3
 NQG      CONST_13 CAV    NAZ    CBG    NAE        0.000    0.000   0
 NQG      CONST_14 NAZ    CBG    NAD    HNAD       0.000    0.000   0
 NQG      CONST_15 NAZ    CBG    NAE    HAE1       0.000    0.000   0
 NQG      var_10   CBJ    CBQ    NBA    C        -87.997   20.000   3
 NQG      CONST_16 CBQ    NBA    C      CA       180.000    0.000   0
 NQG      var_11   NBA    C      CA     N        175.932   20.000   3
 NQG      var_12   C      CA     CB     CAT      -57.455   20.000   3
 NQG      var_13   CA     CB     CAT    CAM      176.797   20.000   3
 NQG      var_14   CB     CAT    CAM    NAC     -164.651   20.000   1
 NQG      var_15   C      CA     N      CBK     -148.046   20.000   3
 NQG      CONST_17 CA     N      CBK    CBS      180.000    0.000   0
 NQG      var_16   N      CBK    CBS    CBT      -63.432   20.000   3
 NQG      var_17   CBK    CBS    OAL    HOAL     -91.769   20.000   1
 NQG      var_18   CBK    CBS    CBT    CBL      179.545   20.000   3
 NQG      var_19   CBS    CBT    CBL    OBE      178.140   20.000   3
 NQG      var_20   CBT    CBL    OBE    CAS     -179.690   20.000   1
 NQG      var_21   CBL    OBE    CAS    CAA      179.982   20.000   1
 NQG      var_22   OBE    CAS    CAA    HAA1     179.954   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
 NQG      chir_01  CBS    CBT    OAL    CBK       positiv
 NQG      chir_02  CA     N      CB     C         negativ
 NQG      chir_03  CBQ    NBA    CAX    CBJ       negativ
 NQG      chir_04  CBR    NBB    CBH    CAY       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
 NQG      plan-1    CBL       0.020
 NQG      plan-1    OBE       0.020
 NQG      plan-1    OAK       0.020
 NQG      plan-1    CBT       0.020
 NQG      plan-2    CBK       0.020
 NQG      plan-2    CBS       0.020
 NQG      plan-2    OAJ       0.020
 NQG      plan-2    N         0.020
 NQG      plan-2    HN        0.020
 NQG      plan-3    N         0.020
 NQG      plan-3    CBK       0.020
 NQG      plan-3    CA        0.020
 NQG      plan-3    HN        0.020
 NQG      plan-4    C         0.020
 NQG      plan-4    CA        0.020
 NQG      plan-4    O         0.020
 NQG      plan-4    NBA       0.020
 NQG      plan-4    HNBA      0.020
 NQG      plan-5    NBA       0.020
 NQG      plan-5    C         0.020
 NQG      plan-5    CBQ       0.020
 NQG      plan-5    HNBA      0.020
 NQG      plan-6    NAZ       0.020
 NQG      plan-6    CAV       0.020
 NQG      plan-6    CBG       0.020
 NQG      plan-6    HNAZ      0.020
 NQG      plan-7    CBG       0.020
 NQG      plan-7    NAZ       0.020
 NQG      plan-7    NAE       0.020
 NQG      plan-7    NAD       0.020
 NQG      plan-7    HNAD      0.020
 NQG      plan-7    HNAZ      0.020
 NQG      plan-7    HAE2      0.020
 NQG      plan-7    HAE1      0.020
 NQG      plan-8    NAE       0.020
 NQG      plan-8    CBG       0.020
 NQG      plan-8    HAE1      0.020
 NQG      plan-8    HAE2      0.020
 NQG      plan-9    CBJ       0.020
 NQG      plan-9    CBQ       0.020
 NQG      plan-9    OAI       0.020
 NQG      plan-9    NBB       0.020
 NQG      plan-9    HNBB      0.020
 NQG      plan-10   NBB       0.020
 NQG      plan-10   CBJ       0.020
 NQG      plan-10   CBR       0.020
 NQG      plan-10   HNBB      0.020
 NQG      plan-11   CBH       0.020
 NQG      plan-11   CBR       0.020
 NQG      plan-11   OAG       0.020
 NQG      plan-11   NAF       0.020
 NQG      plan-11   HAF2      0.020
 NQG      plan-11   HAF1      0.020
 NQG      plan-12   NAF       0.020
 NQG      plan-12   CBH       0.020
 NQG      plan-12   HAF1      0.020
 NQG      plan-12   HAF2      0.020
 NQG      plan-13   CBM       0.020
 NQG      plan-13   CAY       0.020
 NQG      plan-13   CBO       0.020
 NQG      plan-13   CAR       0.020
 NQG      plan-13   NBD       0.020
 NQG      plan-13   CAQ       0.020
 NQG      plan-13   CBN       0.020
 NQG      plan-13   CAO       0.020
 NQG      plan-13   CAN       0.020
 NQG      plan-13   CAP       0.020
 NQG      plan-13   HAQ       0.020
 NQG      plan-13   HAO       0.020
 NQG      plan-13   HAN       0.020
 NQG      plan-13   HAP       0.020
 NQG      plan-13   HNBD      0.020
 NQG      plan-13   HAR       0.020
# ------------------------------------------------------
