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
NQI      NQI 'N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDRO' non-polymer        83  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NQI
#
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
 NQI           OAG    O    O         0.000      0.000    0.000    0.000
 NQI           CBG    C    C         0.000     -0.576    0.964    0.500
 NQI           NAF    N    NH2       0.000     -0.173    2.269    0.314
 NQI           HAF2   H    H         0.000     -0.680    3.040    0.747
 NQI           HAF1   H    H         0.000      0.639    2.489   -0.261
 NQI           CBQ    C    CH1       0.000     -1.837    0.851    1.344
 NQI           HBQ    H    H         0.000     -2.408    1.787    1.261
 NQI           CAX    C    CH2       0.000     -1.477    0.615    2.815
 NQI           HAX1   H    H         0.000     -0.882    1.465    3.154
 NQI           HAX2   H    H         0.000     -0.874   -0.294    2.868
 NQI           CBL    C    CR5       0.000     -2.693    0.466    3.697
 NQI           CAR    C    CR15      0.000     -3.309   -0.712    3.968
 NQI           HAR    H    H         0.000     -3.024   -1.690    3.600
 NQI           NBC    N    NR15      0.000     -4.360   -0.427    4.798
 NQI           HNBC   H    H         0.000     -5.024   -1.130    5.181
 NQI           CBM    C    CR56      0.000     -4.411    0.925    5.052
 NQI           CAP    C    CR16      0.000     -5.305    1.665    5.836
 NQI           HAP    H    H         0.000     -6.118    1.184    6.365
 NQI           CAN    C    CR16      0.000     -5.109    3.046    5.910
 NQI           HAN    H    H         0.000     -5.781    3.649    6.509
 NQI           CAO    C    CR16      0.000     -4.062    3.661    5.227
 NQI           HAO    H    H         0.000     -3.932    4.734    5.300
 NQI           CAQ    C    CR16      0.000     -3.175    2.909    4.447
 NQI           HAQ    H    H         0.000     -2.363    3.394    3.919
 NQI           CBN    C    CR56      0.000     -3.353    1.514    4.357
 NQI           NBB    N    NH1       0.000     -2.622   -0.229    0.793
 NQI           HNBB   H    H         0.000     -2.239   -1.163    0.812
 NQI           CBI    C    C         0.000     -3.879   -0.040    0.238
 NQI           OAI    O    O         0.000     -4.456    1.042    0.153
 NQI           CBP    C    CH1       0.000     -4.479   -1.335   -0.302
 NQI           HBP    H    H         0.000     -4.119   -2.184    0.296
 NQI           CAW    C    CH2       0.000     -4.138   -1.569   -1.781
 NQI           HAW1   H    H         0.000     -3.051   -1.561   -1.886
 NQI           HAW2   H    H         0.000     -4.564   -0.748   -2.363
 NQI           CAT    C    CH2       0.000     -4.694   -2.905   -2.295
 NQI           HAT1   H    H         0.000     -5.782   -2.869   -2.210
 NQI           HAT2   H    H         0.000     -4.306   -3.698   -1.652
 NQI           CAU    C    CH2       0.000     -4.303   -3.185   -3.744
 NQI           HAU1   H    H         0.000     -4.692   -4.164   -4.031
 NQI           HAU2   H    H         0.000     -3.214   -3.191   -3.820
 NQI           NAY    N    NH1       0.000     -4.843   -2.176   -4.623
 NQI           HNAY   H    H         0.000     -4.245   -1.387   -4.823
 NQI           CBF    C    C         0.000     -6.087   -2.173   -5.220
 NQI           NAD    N    NH2       0.000     -6.390   -1.104   -6.024
 NQI           HAD2   H    H         0.000     -7.292   -1.044   -6.492
 NQI           HAD1   H    H         0.000     -5.718   -0.353   -6.166
 NQI           NAE    N    N         0.000     -6.935   -3.148   -5.023
 NQI           HNAE   H    H         0.000     -7.802   -3.141   -5.441
 NQI           NAZ    N    NH1       0.000     -5.927   -1.200   -0.137
 NQI           HNAZ   H    H         0.000     -6.473   -0.820   -0.897
 NQI           C      C    C         0.000     -6.566   -1.577    1.024
 NQI           O      O    O         0.000     -6.018   -2.050    2.018
 NQI           CA     C    CH1       0.000     -8.074   -1.384    0.917
 NQI           HA     H    H         0.000     -8.442   -1.930    0.037
 NQI           CB     C    CH2       0.000     -8.414    0.102    0.761
 NQI           HB1    H    H         0.000     -9.500    0.195    0.692
 NQI           HB2    H    H         0.000     -7.960    0.457   -0.167
 NQI           CAM    C    C1        0.000     -7.912    0.924    1.913
 NQI           HAM    H    H         0.000     -6.850    0.946    2.094
 NQI           CAA    C    C2        0.000     -8.702    1.631    2.729
 NQI           HAA2   H    H         0.000     -9.773    1.635    2.583
 NQI           HAA1   H    H         0.000     -8.276    2.203    3.541
 NQI           N      N    NH1       0.000     -8.668   -1.950    2.103
 NQI           HN     H    H         0.000     -8.156   -1.902    2.972
 NQI           CBJ    C    C         0.000     -9.915   -2.560    2.097
 NQI           OAJ    O    O         0.000    -10.634   -2.682    1.107
 NQI           CBR    C    CH1       0.000    -10.329   -3.058    3.476
 NQI           HBR    H    H         0.000     -9.577   -3.772    3.838
 NQI           OAL    O    OH1       0.000    -11.579   -3.724    3.362
 NQI           HOAL   H    H         0.000    -12.177   -3.402    4.049
 NQI           CBS    C    CH2       0.000    -10.443   -1.906    4.476
 NQI           HBS1   H    H         0.000     -9.461   -1.438    4.566
 NQI           HBS2   H    H         0.000    -10.735   -2.324    5.442
 NQI           CBK    C    C         0.000    -11.461   -0.872    4.044
 NQI           OAK    O    O        -0.500    -12.127   -0.908    2.986
 NQI           OBD    O    O2       -0.500    -11.529    0.018    4.921
 NQI           CAS    C    CH2       0.000    -12.469    1.154    4.740
 NQI           HAS1   H    H         0.000    -13.475    0.739    4.647
 NQI           HAS2   H    H         0.000    -12.198    1.661    3.812
 NQI           CAB    C    CH3       0.000    -12.432    2.141    5.886
 NQI           HAB3   H    H         0.000    -12.695    1.648    6.786
 NQI           HAB2   H    H         0.000    -11.456    2.542    5.976
 NQI           HAB1   H    H         0.000    -13.120    2.925    5.700
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
 NQI      OAG    n/a    CBG    START
 NQI      CBG    OAG    CBQ    .
 NQI      NAF    CBG    HAF1   .
 NQI      HAF2   NAF    .      .
 NQI      HAF1   NAF    .      .
 NQI      CBQ    CBG    NBB    .
 NQI      HBQ    CBQ    .      .
 NQI      CAX    CBQ    CBL    .
 NQI      HAX1   CAX    .      .
 NQI      HAX2   CAX    .      .
 NQI      CBL    CAX    CAR    .
 NQI      CAR    CBL    NBC    .
 NQI      HAR    CAR    .      .
 NQI      NBC    CAR    CBM    .
 NQI      HNBC   NBC    .      .
 NQI      CBM    NBC    CBN    .
 NQI      CAP    CBM    CAN    .
 NQI      HAP    CAP    .      .
 NQI      CAN    CAP    CAO    .
 NQI      HAN    CAN    .      .
 NQI      CAO    CAN    CAQ    .
 NQI      HAO    CAO    .      .
 NQI      CAQ    CAO    HAQ    .
 NQI      HAQ    CAQ    .      .
 NQI      CBN    CBM    .      .
 NQI      NBB    CBQ    CBI    .
 NQI      HNBB   NBB    .      .
 NQI      CBI    NBB    CBP    .
 NQI      OAI    CBI    .      .
 NQI      CBP    CBI    NAZ    .
 NQI      HBP    CBP    .      .
 NQI      CAW    CBP    CAT    .
 NQI      HAW1   CAW    .      .
 NQI      HAW2   CAW    .      .
 NQI      CAT    CAW    CAU    .
 NQI      HAT1   CAT    .      .
 NQI      HAT2   CAT    .      .
 NQI      CAU    CAT    NAY    .
 NQI      HAU1   CAU    .      .
 NQI      HAU2   CAU    .      .
 NQI      NAY    CAU    CBF    .
 NQI      HNAY   NAY    .      .
 NQI      CBF    NAY    NAE    .
 NQI      NAD    CBF    HAD1   .
 NQI      HAD2   NAD    .      .
 NQI      HAD1   NAD    .      .
 NQI      NAE    CBF    HNAE   .
 NQI      HNAE   NAE    .      .
 NQI      NAZ    CBP    C      .
 NQI      HNAZ   NAZ    .      .
 NQI      C      NAZ    CA     .
 NQI      O      C      .      .
 NQI      CA     C      N      .
 NQI      HA     CA     .      .
 NQI      CB     CA     CAM    .
 NQI      HB1    CB     .      .
 NQI      HB2    CB     .      .
 NQI      CAM    CB     CAA    .
 NQI      HAM    CAM    .      .
 NQI      CAA    CAM    HAA1   .
 NQI      HAA2   CAA    .      .
 NQI      HAA1   CAA    .      .
 NQI      N      CA     CBJ    .
 NQI      HN     N      .      .
 NQI      CBJ    N      CBR    .
 NQI      OAJ    CBJ    .      .
 NQI      CBR    CBJ    CBS    .
 NQI      HBR    CBR    .      .
 NQI      OAL    CBR    HOAL   .
 NQI      HOAL   OAL    .      .
 NQI      CBS    CBR    CBK    .
 NQI      HBS1   CBS    .      .
 NQI      HBS2   CBS    .      .
 NQI      CBK    CBS    OBD    .
 NQI      OAK    CBK    .      .
 NQI      OBD    CBK    CAS    .
 NQI      CAS    OBD    CAB    .
 NQI      HAS1   CAS    .      .
 NQI      HAS2   CAS    .      .
 NQI      CAB    CAS    HAB1   .
 NQI      HAB3   CAB    .      .
 NQI      HAB2   CAB    .      .
 NQI      HAB1   CAB    .      END
 NQI      CBL    CBN    .    ADD
 NQI      CBN    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
 NQI      CAB    CAS       single      1.513    0.020
 NQI      HAB1   CAB       single      1.059    0.020
 NQI      HAB2   CAB       single      1.059    0.020
 NQI      HAB3   CAB       single      1.059    0.020
 NQI      CAS    OBD       single      1.426    0.020
 NQI      HAS1   CAS       single      1.092    0.020
 NQI      HAS2   CAS       single      1.092    0.020
 NQI      OBD    CBK       deloc       1.454    0.020
 NQI      CBK    CBS       single      1.510    0.020
 NQI      OAK    CBK       deloc       1.220    0.020
 NQI      CBS    CBR       single      1.524    0.020
 NQI      HBS1   CBS       single      1.092    0.020
 NQI      HBS2   CBS       single      1.092    0.020
 NQI      OAL    CBR       single      1.432    0.020
 NQI      CBR    CBJ       single      1.500    0.020
 NQI      HBR    CBR       single      1.099    0.020
 NQI      HOAL   OAL       single      0.967    0.020
 NQI      CBJ    N         single      1.330    0.020
 NQI      OAJ    CBJ       double      1.220    0.020
 NQI      N      CA        single      1.450    0.020
 NQI      HN     N         single      1.010    0.020
 NQI      CA     C         single      1.500    0.020
 NQI      CB     CA        single      1.524    0.020
 NQI      HA     CA        single      1.099    0.020
 NQI      CAM    CB        single      1.510    0.020
 NQI      HB1    CB        single      1.092    0.020
 NQI      HB2    CB        single      1.092    0.020
 NQI      CAA    CAM       double      1.320    0.020
 NQI      HAM    CAM       single      1.077    0.020
 NQI      HAA1   CAA       single      1.077    0.020
 NQI      HAA2   CAA       single      1.077    0.020
 NQI      O      C         double      1.220    0.020
 NQI      C      NAZ       single      1.330    0.020
 NQI      NAZ    CBP       single      1.450    0.020
 NQI      HNAZ   NAZ       single      1.010    0.020
 NQI      CBP    CBI       single      1.500    0.020
 NQI      CAW    CBP       single      1.524    0.020
 NQI      HBP    CBP       single      1.099    0.020
 NQI      CAT    CAW       single      1.524    0.020
 NQI      HAW1   CAW       single      1.092    0.020
 NQI      HAW2   CAW       single      1.092    0.020
 NQI      CAU    CAT       single      1.524    0.020
 NQI      HAT1   CAT       single      1.092    0.020
 NQI      HAT2   CAT       single      1.092    0.020
 NQI      NAY    CAU       single      1.450    0.020
 NQI      HAU1   CAU       single      1.092    0.020
 NQI      HAU2   CAU       single      1.092    0.020
 NQI      CBF    NAY       single      1.330    0.020
 NQI      HNAY   NAY       single      1.010    0.020
 NQI      NAD    CBF       single      1.332    0.020
 NQI      NAE    CBF       double      1.260    0.020
 NQI      HNAE   NAE       single      0.954    0.020
 NQI      HAD1   NAD       single      1.010    0.020
 NQI      HAD2   NAD       single      1.010    0.020
 NQI      OAI    CBI       double      1.220    0.020
 NQI      CBI    NBB       single      1.330    0.020
 NQI      NBB    CBQ       single      1.450    0.020
 NQI      HNBB   NBB       single      1.010    0.020
 NQI      CAX    CBQ       single      1.524    0.020
 NQI      CBQ    CBG       single      1.500    0.020
 NQI      HBQ    CBQ       single      1.099    0.020
 NQI      CBG    OAG       double      1.220    0.020
 NQI      NAF    CBG       single      1.332    0.020
 NQI      HAF1   NAF       single      1.010    0.020
 NQI      HAF2   NAF       single      1.010    0.020
 NQI      CBL    CAX       single      1.510    0.020
 NQI      HAX1   CAX       single      1.092    0.020
 NQI      HAX2   CAX       single      1.092    0.020
 NQI      CBL    CBN       single      1.490    0.020
 NQI      CAR    CBL       double      1.387    0.020
 NQI      CBN    CAQ       double      1.390    0.020
 NQI      CBN    CBM       single      1.490    0.020
 NQI      CAQ    CAO       single      1.390    0.020
 NQI      HAQ    CAQ       single      1.083    0.020
 NQI      CAO    CAN       double      1.390    0.020
 NQI      HAO    CAO       single      1.083    0.020
 NQI      CAN    CAP       single      1.390    0.020
 NQI      HAN    CAN       single      1.083    0.020
 NQI      CAP    CBM       double      1.390    0.020
 NQI      HAP    CAP       single      1.083    0.020
 NQI      CBM    NBC       single      1.340    0.020
 NQI      NBC    CAR       single      1.350    0.020
 NQI      HNBC   NBC       single      1.040    0.020
 NQI      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
 NQI      OAG    CBG    NAF     123.000    3.000
 NQI      OAG    CBG    CBQ     120.500    3.000
 NQI      NAF    CBG    CBQ     120.000    3.000
 NQI      CBG    NAF    HAF2    120.000    3.000
 NQI      CBG    NAF    HAF1    120.000    3.000
 NQI      HAF2   NAF    HAF1    120.000    3.000
 NQI      CBG    CBQ    HBQ     108.810    3.000
 NQI      CBG    CBQ    CAX     109.470    3.000
 NQI      CBG    CBQ    NBB     111.600    3.000
 NQI      HBQ    CBQ    CAX     108.340    3.000
 NQI      HBQ    CBQ    NBB     108.550    3.000
 NQI      CAX    CBQ    NBB     110.000    3.000
 NQI      CBQ    CAX    HAX1    109.470    3.000
 NQI      CBQ    CAX    HAX2    109.470    3.000
 NQI      CBQ    CAX    CBL     109.470    3.000
 NQI      HAX1   CAX    HAX2    107.900    3.000
 NQI      HAX1   CAX    CBL     109.470    3.000
 NQI      HAX2   CAX    CBL     109.470    3.000
 NQI      CAX    CBL    CAR     126.000    3.000
 NQI      CAX    CBL    CBN     126.000    3.000
 NQI      CAR    CBL    CBN     108.000    3.000
 NQI      CBL    CAR    HAR     126.000    3.000
 NQI      CBL    CAR    NBC     108.000    3.000
 NQI      HAR    CAR    NBC     126.000    3.000
 NQI      CAR    NBC    HNBC    126.000    3.000
 NQI      CAR    NBC    CBM     108.000    3.000
 NQI      HNBC   NBC    CBM     126.000    3.000
 NQI      NBC    CBM    CAP     132.000    3.000
 NQI      NBC    CBM    CBN     108.000    3.000
 NQI      CAP    CBM    CBN     120.000    3.000
 NQI      CBM    CAP    HAP     120.000    3.000
 NQI      CBM    CAP    CAN     120.000    3.000
 NQI      HAP    CAP    CAN     120.000    3.000
 NQI      CAP    CAN    HAN     120.000    3.000
 NQI      CAP    CAN    CAO     120.000    3.000
 NQI      HAN    CAN    CAO     120.000    3.000
 NQI      CAN    CAO    HAO     120.000    3.000
 NQI      CAN    CAO    CAQ     120.000    3.000
 NQI      HAO    CAO    CAQ     120.000    3.000
 NQI      CAO    CAQ    HAQ     120.000    3.000
 NQI      CAO    CAQ    CBN     120.000    3.000
 NQI      HAQ    CAQ    CBN     120.000    3.000
 NQI      CBM    CBN    CBL     108.000    3.000
 NQI      CBM    CBN    CAQ     120.000    3.000
 NQI      CBL    CBN    CAQ     126.000    3.000
 NQI      CBQ    NBB    HNBB    118.500    3.000
 NQI      CBQ    NBB    CBI     121.500    3.000
 NQI      HNBB   NBB    CBI     120.000    3.000
 NQI      NBB    CBI    OAI     123.000    3.000
 NQI      NBB    CBI    CBP     116.500    3.000
 NQI      OAI    CBI    CBP     120.500    3.000
 NQI      CBI    CBP    HBP     108.810    3.000
 NQI      CBI    CBP    CAW     109.470    3.000
 NQI      CBI    CBP    NAZ     111.600    3.000
 NQI      HBP    CBP    CAW     108.340    3.000
 NQI      HBP    CBP    NAZ     108.550    3.000
 NQI      CAW    CBP    NAZ     110.000    3.000
 NQI      CBP    CAW    HAW1    109.470    3.000
 NQI      CBP    CAW    HAW2    109.470    3.000
 NQI      CBP    CAW    CAT     111.000    3.000
 NQI      HAW1   CAW    HAW2    107.900    3.000
 NQI      HAW1   CAW    CAT     109.470    3.000
 NQI      HAW2   CAW    CAT     109.470    3.000
 NQI      CAW    CAT    HAT1    109.470    3.000
 NQI      CAW    CAT    HAT2    109.470    3.000
 NQI      CAW    CAT    CAU     111.000    3.000
 NQI      HAT1   CAT    HAT2    107.900    3.000
 NQI      HAT1   CAT    CAU     109.470    3.000
 NQI      HAT2   CAT    CAU     109.470    3.000
 NQI      CAT    CAU    HAU1    109.470    3.000
 NQI      CAT    CAU    HAU2    109.470    3.000
 NQI      CAT    CAU    NAY     112.000    3.000
 NQI      HAU1   CAU    HAU2    107.900    3.000
 NQI      HAU1   CAU    NAY     109.470    3.000
 NQI      HAU2   CAU    NAY     109.470    3.000
 NQI      CAU    NAY    HNAY    118.500    3.000
 NQI      CAU    NAY    CBF     121.500    3.000
 NQI      HNAY   NAY    CBF     120.000    3.000
 NQI      NAY    CBF    NAD     120.000    3.000
 NQI      NAY    CBF    NAE     120.000    3.000
 NQI      NAD    CBF    NAE     120.000    3.000
 NQI      CBF    NAD    HAD2    120.000    3.000
 NQI      CBF    NAD    HAD1    120.000    3.000
 NQI      HAD2   NAD    HAD1    120.000    3.000
 NQI      CBF    NAE    HNAE    120.000    3.000
 NQI      CBP    NAZ    HNAZ    118.500    3.000
 NQI      CBP    NAZ    C       121.500    3.000
 NQI      HNAZ   NAZ    C       120.000    3.000
 NQI      NAZ    C      O       123.000    3.000
 NQI      NAZ    C      CA      116.500    3.000
 NQI      O      C      CA      120.500    3.000
 NQI      C      CA     HA      108.810    3.000
 NQI      C      CA     CB      109.470    3.000
 NQI      C      CA     N       111.600    3.000
 NQI      HA     CA     CB      108.340    3.000
 NQI      HA     CA     N       108.550    3.000
 NQI      CB     CA     N       110.000    3.000
 NQI      CA     CB     HB1     109.470    3.000
 NQI      CA     CB     HB2     109.470    3.000
 NQI      CA     CB     CAM     109.470    3.000
 NQI      HB1    CB     HB2     107.900    3.000
 NQI      HB1    CB     CAM     109.470    3.000
 NQI      HB2    CB     CAM     109.470    3.000
 NQI      CB     CAM    HAM     120.000    3.000
 NQI      CB     CAM    CAA     120.000    3.000
 NQI      HAM    CAM    CAA     120.000    3.000
 NQI      CAM    CAA    HAA2    120.000    3.000
 NQI      CAM    CAA    HAA1    120.000    3.000
 NQI      HAA2   CAA    HAA1    120.000    3.000
 NQI      CA     N      HN      118.500    3.000
 NQI      CA     N      CBJ     121.500    3.000
 NQI      HN     N      CBJ     120.000    3.000
 NQI      N      CBJ    OAJ     123.000    3.000
 NQI      N      CBJ    CBR     116.500    3.000
 NQI      OAJ    CBJ    CBR     120.500    3.000
 NQI      CBJ    CBR    HBR     108.810    3.000
 NQI      CBJ    CBR    OAL     109.470    3.000
 NQI      CBJ    CBR    CBS     109.470    3.000
 NQI      HBR    CBR    OAL     109.470    3.000
 NQI      HBR    CBR    CBS     108.340    3.000
 NQI      OAL    CBR    CBS     109.470    3.000
 NQI      CBR    OAL    HOAL    109.470    3.000
 NQI      CBR    CBS    HBS1    109.470    3.000
 NQI      CBR    CBS    HBS2    109.470    3.000
 NQI      CBR    CBS    CBK     109.470    3.000
 NQI      HBS1   CBS    HBS2    107.900    3.000
 NQI      HBS1   CBS    CBK     109.470    3.000
 NQI      HBS2   CBS    CBK     109.470    3.000
 NQI      CBS    CBK    OAK     120.500    3.000
 NQI      CBS    CBK    OBD     120.000    3.000
 NQI      OAK    CBK    OBD     119.000    3.000
 NQI      CBK    OBD    CAS     120.000    3.000
 NQI      OBD    CAS    HAS1    109.470    3.000
 NQI      OBD    CAS    HAS2    109.470    3.000
 NQI      OBD    CAS    CAB     109.470    3.000
 NQI      HAS1   CAS    HAS2    107.900    3.000
 NQI      HAS1   CAS    CAB     109.470    3.000
 NQI      HAS2   CAS    CAB     109.470    3.000
 NQI      CAS    CAB    HAB3    109.470    3.000
 NQI      CAS    CAB    HAB2    109.470    3.000
 NQI      CAS    CAB    HAB1    109.470    3.000
 NQI      HAB3   CAB    HAB2    109.470    3.000
 NQI      HAB3   CAB    HAB1    109.470    3.000
 NQI      HAB2   CAB    HAB1    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
 NQI      CONST_1  OAG    CBG    NAF    HAF1       0.000    0.000   0
 NQI      var_1    OAG    CBG    CBQ    NBB      -35.037   20.000   3
 NQI      var_2    CBG    CBQ    CAX    CBL     -178.792   20.000   3
 NQI      var_3    CBQ    CAX    CBL    CAR       89.982   20.000   2
 NQI      CONST_2  CAX    CBL    CBN    CBM      180.000    0.000   0
 NQI      CONST_3  CAX    CBL    CAR    NBC      180.000    0.000   0
 NQI      CONST_4  CBL    CAR    NBC    CBM        0.000    0.000   0
 NQI      CONST_5  CAR    NBC    CBM    CBN        0.000    0.000   0
 NQI      CONST_6  NBC    CBM    CAP    CAN      180.000    0.000   0
 NQI      CONST_7  CBM    CAP    CAN    CAO        0.000    0.000   0
 NQI      CONST_8  CAP    CAN    CAO    CAQ        0.000    0.000   0
 NQI      CONST_9  CAN    CAO    CAQ    CBN        0.000    0.000   0
 NQI      CONST_10 NBC    CBM    CBN    CBL        0.000    0.000   0
 NQI      CONST_11 CBM    CBN    CAQ    CAO        0.000    0.000   0
 NQI      var_4    CBG    CBQ    NBB    CBI     -116.609   20.000   3
 NQI      CONST_12 CBQ    NBB    CBI    CBP      180.000    0.000   0
 NQI      var_5    NBB    CBI    CBP    NAZ      148.779   20.000   3
 NQI      var_6    CBI    CBP    CAW    CAT      177.470   20.000   3
 NQI      var_7    CBP    CAW    CAT    CAU     -177.097   20.000   3
 NQI      var_8    CAW    CAT    CAU    NAY      -61.984   20.000   3
 NQI      var_9    CAT    CAU    NAY    CBF      -87.397   20.000   3
 NQI      CONST_13 CAU    NAY    CBF    NAE        0.000    0.000   0
 NQI      CONST_14 NAY    CBF    NAD    HAD1       0.000    0.000   0
 NQI      CONST_15 NAY    CBF    NAE    HNAE     180.000    0.000   0
 NQI      var_10   CBI    CBP    NAZ    C        -88.126   20.000   3
 NQI      CONST_16 CBP    NAZ    C      CA       180.000    0.000   0
 NQI      var_11   NAZ    C      CA     N        173.163   20.000   3
 NQI      var_12   C      CA     CB     CAM      -58.925   20.000   3
 NQI      var_13   CA     CB     CAM    CAA     -118.790   20.000   1
 NQI      CONST_17 CB     CAM    CAA    HAA1    -179.959    0.000   0
 NQI      var_14   C      CA     N      CBJ     -146.751   20.000   3
 NQI      CONST_18 CA     N      CBJ    CBR      180.000    0.000   0
 NQI      var_15   N      CBJ    CBR    CBS       61.735   20.000   3
 NQI      var_16   CBJ    CBR    OAL    HOAL    -131.921   20.000   1
 NQI      var_17   CBJ    CBR    CBS    CBK       59.498   20.000   3
 NQI      var_18   CBR    CBS    CBK    OBD      178.177   20.000   3
 NQI      var_19   CBS    CBK    OBD    CAS     -179.631   20.000   1
 NQI      var_20   CBK    OBD    CAS    CAB      179.999   20.000   1
 NQI      var_21   OBD    CAS    CAB    HAB1     179.988   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
 NQI      chir_01  CBR    CBS    OAL    CBJ       negativ
 NQI      chir_02  CA     N      CB     C         negativ
 NQI      chir_03  CBP    NAZ    CAW    CBI       negativ
 NQI      chir_04  CBQ    NBB    CBG    CAX       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
 NQI      plan-1    CBK       0.020
 NQI      plan-1    OBD       0.020
 NQI      plan-1    OAK       0.020
 NQI      plan-1    CBS       0.020
 NQI      plan-2    CBJ       0.020
 NQI      plan-2    CBR       0.020
 NQI      plan-2    OAJ       0.020
 NQI      plan-2    N         0.020
 NQI      plan-2    HN        0.020
 NQI      plan-3    N         0.020
 NQI      plan-3    CBJ       0.020
 NQI      plan-3    CA        0.020
 NQI      plan-3    HN        0.020
 NQI      plan-4    CAM       0.020
 NQI      plan-4    CB        0.020
 NQI      plan-4    CAA       0.020
 NQI      plan-4    HAM       0.020
 NQI      plan-4    HAA1      0.020
 NQI      plan-4    HAA2      0.020
 NQI      plan-5    C         0.020
 NQI      plan-5    CA        0.020
 NQI      plan-5    O         0.020
 NQI      plan-5    NAZ       0.020
 NQI      plan-5    HNAZ      0.020
 NQI      plan-6    NAZ       0.020
 NQI      plan-6    C         0.020
 NQI      plan-6    CBP       0.020
 NQI      plan-6    HNAZ      0.020
 NQI      plan-7    NAY       0.020
 NQI      plan-7    CAU       0.020
 NQI      plan-7    CBF       0.020
 NQI      plan-7    HNAY      0.020
 NQI      plan-8    CBF       0.020
 NQI      plan-8    NAY       0.020
 NQI      plan-8    NAE       0.020
 NQI      plan-8    NAD       0.020
 NQI      plan-8    HNAE      0.020
 NQI      plan-8    HNAY      0.020
 NQI      plan-8    HAD2      0.020
 NQI      plan-8    HAD1      0.020
 NQI      plan-9    NAD       0.020
 NQI      plan-9    CBF       0.020
 NQI      plan-9    HAD1      0.020
 NQI      plan-9    HAD2      0.020
 NQI      plan-10   CBI       0.020
 NQI      plan-10   CBP       0.020
 NQI      plan-10   OAI       0.020
 NQI      plan-10   NBB       0.020
 NQI      plan-10   HNBB      0.020
 NQI      plan-11   NBB       0.020
 NQI      plan-11   CBI       0.020
 NQI      plan-11   CBQ       0.020
 NQI      plan-11   HNBB      0.020
 NQI      plan-12   CBG       0.020
 NQI      plan-12   CBQ       0.020
 NQI      plan-12   OAG       0.020
 NQI      plan-12   NAF       0.020
 NQI      plan-12   HAF2      0.020
 NQI      plan-12   HAF1      0.020
 NQI      plan-13   NAF       0.020
 NQI      plan-13   CBG       0.020
 NQI      plan-13   HAF1      0.020
 NQI      plan-13   HAF2      0.020
 NQI      plan-14   CBL       0.020
 NQI      plan-14   CAX       0.020
 NQI      plan-14   CBN       0.020
 NQI      plan-14   CAR       0.020
 NQI      plan-14   NBC       0.020
 NQI      plan-14   CAQ       0.020
 NQI      plan-14   CBM       0.020
 NQI      plan-14   CAO       0.020
 NQI      plan-14   CAN       0.020
 NQI      plan-14   CAP       0.020
 NQI      plan-14   HAQ       0.020
 NQI      plan-14   HAO       0.020
 NQI      plan-14   HAN       0.020
 NQI      plan-14   HAP       0.020
 NQI      plan-14   HNBC      0.020
 NQI      plan-14   HAR       0.020
# ------------------------------------------------------
