# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 19:37:42 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CIQ  CIQ  2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine  ligand  84  37  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CIQ  N1    N  N     0  -0.498   -2.2175  -1.1176  -0.3405
 CIQ  C2    C  CR6   0   0.373   -1.2577  -2.0492  -0.2434
 CIQ  N3    N  N     0  -0.475    0.0300  -1.8265  -0.1786
 CIQ  C4    C  CR66  0   0.235    0.4297  -0.5320  -0.2155
 CIQ  C5    C  CR66  0  -0.006   -0.4780   0.5316  -0.3155
 CIQ  C6    C  CR6   0   0.519   -1.8610   0.1571  -0.3778
 CIQ  CAA   C  CH3   0  -0.442    1.0515   4.4632  -0.4390
 CIQ  CAB   C  CH3   0  -0.698   -8.9110   0.9781   1.8056
 CIQ  CAC   C  CH3   0  -0.663   -8.9862   2.8917   0.2371
 CIQ  CAD   C  CR16  0  -0.477    1.8128  -0.2516  -0.1507
 CIQ  CAE   C  CR16  0  -0.476    0.0010   1.8605  -0.3553
 CIQ  CAF   C  CH2   0  -0.430   -1.1698  -6.3919  -0.1298
 CIQ  CAG   C  CH2   0  -0.434   -1.6692  -5.6481   1.1037
 CIQ  CAH   C  CH2   0  -0.434   -1.6403  -5.7094  -1.4093
 CIQ  CAI   C  CH2   0  -0.462   10.6544   0.3699   0.2082
 CIQ  CAJ   C  CH2   0  -0.468   10.1972   1.5317   1.1141
 CIQ  CAK   C  CH2   0  -0.483    5.9064   1.0521  -0.0034
 CIQ  CAL   C  CH2   0  -0.174    4.5478   0.3874  -0.0663
 CIQ  CAM   C  CH2   0  -0.416   -1.2464  -4.1832   1.0766
 CIQ  CAN   C  CH2   0  -0.417   -1.2183  -4.2444  -1.4439
 CIQ  CAO   C  CH2   0  -0.451   -5.0145   1.9427  -1.1040
 CIQ  CAP   C  CH2   0  -0.430   -4.7723   0.5379   0.9307
 CIQ  CAQ   C  CH2   0  -0.274    9.3799  -0.4327  -0.0253
 CIQ  CAR   C  CH2   0  -0.282    8.6693   1.3995   1.1720
 CIQ  CAS   C  CH2   0  -0.260    7.0074   0.0017   0.0605
 CIQ  CAT   C  CH2   0  -0.290   -6.5118   1.6972  -1.0105
 CIQ  CAU   C  CH2   0  -0.289   -6.2831   0.3592   0.9360
 CIQ  NAX   N  NH1   0  -0.686   -2.8251   1.0830  -0.4940
 CIQ  CBA   C  CR6   0   0.328    1.3432   2.1228  -0.2878
 CIQ  CBB   C  CR6   0   0.339    2.2712   1.0394  -0.1816
 CIQ  CBG   C  CH1   0  -0.045   -8.4137   1.4918   0.4581
 CIQ  CBH   C  CH1   0  -0.059   -4.2455   0.7906  -0.4763
 CIQ  CBI   C  CH1   0  -0.325   -1.7101  -3.4852  -0.2063
 CIQ  NBJ   N  NT    0  -0.428    8.3331   0.5728   0.0233
 CIQ  NBK   N  NT    0  -0.422   -6.9497   1.5184   0.3649
 CIQ  HAA   H  HCH3  0   0.264    1.6935   5.3401  -0.4494
 CIQ  HAAA  H  HCH3  0   0.231    0.4757   4.4370  -1.3680
 CIQ  HAAB  H  HCH3  0   0.230    0.3600   4.5432   0.4040
 CIQ  HAB   H  HCH3  0   0.223   -8.4574   1.5303   2.6318
 CIQ  HABA  H  HCH3  0   0.238   -9.9905   1.1172   1.8669
 CIQ  HABB  H  HCH3  0   0.237   -8.7172  -0.0832   1.9549
 CIQ  HAC   H  HCH3  0   0.217   -8.6351   3.5717   1.0156
 CIQ  HACA  H  HCH3  0   0.231   -8.7196   3.3223  -0.7276
 CIQ  HACB  H  HCH3  0   0.224  -10.0755   2.8626   0.2807
 CIQ  HAD   H  HCR6  0   0.281    2.4865  -1.0941  -0.0792
 CIQ  HAE   H  HCR6  0   0.278   -0.6927   2.6854  -0.4392
 CIQ  HAF   H  HCH2  0   0.208   -0.0745  -6.4143  -0.1164
 CIQ  HAFA  H  HCH2  0   0.226   -1.5027  -7.4325  -0.1080
 CIQ  HAG   H  HCH2  0   0.209   -2.7619  -5.7136   1.1517
 CIQ  HAGA  H  HCH2  0   0.226   -1.2925  -6.1242   2.0126
 CIQ  HAH   H  HCH2  0   0.227   -1.2433  -6.2291  -2.2850
 CIQ  HAHA  H  HCH2  0   0.209   -2.7317  -5.7774  -1.4782
 CIQ  HAIA  H  HCH2  0   0.233   11.4400  -0.2357   0.6594
 CIQ  HAJ   H  HCH2  0   0.234   10.6281   1.4703   2.1130
 CIQ  HAJA  H  HCH2  0   0.236   10.4958   2.4932   0.6968
 CIQ  HAK   H  HCH2  0   0.237    6.0545   1.6814  -0.8847
 CIQ  HAKA  H  HCH2  0   0.243    5.9487   1.7015   0.8744
 CIQ  HAL   H  HCH2  0   0.228    4.4745  -0.2558  -0.9508
 CIQ  HALA  H  HCH2  0   0.227    4.3919  -0.2461   0.8146
 CIQ  HAM   H  HCH2  0   0.229   -1.6499  -3.6597   1.9480
 CIQ  HAMA  H  HCH2  0   0.215   -0.1569  -4.1131   1.1467
 CIQ  HAN   H  HCH2  0   0.215   -0.1272  -4.1757  -1.4928
 CIQ  HANA  H  HCH2  0   0.230   -1.6025  -3.7640  -2.3482
 CIQ  HAO   H  HCH2  0   0.244   -4.7317   2.0642  -2.1522
 CIQ  HAOA  H  HCH2  0   0.224   -4.7694   2.8780  -0.5892
 CIQ  HAP   H  HCH2  0   0.216   -4.5105   1.3869   1.5697
 CIQ  HAPA  H  HCH2  0   0.241   -4.2986  -0.3504   1.3531
 CIQ  HAQ   H  HCH2  0   0.232    9.3702  -0.9627  -0.9804
 CIQ  HAQA  H  HCH2  0   0.188    9.2522  -1.1876   0.7701
 CIQ  HAR   H  HCH2  0   0.191    8.3656   0.9143   2.1152
 CIQ  HARA  H  HCH2  0   0.233    8.1617   2.3649   1.1306
 CIQ  HAS   H  HCH2  0   0.188    6.8665  -0.6211   0.9633
 CIQ  HASA  H  HCH2  0   0.231    6.9058  -0.6726  -0.7956
 CIQ  HAT   H  HCH2  0   0.243   -7.0300   2.5454  -1.4568
 CIQ  HATA  H  HCH2  0   0.189   -6.7722   0.8165  -1.6260
 CIQ  HAU   H  HCH2  0   0.184   -6.5484  -0.5710   0.4007
 CIQ  HAUA  H  HCH2  0   0.247   -6.5971   0.2241   1.9697
 CIQ  HNAX  H  HNH1  0   0.403   -2.5729   2.0512  -0.3872
 CIQ  HBG   H  HCH1  0   0.187   -8.8280   0.8248  -0.3190
 CIQ  HBH   H  HCH1  0   0.238   -4.4070  -0.1071  -1.0787
 CIQ  HBI   H  HCH1  0   0.229   -2.8052  -3.4846  -0.2198
 CIQ  OAY   O  O2    0  -0.462    1.9035   3.3425  -0.3169
 CIQ  OAZ   O  O2    0  -0.461    3.5561   1.4036  -0.1226
 CIQ  HAI   H  HCH2  0   0.232   11.0404   0.7501  -0.7384

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
_chem_comp_bond.value_dist_neutron
 CIQ  N1   C2    aromatic  1.341  0.020  1.341
 CIQ  N1   C6    aromatic  1.324  0.020  1.324
 CIQ  C2   N3    aromatic  1.308  0.020  1.308
 CIQ  C2   CBI   single    1.506  0.020  1.506
 CIQ  N3   C4    aromatic  1.355  0.020  1.355
 CIQ  C4   C5    aromatic  1.402  0.020  1.402
 CIQ  C4   CAD   aromatic  1.413  0.020  1.413
 CIQ  C5   C6    aromatic  1.434  0.020  1.434
 CIQ  C5   CAE   aromatic  1.413  0.020  1.413
 CIQ  C6   NAX   single    1.342  0.020  1.342
 CIQ  CAA  OAY   single    1.413  0.020  1.413
 CIQ  CAB  CBG   single    1.525  0.020  1.525
 CIQ  CAC  CBG   single    1.528  0.020  1.528
 CIQ  CAD  CBB   aromatic  1.370  0.020  1.370
 CIQ  CAE  CBA   aromatic  1.369  0.020  1.369
 CIQ  CAF  CAG   single    1.525  0.020  1.525
 CIQ  CAF  CAH   single    1.525  0.020  1.525
 CIQ  CAG  CAM   single    1.525  0.020  1.525
 CIQ  CAH  CAN   single    1.525  0.020  1.525
 CIQ  CAI  CAJ   single    1.543  0.020  1.543
 CIQ  CAI  CAQ   single    1.524  0.020  1.524
 CIQ  CAJ  CAR   single    1.535  0.020  1.535
 CIQ  CAK  CAL   single    1.514  0.020  1.514
 CIQ  CAK  CAS   single    1.523  0.020  1.523
 CIQ  CAL  OAZ   single    1.421  0.020  1.421
 CIQ  CAM  CBI   single    1.532  0.020  1.532
 CIQ  CAN  CBI   single    1.533  0.020  1.533
 CIQ  CAO  CAT   single    1.520  0.020  1.520
 CIQ  CAO  CBH   single    1.521  0.020  1.521
 CIQ  CAP  CAU   single    1.521  0.020  1.521
 CIQ  CAP  CBH   single    1.524  0.020  1.524
 CIQ  CAQ  NBJ   single    1.452  0.020  1.452
 CIQ  CAR  NBJ   single    1.455  0.020  1.455
 CIQ  CAS  NBJ   single    1.444  0.020  1.444
 CIQ  CAT  NBK   single    1.455  0.020  1.455
 CIQ  CAU  NBK   single    1.454  0.020  1.454
 CIQ  NAX  CBH   single    1.450  0.020  1.450
 CIQ  OAY  CBA   single    1.343  0.020  1.343
 CIQ  OAZ  CBB   single    1.337  0.020  1.337
 CIQ  CBA  CBB   aromatic  1.430  0.020  1.430
 CIQ  CBG  NBK   single    1.467  0.020  1.467
 CIQ  CAA  HAA   single    0.970  0.020  1.090
 CIQ  CAA  HAAA  single    0.970  0.020  1.090
 CIQ  CAA  HAAB  single    0.970  0.020  1.090
 CIQ  CAB  HAB   single    0.970  0.020  1.090
 CIQ  CAB  HABA  single    0.970  0.020  1.090
 CIQ  CAB  HABB  single    0.970  0.020  1.090
 CIQ  CAC  HAC   single    0.970  0.020  1.090
 CIQ  CAC  HACA  single    0.970  0.020  1.090
 CIQ  CAC  HACB  single    0.970  0.020  1.090
 CIQ  CAD  HAD   single    0.930  0.020  1.080
 CIQ  CAE  HAE   single    0.930  0.020  1.080
 CIQ  CAF  HAF   single    0.970  0.020  1.090
 CIQ  CAF  HAFA  single    0.970  0.020  1.090
 CIQ  CAG  HAG   single    0.970  0.020  1.090
 CIQ  CAG  HAGA  single    0.970  0.020  1.090
 CIQ  CAH  HAH   single    0.970  0.020  1.090
 CIQ  CAH  HAHA  single    0.970  0.020  1.090
 CIQ  CAI  HAI   single    0.970  0.020  1.090
 CIQ  CAI  HAIA  single    0.970  0.020  1.090
 CIQ  CAJ  HAJ   single    0.970  0.020  1.090
 CIQ  CAJ  HAJA  single    0.970  0.020  1.090
 CIQ  CAK  HAK   single    0.970  0.020  1.090
 CIQ  CAK  HAKA  single    0.970  0.020  1.090
 CIQ  CAL  HAL   single    0.970  0.020  1.090
 CIQ  CAL  HALA  single    0.970  0.020  1.090
 CIQ  CAM  HAM   single    0.970  0.020  1.090
 CIQ  CAM  HAMA  single    0.970  0.020  1.090
 CIQ  CAN  HAN   single    0.970  0.020  1.090
 CIQ  CAN  HANA  single    0.970  0.020  1.090
 CIQ  CAO  HAO   single    0.970  0.020  1.090
 CIQ  CAO  HAOA  single    0.970  0.020  1.090
 CIQ  CAP  HAP   single    0.970  0.020  1.090
 CIQ  CAP  HAPA  single    0.970  0.020  1.090
 CIQ  CAQ  HAQ   single    0.970  0.020  1.090
 CIQ  CAQ  HAQA  single    0.970  0.020  1.090
 CIQ  CAR  HAR   single    0.970  0.020  1.090
 CIQ  CAR  HARA  single    0.970  0.020  1.090
 CIQ  CAS  HAS   single    0.970  0.020  1.090
 CIQ  CAS  HASA  single    0.970  0.020  1.090
 CIQ  CAT  HAT   single    0.970  0.020  1.090
 CIQ  CAT  HATA  single    0.970  0.020  1.090
 CIQ  CAU  HAU   single    0.970  0.020  1.090
 CIQ  CAU  HAUA  single    0.970  0.020  1.090
 CIQ  NAX  HNAX  single    0.860  0.020  1.020
 CIQ  CBG  HBG   single    0.970  0.020  1.090
 CIQ  CBH  HBH   single    0.970  0.020  1.090
 CIQ  CBI  HBI   single    0.970  0.020  1.090

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  C6    N1   C2    118.56  3.000
 CIQ  CBI   C2   N3    117.17  3.000
 CIQ  CBI   C2   N1    116.69  3.000
 CIQ  N3    C2   N1    126.14  3.000
 CIQ  C4    N3   C2    116.84  3.000
 CIQ  CAD   C4   C5    119.12  3.000
 CIQ  CAD   C4   N3    118.50  3.000
 CIQ  C5    C4   N3    122.39  3.000
 CIQ  CAE   C5   C6    124.83  3.000
 CIQ  CAE   C5   C4    119.74  3.000
 CIQ  C6    C5   C4    115.43  3.000
 CIQ  NAX   C6   C5    121.09  3.000
 CIQ  NAX   C6   N1    118.25  3.000
 CIQ  C5    C6   N1    120.65  3.000
 CIQ  HAAB  CAA  HAAA  108.89  3.000
 CIQ  HAAB  CAA  HAA   108.78  3.000
 CIQ  HAAA  CAA  HAA   108.81  3.000
 CIQ  HAAB  CAA  OAY   111.89  3.000
 CIQ  HAAA  CAA  OAY   111.84  3.000
 CIQ  HAA   CAA  OAY   106.53  3.000
 CIQ  HABB  CAB  HABA  107.02  3.000
 CIQ  HABB  CAB  HAB   108.37  3.000
 CIQ  HABA  CAB  HAB   107.71  3.000
 CIQ  HABB  CAB  CBG   113.03  3.000
 CIQ  HABA  CAB  CBG   109.24  3.000
 CIQ  HAB   CAB  CBG   111.25  3.000
 CIQ  HACB  CAC  HACA  106.88  3.000
 CIQ  HACB  CAC  HAC   108.02  3.000
 CIQ  HACA  CAC  HAC   107.85  3.000
 CIQ  HACB  CAC  CBG   110.12  3.000
 CIQ  HACA  CAC  CBG   113.47  3.000
 CIQ  HAC   CAC  CBG   110.30  3.000
 CIQ  HAD   CAD  CBB   121.81  3.000
 CIQ  HAD   CAD  C4    117.29  3.000
 CIQ  CBB   CAD  C4    120.90  3.000
 CIQ  HAE   CAE  CBA   119.12  3.000
 CIQ  HAE   CAE  C5    120.15  3.000
 CIQ  CBA   CAE  C5    120.73  3.000
 CIQ  HAFA  CAF  HAF   106.55  3.000
 CIQ  HAFA  CAF  CAH   110.42  3.000
 CIQ  HAF   CAF  CAH   109.14  3.000
 CIQ  HAFA  CAF  CAG   110.41  3.000
 CIQ  HAF   CAF  CAG   109.12  3.000
 CIQ  CAH   CAF  CAG   111.07  3.000
 CIQ  HAGA  CAG  HAG   106.33  3.000
 CIQ  HAGA  CAG  CAM   109.74  3.000
 CIQ  HAG   CAG  CAM   109.55  3.000
 CIQ  HAGA  CAG  CAF   110.33  3.000
 CIQ  HAG   CAG  CAF   109.44  3.000
 CIQ  CAM   CAG  CAF   111.32  3.000
 CIQ  HAHA  CAH  HAH   106.38  3.000
 CIQ  HAHA  CAH  CAN   109.50  3.000
 CIQ  HAH   CAH  CAN   109.76  3.000
 CIQ  HAHA  CAH  CAF   109.41  3.000
 CIQ  HAH   CAH  CAF   110.34  3.000
 CIQ  CAN   CAH  CAF   111.33  3.000
 CIQ  HAIA  CAI  HAI   107.34  3.000
 CIQ  HAIA  CAI  CAQ   111.94  3.000
 CIQ  HAI   CAI  CAQ   110.27  3.000
 CIQ  HAIA  CAI  CAJ   112.90  3.000
 CIQ  HAI   CAI  CAJ   110.62  3.000
 CIQ  CAQ   CAI  CAJ   103.81  3.000
 CIQ  HAJA  CAJ  HAJ   106.99  3.000
 CIQ  HAJA  CAJ  CAR   111.30  3.000
 CIQ  HAJ   CAJ  CAR   110.75  3.000
 CIQ  HAJA  CAJ  CAI   111.00  3.000
 CIQ  HAJ   CAJ  CAI   112.26  3.000
 CIQ  CAR   CAJ  CAI   104.62  3.000
 CIQ  HAKA  CAK  HAK   107.47  3.000
 CIQ  HAKA  CAK  CAS   110.38  3.000
 CIQ  HAK   CAK  CAS   109.45  3.000
 CIQ  HAKA  CAK  CAL   109.21  3.000
 CIQ  HAK   CAK  CAL   109.93  3.000
 CIQ  CAS   CAK  CAL   110.35  3.000
 CIQ  HALA  CAL  HAL   107.46  3.000
 CIQ  HALA  CAL  OAZ   110.24  3.000
 CIQ  HAL   CAL  OAZ   109.93  3.000
 CIQ  HALA  CAL  CAK   110.36  3.000
 CIQ  HAL   CAL  CAK   110.56  3.000
 CIQ  OAZ   CAL  CAK   108.30  3.000
 CIQ  HAMA  CAM  HAM   106.60  3.000
 CIQ  HAMA  CAM  CBI   109.02  3.000
 CIQ  HAM   CAM  CBI   109.72  3.000
 CIQ  HAMA  CAM  CAG   109.66  3.000
 CIQ  HAM   CAM  CAG   110.08  3.000
 CIQ  CBI   CAM  CAG   111.63  3.000
 CIQ  HANA  CAN  HAN   106.60  3.000
 CIQ  HANA  CAN  CBI   109.72  3.000
 CIQ  HAN   CAN  CBI   108.96  3.000
 CIQ  HANA  CAN  CAH   110.09  3.000
 CIQ  HAN   CAN  CAH   109.71  3.000
 CIQ  CBI   CAN  CAH   111.64  3.000
 CIQ  HAOA  CAO  HAO   107.35  3.000
 CIQ  HAOA  CAO  CBH   109.86  3.000
 CIQ  HAO   CAO  CBH   110.45  3.000
 CIQ  HAOA  CAO  CAT   109.23  3.000
 CIQ  HAO   CAO  CAT   109.38  3.000
 CIQ  CBH   CAO  CAT   110.51  3.000
 CIQ  HAPA  CAP  HAP   107.55  3.000
 CIQ  HAPA  CAP  CBH   110.01  3.000
 CIQ  HAP   CAP  CBH   109.14  3.000
 CIQ  HAPA  CAP  CAU   109.51  3.000
 CIQ  HAP   CAP  CAU   109.07  3.000
 CIQ  CBH   CAP  CAU   111.48  3.000
 CIQ  HAQA  CAQ  HAQ   107.28  3.000
 CIQ  HAQA  CAQ  NBJ   111.47  3.000
 CIQ  HAQ   CAQ  NBJ   111.03  3.000
 CIQ  HAQA  CAQ  CAI   110.27  3.000
 CIQ  HAQ   CAQ  CAI   113.38  3.000
 CIQ  NBJ   CAQ  CAI   103.47  3.000
 CIQ  HARA  CAR  HAR   107.06  3.000
 CIQ  HARA  CAR  NBJ   111.42  3.000
 CIQ  HAR   CAR  NBJ   111.20  3.000
 CIQ  HARA  CAR  CAJ   112.66  3.000
 CIQ  HAR   CAR  CAJ   110.13  3.000
 CIQ  NBJ   CAR  CAJ   104.43  3.000
 CIQ  HASA  CAS  HAS   106.24  3.000
 CIQ  HASA  CAS  NBJ   107.98  3.000
 CIQ  HAS   CAS  NBJ   111.15  3.000
 CIQ  HASA  CAS  CAK   108.97  3.000
 CIQ  HAS   CAS  CAK   109.30  3.000
 CIQ  NBJ   CAS  CAK   112.95  3.000
 CIQ  HATA  CAT  HAT   106.27  3.000
 CIQ  HATA  CAT  NBK   110.95  3.000
 CIQ  HAT   CAT  NBK   109.87  3.000
 CIQ  HATA  CAT  CAO   109.05  3.000
 CIQ  HAT   CAT  CAO   108.51  3.000
 CIQ  NBK   CAT  CAO   112.00  3.000
 CIQ  HAUA  CAU  HAU   106.63  3.000
 CIQ  HAUA  CAU  NBK   109.86  3.000
 CIQ  HAU   CAU  NBK   111.75  3.000
 CIQ  HAUA  CAU  CAP   107.71  3.000
 CIQ  HAU   CAU  CAP   109.60  3.000
 CIQ  NBK   CAU  CAP   111.12  3.000
 CIQ  HNAX  NAX  CBH   115.98  3.000
 CIQ  HNAX  NAX  C6    118.35  3.000
 CIQ  CBH   NAX  C6    124.30  3.000
 CIQ  CBB   CBA  OAY   114.77  3.000
 CIQ  CBB   CBA  CAE   119.64  3.000
 CIQ  OAY   CBA  CAE   125.60  3.000
 CIQ  CBA   CBB  OAZ   114.86  3.000
 CIQ  CBA   CBB  CAD   119.88  3.000
 CIQ  OAZ   CBB  CAD   125.26  3.000
 CIQ  HBG   CBG  NBK   109.91  3.000
 CIQ  HBG   CBG  CAC   108.10  3.000
 CIQ  NBK   CBG  CAC   110.36  3.000
 CIQ  HBG   CBG  CAB   107.21  3.000
 CIQ  NBK   CBG  CAB   112.80  3.000
 CIQ  CAC   CBG  CAB   108.30  3.000
 CIQ  HBH   CBH  NAX   107.67  3.000
 CIQ  HBH   CBH  CAP   108.76  3.000
 CIQ  NAX   CBH  CAP   112.54  3.000
 CIQ  HBH   CBH  CAO   108.66  3.000
 CIQ  NAX   CBH  CAO   109.73  3.000
 CIQ  CAP   CBH  CAO   109.39  3.000
 CIQ  HBI   CBI  CAN   108.12  3.000
 CIQ  HBI   CBI  CAM   108.25  3.000
 CIQ  CAN   CBI  CAM   110.69  3.000
 CIQ  HBI   CBI  C2    107.43  3.000
 CIQ  CAN   CBI  C2    110.85  3.000
 CIQ  CAM   CBI  C2    111.35  3.000
 CIQ  CAS   NBJ  CAR   114.62  3.000
 CIQ  CAS   NBJ  CAQ   112.88  3.000
 CIQ  CAR   NBJ  CAQ   104.68  3.000
 CIQ  CBG   NBK  CAU   114.71  3.000
 CIQ  CBG   NBK  CAT   111.27  3.000
 CIQ  CAU   NBK  CAT   109.35  3.000
 CIQ  CBA   OAY  CAA   118.09  3.000
 CIQ  CBB   OAZ  CAL   118.53  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  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 CIQ  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 CIQ  CONST_03  CAE   C5   C6   N1    180.00   0.0  0
 CIQ  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 CIQ  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 CIQ  CONST_06  CAD   C4   N3   C2    180.00   0.0  0
 CIQ  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 CIQ  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 CIQ  CONST_09  CAE   C5   C4   N3    180.00   0.0  0
 CIQ  CONST_10  CBB   CAD  C4   N3    180.00   0.0  0
 CIQ  CONST_11  CBA   CAE  C5   C4      0.00   0.0  0
 CIQ  CONST_12  CBA   CBB  CAD  C4      0.00   0.0  0
 CIQ  CONST_13  CBB   CAD  C4   C5      0.00   0.0  0
 CIQ  CONST_14  CBB   CBA  CAE  C5      0.00   0.0  0
 CIQ  CONST_15  CAD   C4   C5   C6    180.00   0.0  0
 CIQ  CONST_16  CBA   CAE  C5   C6    180.00   0.0  0
 CIQ  CONST_17  CAE   C5   C4   CAD     0.00   0.0  0
 CIQ  CONST_18  CAE   CBA  CBB  CAD     0.00   0.0  0
 CIQ  CONST_19  CBI   C2   N3   C4    180.00   0.0  0
 CIQ  CONST_20  CBI   C2   N1   C6    180.00   0.0  0
 CIQ  CONST_21  NAX   C6   N1   C2    180.00   0.0  0
 CIQ  CONST_22  NAX   C6   C5   C4    180.00   0.0  0
 CIQ  CONST_23  OAZ   CBB  CAD  C4    180.00   0.0  0
 CIQ  CONST_24  OAY   CBA  CAE  C5    180.00   0.0  0
 CIQ  CONST_25  OAY   CBA  CBB  CAD   180.00   0.0  0
 CIQ  CONST_26  NAX   C6   C5   CAE     0.00   0.0  0
 CIQ  CONST_27  OAZ   CBB  CBA  CAE   180.00   0.0  0
 CIQ  CONST_28  CBH   NAX  C6   N1      0.00   0.0  0
 CIQ  CONST_29  CBH   NAX  C6   C5    180.00   0.0  0
 CIQ  CONST_30  HAD   CAD  C4   N3      0.00   0.0  0
 CIQ  CONST_31  HAE   CAE  C5   C4    180.00   0.0  0
 CIQ  CONST_32  HNAX  NAX  C6   N1    180.00   0.0  0
 CIQ  Var_01    CBI   CAM  CAG  CAF    55.54  30.0  1
 CIQ  Var_02    CBI   CAN  CAH  CAF   -55.45  30.0  1
 CIQ  Var_03    CAN   CAH  CAF  CAG    55.64  30.0  1
 CIQ  Var_04    CAM   CAG  CAF  CAH   -55.68  30.0  1
 CIQ  Var_05    NBJ   CAR  CAJ  CAI   -18.97  30.0  1
 CIQ  Var_06    CAR   NBJ  CAQ  CAI   -44.37  30.0  1
 CIQ  Var_07    NBJ   CAQ  CAI  CAJ    30.89  30.0  1
 CIQ  Var_08    CAQ   NBJ  CAR  CAJ    39.55  30.0  1
 CIQ  Var_09    CAU   NBK  CAT  CAO   -61.10  30.0  1
 CIQ  Var_10    CAT   NBK  CAU  CAP    60.30  30.0  1
 CIQ  Var_11    CAR   CAJ  CAI  CAQ    -7.16  30.0  1
 CIQ  Var_12    NBK   CAT  CAO  CBH    57.83  30.0  1
 CIQ  Var_13    NBK   CAU  CAP  CBH   -57.35  30.0  1
 CIQ  Var_14    CAE   CBA  OAY  CAA    -0.58  30.0  2
 CIQ  Var_15    CBA   CBB  OAZ  CAL  -177.69  30.0  2
 CIQ  Var_16    NBJ   CAS  CAK  CAL   175.73  30.0  3
 CIQ  Var_17    HAA   CAA  OAY  CBA  -179.67  30.0  3
 CIQ  Var_18    HAL   CAL  OAZ  CBB    59.23  30.0  2
 CIQ  Var_19    HAB   CAB  CBG  NBK    53.09  30.0  3
 CIQ  Var_20    HAC   CAC  CBG  NBK   -62.38  30.0  3
 CIQ  Var_21    OAZ   CAL  CAK  CAS   179.93  30.0  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  CBH  CAO  CAP  NAX  positiv
 CIQ  chir_02  CBI  CAN  CAM  C2   negativ

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  C6    0.020
 CIQ  plan-1  NAX   0.020
 CIQ  plan-1  CBH   0.020
 CIQ  plan-1  HNAX  0.020
 CIQ  plan-2  N1    0.020
 CIQ  plan-2  C2    0.020
 CIQ  plan-2  N3    0.020
 CIQ  plan-2  C4    0.020
 CIQ  plan-2  C5    0.020
 CIQ  plan-2  C6    0.020
 CIQ  plan-2  CAD   0.020
 CIQ  plan-2  CAE   0.020
 CIQ  plan-2  NAX   0.020
 CIQ  plan-2  CBA   0.020
 CIQ  plan-2  CBB   0.020
 CIQ  plan-2  CBI   0.020
 CIQ  plan-2  HAD   0.020
 CIQ  plan-2  HAE   0.020
 CIQ  plan-2  OAY   0.020
 CIQ  plan-2  OAZ   0.020

