# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:36:22 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6
#
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
 AQ6  AQ6  '4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid'  ligand  71  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AQ6
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
 AQ6  CBG  C  CH2   0  -0.437  -6.5088  -1.5861   1.4622
 AQ6  CBK  C  CH2   0  -0.433  -7.9835  -1.9590   1.3252
 AQ6  CBM  C  CH2   0  -0.429  -8.8190  -0.7698   0.8616
 AQ6  CBL  C  CH2   0  -0.429  -8.2655  -0.1821  -0.4314
 AQ6  CBH  C  CH2   0  -0.453  -6.7929   0.1920  -0.2831
 AQ6  CAX  C  CH1   0  -0.050  -5.9626  -1.0231   0.1507
 AQ6  NAN  N  NT    0  -0.436  -4.5197  -0.8091   0.2094
 AQ6  CAU  C  CH2   0  -0.293  -4.0822   0.2338   1.1159
 AQ6  CAT  C  CH2   0  -0.330  -2.5699   0.2335   1.2286
 AQ6  CAV  C  CH2   0  -0.280  -3.9141  -0.6366  -1.0956
 AQ6  CAS  C  CH2   0  -0.315  -2.4003  -0.6582  -0.9890
 AQ6  NAM  N  NT    0  -0.529  -1.9741   0.4057  -0.0977
 AQ6  CAE  C  CR6   0   0.328  -0.6227   0.7545  -0.1057
 AQ6  CAI  C  CR16  0  -0.443   0.3644  -0.1166  -0.4640
 AQ6  CAC  C  CR6   0   0.280  -0.2970   2.1224   0.2015
 AQ6  NAH  N  NH2   0  -0.838  -1.3284   2.9435   0.4736
 AQ6  CAA  C  CR66  0  -0.146   1.0518   2.5108   0.1739
 AQ6  CAD  C  CR6   0   0.350   1.3951   3.8939   0.4851
 AQ6  OAJ  O  O     0  -0.442   0.5514   4.7489   0.7456
 AQ6  CAK  C  CR66  0  -0.017   2.8239   4.2786   0.5152
 AQ6  CBE  C  CR16  0  -0.278   3.1742   5.5767   0.8836
 AQ6  CBJ  C  CR16  0  -0.236   4.5049   5.9508   0.9325
 AQ6  CBI  C  CR16  0  -0.237   5.4998   5.0330   0.6090
 AQ6  CBF  C  CR16  0  -0.277   5.1593   3.7467   0.2317
 AQ6  CAL  C  CR66  0  -0.011   3.8198   3.3618   0.1853
 AQ6  CAG  C  CR6   0   0.358   3.4735   1.9896  -0.2401
 AQ6  OAQ  O  O     0  -0.451   4.3750   1.2541  -0.6436
 AQ6  CAB  C  CR66  0  -0.199   2.0785   1.5696  -0.1762
 AQ6  CAF  C  CR6   0   0.414   1.7277   0.2485  -0.4915
 AQ6  NAO  N  NH1   0  -0.806   2.6640  -0.6796  -0.8688
 AQ6  CAY  C  CR6   0   0.359   2.5865  -2.0578  -0.8131
 AQ6  CBD  C  CR16  0  -0.309   1.8068  -2.7540   0.1185
 AQ6  CBA  C  CR16  0  -0.246   1.8086  -4.1343   0.1321
 AQ6  CAR  C  CR6   0  -0.104   2.5920  -4.8654  -0.7605
 AQ6  CAP  C  C     0   0.526   2.5532  -6.3393  -0.6976
 AQ6  OAW  O  O     0  -0.447   1.8677  -6.9665   0.0773
 AQ6  OBB  O  OH1   0  -0.598   3.3535  -6.9206  -1.5839
 AQ6  CAZ  C  CR16  0  -0.247   3.3921  -4.1700  -1.6693
 AQ6  CBC  C  CR16  0  -0.331   3.3869  -2.7909  -1.6979
 AQ6  H1   H  HCH2  0   0.212  -6.4079  -0.8475   2.2649
 AQ6  H2   H  HCH2  0   0.228  -5.9191  -2.4576   1.7586
 AQ6  H3   H  HCH2  0   0.210  -8.0856  -2.7758   0.6022
 AQ6  H4   H  HCH2  0   0.228  -8.3603  -2.3397   2.2775
 AQ6  H5   H  HCH2  0   0.226  -9.8614  -1.0696   0.7284
 AQ6  H6   H  HCH2  0   0.209  -8.8140   0.0019   1.6393
 AQ6  H7   H  HCH2  0   0.210  -8.3729  -0.9158  -1.2386
 AQ6  H8   H  HCH2  0   0.227  -8.8461   0.6936  -0.7320
 AQ6  H9   H  HCH2  0   0.232  -6.4185   0.5986  -1.2265
 AQ6  H10  H  HCH2  0   0.213  -6.7003   0.9916   0.4608
 AQ6  H11  H  HCH1  0   0.215  -6.1100  -1.8027  -0.6088
 AQ6  H13  H  HCH2  0   0.200  -4.4107   1.2381   0.8003
 AQ6  H14  H  HCH2  0   0.246  -4.4949   0.0577   2.1102
 AQ6  H15  H  HCH2  0   0.264  -2.2547   1.0408   1.8894
 AQ6  H16  H  HCH2  0   0.234  -2.2302  -0.7113   1.6764
 AQ6  H17  H  HCH2  0   0.239  -4.2295  -1.4549  -1.7470
 AQ6  H18  H  HCH2  0   0.198  -4.2132   0.3041  -1.5849
 AQ6  H19  H  HCH2  0   0.213  -2.0785  -1.6480  -0.6337
 AQ6  H20  H  HCH2  0   0.259  -1.9649  -0.4971  -1.9763
 AQ6  H21  H  HCR6  0   0.305   0.0878  -1.1184  -0.7602
 AQ6  H22  H  HNH2  0   0.412  -1.1540   3.9330   0.5245
 AQ6  H23  H  HNH2  0   0.393  -2.2420   2.6308   0.1855
 AQ6  H24  H  HCR6  0   0.267   2.4027   6.2914   1.1346
 AQ6  H25  H  HCR6  0   0.272   4.7714   6.9576   1.2248
 AQ6  H26  H  HCR6  0   0.272   6.5407   5.3247   0.6509
 AQ6  H27  H  HCR6  0   0.268   5.9330   3.0365  -0.0252
 AQ6  H28  H  HNH1  0   0.424   3.5640  -0.2823  -1.1152
 AQ6  H29  H  HCR6  0   0.288   1.2247  -2.2227   0.8587
 AQ6  H30  H  HCR6  0   0.268   1.2039  -4.6496   0.8666
 AQ6  H31  H  HOH1  0   0.486   3.2891  -7.8834  -1.5014
 AQ6  H32  H  HCR6  0   0.269   4.0186  -4.6986  -2.3745
 AQ6  H33  H  HCR6  0   0.275   4.0006  -2.2662  -2.4196

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
 AQ6  OAW  CAP  double    1.210  0.020  1.210
 AQ6  CAP  OBB  single    1.328  0.020  1.328
 AQ6  CAP  CAR  single    1.476  0.020  1.476
 AQ6  CBA  CAR  aromatic  1.395  0.020  1.395
 AQ6  CBA  CBD  aromatic  1.380  0.020  1.380
 AQ6  CAR  CAZ  aromatic  1.396  0.020  1.396
 AQ6  CBD  CAY  aromatic  1.400  0.020  1.400
 AQ6  CAZ  CBC  aromatic  1.379  0.020  1.379
 AQ6  CAY  CBC  aromatic  1.400  0.020  1.400
 AQ6  CAY  NAO  single    1.381  0.020  1.381
 AQ6  NAO  CAF  single    1.371  0.020  1.371
 AQ6  OAQ  CAG  double    1.231  0.020  1.231
 AQ6  CAF  CAI  aromatic  1.412  0.020  1.412
 AQ6  CAF  CAB  aromatic  1.403  0.020  1.403
 AQ6  CAI  CAE  aromatic  1.364  0.020  1.364
 AQ6  CAG  CAB  single    1.458  0.020  1.458
 AQ6  CAG  CAL  single    1.478  0.020  1.478
 AQ6  CAS  NAM  single    1.452  0.020  1.452
 AQ6  CAS  CAV  single    1.518  0.020  1.518
 AQ6  CAB  CAA  aromatic  1.436  0.020  1.436
 AQ6  CAE  NAM  single    1.396  0.020  1.396
 AQ6  CAE  CAC  aromatic  1.439  0.020  1.439
 AQ6  NAM  CAT  single    1.464  0.020  1.464
 AQ6  NAN  CAV  single    1.449  0.020  1.449
 AQ6  NAN  CAU  single    1.449  0.020  1.449
 AQ6  NAN  CAX  single    1.460  0.020  1.460
 AQ6  CAT  CAU  single    1.517  0.020  1.517
 AQ6  CBF  CAL  aromatic  1.394  0.020  1.394
 AQ6  CBF  CBI  aromatic  1.383  0.020  1.383
 AQ6  CAL  CAK  aromatic  1.393  0.020  1.393
 AQ6  CBG  CBK  single    1.527  0.020  1.527
 AQ6  CBG  CAX  single    1.528  0.020  1.528
 AQ6  CBK  CBM  single    1.526  0.020  1.526
 AQ6  CAA  CAC  aromatic  1.404  0.020  1.404
 AQ6  CAA  CAD  single    1.459  0.020  1.459
 AQ6  CAC  NAH  single    1.346  0.020  1.346
 AQ6  CAX  CBH  single    1.534  0.020  1.534
 AQ6  CBI  CBJ  aromatic  1.392  0.020  1.392
 AQ6  CAK  CAD  single    1.480  0.020  1.480
 AQ6  CAK  CBE  aromatic  1.394  0.020  1.394
 AQ6  CAD  OAJ  double    1.229  0.020  1.229
 AQ6  CBM  CBL  single    1.524  0.020  1.524
 AQ6  CBJ  CBE  aromatic  1.383  0.020  1.383
 AQ6  CBH  CBL  single    1.527  0.020  1.527
 AQ6  CBG  H1   single    0.970  0.020  1.090
 AQ6  CBG  H2   single    0.970  0.020  1.090
 AQ6  CBK  H3   single    0.970  0.020  1.090
 AQ6  CBK  H4   single    0.970  0.020  1.090
 AQ6  CBM  H5   single    0.970  0.020  1.090
 AQ6  CBM  H6   single    0.970  0.020  1.090
 AQ6  CBL  H7   single    0.970  0.020  1.090
 AQ6  CBL  H8   single    0.970  0.020  1.090
 AQ6  CBH  H9   single    0.970  0.020  1.090
 AQ6  CBH  H10  single    0.970  0.020  1.090
 AQ6  CAX  H11  single    0.970  0.020  1.090
 AQ6  CAU  H13  single    0.970  0.020  1.090
 AQ6  CAU  H14  single    0.970  0.020  1.090
 AQ6  CAT  H15  single    0.970  0.020  1.090
 AQ6  CAT  H16  single    0.970  0.020  1.090
 AQ6  CAV  H17  single    0.970  0.020  1.090
 AQ6  CAV  H18  single    0.970  0.020  1.090
 AQ6  CAS  H19  single    0.970  0.020  1.090
 AQ6  CAS  H20  single    0.970  0.020  1.090
 AQ6  CAI  H21  single    0.930  0.020  1.080
 AQ6  NAH  H22  single    0.890  0.020  1.040
 AQ6  NAH  H23  single    0.890  0.020  1.040
 AQ6  CBE  H24  single    0.930  0.020  1.080
 AQ6  CBJ  H25  single    0.930  0.020  1.080
 AQ6  CBI  H26  single    0.930  0.020  1.080
 AQ6  CBF  H27  single    0.930  0.020  1.080
 AQ6  NAO  H28  single    0.860  0.020  1.020
 AQ6  CBD  H29  single    0.930  0.020  1.080
 AQ6  CBA  H30  single    0.930  0.020  1.080
 AQ6  OBB  H31  single    0.850  0.020  0.980
 AQ6  CAZ  H32  single    0.930  0.020  1.080
 AQ6  CBC  H33  single    0.930  0.020  1.080

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
 AQ6  H2   CBG  H1   106.81  3.000
 AQ6  H2   CBG  CAX  109.49  3.000
 AQ6  H1   CBG  CAX  110.33  3.000
 AQ6  H2   CBG  CBK  110.52  3.000
 AQ6  H1   CBG  CBK  108.62  3.000
 AQ6  CAX  CBG  CBK  110.99  3.000
 AQ6  H4   CBK  H3   106.46  3.000
 AQ6  H4   CBK  CBM  110.34  3.000
 AQ6  H3   CBK  CBM  109.24  3.000
 AQ6  H4   CBK  CBG  109.88  3.000
 AQ6  H3   CBK  CBG  109.34  3.000
 AQ6  CBM  CBK  CBG  111.46  3.000
 AQ6  H6   CBM  H5   106.50  3.000
 AQ6  H6   CBM  CBL  109.20  3.000
 AQ6  H5   CBM  CBL  110.41  3.000
 AQ6  H6   CBM  CBK  109.32  3.000
 AQ6  H5   CBM  CBK  110.22  3.000
 AQ6  CBL  CBM  CBK  111.07  3.000
 AQ6  H8   CBL  H7   106.37  3.000
 AQ6  H8   CBL  CBH  110.05  3.000
 AQ6  H7   CBL  CBH  109.28  3.000
 AQ6  H8   CBL  CBM  110.44  3.000
 AQ6  H7   CBL  CBM  109.33  3.000
 AQ6  CBH  CBL  CBM  111.24  3.000
 AQ6  H10  CBH  H9   106.58  3.000
 AQ6  H10  CBH  CAX  109.88  3.000
 AQ6  H9   CBH  CAX  110.68  3.000
 AQ6  H10  CBH  CBL  109.04  3.000
 AQ6  H9   CBH  CBL  109.73  3.000
 AQ6  CAX  CBH  CBL  110.82  3.000
 AQ6  H11  CAX  NAN  105.34  3.000
 AQ6  H11  CAX  CBH  107.10  3.000
 AQ6  NAN  CAX  CBH  115.48  3.000
 AQ6  H11  CAX  CBG  106.49  3.000
 AQ6  CBH  CAX  CBG  109.94  3.000
 AQ6  NAN  CAX  CBG  111.89  3.000
 AQ6  CAV  NAN  CAU  110.58  3.000
 AQ6  CAU  NAN  CAX  115.40  3.000
 AQ6  CAV  NAN  CAX  113.23  3.000
 AQ6  H14  CAU  H13  107.17  3.000
 AQ6  H14  CAU  CAT  108.03  3.000
 AQ6  H13  CAU  CAT  108.58  3.000
 AQ6  H14  CAU  NAN  109.86  3.000
 AQ6  H13  CAU  NAN  112.73  3.000
 AQ6  CAT  CAU  NAN  110.32  3.000
 AQ6  H16  CAT  H15  107.47  3.000
 AQ6  H16  CAT  NAM  110.14  3.000
 AQ6  H15  CAT  NAM  110.15  3.000
 AQ6  H16  CAT  CAU  109.79  3.000
 AQ6  H15  CAT  CAU  109.47  3.000
 AQ6  NAM  CAT  CAU  109.78  3.000
 AQ6  H18  CAV  H17  107.24  3.000
 AQ6  H18  CAV  CAS  108.31  3.000
 AQ6  H17  CAV  CAS  108.61  3.000
 AQ6  H18  CAV  NAN  112.84  3.000
 AQ6  H17  CAV  NAN  109.10  3.000
 AQ6  CAS  CAV  NAN  110.61  3.000
 AQ6  H20  CAS  H19  107.97  3.000
 AQ6  H20  CAS  NAM  109.28  3.000
 AQ6  H19  CAS  NAM  112.04  3.000
 AQ6  H20  CAS  CAV  109.42  3.000
 AQ6  H19  CAS  CAV  109.11  3.000
 AQ6  NAM  CAS  CAV  108.99  3.000
 AQ6  CAE  NAM  CAS  117.63  3.000
 AQ6  CAE  NAM  CAT  115.38  3.000
 AQ6  CAS  NAM  CAT  110.52  3.000
 AQ6  CAC  CAE  CAI  119.94  3.000
 AQ6  CAC  CAE  NAM  117.09  3.000
 AQ6  CAI  CAE  NAM  122.85  3.000
 AQ6  H21  CAI  CAF  118.79  3.000
 AQ6  H21  CAI  CAE  118.60  3.000
 AQ6  CAF  CAI  CAE  122.59  3.000
 AQ6  CAA  CAC  NAH  124.84  3.000
 AQ6  NAH  CAC  CAE  116.71  3.000
 AQ6  CAA  CAC  CAE  118.44  3.000
 AQ6  H23  NAH  H22  118.48  3.000
 AQ6  H23  NAH  CAC  116.59  3.000
 AQ6  H22  NAH  CAC  118.51  3.000
 AQ6  CAB  CAA  CAD  120.35  3.000
 AQ6  CAD  CAA  CAC  118.96  3.000
 AQ6  CAB  CAA  CAC  120.68  3.000
 AQ6  CAK  CAD  OAJ  118.53  3.000
 AQ6  OAJ  CAD  CAA  122.90  3.000
 AQ6  CAK  CAD  CAA  118.55  3.000
 AQ6  CAL  CAK  CBE  119.71  3.000
 AQ6  CBE  CAK  CAD  119.34  3.000
 AQ6  CAL  CAK  CAD  120.95  3.000
 AQ6  H24  CBE  CBJ  119.97  3.000
 AQ6  H24  CBE  CAK  119.83  3.000
 AQ6  CBJ  CBE  CAK  120.19  3.000
 AQ6  H25  CBJ  CBI  120.03  3.000
 AQ6  H25  CBJ  CBE  119.89  3.000
 AQ6  CBI  CBJ  CBE  120.08  3.000
 AQ6  H26  CBI  CBF  119.88  3.000
 AQ6  H26  CBI  CBJ  120.06  3.000
 AQ6  CBF  CBI  CBJ  120.05  3.000
 AQ6  H27  CBF  CAL  119.88  3.000
 AQ6  H27  CBF  CBI  119.97  3.000
 AQ6  CAL  CBF  CBI  120.15  3.000
 AQ6  CAG  CAL  CBF  119.41  3.000
 AQ6  CBF  CAL  CAK  119.81  3.000
 AQ6  CAG  CAL  CAK  120.77  3.000
 AQ6  CAB  CAG  OAQ  122.86  3.000
 AQ6  CAB  CAG  CAL  118.62  3.000
 AQ6  OAQ  CAG  CAL  118.51  3.000
 AQ6  CAF  CAB  CAG  120.04  3.000
 AQ6  CAG  CAB  CAA  120.38  3.000
 AQ6  CAF  CAB  CAA  119.56  3.000
 AQ6  NAO  CAF  CAB  121.91  3.000
 AQ6  CAB  CAF  CAI  118.73  3.000
 AQ6  NAO  CAF  CAI  119.32  3.000
 AQ6  H28  NAO  CAY  116.77  3.000
 AQ6  H28  NAO  CAF  114.06  3.000
 AQ6  CAY  NAO  CAF  128.74  3.000
 AQ6  CBC  CAY  CBD  118.58  3.000
 AQ6  CBC  CAY  NAO  117.69  3.000
 AQ6  CBD  CAY  NAO  123.65  3.000
 AQ6  H29  CBD  CBA  119.03  3.000
 AQ6  H29  CBD  CAY  120.73  3.000
 AQ6  CBA  CBD  CAY  120.20  3.000
 AQ6  H30  CBA  CAR  119.92  3.000
 AQ6  H30  CBA  CBD  118.83  3.000
 AQ6  CAR  CBA  CBD  121.24  3.000
 AQ6  CAZ  CAR  CAP  122.70  3.000
 AQ6  CAZ  CAR  CBA  118.52  3.000
 AQ6  CAP  CAR  CBA  118.78  3.000
 AQ6  OBB  CAP  OAW  122.81  3.000
 AQ6  OBB  CAP  CAR  113.13  3.000
 AQ6  OAW  CAP  CAR  124.05  3.000
 AQ6  H31  OBB  CAP  109.77  3.000
 AQ6  H32  CAZ  CBC  118.52  3.000
 AQ6  H32  CAZ  CAR  120.87  3.000
 AQ6  CBC  CAZ  CAR  120.61  3.000
 AQ6  H33  CBC  CAZ  119.74  3.000
 AQ6  H33  CBC  CAY  119.43  3.000
 AQ6  CAZ  CBC  CAY  120.83  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
 AQ6  CONST_01  CAB  CAF  CAI  CAE     0.00   0.0  0
 AQ6  CONST_02  CAB  CAA  CAC  CAE     0.00   0.0  0
 AQ6  CONST_03  CAA  CAB  CAF  CAI     0.00   0.0  0
 AQ6  CONST_04  CAA  CAC  CAE  CAI     0.00   0.0  0
 AQ6  CONST_05  CAF  CAI  CAE  CAC     0.00   0.0  0
 AQ6  CONST_06  CAF  CAB  CAA  CAC     0.00   0.0  0
 AQ6  CONST_07  CBI  CBF  CAL  CAK     0.00   0.0  0
 AQ6  CONST_08  CBI  CBJ  CBE  CAK     0.00   0.0  0
 AQ6  CONST_09  CBF  CAL  CAK  CBE     0.00   0.0  0
 AQ6  CONST_10  CBF  CBI  CBJ  CBE     0.00   0.0  0
 AQ6  CONST_11  CAL  CBF  CBI  CBJ     0.00   0.0  0
 AQ6  CONST_12  CAL  CAK  CBE  CBJ     0.00   0.0  0
 AQ6  CONST_13  CAR  CBA  CBD  CAY     0.00   0.0  0
 AQ6  CONST_14  CAR  CAZ  CBC  CAY     0.00   0.0  0
 AQ6  CONST_15  CAZ  CAR  CBA  CBD     0.00   0.0  0
 AQ6  CONST_16  CAZ  CBC  CAY  CBD     0.00   0.0  0
 AQ6  CONST_17  CBC  CAZ  CAR  CBA     0.00   0.0  0
 AQ6  CONST_18  CBC  CAY  CBD  CBA     0.00   0.0  0
 AQ6  CONST_19  CAF  CAI  CAE  NAM   180.00   0.0  0
 AQ6  CONST_20  CAA  CAC  CAE  NAM   180.00   0.0  0
 AQ6  CONST_21  NAH  CAC  CAE  NAM     0.00   0.0  0
 AQ6  CONST_22  NAO  CAF  CAI  CAE   180.00   0.0  0
 AQ6  CONST_23  NAH  CAC  CAE  CAI   180.00   0.0  0
 AQ6  CONST_24  CAB  CAA  CAC  NAH   180.00   0.0  0
 AQ6  CONST_25  CAD  CAA  CAC  NAH     0.00   0.0  0
 AQ6  CONST_26  NAO  CAF  CAB  CAA   180.00   0.0  0
 AQ6  CONST_27  NAO  CAF  CAB  CAG     0.00   0.0  0
 AQ6  CONST_28  CBA  CBD  CAY  NAO   180.00   0.0  0
 AQ6  CONST_29  CAZ  CBC  CAY  NAO   180.00   0.0  0
 AQ6  CONST_30  CAP  CAR  CBA  CBD   180.00   0.0  0
 AQ6  CONST_31  CBC  CAZ  CAR  CAP   180.00   0.0  0
 AQ6  CONST_32  H21  CAI  CAE  NAM     0.00   0.0  0
 AQ6  CONST_33  H24  CBE  CAK  CAD     0.00   0.0  0
 AQ6  CONST_34  H27  CBF  CAL  CAK   180.00   0.0  0
 AQ6  CONST_35  H25  CBJ  CBE  CAK   180.00   0.0  0
 AQ6  CONST_36  H26  CBI  CBJ  CBE   180.00   0.0  0
 AQ6  CONST_37  H30  CBA  CBD  CAY   180.00   0.0  0
 AQ6  CONST_38  H32  CAZ  CBC  CAY   180.00   0.0  0
 AQ6  CONST_39  H33  CBC  CAY  CBD   180.00   0.0  0
 AQ6  CONST_40  H29  CBD  CBA  CAR   180.00   0.0  0
 AQ6  CONST_41  H22  NAH  CAC  CAE   180.00   0.0  0
 AQ6  CONST_43  H31  OBB  CAP  CAR   180.00   0.0  0
 AQ6  Var_01    CBL  CBM  CBK  CBG    54.84  30.0  1
 AQ6  Var_02    CBH  CBL  CBM  CBK   -55.14  30.0  1
 AQ6  Var_03    CAX  CBG  CBK  CBM   -56.21  30.0  1
 AQ6  Var_04    CAX  CBH  CBL  CBM    56.77  30.0  1
 AQ6  Var_05    CAS  CAV  NAN  CAX  -170.27  30.0  1
 AQ6  Var_06    CAT  CAU  NAN  CAX   172.38  30.0  1
 AQ6  Var_07    NAM  CAS  CAV  NAN   -58.87  30.0  1
 AQ6  Var_08    NAM  CAT  CAU  NAN    57.31  30.0  1
 AQ6  Var_09    CAS  NAM  CAT  CAU   -58.78  30.0  1
 AQ6  Var_10    CAV  CAS  NAM  CAT    59.11  30.0  1
 AQ6  Var_11    CAI  CAE  NAM  CAT   107.22  30.0  2
 AQ6  Var_12    CAY  NAO  CAF  CAI   -24.36  30.0  2
 AQ6  Var_13    CBD  CAY  NAO  CAF   -27.96  30.0  3
 AQ6  Var_14    OAW  CAP  CAR  CBA     0.81  30.0  2

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
 AQ6  chir_01  CAX  NAN  CBG  CBH  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
 AQ6  plan-1  CAC  0.020
 AQ6  plan-1  NAH  0.020
 AQ6  plan-1  H22  0.020
 AQ6  plan-1  H23  0.020
 AQ6  plan-2  NAO  0.020
 AQ6  plan-2  CAY  0.020
 AQ6  plan-2  CBD  0.020
 AQ6  plan-2  CBA  0.020
 AQ6  plan-2  CAR  0.020
 AQ6  plan-2  CAP  0.020
 AQ6  plan-2  CAZ  0.020
 AQ6  plan-2  CBC  0.020
 AQ6  plan-2  H29  0.020
 AQ6  plan-2  H30  0.020
 AQ6  plan-2  H32  0.020
 AQ6  plan-2  H33  0.020
 AQ6  plan-3  NAM  0.020
 AQ6  plan-3  CAE  0.020
 AQ6  plan-3  CAI  0.020
 AQ6  plan-3  CAC  0.020
 AQ6  plan-3  NAH  0.020
 AQ6  plan-3  CAA  0.020
 AQ6  plan-3  CAD  0.020
 AQ6  plan-3  OAJ  0.020
 AQ6  plan-3  CAK  0.020
 AQ6  plan-3  CBE  0.020
 AQ6  plan-3  CBJ  0.020
 AQ6  plan-3  CBI  0.020
 AQ6  plan-3  CBF  0.020
 AQ6  plan-3  CAL  0.020
 AQ6  plan-3  CAG  0.020
 AQ6  plan-3  OAQ  0.020
 AQ6  plan-3  CAB  0.020
 AQ6  plan-3  CAF  0.020
 AQ6  plan-3  NAO  0.020
 AQ6  plan-3  H21  0.020
 AQ6  plan-3  H24  0.020
 AQ6  plan-3  H25  0.020
 AQ6  plan-3  H26  0.020
 AQ6  plan-3  H27  0.020
 AQ6  plan-4  CAR  0.020
 AQ6  plan-4  CAP  0.020
 AQ6  plan-4  OAW  0.020
 AQ6  plan-4  OBB  0.020
 AQ6  plan-4  H31  0.020

