# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 07:16:47 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2
#
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
 8ZQ  8ZQ  2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  ligand  68  39  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8ZQ
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
 8ZQ  CAZ  C   CH2   0  -0.455  -5.9335  -3.8838   0.6275
 8ZQ  CBA  C   CH2   0  -0.320  -7.1398  -4.8041   0.8137
 8ZQ  NBB  N   NH1   0  -0.574  -8.0987  -4.7537  -0.2772
 8ZQ  CBC  C   CH2   0  -0.322  -8.5298  -3.3925  -0.5511
 8ZQ  CBD  C   CH2   0  -0.439  -7.3798  -2.4146  -0.7938
 8ZQ  CAY  C   CH1   0  -0.058  -6.3942  -2.4530   0.3725
 8ZQ  NAX  N   NH1   0  -0.654  -5.2454  -1.5945   0.1543
 8ZQ  CAW  C   C     0   0.535  -5.2139  -0.2961   0.4894
 8ZQ  OBE  O   O     0  -0.489  -6.1634   0.2932   0.9889
 8ZQ  CAV  C   CR6   0   0.002  -3.9226   0.4190   0.2308
 8ZQ  CBF  C   CR16  0  -0.421  -2.7021  -0.2365   0.2710
 8ZQ  CAU  C   CR16  0  -0.352  -3.9639   1.7916   0.0085
 8ZQ  CAM  C   CR6   0   0.081  -2.7887   2.5037  -0.2018
 8ZQ  CAN  C   CR6   0   0.013  -2.8497   3.9542  -0.4937
 8ZQ  CAO  C   CR16  0  -0.299  -3.6755   4.4026  -1.5232
 8ZQ  CAP  C   CR16  0  -0.279  -3.7817   5.7456  -1.8476
 8ZQ  CAQ  C   CR16  0  -0.257  -3.0469   6.6689  -1.1138
 8ZQ  CAR  C   CR16  0  -0.323  -2.2296   6.2507  -0.0794
 8ZQ  CAS  C   CR6   0   0.265  -2.1112   4.8943   0.2525
 8ZQ  NAT  N   NH2   0  -0.856  -1.2606   4.5142   1.2673
 8ZQ  CAL  C   CR16  0  -0.364  -1.5609   1.8409  -0.1666
 8ZQ  CAK  C   CR6   0   0.420  -1.5138   0.4708   0.0758
 8ZQ  NAJ  N   NH1   0  -0.774  -0.3359  -0.2732   0.1314
 8ZQ  CAI  C   CR5   0   0.345   0.9434   0.1544   0.1155
 8ZQ  SBG  S   S2    0   0.200   2.2247  -1.0218   0.2203
 8ZQ  NAH  N   N     0  -0.445   1.3467   1.3892   0.0314
 8ZQ  CAG  C   CR15  0   0.077   2.6989   1.4576   0.0561
 8ZQ  CAF  C   CR5   0  -0.409   3.3753   0.2805   0.1523
 8ZQ  CAE  C   C     0   0.538   4.8355   0.1481   0.2052
 8ZQ  OBH  O   O     0  -0.459   5.5554   1.1321   0.2161
 8ZQ  NAD  N   NH1   0  -0.768   5.3292  -1.1146   0.2438
 8ZQ  CAC  C   CR6   0   0.350   6.7119  -1.3746   0.3299
 8ZQ  CAB  C   CR6   0  -0.069   7.5400  -1.1836  -0.7732
 8ZQ  CL   CL  CL    0  -0.112   6.8604  -0.6396  -2.2654
 8ZQ  CBM  C   CR16  0  -0.251   8.9001  -1.4381  -0.7046
 8ZQ  CBL  C   CR16  0  -0.244   9.4332  -1.9039   0.4866
 8ZQ  CBK  C   CR16  0  -0.313   8.6168  -2.1106   1.5881
 8ZQ  CBI  C   CR6   0   0.077   7.2525  -1.8440   1.5300
 8ZQ  CBJ  C   CH3   0  -0.722   6.3725  -2.0514   2.7259
 8ZQ  H1   H   HCH2  0   0.241  -5.2904  -3.9217   1.5105
 8ZQ  H2   H   HCH2  0   0.222  -5.3377  -4.2364  -0.2223
 8ZQ  H3   H   HCH2  0   0.241  -6.8035  -5.8345   0.9415
 8ZQ  H4   H   HCH2  0   0.219  -7.6592  -4.5294   1.7380
 8ZQ  H5   H   HNH1  0   0.339  -7.6652  -5.1335  -1.1115
 8ZQ  H7   H   HCH2  0   0.240  -9.2001  -3.4012  -1.4122
 8ZQ  H8   H   HCH2  0   0.218  -9.1242  -3.0460   0.3014
 8ZQ  H9   H   HCH2  0   0.218  -6.8590  -2.6859  -1.7185
 8ZQ  H10  H   HCH2  0   0.237  -7.7683  -1.4019  -0.9262
 8ZQ  H11  H   HCH1  0   0.241  -6.9020  -2.0895   1.2697
 8ZQ  H12  H   HNH1  0   0.401  -4.4865  -1.9774  -0.3875
 8ZQ  H13  H   HCR6  0   0.275  -2.6487  -1.2971   0.4881
 8ZQ  H14  H   HCR6  0   0.256  -4.9145   2.3084   0.0018
 8ZQ  H15  H   HCR6  0   0.250  -4.2375   3.6713  -2.0921
 8ZQ  H16  H   HCR6  0   0.247  -4.4211   6.0643  -2.6598
 8ZQ  H17  H   HCR6  0   0.253  -3.1109   7.7246  -1.3453
 8ZQ  H18  H   HCR6  0   0.256  -1.6682   6.9813   0.4915
 8ZQ  H19  H   HNH2  0   0.382  -1.4525   3.6318   1.7130
 8ZQ  H20  H   HNH2  0   0.382  -1.0432   5.2334   1.9386
 8ZQ  H21  H   HCR6  0   0.304  -0.6483   2.3924  -0.3303
 8ZQ  H22  H   HNH1  0   0.430  -0.4693  -1.2687   0.2261
 8ZQ  H23  H   HCR5  0   0.287   3.1807   2.4235  -0.0022
 8ZQ  H24  H   HNH1  0   0.412   4.7088  -1.9101   0.2546
 8ZQ  H25  H   HCR6  0   0.281   9.5305  -1.2798  -1.5686
 8ZQ  H26  H   HCR6  0   0.270  10.4935  -2.1081   0.5517
 8ZQ  H27  H   HCR6  0   0.260   9.0458  -2.4764   2.5123
 8ZQ  H28  H   HCH3  0   0.251   5.6074  -2.8072   2.5408
 8ZQ  H29  H   HCH3  0   0.255   6.9576  -2.3810   3.5824
 8ZQ  H30  H   HCH3  0   0.254   5.8562  -1.1321   3.0058

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
 8ZQ  CBA  CAZ  single    1.529  0.020  1.529
 8ZQ  CBA  NBB  single    1.453  0.020  1.453
 8ZQ  CBC  NBB  single    1.454  0.020  1.454
 8ZQ  CBC  CBD  single    1.529  0.020  1.529
 8ZQ  CAZ  CAY  single    1.525  0.020  1.525
 8ZQ  OBE  CAW  double    1.224  0.020  1.224
 8ZQ  CAY  CBD  single    1.527  0.020  1.527
 8ZQ  CAY  NAX  single    1.451  0.020  1.451
 8ZQ  CAW  NAX  single    1.341  0.020  1.341
 8ZQ  CAW  CAV  single    1.499  0.020  1.499
 8ZQ  CBF  CAV  aromatic  1.386  0.020  1.386
 8ZQ  CBF  CAK  aromatic  1.397  0.020  1.397
 8ZQ  CAV  CAU  aromatic  1.391  0.020  1.391
 8ZQ  NAJ  CAK  single    1.394  0.020  1.394
 8ZQ  NAJ  CAI  single    1.349  0.020  1.349
 8ZQ  NAH  CAI  aromatic  1.302  0.020  1.302
 8ZQ  NAH  CAG  aromatic  1.354  0.020  1.354
 8ZQ  CAK  CAL  aromatic  1.392  0.020  1.392
 8ZQ  CAU  CAM  aromatic  1.390  0.020  1.390
 8ZQ  CAI  SBG  aromatic  1.742  0.020  1.742
 8ZQ  CAG  CAF  aromatic  1.361  0.020  1.361
 8ZQ  CAL  CAM  aromatic  1.396  0.020  1.396
 8ZQ  CAM  CAN  single    1.481  0.020  1.481
 8ZQ  CAF  SBG  aromatic  1.739  0.020  1.739
 8ZQ  CAF  CAE  single    1.467  0.020  1.467
 8ZQ  CAN  CAS  aromatic  1.409  0.020  1.409
 8ZQ  CAN  CAO  aromatic  1.394  0.020  1.394
 8ZQ  NAT  CAS  single    1.378  0.020  1.378
 8ZQ  CBJ  CBI  single    1.499  0.020  1.499
 8ZQ  NAD  CAE  single    1.356  0.020  1.356
 8ZQ  NAD  CAC  single    1.410  0.020  1.410
 8ZQ  CAE  OBH  double    1.219  0.020  1.219
 8ZQ  CAS  CAR  aromatic  1.401  0.020  1.401
 8ZQ  CAO  CAP  aromatic  1.386  0.020  1.386
 8ZQ  CBI  CAC  aromatic  1.397  0.020  1.397
 8ZQ  CBI  CBK  aromatic  1.391  0.020  1.391
 8ZQ  CAC  CAB  aromatic  1.393  0.020  1.393
 8ZQ  CAR  CAQ  aromatic  1.383  0.020  1.383
 8ZQ  CAP  CAQ  aromatic  1.389  0.020  1.389
 8ZQ  CL   CAB  single    1.728  0.020  1.728
 8ZQ  CAB  CBM  aromatic  1.385  0.020  1.385
 8ZQ  CBK  CBL  aromatic  1.387  0.020  1.387
 8ZQ  CBL  CBM  aromatic  1.386  0.020  1.386
 8ZQ  CAZ  H1   single    0.970  0.020  1.090
 8ZQ  CAZ  H2   single    0.970  0.020  1.090
 8ZQ  CBA  H3   single    0.970  0.020  1.090
 8ZQ  CBA  H4   single    0.970  0.020  1.090
 8ZQ  NBB  H5   single    0.890  0.020  1.040
 8ZQ  CBC  H7   single    0.970  0.020  1.090
 8ZQ  CBC  H8   single    0.970  0.020  1.090
 8ZQ  CBD  H9   single    0.970  0.020  1.090
 8ZQ  CBD  H10  single    0.970  0.020  1.090
 8ZQ  CAY  H11  single    0.970  0.020  1.090
 8ZQ  NAX  H12  single    0.860  0.020  1.020
 8ZQ  CBF  H13  single    0.930  0.020  1.080
 8ZQ  CAU  H14  single    0.930  0.020  1.080
 8ZQ  CAO  H15  single    0.930  0.020  1.080
 8ZQ  CAP  H16  single    0.930  0.020  1.080
 8ZQ  CAQ  H17  single    0.930  0.020  1.080
 8ZQ  CAR  H18  single    0.930  0.020  1.080
 8ZQ  NAT  H19  single    0.890  0.020  1.040
 8ZQ  NAT  H20  single    0.890  0.020  1.040
 8ZQ  CAL  H21  single    0.930  0.020  1.080
 8ZQ  NAJ  H22  single    0.860  0.020  1.020
 8ZQ  CAG  H23  single    0.930  0.020  1.080
 8ZQ  NAD  H24  single    0.860  0.020  1.020
 8ZQ  CBM  H25  single    0.930  0.020  1.080
 8ZQ  CBL  H26  single    0.930  0.020  1.080
 8ZQ  CBK  H27  single    0.930  0.020  1.080
 8ZQ  CBJ  H28  single    0.970  0.020  1.090
 8ZQ  CBJ  H29  single    0.970  0.020  1.090
 8ZQ  CBJ  H30  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
 8ZQ  H2   CAZ  H1   107.17  3.000
 8ZQ  H2   CAZ  CAY  109.66  3.000
 8ZQ  H1   CAZ  CAY  110.21  3.000
 8ZQ  H2   CAZ  CBA  109.25  3.000
 8ZQ  H1   CAZ  CBA  110.18  3.000
 8ZQ  CAY  CAZ  CBA  110.30  3.000
 8ZQ  H4   CBA  H3   106.50  3.000
 8ZQ  H4   CBA  NBB  108.17  3.000
 8ZQ  H3   CBA  NBB  108.90  3.000
 8ZQ  H4   CBA  CAZ  109.02  3.000
 8ZQ  H3   CBA  CAZ  109.85  3.000
 8ZQ  NBB  CBA  CAZ  114.10  3.000
 8ZQ  H5   NBB  CBC  108.81  3.000
 8ZQ  H5   NBB  CBA  108.82  3.000
 8ZQ  CBC  NBB  CBA  111.69  3.000
 8ZQ  H8   CBC  H7   106.46  3.000
 8ZQ  H8   CBC  CBD  109.23  3.000
 8ZQ  H7   CBC  CBD  109.99  3.000
 8ZQ  H8   CBC  NBB  108.09  3.000
 8ZQ  H7   CBC  NBB  108.86  3.000
 8ZQ  CBD  CBC  NBB  113.93  3.000
 8ZQ  H10  CBD  H9   107.24  3.000
 8ZQ  H10  CBD  CAY  110.19  3.000
 8ZQ  H9   CBD  CAY  109.36  3.000
 8ZQ  H10  CBD  CBC  110.16  3.000
 8ZQ  H9   CBD  CBC  109.47  3.000
 8ZQ  CAY  CBD  CBC  110.37  3.000
 8ZQ  H11  CAY  NAX  107.13  3.000
 8ZQ  H11  CAY  CBD  108.58  3.000
 8ZQ  NAX  CAY  CBD  112.41  3.000
 8ZQ  H11  CAY  CAZ  108.36  3.000
 8ZQ  NAX  CAY  CAZ  109.95  3.000
 8ZQ  CBD  CAY  CAZ  110.26  3.000
 8ZQ  H12  NAX  CAW  118.97  3.000
 8ZQ  H12  NAX  CAY  116.89  3.000
 8ZQ  CAW  NAX  CAY  123.64  3.000
 8ZQ  CAV  CAW  OBE  120.60  3.000
 8ZQ  CAV  CAW  NAX  116.04  3.000
 8ZQ  OBE  CAW  NAX  123.35  3.000
 8ZQ  CAU  CAV  CBF  119.83  3.000
 8ZQ  CAU  CAV  CAW  118.22  3.000
 8ZQ  CBF  CAV  CAW  121.88  3.000
 8ZQ  H13  CBF  CAK  118.80  3.000
 8ZQ  H13  CBF  CAV  120.80  3.000
 8ZQ  CAK  CBF  CAV  120.37  3.000
 8ZQ  H14  CAU  CAM  119.80  3.000
 8ZQ  H14  CAU  CAV  119.89  3.000
 8ZQ  CAM  CAU  CAV  120.30  3.000
 8ZQ  CAL  CAM  CAN  120.42  3.000
 8ZQ  CAN  CAM  CAU  119.79  3.000
 8ZQ  CAL  CAM  CAU  119.77  3.000
 8ZQ  CAS  CAN  CAO  119.14  3.000
 8ZQ  CAO  CAN  CAM  119.02  3.000
 8ZQ  CAS  CAN  CAM  121.84  3.000
 8ZQ  H15  CAO  CAP  119.44  3.000
 8ZQ  H15  CAO  CAN  118.55  3.000
 8ZQ  CAP  CAO  CAN  122.01  3.000
 8ZQ  H16  CAP  CAQ  120.89  3.000
 8ZQ  H16  CAP  CAO  120.44  3.000
 8ZQ  CAQ  CAP  CAO  118.68  3.000
 8ZQ  H17  CAQ  CAR  119.31  3.000
 8ZQ  H17  CAQ  CAP  120.25  3.000
 8ZQ  CAR  CAQ  CAP  120.43  3.000
 8ZQ  H18  CAR  CAS  118.94  3.000
 8ZQ  H18  CAR  CAQ  119.75  3.000
 8ZQ  CAS  CAR  CAQ  121.31  3.000
 8ZQ  NAT  CAS  CAR  119.58  3.000
 8ZQ  CAR  CAS  CAN  118.42  3.000
 8ZQ  NAT  CAS  CAN  121.98  3.000
 8ZQ  H20  NAT  H19  111.82  3.000
 8ZQ  H20  NAT  CAS  115.28  3.000
 8ZQ  H19  NAT  CAS  116.75  3.000
 8ZQ  H21  CAL  CAK  120.06  3.000
 8ZQ  H21  CAL  CAM  119.84  3.000
 8ZQ  CAK  CAL  CAM  120.10  3.000
 8ZQ  NAJ  CAK  CAL  124.10  3.000
 8ZQ  CAL  CAK  CBF  119.61  3.000
 8ZQ  NAJ  CAK  CBF  116.29  3.000
 8ZQ  H22  NAJ  CAI  116.07  3.000
 8ZQ  H22  NAJ  CAK  114.74  3.000
 8ZQ  CAI  NAJ  CAK  129.16  3.000
 8ZQ  NAH  CAI  SBG  114.61  3.000
 8ZQ  SBG  CAI  NAJ  118.85  3.000
 8ZQ  NAH  CAI  NAJ  126.54  3.000
 8ZQ  CAF  SBG  CAI   88.77  3.000
 8ZQ  CAG  NAH  CAI  110.86  3.000
 8ZQ  H23  CAG  CAF  123.72  3.000
 8ZQ  H23  CAG  NAH  119.29  3.000
 8ZQ  CAF  CAG  NAH  116.99  3.000
 8ZQ  CAE  CAF  CAG  125.12  3.000
 8ZQ  CAE  CAF  SBG  126.12  3.000
 8ZQ  CAG  CAF  SBG  108.76  3.000
 8ZQ  NAD  CAE  OBH  122.42  3.000
 8ZQ  OBH  CAE  CAF  121.01  3.000
 8ZQ  NAD  CAE  CAF  116.57  3.000
 8ZQ  H24  NAD  CAC  117.21  3.000
 8ZQ  H24  NAD  CAE  120.70  3.000
 8ZQ  CAC  NAD  CAE  122.04  3.000
 8ZQ  CBI  CAC  CAB  119.76  3.000
 8ZQ  CAB  CAC  NAD  120.65  3.000
 8ZQ  CBI  CAC  NAD  119.59  3.000
 8ZQ  CBM  CAB  CL   119.13  3.000
 8ZQ  CBM  CAB  CAC  121.29  3.000
 8ZQ  CL   CAB  CAC  119.57  3.000
 8ZQ  H25  CBM  CBL  120.78  3.000
 8ZQ  H25  CBM  CAB  120.40  3.000
 8ZQ  CBL  CBM  CAB  118.82  3.000
 8ZQ  H26  CBL  CBK  120.08  3.000
 8ZQ  H26  CBL  CBM  119.49  3.000
 8ZQ  CBK  CBL  CBM  120.43  3.000
 8ZQ  H27  CBK  CBI  119.27  3.000
 8ZQ  H27  CBK  CBL  119.69  3.000
 8ZQ  CBI  CBK  CBL  121.04  3.000
 8ZQ  CBJ  CBI  CBK  121.05  3.000
 8ZQ  CBK  CBI  CAC  118.66  3.000
 8ZQ  CBJ  CBI  CAC  120.29  3.000
 8ZQ  H30  CBJ  H29  107.92  3.000
 8ZQ  H30  CBJ  H28  107.18  3.000
 8ZQ  H29  CBJ  H28  107.49  3.000
 8ZQ  H30  CBJ  CBI  111.47  3.000
 8ZQ  H29  CBJ  CBI  110.74  3.000
 8ZQ  H28  CBJ  CBI  111.84  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
 8ZQ  CONST_01  CAL  CAK  CBF  CAV     0.00   0.0  0
 8ZQ  CONST_02  CAL  CAM  CAU  CAV     0.00   0.0  0
 8ZQ  CONST_03  CAN  CAM  CAU  CAV   180.00   0.0  0
 8ZQ  CONST_04  CAM  CAU  CAV  CBF     0.00   0.0  0
 8ZQ  CONST_05  CAM  CAL  CAK  CBF     0.00   0.0  0
 8ZQ  CONST_06  CAK  CBF  CAV  CAU     0.00   0.0  0
 8ZQ  CONST_07  CAK  CAL  CAM  CAU     0.00   0.0  0
 8ZQ  CONST_10  CAR  CAS  CAN  CAM   180.00   0.0  0
 8ZQ  CONST_11  CAP  CAO  CAN  CAM   180.00   0.0  0
 8ZQ  CONST_12  CAK  CAL  CAM  CAN   180.00   0.0  0
 8ZQ  CONST_13  CAQ  CAR  CAS  CAN     0.00   0.0  0
 8ZQ  CONST_14  CAQ  CAP  CAO  CAN     0.00   0.0  0
 8ZQ  CONST_16  CAR  CAS  CAN  CAO     0.00   0.0  0
 8ZQ  CONST_17  CAR  CAQ  CAP  CAO     0.00   0.0  0
 8ZQ  CONST_18  CAS  CAN  CAO  CAP     0.00   0.0  0
 8ZQ  CONST_19  CAS  CAR  CAQ  CAP     0.00   0.0  0
 8ZQ  CONST_21  CAF  CAG  NAH  CAI     0.00   0.0  0
 8ZQ  CONST_22  CAG  CAF  SBG  CAI     0.00   0.0  0
 8ZQ  CONST_23  CAG  NAH  CAI  SBG     0.00   0.0  0
 8ZQ  CONST_24  NAH  CAG  CAF  SBG     0.00   0.0  0
 8ZQ  CONST_25  CAF  SBG  CAI  NAH     0.00   0.0  0
 8ZQ  CONST_26  CBL  CBK  CBI  CAC     0.00   0.0  0
 8ZQ  CONST_27  CBL  CBM  CAB  CAC     0.00   0.0  0
 8ZQ  CONST_28  CBK  CBI  CAC  CAB     0.00   0.0  0
 8ZQ  CONST_29  CBK  CBL  CBM  CAB     0.00   0.0  0
 8ZQ  CONST_30  CBI  CAC  CAB  CBM     0.00   0.0  0
 8ZQ  CONST_31  CBI  CBK  CBL  CBM     0.00   0.0  0
 8ZQ  CONST_32  CAK  CBF  CAV  CAW   180.00   0.0  0
 8ZQ  CONST_33  CAM  CAU  CAV  CAW   180.00   0.0  0
 8ZQ  CONST_34  NAJ  CAK  CBF  CAV   180.00   0.0  0
 8ZQ  CONST_35  NAJ  CAK  CAL  CAM   180.00   0.0  0
 8ZQ  CONST_36  NAT  CAS  CAN  CAM     0.00   0.0  0
 8ZQ  CONST_37  NAT  CAS  CAN  CAO   180.00   0.0  0
 8ZQ  CONST_38  NAT  CAS  CAR  CAQ   180.00   0.0  0
 8ZQ  CONST_39  CAG  NAH  CAI  NAJ   180.00   0.0  0
 8ZQ  CONST_40  CAF  SBG  CAI  NAJ   180.00   0.0  0
 8ZQ  CONST_41  CAE  CAF  SBG  CAI   180.00   0.0  0
 8ZQ  CONST_42  CAE  CAF  CAG  NAH   180.00   0.0  0
 8ZQ  CONST_43  CBK  CBI  CAC  NAD   180.00   0.0  0
 8ZQ  CONST_44  CBM  CAB  CAC  NAD   180.00   0.0  0
 8ZQ  CONST_45  CBJ  CBI  CAC  CAB   180.00   0.0  0
 8ZQ  CONST_46  CBI  CAC  CAB  CL    180.00   0.0  0
 8ZQ  CONST_47  CBL  CBM  CAB  CL    180.00   0.0  0
 8ZQ  CONST_48  CBJ  CBI  CBK  CBL   180.00   0.0  0
 8ZQ  CONST_49  H14  CAU  CAV  CBF   180.00   0.0  0
 8ZQ  CONST_50  H21  CAL  CAK  CBF   180.00   0.0  0
 8ZQ  CONST_51  H13  CBF  CAV  CAU   180.00   0.0  0
 8ZQ  CONST_52  H15  CAO  CAN  CAM     0.00   0.0  0
 8ZQ  CONST_53  H18  CAR  CAS  CAN   180.00   0.0  0
 8ZQ  CONST_54  H16  CAP  CAO  CAN   180.00   0.0  0
 8ZQ  CONST_55  H17  CAQ  CAP  CAO   180.00   0.0  0
 8ZQ  CONST_56  H23  CAG  NAH  CAI   180.00   0.0  0
 8ZQ  CONST_57  H27  CBK  CBI  CAC   180.00   0.0  0
 8ZQ  CONST_58  H25  CBM  CAB  CAC   180.00   0.0  0
 8ZQ  CONST_59  H26  CBL  CBM  CAB   180.00   0.0  0
 8ZQ  CONST_60  CAV  CAW  NAX  CAY   180.00   0.0  0
 8ZQ  CONST_61  CAC  NAD  CAE  CAF   180.00   0.0  0
 8ZQ  CONST_67  OBE  CAW  NAX  CAY     0.00   0.0  0
 8ZQ  CONST_68  CAC  NAD  CAE  OBH     0.00   0.0  0
 8ZQ  CONST_69  H12  NAX  CAW  CAV     0.00   0.0  0
 8ZQ  Var_01    CBC  NBB  CBA  CAZ   -53.58  30.0  1
 8ZQ  Var_02    CBD  CBC  NBB  CBA    53.53  30.0  1
 8ZQ  Var_03    CAY  CAZ  CBA  NBB    54.33  30.0  1
 8ZQ  Var_04    CAY  CBD  CBC  NBB   -54.31  30.0  1
 8ZQ  Var_05    CAI  NAJ  CAK  CBF  -172.62  30.0  2
 8ZQ  Var_06    NAH  CAI  NAJ  CAK    -0.61  30.0  2
 8ZQ  Var_07    CBF  CAV  CAW  NAX   -29.84  30.0  2
 8ZQ  Var_08    NAD  CAE  CAF  SBG     3.50  30.0  2
 8ZQ  Var_09    H28  CBJ  CBI  CAC    62.35  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
 8ZQ  chir_01  CAY  CAZ  CBD  NAX  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
 8ZQ  plan-1  NAJ  0.020
 8ZQ  plan-1  CAI  0.020
 8ZQ  plan-1  SBG  0.020
 8ZQ  plan-1  NAH  0.020
 8ZQ  plan-1  CAG  0.020
 8ZQ  plan-1  CAF  0.020
 8ZQ  plan-1  CAE  0.020
 8ZQ  plan-1  H23  0.020
 8ZQ  plan-2  CAW  0.020
 8ZQ  plan-2  CAV  0.020
 8ZQ  plan-2  CBF  0.020
 8ZQ  plan-2  CAU  0.020
 8ZQ  plan-2  CAM  0.020
 8ZQ  plan-2  CAN  0.020
 8ZQ  plan-2  CAL  0.020
 8ZQ  plan-2  CAK  0.020
 8ZQ  plan-2  NAJ  0.020
 8ZQ  plan-2  H13  0.020
 8ZQ  plan-2  H14  0.020
 8ZQ  plan-2  H21  0.020
 8ZQ  plan-3  CAM  0.020
 8ZQ  plan-3  CAN  0.020
 8ZQ  plan-3  CAO  0.020
 8ZQ  plan-3  CAP  0.020
 8ZQ  plan-3  CAQ  0.020
 8ZQ  plan-3  CAR  0.020
 8ZQ  plan-3  CAS  0.020
 8ZQ  plan-3  NAT  0.020
 8ZQ  plan-3  H15  0.020
 8ZQ  plan-3  H16  0.020
 8ZQ  plan-3  H17  0.020
 8ZQ  plan-3  H18  0.020
 8ZQ  plan-4  NAD  0.020
 8ZQ  plan-4  CAC  0.020
 8ZQ  plan-4  CAB  0.020
 8ZQ  plan-4  CL   0.020
 8ZQ  plan-4  CBM  0.020
 8ZQ  plan-4  CBL  0.020
 8ZQ  plan-4  CBK  0.020
 8ZQ  plan-4  CBI  0.020
 8ZQ  plan-4  CBJ  0.020
 8ZQ  plan-4  H25  0.020
 8ZQ  plan-4  H26  0.020
 8ZQ  plan-4  H27  0.020
 8ZQ  plan-5  CAF  0.020
 8ZQ  plan-5  CAE  0.020
 8ZQ  plan-5  OBH  0.020
 8ZQ  plan-5  NAD  0.020
 8ZQ  plan-5  CAC  0.020
 8ZQ  plan-5  H24  0.020
 8ZQ  plan-6  CAS  0.020
 8ZQ  plan-6  NAT  0.020
 8ZQ  plan-6  H19  0.020
 8ZQ  plan-6  H20  0.020
 8ZQ  plan-7  CAY  0.020
 8ZQ  plan-7  NAX  0.020
 8ZQ  plan-7  CAW  0.020
 8ZQ  plan-7  OBE  0.020
 8ZQ  plan-7  CAV  0.020
 8ZQ  plan-7  H12  0.020

