# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 18:52:23 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(c1)C(=O)NC4CCNCC4
#
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
 8ZK  8ZK  ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide  ligand  62  34  .  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_8ZK
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
 8ZK  CAU  C   CH2   0  -0.450   3.3698  -4.0162  -0.1341
 8ZK  CAV  C   CH2   0  -0.319   3.8113  -5.4790  -0.0803
 8ZK  NAW  N   NH1   0  -0.575   4.5684  -5.8273   1.1102
 8ZK  CAX  C   CH2   0  -0.321   5.7063  -4.9430   1.3012
 8ZK  CAY  C   CH2   0  -0.436   5.3432  -3.4585   1.3078
 8ZK  CAT  C   CH1   0  -0.067   4.5675  -3.0889   0.0437
 8ZK  NAS  N   NH1   0  -0.650   4.1286  -1.7069   0.0664
 8ZK  CAR  C   C     0   0.530   4.8461  -0.6838  -0.4262
 8ZK  OAZ  O   O     0  -0.491   5.9280  -0.8259  -0.9810
 8ZK  CAQ  C   CR6   0   0.005   4.2404   0.6765  -0.2583
 8ZK  CBA  C   CR16  0  -0.384   2.8592   0.8525  -0.2143
 8ZK  CAP  C   CR16  0  -0.360   5.0959   1.7652  -0.1678
 8ZK  CAM  C   CR6   0   0.159   4.5845   3.0490   0.0014
 8ZK  CAN  C   CH2   0  -0.506   5.5086   4.2324   0.0812
 8ZK  CAO  C   CH3   0  -0.656   5.9081   4.7365  -1.3043
 8ZK  CAL  C   CR16  0  -0.413   3.2102   3.2213   0.0512
 8ZK  CAK  C   CR6   0   0.411   2.3389   2.1351  -0.0643
 8ZK  NAJ  N   NH1   0  -0.769   0.9743   2.4258  -0.0300
 8ZK  CAI  C   CR5   0   0.347  -0.0748   1.5824  -0.1021
 8ZK  SBB  S   S2    0   0.203  -1.6895   2.2374  -0.1481
 8ZK  NAH  N   N     0  -0.451  -0.0167   0.2818  -0.1525
 8ZK  CAG  C   CR15  0   0.080  -1.2571  -0.2548  -0.2233
 8ZK  CAF  C   CR5   0  -0.411  -2.3058   0.6125  -0.2254
 8ZK  CAE  C   C     0   0.536  -3.7178   0.2245  -0.3009
 8ZK  OBC  O   O     0  -0.456  -4.0408  -0.9368  -0.4805
 8ZK  NAD  N   NH1   0  -0.766  -4.6298   1.2226  -0.1672
 8ZK  CAC  C   CR6   0   0.355  -6.0151   0.9780  -0.2337
 8ZK  CAB  C   CR6   0  -0.071  -6.6200   0.6594  -1.4472
 8ZK  CL   CL  CL    0  -0.113  -5.6663   0.5868  -2.8859
 8ZK  CBH  C   CR16  0  -0.249  -7.9818   0.4194  -1.5310
 8ZK  CBG  C   CR16  0  -0.245  -8.7506   0.5166  -0.3825
 8ZK  CBF  C   CR16  0  -0.310  -8.1624   0.8465   0.8289
 8ZK  CBD  C   CR6   0   0.074  -6.7930   1.0725   0.9241
 8ZK  CBE  C   CH3   0  -0.729  -6.1569   1.4158   2.2377
 8ZK  H1   H   HCH2  0   0.240   2.8712  -3.8080  -1.0840
 8ZK  H2   H   HCH2  0   0.221   2.6400  -3.8297   0.6625
 8ZK  H3   H   HCH2  0   0.240   2.9396  -6.1324  -0.1471
 8ZK  H4   H   HCH2  0   0.218   4.4327  -5.6995  -0.9552
 8ZK  H5   H   HNH1  0   0.340   3.9602  -5.7582   1.9185
 8ZK  H7   H   HCH2  0   0.239   6.2061  -5.2100   2.2342
 8ZK  H8   H   HCH2  0   0.218   6.4255  -5.1349   0.4973
 8ZK  H9   H   HCH2  0   0.218   4.7298  -3.2341   2.1874
 8ZK  H10  H   HCH2  0   0.236   6.2469  -2.8486   1.3824
 8ZK  H11  H   HCH1  0   0.243   5.2302  -3.2038  -0.8177
 8ZK  H12  H   HNH1  0   0.397   3.3357  -1.4993   0.6534
 8ZK  H13  H   HCR6  0   0.289   2.1879   0.0145  -0.3165
 8ZK  H14  H   HCR6  0   0.250   6.1677   1.6172  -0.2109
 8ZK  H15  H   HCH2  0   0.244   5.0286   5.0389   0.6389
 8ZK  H16  H   HCH2  0   0.245   6.4053   3.9545   0.6396
 8ZK  H17  H   HCH3  0   0.234   6.5910   5.5828  -1.2263
 8ZK  H18  H   HCH3  0   0.228   6.4070   3.9556  -1.8793
 8ZK  H19  H   HCH3  0   0.227   5.0349   5.0622  -1.8708
 8ZK  H20  H   HCR6  0   0.270   2.8041   4.2192   0.1818
 8ZK  H21  H   HNH1  0   0.430   0.7546   3.4081   0.0399
 8ZK  H22  H   HCR5  0   0.288  -1.3676  -1.3290  -0.2683
 8ZK  H23  H   HNH1  0   0.409  -4.3413   2.1397   0.1393
 8ZK  H24  H   HCR6  0   0.281  -8.4331   0.1671  -2.4805
 8ZK  H25  H   HCR6  0   0.269  -9.8161   0.3377  -0.4370
 8ZK  H26  H   HCR6  0   0.260  -8.7738   0.9185   1.7193
 8ZK  H27  H   HCH3  0   0.253  -5.7211   2.4167   2.2256
 8ZK  H28  H   HCH3  0   0.257  -6.8910   1.3869   3.0404
 8ZK  H29  H   HCH3  0   0.255  -5.3550   0.7207   2.4897

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
 8ZK  CAU  CAV  single    1.529  0.020  1.529
 8ZK  CAU  CAT  single    1.525  0.020  1.525
 8ZK  CAV  NAW  single    1.453  0.020  1.453
 8ZK  CAT  NAS  single    1.450  0.020  1.450
 8ZK  CAT  CAY  single    1.529  0.020  1.529
 8ZK  NAS  CAR  single    1.343  0.020  1.343
 8ZK  NAW  CAX  single    1.454  0.020  1.454
 8ZK  CAY  CAX  single    1.528  0.020  1.528
 8ZK  CAR  OAZ  double    1.224  0.020  1.224
 8ZK  CAR  CAQ  single    1.499  0.020  1.499
 8ZK  CBA  CAQ  aromatic  1.393  0.020  1.393
 8ZK  CBA  CAK  aromatic  1.392  0.020  1.392
 8ZK  CAQ  CAP  aromatic  1.388  0.020  1.388
 8ZK  NAJ  CAK  single    1.396  0.020  1.396
 8ZK  NAJ  CAI  single    1.348  0.020  1.348
 8ZK  NAH  CAI  aromatic  1.303  0.020  1.303
 8ZK  NAH  CAG  aromatic  1.353  0.020  1.353
 8ZK  CAK  CAL  aromatic  1.397  0.020  1.397
 8ZK  CAI  SBB  aromatic  1.743  0.020  1.743
 8ZK  CAG  CAF  aromatic  1.361  0.020  1.361
 8ZK  CAP  CAM  aromatic  1.392  0.020  1.392
 8ZK  CAL  CAM  aromatic  1.386  0.020  1.386
 8ZK  CAF  SBB  aromatic  1.740  0.020  1.740
 8ZK  CAF  CAE  single    1.466  0.020  1.466
 8ZK  CAM  CAN  single    1.504  0.020  1.504
 8ZK  CBE  CBD  single    1.499  0.020  1.499
 8ZK  NAD  CAE  single    1.359  0.020  1.359
 8ZK  NAD  CAC  single    1.408  0.020  1.408
 8ZK  CAE  OBC  double    1.219  0.020  1.219
 8ZK  CAN  CAO  single    1.528  0.020  1.528
 8ZK  CBD  CAC  aromatic  1.398  0.020  1.398
 8ZK  CBD  CBF  aromatic  1.391  0.020  1.391
 8ZK  CAC  CAB  aromatic  1.393  0.020  1.393
 8ZK  CBF  CBG  aromatic  1.386  0.020  1.386
 8ZK  CAB  CL   single    1.728  0.020  1.728
 8ZK  CAB  CBH  aromatic  1.385  0.020  1.385
 8ZK  CBG  CBH  aromatic  1.385  0.020  1.385
 8ZK  CAU  H1   single    0.970  0.020  1.090
 8ZK  CAU  H2   single    0.970  0.020  1.090
 8ZK  CAV  H3   single    0.970  0.020  1.090
 8ZK  CAV  H4   single    0.970  0.020  1.090
 8ZK  NAW  H5   single    0.890  0.020  1.040
 8ZK  CAX  H7   single    0.970  0.020  1.090
 8ZK  CAX  H8   single    0.970  0.020  1.090
 8ZK  CAY  H9   single    0.970  0.020  1.090
 8ZK  CAY  H10  single    0.970  0.020  1.090
 8ZK  CAT  H11  single    0.970  0.020  1.090
 8ZK  NAS  H12  single    0.860  0.020  1.020
 8ZK  CBA  H13  single    0.930  0.020  1.080
 8ZK  CAP  H14  single    0.930  0.020  1.080
 8ZK  CAN  H15  single    0.970  0.020  1.090
 8ZK  CAN  H16  single    0.970  0.020  1.090
 8ZK  CAO  H17  single    0.970  0.020  1.090
 8ZK  CAO  H18  single    0.970  0.020  1.090
 8ZK  CAO  H19  single    0.970  0.020  1.090
 8ZK  CAL  H20  single    0.930  0.020  1.080
 8ZK  NAJ  H21  single    0.860  0.020  1.020
 8ZK  CAG  H22  single    0.930  0.020  1.080
 8ZK  NAD  H23  single    0.860  0.020  1.020
 8ZK  CBH  H24  single    0.930  0.020  1.080
 8ZK  CBG  H25  single    0.930  0.020  1.080
 8ZK  CBF  H26  single    0.930  0.020  1.080
 8ZK  CBE  H27  single    0.970  0.020  1.090
 8ZK  CBE  H28  single    0.970  0.020  1.090
 8ZK  CBE  H29  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
 8ZK  H2   CAU  H1   107.18  3.000
 8ZK  H2   CAU  CAT  109.55  3.000
 8ZK  H1   CAU  CAT  110.11  3.000
 8ZK  H2   CAU  CAV  109.23  3.000
 8ZK  H1   CAU  CAV  110.16  3.000
 8ZK  CAT  CAU  CAV  110.53  3.000
 8ZK  H4   CAV  H3   106.47  3.000
 8ZK  H4   CAV  NAW  108.09  3.000
 8ZK  H3   CAV  NAW  108.83  3.000
 8ZK  H4   CAV  CAU  109.16  3.000
 8ZK  H3   CAV  CAU  109.87  3.000
 8ZK  NAW  CAV  CAU  114.12  3.000
 8ZK  H5   NAW  CAX  108.86  3.000
 8ZK  H5   NAW  CAV  108.92  3.000
 8ZK  CAX  NAW  CAV  111.69  3.000
 8ZK  H8   CAX  H7   106.48  3.000
 8ZK  H8   CAX  CAY  109.22  3.000
 8ZK  H7   CAX  CAY  110.03  3.000
 8ZK  H8   CAX  NAW  108.12  3.000
 8ZK  H7   CAX  NAW  108.78  3.000
 8ZK  CAY  CAX  NAW  113.92  3.000
 8ZK  H10  CAY  H9   107.09  3.000
 8ZK  H10  CAY  CAT  109.95  3.000
 8ZK  H9   CAY  CAT  109.29  3.000
 8ZK  H10  CAY  CAX  110.24  3.000
 8ZK  H9   CAY  CAX  109.60  3.000
 8ZK  CAT  CAY  CAX  110.60  3.000
 8ZK  H11  CAT  NAS  107.22  3.000
 8ZK  H11  CAT  CAY  108.59  3.000
 8ZK  NAS  CAT  CAY  111.78  3.000
 8ZK  H11  CAT  CAU  108.69  3.000
 8ZK  CAY  CAT  CAU  110.36  3.000
 8ZK  NAS  CAT  CAU  110.09  3.000
 8ZK  H12  NAS  CAR  118.47  3.000
 8ZK  H12  NAS  CAT  116.32  3.000
 8ZK  CAR  NAS  CAT  123.95  3.000
 8ZK  CAQ  CAR  OAZ  120.89  3.000
 8ZK  CAQ  CAR  NAS  115.75  3.000
 8ZK  OAZ  CAR  NAS  123.36  3.000
 8ZK  CAP  CAQ  CBA  120.67  3.000
 8ZK  CAP  CAQ  CAR  118.06  3.000
 8ZK  CBA  CAQ  CAR  121.26  3.000
 8ZK  H13  CBA  CAK  119.56  3.000
 8ZK  H13  CBA  CAQ  121.06  3.000
 8ZK  CAK  CBA  CAQ  119.36  3.000
 8ZK  H14  CAP  CAM  119.63  3.000
 8ZK  H14  CAP  CAQ  120.03  3.000
 8ZK  CAM  CAP  CAQ  120.33  3.000
 8ZK  CAL  CAM  CAN  120.64  3.000
 8ZK  CAN  CAM  CAP  120.43  3.000
 8ZK  CAL  CAM  CAP  118.89  3.000
 8ZK  H16  CAN  H15  106.72  3.000
 8ZK  H16  CAN  CAO  109.45  3.000
 8ZK  H15  CAN  CAO  109.55  3.000
 8ZK  H16  CAN  CAM  109.35  3.000
 8ZK  H15  CAN  CAM  109.77  3.000
 8ZK  CAO  CAN  CAM  111.86  3.000
 8ZK  H19  CAO  H18  107.83  3.000
 8ZK  H19  CAO  H17  107.87  3.000
 8ZK  H18  CAO  H17  107.88  3.000
 8ZK  H19  CAO  CAN  111.12  3.000
 8ZK  H18  CAO  CAN  111.20  3.000
 8ZK  H17  CAO  CAN  110.80  3.000
 8ZK  H20  CAL  CAK  119.43  3.000
 8ZK  H20  CAL  CAM  119.32  3.000
 8ZK  CAK  CAL  CAM  121.25  3.000
 8ZK  NAJ  CAK  CAL  116.48  3.000
 8ZK  CAL  CAK  CBA  119.47  3.000
 8ZK  NAJ  CAK  CBA  124.05  3.000
 8ZK  H21  NAJ  CAI  116.32  3.000
 8ZK  H21  NAJ  CAK  114.67  3.000
 8ZK  CAI  NAJ  CAK  129.00  3.000
 8ZK  NAH  CAI  SBB  114.55  3.000
 8ZK  SBB  CAI  NAJ  119.16  3.000
 8ZK  NAH  CAI  NAJ  126.29  3.000
 8ZK  CAF  SBB  CAI   88.76  3.000
 8ZK  CAG  NAH  CAI  110.91  3.000
 8ZK  H22  CAG  CAF  123.68  3.000
 8ZK  H22  CAG  NAH  119.34  3.000
 8ZK  CAF  CAG  NAH  116.98  3.000
 8ZK  CAE  CAF  CAG  125.00  3.000
 8ZK  CAE  CAF  SBB  126.20  3.000
 8ZK  CAG  CAF  SBB  108.79  3.000
 8ZK  NAD  CAE  OBC  122.45  3.000
 8ZK  OBC  CAE  CAF  121.00  3.000
 8ZK  NAD  CAE  CAF  116.55  3.000
 8ZK  H23  NAD  CAC  116.96  3.000
 8ZK  H23  NAD  CAE  120.38  3.000
 8ZK  CAC  NAD  CAE  121.87  3.000
 8ZK  CBD  CAC  CAB  119.69  3.000
 8ZK  CAB  CAC  NAD  120.53  3.000
 8ZK  CBD  CAC  NAD  119.77  3.000
 8ZK  CBH  CAB  CL   119.01  3.000
 8ZK  CBH  CAB  CAC  121.28  3.000
 8ZK  CL   CAB  CAC  119.70  3.000
 8ZK  H24  CBH  CBG  120.85  3.000
 8ZK  H24  CBH  CAB  120.25  3.000
 8ZK  CBG  CBH  CAB  118.89  3.000
 8ZK  H25  CBG  CBF  120.08  3.000
 8ZK  H25  CBG  CBH  119.55  3.000
 8ZK  CBF  CBG  CBH  120.37  3.000
 8ZK  H26  CBF  CBD  119.27  3.000
 8ZK  H26  CBF  CBG  119.66  3.000
 8ZK  CBD  CBF  CBG  121.07  3.000
 8ZK  CBE  CBD  CBF  120.98  3.000
 8ZK  CBF  CBD  CAC  118.69  3.000
 8ZK  CBE  CBD  CAC  120.33  3.000
 8ZK  H29  CBE  H28  107.97  3.000
 8ZK  H29  CBE  H27  107.06  3.000
 8ZK  H28  CBE  H27  107.57  3.000
 8ZK  H29  CBE  CBD  111.61  3.000
 8ZK  H28  CBE  CBD  110.74  3.000
 8ZK  H27  CBE  CBD  111.69  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
 8ZK  CONST_01  CAL  CAK  CBA  CAQ     0.00   0.0  0
 8ZK  CONST_02  CAL  CAM  CAP  CAQ     0.00   0.0  0
 8ZK  CONST_03  CAM  CAP  CAQ  CBA     0.00   0.0  0
 8ZK  CONST_04  CAM  CAL  CAK  CBA     0.00   0.0  0
 8ZK  CONST_05  CAK  CBA  CAQ  CAP     0.00   0.0  0
 8ZK  CONST_06  CAK  CAL  CAM  CAP     0.00   0.0  0
 8ZK  CONST_07  CAF  CAG  NAH  CAI     0.00   0.0  0
 8ZK  CONST_08  CAG  CAF  SBB  CAI     0.00   0.0  0
 8ZK  CONST_09  CAG  NAH  CAI  SBB     0.00   0.0  0
 8ZK  CONST_10  NAH  CAG  CAF  SBB     0.00   0.0  0
 8ZK  CONST_11  CAF  SBB  CAI  NAH     0.00   0.0  0
 8ZK  CONST_12  CBG  CBF  CBD  CAC     0.00   0.0  0
 8ZK  CONST_13  CBG  CBH  CAB  CAC     0.00   0.0  0
 8ZK  CONST_14  CBF  CBD  CAC  CAB     0.00   0.0  0
 8ZK  CONST_15  CBF  CBG  CBH  CAB     0.00   0.0  0
 8ZK  CONST_16  CBD  CAC  CAB  CBH     0.00   0.0  0
 8ZK  CONST_17  CBD  CBF  CBG  CBH     0.00   0.0  0
 8ZK  CONST_18  CAK  CBA  CAQ  CAR   180.00   0.0  0
 8ZK  CONST_19  CAM  CAP  CAQ  CAR   180.00   0.0  0
 8ZK  CONST_20  NAJ  CAK  CBA  CAQ   180.00   0.0  0
 8ZK  CONST_21  CAN  CAM  CAP  CAQ   180.00   0.0  0
 8ZK  CONST_22  NAJ  CAK  CAL  CAM   180.00   0.0  0
 8ZK  CONST_23  CAK  CAL  CAM  CAN   180.00   0.0  0
 8ZK  CONST_24  CAG  NAH  CAI  NAJ   180.00   0.0  0
 8ZK  CONST_25  CAF  SBB  CAI  NAJ   180.00   0.0  0
 8ZK  CONST_26  CAE  CAF  SBB  CAI   180.00   0.0  0
 8ZK  CONST_27  CAE  CAF  CAG  NAH   180.00   0.0  0
 8ZK  CONST_28  CBF  CBD  CAC  NAD   180.00   0.0  0
 8ZK  CONST_29  CBH  CAB  CAC  NAD   180.00   0.0  0
 8ZK  CONST_30  CBE  CBD  CAC  CAB   180.00   0.0  0
 8ZK  CONST_31  CBD  CAC  CAB  CL    180.00   0.0  0
 8ZK  CONST_32  CBG  CBH  CAB  CL    180.00   0.0  0
 8ZK  CONST_33  CBE  CBD  CBF  CBG   180.00   0.0  0
 8ZK  CONST_34  H14  CAP  CAQ  CBA   180.00   0.0  0
 8ZK  CONST_35  H20  CAL  CAK  CBA   180.00   0.0  0
 8ZK  CONST_36  H13  CBA  CAQ  CAP   180.00   0.0  0
 8ZK  CONST_37  H22  CAG  NAH  CAI   180.00   0.0  0
 8ZK  CONST_38  H26  CBF  CBD  CAC   180.00   0.0  0
 8ZK  CONST_39  H24  CBH  CAB  CAC   180.00   0.0  0
 8ZK  CONST_40  H25  CBG  CBH  CAB   180.00   0.0  0
 8ZK  CONST_41  CAQ  CAR  NAS  CAT   180.00   0.0  0
 8ZK  CONST_42  CAC  NAD  CAE  CAF   180.00   0.0  0
 8ZK  CONST_46  OAZ  CAR  NAS  CAT     0.00   0.0  0
 8ZK  CONST_47  CAC  NAD  CAE  OBC     0.00   0.0  0
 8ZK  CONST_48  H12  NAS  CAR  CAQ     0.00   0.0  0
 8ZK  Var_01    CAX  NAW  CAV  CAU   -53.68  30.0  1
 8ZK  Var_02    CAY  CAX  NAW  CAV    53.69  30.0  1
 8ZK  Var_03    CAT  CAU  CAV  NAW    54.01  30.0  1
 8ZK  Var_04    CAT  CAY  CAX  NAW   -54.12  30.0  1
 8ZK  Var_05    CAI  NAJ  CAK  CBA     1.43  30.0  2
 8ZK  Var_06    NAH  CAI  NAJ  CAK     3.79  30.0  2
 8ZK  Var_07    CBA  CAQ  CAR  NAS   -29.45  30.0  2
 8ZK  Var_08    CAO  CAN  CAM  CAP    83.50  30.0  2
 8ZK  Var_09    NAD  CAE  CAF  SBB    -6.81  30.0  2
 8ZK  Var_10    H27  CBE  CBD  CAC    63.65  30.0  2
 8ZK  Var_11    H17  CAO  CAN  CAM  -179.02  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
 8ZK  chir_01  CAT  CAU  NAS  CAY  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
 8ZK  plan-1  NAJ  0.020
 8ZK  plan-1  CAI  0.020
 8ZK  plan-1  SBB  0.020
 8ZK  plan-1  NAH  0.020
 8ZK  plan-1  CAG  0.020
 8ZK  plan-1  CAF  0.020
 8ZK  plan-1  CAE  0.020
 8ZK  plan-1  H22  0.020
 8ZK  plan-2  CAR  0.020
 8ZK  plan-2  CAQ  0.020
 8ZK  plan-2  CBA  0.020
 8ZK  plan-2  CAP  0.020
 8ZK  plan-2  CAM  0.020
 8ZK  plan-2  CAN  0.020
 8ZK  plan-2  CAL  0.020
 8ZK  plan-2  CAK  0.020
 8ZK  plan-2  NAJ  0.020
 8ZK  plan-2  H13  0.020
 8ZK  plan-2  H14  0.020
 8ZK  plan-2  H20  0.020
 8ZK  plan-3  NAD  0.020
 8ZK  plan-3  CAC  0.020
 8ZK  plan-3  CAB  0.020
 8ZK  plan-3  CL   0.020
 8ZK  plan-3  CBH  0.020
 8ZK  plan-3  CBG  0.020
 8ZK  plan-3  CBF  0.020
 8ZK  plan-3  CBD  0.020
 8ZK  plan-3  CBE  0.020
 8ZK  plan-3  H24  0.020
 8ZK  plan-3  H25  0.020
 8ZK  plan-3  H26  0.020
 8ZK  plan-4  CAF  0.020
 8ZK  plan-4  CAE  0.020
 8ZK  plan-4  OBC  0.020
 8ZK  plan-4  NAD  0.020
 8ZK  plan-4  CAC  0.020
 8ZK  plan-4  H23  0.020
 8ZK  plan-5  CAT  0.020
 8ZK  plan-5  NAS  0.020
 8ZK  plan-5  CAR  0.020
 8ZK  plan-5  OAZ  0.020
 8ZK  plan-5  CAQ  0.020
 8ZK  plan-5  H12  0.020

