# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:06:42 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)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
 8ZT  8ZT  ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide  ligand  63  35  .  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_8ZT
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
 8ZT  CAL  C   CH2   0  -0.330  -5.3684   3.0094   0.5514
 8ZT  CAM  C   CH2   0  -0.182  -6.6699   3.6373   1.0181
 8ZT  OAN  O   O2    0  -0.482  -7.6993   3.4912   0.0678
 8ZT  CAO  C   CH2   0  -0.188  -7.9255   2.1277  -0.2081
 8ZT  CAP  C   CH2   0  -0.322  -6.6722   1.4440  -0.7185
 8ZT  NAK  N   NT    0  -0.533  -5.5865   1.6112   0.2384
 8ZT  CAJ  C   CR6   0   0.421  -4.4791   0.7733   0.1191
 8ZT  CAI  C   CR16  0  -0.530  -3.1759   1.2685   0.1790
 8ZT  CAQ  C   CR16  0  -0.450  -4.6715  -0.6052  -0.0066
 8ZT  CAR  C   CR6   0   0.435  -3.5903  -1.4822  -0.0843
 8ZT  NAS  N   NT    0  -0.533  -3.8295  -2.8537  -0.1593
 8ZT  CAT  C   CH2   0  -0.331  -2.7056  -3.7625  -0.0514
 8ZT  CAU  C   CH2   0  -0.181  -3.2105  -5.1645   0.2396
 8ZT  OAV  O   O2    0  -0.483  -4.1250  -5.6127  -0.7333
 8ZT  CAW  C   CH2   0  -0.186  -5.2276  -4.7387  -0.8162
 8ZT  CAX  C   CH2   0  -0.322  -4.7965  -3.3226  -1.1427
 8ZT  CAY  C   CR16  0  -0.496  -2.2842  -0.9783  -0.0301
 8ZT  CAH  C   CR6   0   0.448  -2.0937   0.3904   0.1172
 8ZT  NAG  N   NH1   0  -0.772  -0.8306   0.9865   0.1910
 8ZT  CAF  C   CR5   0   0.348   0.3919   0.4298   0.0949
 8ZT  SAZ  S   S2    0   0.192   1.7949   1.4564   0.2430
 8ZT  NAE  N   N     0  -0.451   0.6640  -0.8295  -0.1027
 8ZT  CAD  C   CR15  0   0.080   2.0009  -1.0332  -0.1546
 8ZT  CAC  C   CR5   0  -0.412   2.8006   0.0566   0.0051
 8ZT  CAB  C   C     0   0.537   4.2664   0.0405  -0.0304
 8ZT  OAA  O   O     0  -0.459   4.8800  -0.9906  -0.2467
 8ZT  NBA  N   NH1   0  -0.768   4.8905   1.2258   0.1909
 8ZT  CBB  C   CR6   0   0.353   6.2926   1.3554   0.1572
 8ZT  CBC  C   CR6   0  -0.070   7.0818   0.8250   1.1746
 8ZT  CLB  CL  CL    0  -0.113   6.3321   0.0166   2.5050
 8ZT  CBE  C   CR16  0  -0.250   8.4611   0.9549   1.1572
 8ZT  CBF  C   CR16  0  -0.245   9.0555   1.6402   0.1097
 8ZT  CBG  C   CR16  0  -0.311   8.2795   2.1853  -0.9017
 8ZT  CBH  C   CR6   0   0.075   6.8952   2.0463  -0.8982
 8ZT  CBI  C   CH3   0  -0.726   6.0588   2.6252  -1.9995
 8ZT  H1   H   HCH2  0   0.219  -4.9700   3.5686  -0.3089
 8ZT  H2   H   HCH2  0   0.257  -4.6476   3.0994   1.3651
 8ZT  H3   H   HCH2  0   0.204  -6.9622   3.1830   1.9750
 8ZT  H4   H   HCH2  0   0.242  -6.5231   4.7055   1.1834
 8ZT  H5   H   HCH2  0   0.205  -8.2801   1.6045   0.6911
 8ZT  H6   H   HCH2  0   0.241  -8.7096   2.0700  -0.9639
 8ZT  H7   H   HCH2  0   0.258  -6.9000   0.3900  -0.8637
 8ZT  H8   H   HCH2  0   0.223  -6.3936   1.8568  -1.6994
 8ZT  H9   H   HCR6  0   0.278  -2.9859   2.3309   0.2547
 8ZT  H10  H   HCR6  0   0.263  -5.6760  -1.0034   0.0239
 8ZT  H11  H   HCH2  0   0.219  -2.0899  -3.7660  -0.9640
 8ZT  H12  H   HCH2  0   0.256  -2.0618  -3.4656   0.7779
 8ZT  H13  H   HCH2  0   0.242  -2.3717  -5.8615   0.2499
 8ZT  H14  H   HCH2  0   0.204  -3.6742  -5.1752   1.2360
 8ZT  H15  H   HCH2  0   0.240  -5.8858  -5.1135  -1.6013
 8ZT  H16  H   HCH2  0   0.205  -5.7917  -4.7378   0.1274
 8ZT  H17  H   HCH2  0   0.258  -5.6819  -2.6894  -1.1469
 8ZT  H18  H   HCH2  0   0.223  -4.3676  -3.2892  -2.1553
 8ZT  H19  H   HCR6  0   0.301  -1.4303  -1.6277  -0.1127
 8ZT  H20  H   HNH1  0   0.427  -0.8502   1.9865   0.3214
 8ZT  H21  H   HCR5  0   0.286   2.3764  -2.0333  -0.3198
 8ZT  H22  H   HNH1  0   0.411   4.3549   2.0747   0.2945
 8ZT  H23  H   HCR6  0   0.281   9.0580   0.5341   1.9544
 8ZT  H24  H   HCR6  0   0.269  10.1313   1.7514   0.0874
 8ZT  H25  H   HCR6  0   0.260   8.7554   2.7183  -1.7149
 8ZT  H26  H   HCH3  0   0.252   5.3808   3.3968  -1.6298
 8ZT  H27  H   HCH3  0   0.256   6.6878   3.0810  -2.7618
 8ZT  H28  H   HCH3  0   0.255   5.4460   1.8634  -2.4830

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
 8ZT  CAM  OAN  single    1.409  0.020  1.409
 8ZT  CAM  CAL  single    1.519  0.020  1.519
 8ZT  OAN  CAO  single    1.409  0.020  1.409
 8ZT  CAL  NAK  single    1.449  0.020  1.449
 8ZT  CAO  CAP  single    1.516  0.020  1.516
 8ZT  NAK  CAP  single    1.457  0.020  1.457
 8ZT  NAK  CAJ  single    1.394  0.020  1.394
 8ZT  CAI  CAJ  aromatic  1.395  0.020  1.395
 8ZT  CAI  CAH  aromatic  1.395  0.020  1.395
 8ZT  CAJ  CAQ  aromatic  1.398  0.020  1.398
 8ZT  NAG  CAH  single    1.399  0.020  1.399
 8ZT  NAG  CAF  single    1.347  0.020  1.347
 8ZT  NAE  CAF  aromatic  1.303  0.020  1.303
 8ZT  NAE  CAD  aromatic  1.353  0.020  1.353
 8ZT  CAH  CAY  aromatic  1.390  0.020  1.390
 8ZT  CAF  SAZ  aromatic  1.745  0.020  1.745
 8ZT  CAD  CAC  aromatic  1.361  0.020  1.361
 8ZT  CAQ  CAR  aromatic  1.394  0.020  1.394
 8ZT  CAY  CAR  aromatic  1.401  0.020  1.401
 8ZT  CAC  SAZ  aromatic  1.740  0.020  1.740
 8ZT  CAC  CAB  single    1.466  0.020  1.466
 8ZT  CAR  NAS  single    1.394  0.020  1.394
 8ZT  CBI  CBH  single    1.499  0.020  1.499
 8ZT  NBA  CAB  single    1.358  0.020  1.358
 8ZT  NBA  CBB  single    1.408  0.020  1.408
 8ZT  CAB  OAA  double    1.219  0.020  1.219
 8ZT  NAS  CAT  single    1.449  0.020  1.449
 8ZT  NAS  CAX  single    1.457  0.020  1.457
 8ZT  CBH  CBB  aromatic  1.398  0.020  1.398
 8ZT  CBH  CBG  aromatic  1.391  0.020  1.391
 8ZT  CBB  CBC  aromatic  1.393  0.020  1.393
 8ZT  CAT  CAU  single    1.518  0.020  1.518
 8ZT  CAX  CAW  single    1.516  0.020  1.516
 8ZT  CBG  CBF  aromatic  1.386  0.020  1.386
 8ZT  CBC  CLB  single    1.728  0.020  1.728
 8ZT  CBC  CBE  aromatic  1.385  0.020  1.385
 8ZT  CAU  OAV  single    1.408  0.020  1.408
 8ZT  CAW  OAV  single    1.409  0.020  1.409
 8ZT  CBF  CBE  aromatic  1.386  0.020  1.386
 8ZT  CAL  H1   single    0.970  0.020  1.090
 8ZT  CAL  H2   single    0.970  0.020  1.090
 8ZT  CAM  H3   single    0.970  0.020  1.090
 8ZT  CAM  H4   single    0.970  0.020  1.090
 8ZT  CAO  H5   single    0.970  0.020  1.090
 8ZT  CAO  H6   single    0.970  0.020  1.090
 8ZT  CAP  H7   single    0.970  0.020  1.090
 8ZT  CAP  H8   single    0.970  0.020  1.090
 8ZT  CAI  H9   single    0.930  0.020  1.080
 8ZT  CAQ  H10  single    0.930  0.020  1.080
 8ZT  CAT  H11  single    0.970  0.020  1.090
 8ZT  CAT  H12  single    0.970  0.020  1.090
 8ZT  CAU  H13  single    0.970  0.020  1.090
 8ZT  CAU  H14  single    0.970  0.020  1.090
 8ZT  CAW  H15  single    0.970  0.020  1.090
 8ZT  CAW  H16  single    0.970  0.020  1.090
 8ZT  CAX  H17  single    0.970  0.020  1.090
 8ZT  CAX  H18  single    0.970  0.020  1.090
 8ZT  CAY  H19  single    0.930  0.020  1.080
 8ZT  NAG  H20  single    0.860  0.020  1.020
 8ZT  CAD  H21  single    0.930  0.020  1.080
 8ZT  NBA  H22  single    0.860  0.020  1.020
 8ZT  CBE  H23  single    0.930  0.020  1.080
 8ZT  CBF  H24  single    0.930  0.020  1.080
 8ZT  CBG  H25  single    0.930  0.020  1.080
 8ZT  CBI  H26  single    0.970  0.020  1.090
 8ZT  CBI  H27  single    0.970  0.020  1.090
 8ZT  CBI  H28  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
 8ZT  H2   CAL  H1   107.58  3.000
 8ZT  H2   CAL  NAK  109.88  3.000
 8ZT  H1   CAL  NAK  112.08  3.000
 8ZT  H2   CAL  CAM  107.64  3.000
 8ZT  H1   CAL  CAM  109.90  3.000
 8ZT  NAK  CAL  CAM  109.65  3.000
 8ZT  H4   CAM  H3   107.97  3.000
 8ZT  H4   CAM  OAN  107.59  3.000
 8ZT  H3   CAM  OAN  110.51  3.000
 8ZT  H4   CAM  CAL  109.64  3.000
 8ZT  H3   CAM  CAL  108.95  3.000
 8ZT  OAN  CAM  CAL  112.09  3.000
 8ZT  CAO  OAN  CAM  110.47  3.000
 8ZT  H6   CAO  H5   108.05  3.000
 8ZT  H6   CAO  CAP  109.70  3.000
 8ZT  H5   CAO  CAP  109.11  3.000
 8ZT  H6   CAO  OAN  107.59  3.000
 8ZT  H5   CAO  OAN  110.62  3.000
 8ZT  CAP  CAO  OAN  111.69  3.000
 8ZT  H8   CAP  H7   107.30  3.000
 8ZT  H8   CAP  NAK  110.72  3.000
 8ZT  H7   CAP  NAK  110.79  3.000
 8ZT  H8   CAP  CAO  109.90  3.000
 8ZT  H7   CAP  CAO  107.98  3.000
 8ZT  NAK  CAP  CAO  110.07  3.000
 8ZT  CAJ  NAK  CAP  117.83  3.000
 8ZT  CAJ  NAK  CAL  118.62  3.000
 8ZT  CAP  NAK  CAL  111.39  3.000
 8ZT  CAQ  CAJ  CAI  118.85  3.000
 8ZT  CAQ  CAJ  NAK  119.42  3.000
 8ZT  CAI  CAJ  NAK  121.67  3.000
 8ZT  H9   CAI  CAH  119.01  3.000
 8ZT  H9   CAI  CAJ  121.03  3.000
 8ZT  CAH  CAI  CAJ  119.95  3.000
 8ZT  H10  CAQ  CAR  119.37  3.000
 8ZT  H10  CAQ  CAJ  119.26  3.000
 8ZT  CAR  CAQ  CAJ  121.24  3.000
 8ZT  CAY  CAR  NAS  121.05  3.000
 8ZT  NAS  CAR  CAQ  119.26  3.000
 8ZT  CAY  CAR  CAQ  119.64  3.000
 8ZT  CAX  NAS  CAT  111.29  3.000
 8ZT  CAX  NAS  CAR  117.83  3.000
 8ZT  CAT  NAS  CAR  118.67  3.000
 8ZT  H12  CAT  H11  107.52  3.000
 8ZT  H12  CAT  CAU  107.57  3.000
 8ZT  H11  CAT  CAU  109.99  3.000
 8ZT  H12  CAT  NAS  110.09  3.000
 8ZT  H11  CAT  NAS  111.96  3.000
 8ZT  CAU  CAT  NAS  109.60  3.000
 8ZT  H14  CAU  H13  108.03  3.000
 8ZT  H14  CAU  OAV  110.44  3.000
 8ZT  H13  CAU  OAV  107.61  3.000
 8ZT  H14  CAU  CAT  108.85  3.000
 8ZT  H13  CAU  CAT  109.64  3.000
 8ZT  OAV  CAU  CAT  112.17  3.000
 8ZT  CAW  OAV  CAU  110.56  3.000
 8ZT  H16  CAW  H15  107.96  3.000
 8ZT  H16  CAW  CAX  109.27  3.000
 8ZT  H15  CAW  CAX  109.73  3.000
 8ZT  H16  CAW  OAV  110.57  3.000
 8ZT  H15  CAW  OAV  107.53  3.000
 8ZT  CAX  CAW  OAV  111.69  3.000
 8ZT  H18  CAX  H17  107.21  3.000
 8ZT  H18  CAX  CAW  109.72  3.000
 8ZT  H17  CAX  CAW  108.24  3.000
 8ZT  H18  CAX  NAS  110.65  3.000
 8ZT  H17  CAX  NAS  110.81  3.000
 8ZT  CAW  CAX  NAS  110.13  3.000
 8ZT  H19  CAY  CAH  119.58  3.000
 8ZT  H19  CAY  CAR  121.33  3.000
 8ZT  CAH  CAY  CAR  119.09  3.000
 8ZT  NAG  CAH  CAY  123.31  3.000
 8ZT  CAY  CAH  CAI  121.21  3.000
 8ZT  NAG  CAH  CAI  115.46  3.000
 8ZT  H20  NAG  CAF  115.90  3.000
 8ZT  H20  NAG  CAH  114.32  3.000
 8ZT  CAF  NAG  CAH  129.78  3.000
 8ZT  NAE  CAF  SAZ  114.42  3.000
 8ZT  SAZ  CAF  NAG  118.73  3.000
 8ZT  NAE  CAF  NAG  126.85  3.000
 8ZT  CAC  SAZ  CAF   88.84  3.000
 8ZT  CAD  NAE  CAF  110.95  3.000
 8ZT  H21  CAD  CAC  123.68  3.000
 8ZT  H21  CAD  NAE  119.23  3.000
 8ZT  CAC  CAD  NAE  117.09  3.000
 8ZT  CAB  CAC  CAD  125.15  3.000
 8ZT  CAB  CAC  SAZ  126.15  3.000
 8ZT  CAD  CAC  SAZ  108.70  3.000
 8ZT  NBA  CAB  OAA  122.41  3.000
 8ZT  OAA  CAB  CAC  121.11  3.000
 8ZT  NBA  CAB  CAC  116.49  3.000
 8ZT  H22  NBA  CBB  116.96  3.000
 8ZT  H22  NBA  CAB  120.48  3.000
 8ZT  CBB  NBA  CAB  122.28  3.000
 8ZT  CBH  CBB  CBC  119.70  3.000
 8ZT  CBC  CBB  NBA  120.77  3.000
 8ZT  CBH  CBB  NBA  119.52  3.000
 8ZT  CBE  CBC  CLB  119.05  3.000
 8ZT  CBE  CBC  CBB  121.28  3.000
 8ZT  CLB  CBC  CBB  119.66  3.000
 8ZT  H23  CBE  CBF  120.87  3.000
 8ZT  H23  CBE  CBC  120.26  3.000
 8ZT  CBF  CBE  CBC  118.87  3.000
 8ZT  H24  CBF  CBG  120.08  3.000
 8ZT  H24  CBF  CBE  119.54  3.000
 8ZT  CBG  CBF  CBE  120.38  3.000
 8ZT  H25  CBG  CBH  119.25  3.000
 8ZT  H25  CBG  CBF  119.70  3.000
 8ZT  CBH  CBG  CBF  121.05  3.000
 8ZT  CBI  CBH  CBG  120.98  3.000
 8ZT  CBG  CBH  CBB  118.70  3.000
 8ZT  CBI  CBH  CBB  120.32  3.000
 8ZT  H28  CBI  H27  107.86  3.000
 8ZT  H28  CBI  H26  107.15  3.000
 8ZT  H27  CBI  H26  107.46  3.000
 8ZT  H28  CBI  CBH  111.68  3.000
 8ZT  H27  CBI  CBH  110.72  3.000
 8ZT  H26  CBI  CBH  111.76  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
 8ZT  CONST_01  CAY  CAH  CAI  CAJ     0.00   0.0  0
 8ZT  CONST_02  CAY  CAR  CAQ  CAJ     0.00   0.0  0
 8ZT  CONST_03  CAR  CAQ  CAJ  CAI     0.00   0.0  0
 8ZT  CONST_04  CAR  CAY  CAH  CAI     0.00   0.0  0
 8ZT  CONST_05  CAH  CAI  CAJ  CAQ     0.00   0.0  0
 8ZT  CONST_06  CAH  CAY  CAR  CAQ     0.00   0.0  0
 8ZT  CONST_07  CAC  CAD  NAE  CAF     0.00   0.0  0
 8ZT  CONST_08  CAD  CAC  SAZ  CAF     0.00   0.0  0
 8ZT  CONST_09  CAD  NAE  CAF  SAZ     0.00   0.0  0
 8ZT  CONST_10  NAE  CAD  CAC  SAZ     0.00   0.0  0
 8ZT  CONST_11  CAC  SAZ  CAF  NAE     0.00   0.0  0
 8ZT  CONST_12  CBF  CBG  CBH  CBB     0.00   0.0  0
 8ZT  CONST_13  CBF  CBE  CBC  CBB     0.00   0.0  0
 8ZT  CONST_14  CBG  CBH  CBB  CBC     0.00   0.0  0
 8ZT  CONST_15  CBG  CBF  CBE  CBC     0.00   0.0  0
 8ZT  CONST_16  CBH  CBB  CBC  CBE     0.00   0.0  0
 8ZT  CONST_17  CBH  CBG  CBF  CBE     0.00   0.0  0
 8ZT  CONST_18  CAH  CAI  CAJ  NAK   180.00   0.0  0
 8ZT  CONST_19  CAR  CAQ  CAJ  NAK   180.00   0.0  0
 8ZT  CONST_20  NAS  CAR  CAQ  CAJ   180.00   0.0  0
 8ZT  CONST_21  CAH  CAY  CAR  NAS   180.00   0.0  0
 8ZT  CONST_22  NAG  CAH  CAI  CAJ   180.00   0.0  0
 8ZT  CONST_23  NAG  CAH  CAY  CAR   180.00   0.0  0
 8ZT  CONST_24  CAD  NAE  CAF  NAG   180.00   0.0  0
 8ZT  CONST_25  CAC  SAZ  CAF  NAG   180.00   0.0  0
 8ZT  CONST_26  CAB  CAC  SAZ  CAF   180.00   0.0  0
 8ZT  CONST_27  CAB  CAC  CAD  NAE   180.00   0.0  0
 8ZT  CONST_28  CBG  CBH  CBB  NBA   180.00   0.0  0
 8ZT  CONST_29  CBE  CBC  CBB  NBA   180.00   0.0  0
 8ZT  CONST_30  CBI  CBH  CBB  CBC   180.00   0.0  0
 8ZT  CONST_31  CBH  CBB  CBC  CLB   180.00   0.0  0
 8ZT  CONST_32  CBF  CBE  CBC  CLB   180.00   0.0  0
 8ZT  CONST_33  CBI  CBH  CBG  CBF   180.00   0.0  0
 8ZT  CONST_34  H9   CAI  CAJ  NAK     0.00   0.0  0
 8ZT  CONST_35  H10  CAQ  CAJ  NAK     0.00   0.0  0
 8ZT  CONST_36  H19  CAY  CAH  CAI   180.00   0.0  0
 8ZT  CONST_37  H21  CAD  NAE  CAF   180.00   0.0  0
 8ZT  CONST_38  H25  CBG  CBH  CBB   180.00   0.0  0
 8ZT  CONST_39  H23  CBE  CBC  CBB   180.00   0.0  0
 8ZT  CONST_40  H24  CBF  CBE  CBC   180.00   0.0  0
 8ZT  CONST_41  CBB  NBA  CAB  CAC   180.00   0.0  0
 8ZT  CONST_45  CBB  NBA  CAB  OAA     0.00   0.0  0
 8ZT  Var_01    CAO  CAP  NAK  CAL   -54.45  30.0  1
 8ZT  Var_02    CAI  CAJ  NAK  CAL    -5.58  30.0  2
 8ZT  Var_03    CAP  CAO  OAN  CAM   -58.15  30.0  1
 8ZT  Var_04    CAP  NAK  CAL  CAM    54.27  30.0  1
 8ZT  Var_05    NAK  CAL  CAM  OAN   -56.46  30.0  1
 8ZT  Var_06    NAK  CAP  CAO  OAN    56.16  30.0  1
 8ZT  Var_07    CAT  NAS  CAR  CAQ  -171.50  30.0  2
 8ZT  Var_08    CAU  CAT  NAS  CAR   163.91  30.0  1
 8ZT  Var_09    CAW  CAX  NAS  CAR  -163.35  30.0  1
 8ZT  Var_10    OAV  CAU  CAT  NAS    56.47  30.0  1
 8ZT  Var_11    OAV  CAW  CAX  NAS   -56.10  30.0  1
 8ZT  Var_12    CAX  CAW  OAV  CAU    57.85  30.0  1
 8ZT  Var_13    CAF  NAG  CAH  CAI  -176.40  30.0  3
 8ZT  Var_14    NAE  CAF  NAG  CAH     0.46  30.0  2
 8ZT  Var_15    H3   CAM  OAN  CAO   -63.28  30.0  1
 8ZT  Var_16    NBA  CAB  CAC  SAZ     2.47  30.0  2
 8ZT  Var_17    H26  CBI  CBH  CBB    63.22  30.0  2

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
 8ZT  plan-1  NAG  0.020
 8ZT  plan-1  CAF  0.020
 8ZT  plan-1  SAZ  0.020
 8ZT  plan-1  NAE  0.020
 8ZT  plan-1  CAD  0.020
 8ZT  plan-1  CAC  0.020
 8ZT  plan-1  CAB  0.020
 8ZT  plan-1  H21  0.020
 8ZT  plan-2  NAK  0.020
 8ZT  plan-2  CAJ  0.020
 8ZT  plan-2  CAI  0.020
 8ZT  plan-2  CAQ  0.020
 8ZT  plan-2  CAR  0.020
 8ZT  plan-2  NAS  0.020
 8ZT  plan-2  CAY  0.020
 8ZT  plan-2  CAH  0.020
 8ZT  plan-2  NAG  0.020
 8ZT  plan-2  H9   0.020
 8ZT  plan-2  H10  0.020
 8ZT  plan-2  H19  0.020
 8ZT  plan-3  CAC  0.020
 8ZT  plan-3  CAB  0.020
 8ZT  plan-3  OAA  0.020
 8ZT  plan-3  NBA  0.020
 8ZT  plan-3  CBB  0.020
 8ZT  plan-3  H22  0.020
 8ZT  plan-4  NBA  0.020
 8ZT  plan-4  CBB  0.020
 8ZT  plan-4  CBC  0.020
 8ZT  plan-4  CLB  0.020
 8ZT  plan-4  CBE  0.020
 8ZT  plan-4  CBF  0.020
 8ZT  plan-4  CBG  0.020
 8ZT  plan-4  CBH  0.020
 8ZT  plan-4  CBI  0.020
 8ZT  plan-4  H23  0.020
 8ZT  plan-4  H24  0.020
 8ZT  plan-4  H25  0.020

