# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 15:58:16 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C
#
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
 Z84  Z84  1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea  ligand  65  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z84
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
 Z84  CAA   C  CH3   0  -0.723  -4.1055   5.9400   0.0448
 Z84  CAB   C  CH3   0  -0.632  -6.9061  -3.4524   0.7133
 Z84  CAC   C  CH3   0  -0.635  -6.5972  -3.4258  -1.7653
 Z84  CAD   C  CH3   0  -0.638  -8.1790  -1.8225  -0.6928
 Z84  OAE   O  O     0  -0.479  -1.6003  -2.2870   0.8219
 Z84  CAF   C  CR16  0  -0.062  10.3076   1.8807  -1.5984
 Z84  CAG   C  CR16  0  -0.059   9.9439   1.9091   0.6375
 Z84  CAH   C  CR16  0  -0.358   9.0822   1.2851  -1.8421
 Z84  CAI   C  CR16  0  -0.374   8.6975   1.3130   0.5022
 Z84  CAJ   C  CR16  0  -0.294  -4.9920   3.8378  -1.0174
 Z84  CAK   C  CR16  0  -0.297  -3.6913   3.6351   0.9764
 Z84  CAL   C  CR16  0  -0.255  -5.1227   2.4616  -1.0836
 Z84  CAM   C  CR16  0  -0.282  -3.8268   2.2542   0.9336
 Z84  CAN   C  CR15  0  -0.576   2.6833  -2.7328   1.6513
 Z84  CAO   C  CR15  0  -0.540  -4.3386  -1.9013  -0.2471
 Z84  CAP   C  CH2   0  -0.122   5.0372  -0.5878   0.0142
 Z84  CAR   C  CH2   0  -0.148   6.9022   0.3709  -1.0262
 Z84  NAS   N  N     0  -0.411  10.7445   2.1927  -0.3819
 Z84  NAT   N  N     0  -0.443   2.1241  -0.6535   0.8504
 Z84  NAU   N  N     0  -0.313  -5.8978  -0.2805  -0.3425
 Z84  NAW   N  NH1   0  -0.743  -0.1562  -0.5938   0.4210
 Z84  OAX   O  O2    0  -0.488   6.3494  -0.1011   0.1669
 Z84  SAY   S  S2    0   0.224   0.9810  -2.8806   1.4098
 Z84  CAZ   C  C     0   0.768  -1.4059  -1.1517   0.4331
 Z84  CBA   C  CR6   0   0.100  -4.2687   4.4495   0.0072
 Z84  CBB   C  CR6   0   0.119   8.2454   0.9885  -0.7704
 Z84  CBC   C  CR5   0   0.346   3.1085  -1.4934   1.3077
 Z84  CBD   C  CR6   0   0.274  -4.5355   1.6666  -0.1059
 Z84  CBE   C  CR5   0   0.647  -3.7122  -0.6850  -0.1258
 Z84  CBF   C  CR5   0   0.352  -5.7087  -1.5810  -0.3764
 Z84  CBG   C  CR5   0   0.291   0.9739  -1.2439   0.8484
 Z84  NBH   N  NR5   0  -0.452  -4.6806   0.2639  -0.1718
 Z84  HAA   H  HCH3  0   0.247  -3.7818   6.2837   1.0260
 Z84  HAAA  H  HCH3  0   0.252  -3.3568   6.2662  -0.6799
 Z84  HAAB  H  HCH3  0   0.248  -5.0357   6.4502  -0.2052
 Z84  HAB   H  HCH3  0   0.228  -5.9847  -4.0245   0.8370
 Z84  HABA  H  HCH3  0   0.229  -7.0617  -2.8677   1.6214
 Z84  HABB  H  HCH3  0   0.228  -7.7288  -4.1641   0.6237
 Z84  HAC   H  HCH3  0   0.229  -7.3966  -4.1610  -1.8799
 Z84  HACA  H  HCH3  0   0.229  -6.5619  -2.8233  -2.6747
 Z84  HACB  H  HCH3  0   0.228  -5.6562  -3.9737  -1.6904
 Z84  HAD   H  HCH3  0   0.226  -8.4115  -1.2019   0.1732
 Z84  HADA  H  HCH3  0   0.226  -8.1794  -1.1802  -1.5743
 Z84  HADB  H  HCH3  0   0.226  -8.9852  -2.5491  -0.8098
 Z84  HAG   H  HCR6  0   0.262  10.3090   2.1677   1.6255
 Z84  HAH   H  HCR6  0   0.268   8.7895   1.0525  -2.8584
 Z84  HAI   H  HCR6  0   0.265   8.1031   1.1165   1.3830
 Z84  HAJ   H  HCR6  0   0.257  -5.4543   4.4471  -1.7846
 Z84  HAK   H  HCR6  0   0.258  -3.1393   4.0829   1.7935
 Z84  HAL   H  HCR6  0   0.270  -5.6775   2.0028  -1.8912
 Z84  HAM   H  HCR6  0   0.282  -3.3954   1.6482   1.7203
 Z84  HAN   H  HCR5  0   0.297   3.2650  -3.5571   2.0326
 Z84  HAO   H  HCR5  0   0.271  -3.8860  -2.8766  -0.2563
 Z84  HAP   H  HCH2  0   0.208   5.0174  -1.4484  -0.6684
 Z84  HAPA  H  HCH2  0   0.210   4.3864   0.1828  -0.4192
 Z84  HAR   H  HCH2  0   0.229   7.0110  -0.4351  -1.7659
 Z84  HARA  H  HCH2  0   0.233   6.2511   1.1267  -1.4902
 Z84  HNAW  H  HNH1  0   0.429  -0.0071   0.3515   0.0961
 Z84  CBI   C  CT    0  -0.191  -6.8477  -2.5541  -0.5291
 Z84  NAV   N  NH1   0  -0.793  -2.3815  -0.3217  -0.0317
 Z84  CAQ   C  CH2   0  -0.544   4.5152  -0.9974   1.3825
 Z84  HAF   H  HCR6  0   0.263  10.9689   2.1125  -2.4261
 Z84  HAQ   H  HCH2  0   0.255   5.1517  -1.7765   1.8055
 Z84  HAQA  H  HCH2  0   0.253   4.5635  -0.1352   2.0542
 Z84  HNAV  H  HNH1  0   0.427  -2.1307   0.6034  -0.3518

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
 Z84  CBA  CAA   single    1.500  0.020  1.500
 Z84  CAA  HAA   single    0.970  0.020  1.090
 Z84  CAA  HAAA  single    0.970  0.020  1.090
 Z84  CAA  HAAB  single    0.970  0.020  1.090
 Z84  CAB  CBI   single    1.534  0.020  1.534
 Z84  CAB  HAB   single    0.970  0.020  1.090
 Z84  CAB  HABA  single    0.970  0.020  1.090
 Z84  CAB  HABB  single    0.970  0.020  1.090
 Z84  CAC  CBI   single    1.533  0.020  1.533
 Z84  CAC  HAC   single    0.970  0.020  1.090
 Z84  CAC  HACA  single    0.970  0.020  1.090
 Z84  CAC  HACB  single    0.970  0.020  1.090
 Z84  CBI  CAD   single    1.528  0.020  1.528
 Z84  CAD  HAD   single    0.970  0.020  1.090
 Z84  CAD  HADA  single    0.970  0.020  1.090
 Z84  CAD  HADB  single    0.970  0.020  1.090
 Z84  OAE  CAZ   double    1.216  0.020  1.216
 Z84  NAS  CAF   aromatic  1.330  0.020  1.330
 Z84  CAF  CAH   aromatic  1.384  0.020  1.384
 Z84  CAF  HAF   single    0.930  0.020  1.080
 Z84  NAS  CAG   aromatic  1.327  0.020  1.327
 Z84  CAG  CAI   aromatic  1.388  0.020  1.388
 Z84  CAG  HAG   single    0.930  0.020  1.080
 Z84  CAH  CBB   aromatic  1.392  0.020  1.392
 Z84  CAH  HAH   single    0.930  0.020  1.080
 Z84  CAI  CBB   aromatic  1.389  0.020  1.389
 Z84  CAI  HAI   single    0.930  0.020  1.080
 Z84  CAL  CAJ   aromatic  1.384  0.020  1.384
 Z84  CAJ  CBA   aromatic  1.395  0.020  1.395
 Z84  CAJ  HAJ   single    0.930  0.020  1.080
 Z84  CAM  CAK   aromatic  1.388  0.020  1.388
 Z84  CAK  CBA   aromatic  1.391  0.020  1.391
 Z84  CAK  HAK   single    0.930  0.020  1.080
 Z84  CBD  CAL   aromatic  1.390  0.020  1.390
 Z84  CAL  HAL   single    0.930  0.020  1.080
 Z84  CBD  CAM   aromatic  1.389  0.020  1.389
 Z84  CAM  HAM   single    0.930  0.020  1.080
 Z84  CAN  CBC   aromatic  1.355  0.020  1.355
 Z84  CAN  SAY   aromatic  1.726  0.020  1.726
 Z84  CAN  HAN   single    0.930  0.020  1.080
 Z84  CAO  CBF   aromatic  1.413  0.020  1.413
 Z84  CAO  CBE   aromatic  1.373  0.020  1.373
 Z84  CAO  HAO   single    0.930  0.020  1.080
 Z84  CAP  OAX   single    1.408  0.020  1.408
 Z84  CAP  CAQ   single    1.521  0.020  1.521
 Z84  CAP  HAP   single    0.970  0.020  1.090
 Z84  CAP  HAPA  single    0.970  0.020  1.090
 Z84  CAQ  CBC   single    1.494  0.020  1.494
 Z84  CAQ  HAQ   single    0.970  0.020  1.090
 Z84  CAQ  HAQA  single    0.970  0.020  1.090
 Z84  CBB  CAR   single    1.500  0.020  1.500
 Z84  CAR  OAX   single    1.397  0.020  1.397
 Z84  CAR  HAR   single    0.970  0.020  1.090
 Z84  CAR  HARA  single    0.970  0.020  1.090
 Z84  CBC  NAT   aromatic  1.372  0.020  1.372
 Z84  NAT  CBG   aromatic  1.293  0.020  1.293
 Z84  CBF  NAU   aromatic  1.315  0.020  1.315
 Z84  NAU  NBH   aromatic  1.344  0.020  1.344
 Z84  CAZ  NAV   single    1.363  0.020  1.363
 Z84  NAV  CBE   single    1.383  0.020  1.383
 Z84  NAV  HNAV  single    0.860  0.020  1.020
 Z84  CBG  NAW   single    1.372  0.020  1.372
 Z84  CAZ  NAW   single    1.369  0.020  1.369
 Z84  NAW  HNAW  single    0.860  0.020  1.020
 Z84  SAY  CBG   aromatic  1.730  0.020  1.730
 Z84  NBH  CBD   single    1.412  0.020  1.412
 Z84  CBE  NBH   aromatic  1.357  0.020  1.357
 Z84  CBI  CBF   single    1.506  0.020  1.506

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
 Z84  HAAB  CAA  HAAA  107.05  3.000
 Z84  HAAB  CAA  HAA   108.22  3.000
 Z84  HAAA  CAA  HAA   107.45  3.000
 Z84  HAAB  CAA  CBA   111.50  3.000
 Z84  HAAA  CAA  CBA   110.78  3.000
 Z84  HAA   CAA  CBA   111.63  3.000
 Z84  HABB  CAB  HABA  108.07  3.000
 Z84  HABB  CAB  HAB   107.68  3.000
 Z84  HABA  CAB  HAB   107.87  3.000
 Z84  HABB  CAB  CBI   110.12  3.000
 Z84  HABA  CAB  CBI   111.45  3.000
 Z84  HAB   CAB  CBI   111.50  3.000
 Z84  HACB  CAC  HACA  107.85  3.000
 Z84  HACB  CAC  HAC   107.48  3.000
 Z84  HACA  CAC  HAC   107.93  3.000
 Z84  HACB  CAC  CBI   111.77  3.000
 Z84  HACA  CAC  CBI   111.30  3.000
 Z84  HAC   CAC  CBI   110.35  3.000
 Z84  HADB  CAD  HADA  107.76  3.000
 Z84  HADB  CAD  HAD   107.85  3.000
 Z84  HADA  CAD  HAD   107.85  3.000
 Z84  HADB  CAD  CBI   109.65  3.000
 Z84  HADA  CAD  CBI   111.65  3.000
 Z84  HAD   CAD  CBI   111.91  3.000
 Z84  HAF   CAF  NAS   116.60  3.000
 Z84  HAF   CAF  CAH   119.83  3.000
 Z84  NAS   CAF  CAH   123.57  3.000
 Z84  HAG   CAG  NAS   116.47  3.000
 Z84  HAG   CAG  CAI   119.56  3.000
 Z84  NAS   CAG  CAI   123.96  3.000
 Z84  HAH   CAH  CBB   120.96  3.000
 Z84  HAH   CAH  CAF   119.80  3.000
 Z84  CBB   CAH  CAF   119.24  3.000
 Z84  HAI   CAI  CBB   121.69  3.000
 Z84  HAI   CAI  CAG   119.50  3.000
 Z84  CBB   CAI  CAG   118.81  3.000
 Z84  HAJ   CAJ  CBA   119.65  3.000
 Z84  HAJ   CAJ  CAL   119.02  3.000
 Z84  CBA   CAJ  CAL   121.33  3.000
 Z84  HAK   CAK  CBA   119.68  3.000
 Z84  HAK   CAK  CAM   118.96  3.000
 Z84  CBA   CAK  CAM   121.35  3.000
 Z84  HAL   CAL  CBD   119.93  3.000
 Z84  HAL   CAL  CAJ   120.39  3.000
 Z84  CBD   CAL  CAJ   119.68  3.000
 Z84  HAM   CAM  CBD   120.69  3.000
 Z84  HAM   CAM  CAK   119.71  3.000
 Z84  CBD   CAM  CAK   119.59  3.000
 Z84  HAN   CAN  CBC   128.29  3.000
 Z84  HAN   CAN  SAY   121.07  3.000
 Z84  CBC   CAN  SAY   110.64  3.000
 Z84  HAO   CAO  CBF   127.80  3.000
 Z84  HAO   CAO  CBE   127.74  3.000
 Z84  CBF   CAO  CBE   104.45  3.000
 Z84  HAPA  CAP  HAP   107.10  3.000
 Z84  HAPA  CAP  OAX   110.65  3.000
 Z84  HAP   CAP  OAX   110.80  3.000
 Z84  HAPA  CAP  CAQ   109.93  3.000
 Z84  HAP   CAP  CAQ   109.99  3.000
 Z84  OAX   CAP  CAQ   108.38  3.000
 Z84  HARA  CAR  HAR   106.17  3.000
 Z84  HARA  CAR  CBB   108.60  3.000
 Z84  HAR   CAR  CBB   109.15  3.000
 Z84  HARA  CAR  OAX   110.98  3.000
 Z84  HAR   CAR  OAX   111.47  3.000
 Z84  CBB   CAR  OAX   110.35  3.000
 Z84  CAG   NAS  CAF   117.03  3.000
 Z84  CBG   NAT  CBC   111.05  3.000
 Z84  NBH   NAU  CBF   105.88  3.000
 Z84  HNAW  NAW  CBG   114.95  3.000
 Z84  HNAW  NAW  CAZ   121.26  3.000
 Z84  CBG   NAW  CAZ   123.79  3.000
 Z84  CAR   OAX  CAP   113.14  3.000
 Z84  CBG   SAY  CAN    88.19  3.000
 Z84  NAW   CAZ  NAV   113.73  3.000
 Z84  NAW   CAZ  OAE   121.97  3.000
 Z84  NAV   CAZ  OAE   124.30  3.000
 Z84  CAK   CBA  CAJ   118.03  3.000
 Z84  CAK   CBA  CAA   121.26  3.000
 Z84  CAJ   CBA  CAA   120.69  3.000
 Z84  CAR   CBB  CAI   122.94  3.000
 Z84  CAR   CBB  CAH   119.65  3.000
 Z84  CAI   CBB  CAH   117.39  3.000
 Z84  NAT   CBC  CAQ   119.28  3.000
 Z84  NAT   CBC  CAN   114.79  3.000
 Z84  CAQ   CBC  CAN   125.93  3.000
 Z84  NBH   CBD  CAM   120.52  3.000
 Z84  NBH   CBD  CAL   119.47  3.000
 Z84  CAM   CBD  CAL   120.01  3.000
 Z84  NBH   CBE  NAV   120.37  3.000
 Z84  NBH   CBE  CAO   106.91  3.000
 Z84  NAV   CBE  CAO   132.66  3.000
 Z84  CBI   CBF  NAU   122.22  3.000
 Z84  CBI   CBF  CAO   126.60  3.000
 Z84  NAU   CBF  CAO   111.18  3.000
 Z84  SAY   CBG  NAW   123.55  3.000
 Z84  SAY   CBG  NAT   115.33  3.000
 Z84  NAW   CBG  NAT   121.12  3.000
 Z84  CBE   NBH  CBD   128.32  3.000
 Z84  CBE   NBH  NAU   111.56  3.000
 Z84  CBD   NBH  NAU   120.09  3.000
 Z84  CBF   CBI  CAD   111.13  3.000
 Z84  CBF   CBI  CAC   109.00  3.000
 Z84  CAD   CBI  CAC   109.16  3.000
 Z84  CBF   CBI  CAB   108.97  3.000
 Z84  CAD   CBI  CAB   109.51  3.000
 Z84  CAC   CBI  CAB   109.05  3.000
 Z84  HNAV  NAV  CBE   117.25  3.000
 Z84  HNAV  NAV  CAZ   119.21  3.000
 Z84  CBE   NAV  CAZ   123.52  3.000
 Z84  HAQA  CAQ  HAQ   107.39  3.000
 Z84  HAQA  CAQ  CBC   109.51  3.000
 Z84  HAQ   CAQ  CBC   109.37  3.000
 Z84  HAQA  CAQ  CAP   108.97  3.000
 Z84  HAQ   CAQ  CAP   109.93  3.000
 Z84  CBC   CAQ  CAP   111.57  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
 Z84  CONST_01  CAI   CAG  NAS  CAF    0.00   0.0  0
 Z84  CONST_02  CAI   CBB  CAH  CAF    0.00   0.0  0
 Z84  CONST_03  CAH   CAF  NAS  CAG    0.00   0.0  0
 Z84  CONST_04  CAH   CBB  CAI  CAG    0.00   0.0  0
 Z84  CONST_05  CAM   CBD  CAL  CAJ    0.00   0.0  0
 Z84  CONST_06  NBH   CBD  CAL  CAJ  180.00   0.0  0
 Z84  CONST_07  CAM   CAK  CBA  CAJ    0.00   0.0  0
 Z84  CONST_08  CAL   CBD  CAM  CAK    0.00   0.0  0
 Z84  CONST_09  NBH   CBD  CAM  CAK  180.00   0.0  0
 Z84  CONST_10  CAL   CAJ  CBA  CAK    0.00   0.0  0
 Z84  CONST_15  CBG   NAT  CBC  CAN    0.00   0.0  0
 Z84  CONST_16  NAT   CBG  SAY  CAN    0.00   0.0  0
 Z84  CONST_17  NBH   NAU  CBF  CAO    0.00   0.0  0
 Z84  CONST_18  NAU   NBH  CBE  CAO    0.00   0.0  0
 Z84  CONST_19  CBD   NBH  CBE  CAO  180.00   0.0  0
 Z84  CONST_20  CBB   CAH  CAF  NAS    0.00   0.0  0
 Z84  CONST_21  CBB   CAI  CAG  NAS    0.00   0.0  0
 Z84  CONST_22  SAY   CAN  CBC  NAT    0.00   0.0  0
 Z84  CONST_23  CBE   CAO  CBF  NAU    0.00   0.0  0
 Z84  CONST_24  CBC   NAT  CBG  SAY    0.00   0.0  0
 Z84  CONST_25  CBD   CAL  CAJ  CBA    0.00   0.0  0
 Z84  CONST_26  CBD   CAM  CAK  CBA    0.00   0.0  0
 Z84  CONST_27  CBG   SAY  CAN  CBC    0.00   0.0  0
 Z84  CONST_28  CBF   NAU  NBH  CBD  180.00   0.0  0
 Z84  CONST_29  CBF   NAU  NBH  CBE    0.00   0.0  0
 Z84  CONST_30  NBH   CBE  CAO  CBF    0.00   0.0  0
 Z84  CONST_31  CAL   CAJ  CBA  CAA  180.00   0.0  0
 Z84  CONST_32  CAM   CAK  CBA  CAA  180.00   0.0  0
 Z84  CONST_33  CAR   CBB  CAH  CAF  180.00   0.0  0
 Z84  CONST_34  CAR   CBB  CAI  CAG  180.00   0.0  0
 Z84  CONST_35  NAW   CBG  SAY  CAN  180.00   0.0  0
 Z84  CONST_36  SAY   CAN  CBC  CAQ  180.00   0.0  0
 Z84  CONST_37  CBG   NAT  CBC  CAQ  180.00   0.0  0
 Z84  CONST_38  NAV   CBE  NBH  NAU  180.00   0.0  0
 Z84  CONST_39  CBF   CAO  CBE  NAV  180.00   0.0  0
 Z84  CONST_40  CBD   NBH  CBE  NAV    0.00   0.0  0
 Z84  CONST_41  CBC   NAT  CBG  NAW  180.00   0.0  0
 Z84  CONST_42  CBI   CBF  CAO  CBE  180.00   0.0  0
 Z84  CONST_43  CBI   CBF  NAU  NBH  180.00   0.0  0
 Z84  CONST_44  HAG   CAG  NAS  CAF  180.00   0.0  0
 Z84  CONST_45  HAF   CAF  NAS  CAG  180.00   0.0  0
 Z84  CONST_46  HAI   CAI  CBB  CAH  180.00   0.0  0
 Z84  CONST_47  HAH   CAH  CBB  CAI  180.00   0.0  0
 Z84  CONST_48  HAK   CAK  CBA  CAJ  180.00   0.0  0
 Z84  CONST_49  HAJ   CAJ  CBA  CAK  180.00   0.0  0
 Z84  CONST_50  HAM   CAM  CBD  CAL  180.00   0.0  0
 Z84  CONST_51  HAL   CAL  CBD  CAM  180.00   0.0  0
 Z84  CONST_52  HAN   CAN  CBC  NAT  180.00   0.0  0
 Z84  CONST_53  HAO   CAO  CBF  NAU  180.00   0.0  0
 Z84  CONST_55  CAZ   NAW  CBG  NAT  180.00   0.0  0
 Z84  CONST_56  CAZ   NAW  CBG  SAY    0.00   0.0  0
 Z84  CONST_59  HNAW  NAW  CBG  NAT    0.00   0.0  0
 Z84  CONST_60  CBE   NAV  CAZ  OAE    0.00   0.0  0
 Z84  CONST_61  CBG   NAW  CAZ  OAE    0.00   0.0  0
 Z84  CONST_62  CBG   NAW  CAZ  NAV  180.00   0.0  0
 Z84  CONST_63  CBE   NAV  CAZ  NAW  180.00   0.0  0
 Z84  Var_01    CAO   CBF  CBI  CAB   61.38  30.0  2
 Z84  Var_02    OAX   CAR  CBB  CAH  167.52  30.0  2
 Z84  Var_03    CAP   CAQ  CBC  CAN  119.13  30.0  2
 Z84  Var_04    HAA   CAA  CBA  CAJ  163.38  30.0  2
 Z84  Var_05    CBB   CAR  OAX  CAP  174.77  30.0  1
 Z84  Var_06    CBC   CAQ  CAP  OAX  178.50  30.0  3
 Z84  Var_07    HAB   CAB  CBI  CBF  -60.72  30.0  3
 Z84  Var_08    HAC   CAC  CBI  CBF  178.30  30.0  3
 Z84  Var_09    HAD   CAD  CBI  CBF  -60.84  30.0  3

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
 Z84  plan-1  CAN   0.020
 Z84  plan-1  NAT   0.020
 Z84  plan-1  NAW   0.020
 Z84  plan-1  SAY   0.020
 Z84  plan-1  CBC   0.020
 Z84  plan-1  CBG   0.020
 Z84  plan-1  HAN   0.020
 Z84  plan-1  CAQ   0.020
 Z84  plan-2  CAO   0.020
 Z84  plan-2  NAU   0.020
 Z84  plan-2  CBD   0.020
 Z84  plan-2  CBE   0.020
 Z84  plan-2  CBF   0.020
 Z84  plan-2  NBH   0.020
 Z84  plan-2  HAO   0.020
 Z84  plan-2  CBI   0.020
 Z84  plan-2  NAV   0.020
 Z84  plan-3  CAA   0.020
 Z84  plan-3  CAJ   0.020
 Z84  plan-3  CAK   0.020
 Z84  plan-3  CAL   0.020
 Z84  plan-3  CAM   0.020
 Z84  plan-3  CBA   0.020
 Z84  plan-3  CBD   0.020
 Z84  plan-3  NBH   0.020
 Z84  plan-3  HAJ   0.020
 Z84  plan-3  HAK   0.020
 Z84  plan-3  HAL   0.020
 Z84  plan-3  HAM   0.020
 Z84  plan-4  CAF   0.020
 Z84  plan-4  CAG   0.020
 Z84  plan-4  CAH   0.020
 Z84  plan-4  CAI   0.020
 Z84  plan-4  CAR   0.020
 Z84  plan-4  NAS   0.020
 Z84  plan-4  CBB   0.020
 Z84  plan-4  HAG   0.020
 Z84  plan-4  HAH   0.020
 Z84  plan-4  HAI   0.020
 Z84  plan-4  HAF   0.020
 Z84  plan-5  OAE   0.020
 Z84  plan-5  NAW   0.020
 Z84  plan-5  CAZ   0.020
 Z84  plan-5  CBE   0.020
 Z84  plan-5  CBG   0.020
 Z84  plan-5  HNAW  0.020
 Z84  plan-5  NAV   0.020
 Z84  plan-5  HNAV  0.020

