# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 15:58:23 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)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
 Z85  Z85  1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea  ligand  66  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_Z85
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
 Z85  CAA   C  CH3   0  -0.722  -4.1821   5.9478   0.3125
 Z85  CAB   C  CH3   0  -0.638  -8.1722  -1.8230  -0.6543
 Z85  CAC   C  CH3   0  -0.632  -6.8512  -3.5031   0.6416
 Z85  CAD   C  CH3   0  -0.634  -6.5940  -3.3534  -1.8379
 Z85  OAE   O  O     0  -0.479  -1.5632  -2.2965   0.6998
 Z85  CAF   C  CR16  0  -0.265  10.8482   1.9524  -0.2269
 Z85  CAG   C  CR16  0  -0.243   9.7083   2.6333   0.1858
 Z85  CAH   C  CR16  0  -0.241  10.7226   0.7718  -0.9451
 Z85  CAI   C  CR16  0  -0.286   8.4516   2.1336  -0.1208
 Z85  CAJ   C  CR16  0  -0.306   9.4608   0.2738  -1.2491
 Z85  CAK   C  CR16  0  -0.293  -5.0317   3.8756  -0.8359
 Z85  CAL   C  CR16  0  -0.298  -3.7006   3.6135   1.1308
 Z85  CAM   C  CR16  0  -0.255  -5.1514   2.5017  -0.9496
 Z85  CAN   C  CR16  0  -0.283  -3.8267   2.2335   1.0417
 Z85  CAO   C  CR15  0  -0.576   2.7308  -2.7369   1.4713
 Z85  CAP   C  CR15  0  -0.540  -4.3232  -1.8816  -0.2809
 Z85  CAQ   C  CH2   0  -0.122   5.0691  -0.5413  -0.1074
 Z85  CAS   C  CH2   0  -0.204   6.9479   0.4086  -1.1455
 Z85  NAT   N  N     0  -0.442   2.1470  -0.6320   0.7596
 Z85  NAU   N  N     0  -0.313  -5.8960  -0.2710  -0.2944
 Z85  NAW   N  NH1   0  -0.743  -0.1403  -0.5707   0.3684
 Z85  OAX   O  O2    0  -0.486   6.3853  -0.0717   0.0543
 Z85  SAY   S  S2    0   0.223   1.0269  -2.8882   1.2445
 Z85  CAZ   C  C     0   0.769  -1.3844  -1.1407   0.3677
 Z85  CBA   C  CR6   0   0.100  -4.2998   4.4567   0.2007
 Z85  CBB   C  CR6   0   0.081   8.3151   0.9497  -0.8441
 Z85  CBC   C  CR5   0   0.345   3.1430  -1.4816   1.1721
 Z85  CBD   C  CR6   0   0.274  -4.5454   1.6773  -0.0077
 Z85  CBE   C  CR5   0   0.648  -3.7041  -0.6657  -0.1250
 Z85  CBF   C  CR5   0   0.352  -5.6974  -1.5676  -0.3798
 Z85  CBG   C  CR5   0   0.290   1.0009  -1.2302   0.7497
 Z85  NBH   N  NR5   0  -0.452  -4.6803   0.2766  -0.1215
 Z85  HAA   H  HCH3  0   0.251  -5.1387   6.3964   0.5866
 Z85  HAAA  H  HCH3  0   0.246  -3.4539   6.2352   1.0694
 Z85  HAAB  H  HCH3  0   0.249  -3.8790   6.3950  -0.6347
 Z85  HAB   H  HCH3  0   0.226  -8.3883  -1.2444   0.2445
 Z85  HABA  H  HCH3  0   0.226  -8.2046  -1.1430  -1.5064
 Z85  HABB  H  HCH3  0   0.226  -8.9727  -2.5543  -0.7807
 Z85  HAC   H  HCH3  0   0.228  -5.9223  -4.0713   0.7169
 Z85  HACA  H  HCH3  0   0.229  -6.9918  -2.9646   1.5802
 Z85  HACB  H  HCH3  0   0.228  -7.6698  -4.2172   0.5355
 Z85  HAD   H  HCH3  0   0.228  -7.3897  -4.0890  -1.9743
 Z85  HADA  H  HCH3  0   0.229  -6.5772  -2.7078  -2.7178
 Z85  HADB  H  HCH3  0   0.228  -5.6477  -3.8965  -1.8041
 Z85  HAG   H  HCR6  0   0.256   9.8008   3.5559   0.7444
 Z85  HAH   H  HCR6  0   0.256  11.6059   0.2356  -1.2676
 Z85  HAI   H  HCR6  0   0.251   7.5671   2.6732   0.1975
 Z85  HAJ   H  HCR6  0   0.252   9.3691  -0.6486  -1.8107
 Z85  HAK   H  HCR6  0   0.257  -5.5087   4.5072  -1.5758
 Z85  HAL   H  HCR6  0   0.258  -3.1376   4.0366   1.9536
 Z85  HAM   H  HCR6  0   0.270  -5.7103   2.0671  -1.7677
 Z85  HAN   H  HCR6  0   0.283  -3.3766   1.6036   1.7986
 Z85  HAO   H  HCR5  0   0.297   3.3234  -3.5711   1.8123
 Z85  HAP   H  HCR5  0   0.271  -3.8647  -2.8527  -0.3340
 Z85  HAQ   H  HCH2  0   0.204   5.0359  -1.3869  -0.8089
 Z85  HAQA  H  HCH2  0   0.204   4.4239   0.2448  -0.5227
 Z85  HAS   H  HCH2  0   0.218   7.0129  -0.3896  -1.8971
 Z85  HASA  H  HCH2  0   0.214   6.3156   1.1992  -1.5729
 Z85  HNAW  H  HNH1  0   0.429  -0.0063   0.3953   0.1028
 Z85  CBI   C  CT    0  -0.192  -6.8293  -2.5447  -0.5562
 Z85  NAV   N  NH1   0  -0.793  -2.3752  -0.2952  -0.0328
 Z85  CAR   C  CH2   0  -0.544   4.5464  -0.9777   1.2529
 Z85  HAF   H  HCR6  0   0.257  11.8294   2.3442   0.0077
 Z85  HAR   H  HCH2  0   0.253   5.1885  -1.7603   1.6611
 Z85  HARA  H  HCH2  0   0.252   4.5889  -0.1288   1.9415
 Z85  HNAV  H  HNH1  0   0.427  -2.1367   0.6449  -0.3163

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
 Z85  CBA  CAA   single    1.500  0.020  1.500
 Z85  CAA  HAA   single    0.970  0.020  1.090
 Z85  CAA  HAAA  single    0.970  0.020  1.090
 Z85  CAA  HAAB  single    0.970  0.020  1.090
 Z85  CBI  CAB   single    1.528  0.020  1.528
 Z85  CAB  HAB   single    0.970  0.020  1.090
 Z85  CAB  HABA  single    0.970  0.020  1.090
 Z85  CAB  HABB  single    0.970  0.020  1.090
 Z85  CAC  CBI   single    1.534  0.020  1.534
 Z85  CAC  HAC   single    0.970  0.020  1.090
 Z85  CAC  HACA  single    0.970  0.020  1.090
 Z85  CAC  HACB  single    0.970  0.020  1.090
 Z85  CAD  CBI   single    1.534  0.020  1.534
 Z85  CAD  HAD   single    0.970  0.020  1.090
 Z85  CAD  HADA  single    0.970  0.020  1.090
 Z85  CAD  HADB  single    0.970  0.020  1.090
 Z85  OAE  CAZ   double    1.216  0.020  1.216
 Z85  CAH  CAF   aromatic  1.388  0.020  1.388
 Z85  CAF  CAG   aromatic  1.390  0.020  1.390
 Z85  CAF  HAF   single    0.930  0.020  1.080
 Z85  CAI  CAG   aromatic  1.387  0.020  1.387
 Z85  CAG  HAG   single    0.930  0.020  1.080
 Z85  CAJ  CAH   aromatic  1.390  0.020  1.390
 Z85  CAH  HAH   single    0.930  0.020  1.080
 Z85  CBB  CAI   aromatic  1.394  0.020  1.394
 Z85  CAI  HAI   single    0.930  0.020  1.080
 Z85  CAJ  CBB   aromatic  1.390  0.020  1.390
 Z85  CAJ  HAJ   single    0.930  0.020  1.080
 Z85  CAM  CAK   aromatic  1.384  0.020  1.384
 Z85  CAK  CBA   aromatic  1.396  0.020  1.396
 Z85  CAK  HAK   single    0.930  0.020  1.080
 Z85  CAN  CAL   aromatic  1.389  0.020  1.389
 Z85  CAL  CBA   aromatic  1.391  0.020  1.391
 Z85  CAL  HAL   single    0.930  0.020  1.080
 Z85  CBD  CAM   aromatic  1.391  0.020  1.391
 Z85  CAM  HAM   single    0.930  0.020  1.080
 Z85  CBD  CAN   aromatic  1.388  0.020  1.388
 Z85  CAN  HAN   single    0.930  0.020  1.080
 Z85  SAY  CAO   aromatic  1.726  0.020  1.726
 Z85  CAO  CBC   aromatic  1.355  0.020  1.355
 Z85  CAO  HAO   single    0.930  0.020  1.080
 Z85  CAP  CBF   aromatic  1.413  0.020  1.413
 Z85  CAP  CBE   aromatic  1.373  0.020  1.373
 Z85  CAP  HAP   single    0.930  0.020  1.080
 Z85  OAX  CAQ   single    1.407  0.020  1.407
 Z85  CAQ  CAR   single    1.521  0.020  1.521
 Z85  CAQ  HAQ   single    0.970  0.020  1.090
 Z85  CAQ  HAQA  single    0.970  0.020  1.090
 Z85  CBC  CAR   single    1.493  0.020  1.493
 Z85  CAR  HAR   single    0.970  0.020  1.090
 Z85  CAR  HARA  single    0.970  0.020  1.090
 Z85  CAS  CBB   single    1.501  0.020  1.501
 Z85  CAS  OAX   single    1.410  0.020  1.410
 Z85  CAS  HAS   single    0.970  0.020  1.090
 Z85  CAS  HASA  single    0.970  0.020  1.090
 Z85  CBC  NAT   aromatic  1.373  0.020  1.373
 Z85  CBG  NAT   aromatic  1.293  0.020  1.293
 Z85  CBF  NAU   aromatic  1.314  0.020  1.314
 Z85  NAU  NBH   aromatic  1.345  0.020  1.345
 Z85  CAZ  NAV   single    1.363  0.020  1.363
 Z85  NAV  CBE   single    1.383  0.020  1.383
 Z85  NAV  HNAV  single    0.860  0.020  1.020
 Z85  CBG  NAW   single    1.372  0.020  1.372
 Z85  NAW  CAZ   single    1.368  0.020  1.368
 Z85  NAW  HNAW  single    0.860  0.020  1.020
 Z85  SAY  CBG   aromatic  1.730  0.020  1.730
 Z85  NBH  CBD   single    1.412  0.020  1.412
 Z85  CBE  NBH   aromatic  1.357  0.020  1.357
 Z85  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
 Z85  HAAB  CAA  HAAA  108.04  3.000
 Z85  HAAB  CAA  HAA   107.05  3.000
 Z85  HAAA  CAA  HAA   107.64  3.000
 Z85  HAAB  CAA  CBA   111.40  3.000
 Z85  HAAA  CAA  CBA   111.50  3.000
 Z85  HAA   CAA  CBA   111.01  3.000
 Z85  HABB  CAB  HABA  107.79  3.000
 Z85  HABB  CAB  HAB   107.79  3.000
 Z85  HABA  CAB  HAB   107.89  3.000
 Z85  HABB  CAB  CBI   109.61  3.000
 Z85  HABA  CAB  CBI   111.76  3.000
 Z85  HAB   CAB  CBI   111.83  3.000
 Z85  HACB  CAC  HACA  108.05  3.000
 Z85  HACB  CAC  HAC   107.73  3.000
 Z85  HACA  CAC  HAC   107.89  3.000
 Z85  HACB  CAC  CBI   110.09  3.000
 Z85  HACA  CAC  CBI   111.41  3.000
 Z85  HAC   CAC  CBI   111.53  3.000
 Z85  HADB  CAD  HADA  107.81  3.000
 Z85  HADB  CAD  HAD   107.48  3.000
 Z85  HADA  CAD  HAD   107.99  3.000
 Z85  HADB  CAD  CBI   111.68  3.000
 Z85  HADA  CAD  CBI   111.36  3.000
 Z85  HAD   CAD  CBI   110.35  3.000
 Z85  HAF   CAF  CAH   120.15  3.000
 Z85  HAF   CAF  CAG   120.11  3.000
 Z85  CAH   CAF  CAG   119.74  3.000
 Z85  HAG   CAG  CAI   119.92  3.000
 Z85  HAG   CAG  CAF   120.03  3.000
 Z85  CAI   CAG  CAF   120.06  3.000
 Z85  HAH   CAH  CAJ   119.87  3.000
 Z85  HAH   CAH  CAF   120.12  3.000
 Z85  CAJ   CAH  CAF   120.01  3.000
 Z85  HAI   CAI  CBB   119.69  3.000
 Z85  HAI   CAI  CAG   119.68  3.000
 Z85  CBB   CAI  CAG   120.63  3.000
 Z85  HAJ   CAJ  CBB   119.67  3.000
 Z85  HAJ   CAJ  CAH   119.67  3.000
 Z85  CBB   CAJ  CAH   120.67  3.000
 Z85  HAK   CAK  CBA   119.69  3.000
 Z85  HAK   CAK  CAM   118.99  3.000
 Z85  CBA   CAK  CAM   121.31  3.000
 Z85  HAL   CAL  CBA   119.67  3.000
 Z85  HAL   CAL  CAN   118.96  3.000
 Z85  CBA   CAL  CAN   121.36  3.000
 Z85  HAM   CAM  CBD   119.94  3.000
 Z85  HAM   CAM  CAK   120.37  3.000
 Z85  CBD   CAM  CAK   119.69  3.000
 Z85  HAN   CAN  CBD   120.71  3.000
 Z85  HAN   CAN  CAL   119.70  3.000
 Z85  CBD   CAN  CAL   119.58  3.000
 Z85  HAO   CAO  CBC   128.27  3.000
 Z85  HAO   CAO  SAY   121.08  3.000
 Z85  CBC   CAO  SAY   110.65  3.000
 Z85  HAP   CAP  CBF   127.73  3.000
 Z85  HAP   CAP  CBE   127.81  3.000
 Z85  CBF   CAP  CBE   104.45  3.000
 Z85  HAQA  CAQ  HAQ   106.95  3.000
 Z85  HAQA  CAQ  OAX   110.74  3.000
 Z85  HAQ   CAQ  OAX   111.00  3.000
 Z85  HAQA  CAQ  CAR   109.97  3.000
 Z85  HAQ   CAQ  CAR   109.85  3.000
 Z85  OAX   CAQ  CAR   108.32  3.000
 Z85  HASA  CAS  HAS   106.90  3.000
 Z85  HASA  CAS  CBB   110.05  3.000
 Z85  HAS   CAS  CBB   110.22  3.000
 Z85  HASA  CAS  OAX   110.27  3.000
 Z85  HAS   CAS  OAX   111.01  3.000
 Z85  CBB   CAS  OAX   108.39  3.000
 Z85  CBG   NAT  CBC   111.05  3.000
 Z85  NBH   NAU  CBF   105.87  3.000
 Z85  HNAW  NAW  CBG   114.97  3.000
 Z85  HNAW  NAW  CAZ   121.23  3.000
 Z85  CBG   NAW  CAZ   123.78  3.000
 Z85  CAS   OAX  CAQ   112.91  3.000
 Z85  CBG   SAY  CAO    88.19  3.000
 Z85  NAW   CAZ  NAV   113.75  3.000
 Z85  NAW   CAZ  OAE   121.98  3.000
 Z85  NAV   CAZ  OAE   124.28  3.000
 Z85  CAL   CBA  CAK   118.04  3.000
 Z85  CAL   CBA  CAA   121.27  3.000
 Z85  CAK   CBA  CAA   120.69  3.000
 Z85  CAS   CBB  CAJ   121.12  3.000
 Z85  CAS   CBB  CAI   119.97  3.000
 Z85  CAJ   CBB  CAI   118.90  3.000
 Z85  NAT   CBC  CAR   119.30  3.000
 Z85  NAT   CBC  CAO   114.78  3.000
 Z85  CAR   CBC  CAO   125.92  3.000
 Z85  NBH   CBD  CAN   120.52  3.000
 Z85  NBH   CBD  CAM   119.47  3.000
 Z85  CAN   CBD  CAM   120.00  3.000
 Z85  NBH   CBE  NAV   120.35  3.000
 Z85  NBH   CBE  CAP   106.91  3.000
 Z85  NAV   CBE  CAP   132.69  3.000
 Z85  CBI   CBF  NAU   122.29  3.000
 Z85  CBI   CBF  CAP   126.51  3.000
 Z85  NAU   CBF  CAP   111.20  3.000
 Z85  SAY   CBG  NAW   123.54  3.000
 Z85  SAY   CBG  NAT   115.33  3.000
 Z85  NAW   CBG  NAT   121.13  3.000
 Z85  CBE   NBH  CBD   128.35  3.000
 Z85  CBE   NBH  NAU   111.56  3.000
 Z85  CBD   NBH  NAU   120.05  3.000
 Z85  CBF   CBI  CAD   108.95  3.000
 Z85  CBF   CBI  CAC   108.95  3.000
 Z85  CAD   CBI  CAC   108.98  3.000
 Z85  CBF   CBI  CAB   111.21  3.000
 Z85  CAD   CBI  CAB   109.29  3.000
 Z85  CAC   CBI  CAB   109.43  3.000
 Z85  HNAV  NAV  CBE   117.22  3.000
 Z85  HNAV  NAV  CAZ   119.22  3.000
 Z85  CBE   NAV  CAZ   123.52  3.000
 Z85  HARA  CAR  HAR   107.35  3.000
 Z85  HARA  CAR  CBC   109.42  3.000
 Z85  HAR   CAR  CBC   109.34  3.000
 Z85  HARA  CAR  CAQ   109.08  3.000
 Z85  HAR   CAR  CAQ   109.75  3.000
 Z85  CBC   CAR  CAQ   111.80  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
 Z85  CONST_01  CBB   CAJ  CAH  CAF     0.00   0.0  0
 Z85  CONST_02  CBB   CAI  CAG  CAF     0.00   0.0  0
 Z85  CONST_03  CAJ   CAH  CAF  CAG     0.00   0.0  0
 Z85  CONST_04  CAJ   CBB  CAI  CAG     0.00   0.0  0
 Z85  CONST_05  CAI   CAG  CAF  CAH     0.00   0.0  0
 Z85  CONST_06  CAI   CBB  CAJ  CAH     0.00   0.0  0
 Z85  CONST_07  CAN   CBD  CAM  CAK     0.00   0.0  0
 Z85  CONST_08  NBH   CBD  CAM  CAK   180.00   0.0  0
 Z85  CONST_09  CAN   CAL  CBA  CAK     0.00   0.0  0
 Z85  CONST_10  CAM   CBD  CAN  CAL     0.00   0.0  0
 Z85  CONST_11  NBH   CBD  CAN  CAL   180.00   0.0  0
 Z85  CONST_12  CAM   CAK  CBA  CAL     0.00   0.0  0
 Z85  CONST_17  NAT   CBG  SAY  CAO     0.00   0.0  0
 Z85  CONST_18  CBG   NAT  CBC  CAO     0.00   0.0  0
 Z85  CONST_19  NBH   NAU  CBF  CAP     0.00   0.0  0
 Z85  CONST_20  NAU   NBH  CBE  CAP     0.00   0.0  0
 Z85  CONST_21  CBD   NBH  CBE  CAP   180.00   0.0  0
 Z85  CONST_22  SAY   CAO  CBC  NAT     0.00   0.0  0
 Z85  CONST_23  CBE   CAP  CBF  NAU     0.00   0.0  0
 Z85  CONST_24  CBC   NAT  CBG  SAY     0.00   0.0  0
 Z85  CONST_25  CBD   CAM  CAK  CBA     0.00   0.0  0
 Z85  CONST_26  CBD   CAN  CAL  CBA     0.00   0.0  0
 Z85  CONST_27  CBG   SAY  CAO  CBC     0.00   0.0  0
 Z85  CONST_28  CBF   NAU  NBH  CBD   180.00   0.0  0
 Z85  CONST_29  CBF   NAU  NBH  CBE     0.00   0.0  0
 Z85  CONST_30  NBH   CBE  CAP  CBF     0.00   0.0  0
 Z85  CONST_31  CAM   CAK  CBA  CAA   180.00   0.0  0
 Z85  CONST_32  CAN   CAL  CBA  CAA   180.00   0.0  0
 Z85  CONST_33  CAS   CBB  CAI  CAG   180.00   0.0  0
 Z85  CONST_34  CAS   CBB  CAJ  CAH   180.00   0.0  0
 Z85  CONST_35  NAW   CBG  SAY  CAO   180.00   0.0  0
 Z85  CONST_36  SAY   CAO  CBC  CAR   180.00   0.0  0
 Z85  CONST_37  CBG   NAT  CBC  CAR   180.00   0.0  0
 Z85  CONST_38  NAV   CBE  NBH  NAU   180.00   0.0  0
 Z85  CONST_39  CBF   CAP  CBE  NAV   180.00   0.0  0
 Z85  CONST_40  CBD   NBH  CBE  NAV     0.00   0.0  0
 Z85  CONST_41  CBC   NAT  CBG  NAW   180.00   0.0  0
 Z85  CONST_42  CBI   CBF  CAP  CBE   180.00   0.0  0
 Z85  CONST_43  CBI   CBF  NAU  NBH   180.00   0.0  0
 Z85  CONST_44  HAJ   CAJ  CAH  CAF   180.00   0.0  0
 Z85  CONST_45  HAI   CAI  CAG  CAF   180.00   0.0  0
 Z85  CONST_46  HAH   CAH  CAF  CAG   180.00   0.0  0
 Z85  CONST_47  HAG   CAG  CAF  CAH   180.00   0.0  0
 Z85  CONST_48  HAF   CAF  CAG  CAI   180.00   0.0  0
 Z85  CONST_49  HAL   CAL  CBA  CAK   180.00   0.0  0
 Z85  CONST_50  HAK   CAK  CBA  CAL   180.00   0.0  0
 Z85  CONST_51  HAN   CAN  CBD  CAM   180.00   0.0  0
 Z85  CONST_52  HAM   CAM  CBD  CAN   180.00   0.0  0
 Z85  CONST_53  HAO   CAO  CBC  NAT   180.00   0.0  0
 Z85  CONST_54  HAP   CAP  CBF  NAU   180.00   0.0  0
 Z85  CONST_56  CAZ   NAW  CBG  NAT   180.00   0.0  0
 Z85  CONST_57  CAZ   NAW  CBG  SAY     0.00   0.0  0
 Z85  CONST_60  HNAW  NAW  CBG  NAT     0.00   0.0  0
 Z85  CONST_61  CBE   NAV  CAZ  OAE     0.00   0.0  0
 Z85  CONST_62  CBG   NAW  CAZ  OAE     0.00   0.0  0
 Z85  CONST_63  CBG   NAW  CAZ  NAV   180.00   0.0  0
 Z85  CONST_64  CBE   NAV  CAZ  NAW   180.00   0.0  0
 Z85  Var_01    CAP   CBF  CBI  CAB  -178.67  30.0  2
 Z85  Var_02    OAX   CAS  CBB  CAI   -70.77  30.0  2
 Z85  Var_03    CAQ   CAR  CBC  CAO   117.75  30.0  2
 Z85  Var_04    HAA   CAA  CBA  CAK    69.21  30.0  2
 Z85  Var_05    CBB   CAS  OAX  CAQ   176.96  30.0  2
 Z85  Var_06    CBC   CAR  CAQ  OAX   179.51  30.0  3
 Z85  Var_07    HAB   CAB  CBI  CBF   -60.48  30.0  3
 Z85  Var_08    HAC   CAC  CBI  CBF   -60.81  30.0  3
 Z85  Var_09    HAD   CAD  CBI  CBF   178.50  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
 Z85  plan-1  CAP   0.020
 Z85  plan-1  NAU   0.020
 Z85  plan-1  CBD   0.020
 Z85  plan-1  CBE   0.020
 Z85  plan-1  CBF   0.020
 Z85  plan-1  NBH   0.020
 Z85  plan-1  HAP   0.020
 Z85  plan-1  CBI   0.020
 Z85  plan-1  NAV   0.020
 Z85  plan-2  CAO   0.020
 Z85  plan-2  NAT   0.020
 Z85  plan-2  NAW   0.020
 Z85  plan-2  SAY   0.020
 Z85  plan-2  CBC   0.020
 Z85  plan-2  CBG   0.020
 Z85  plan-2  HAO   0.020
 Z85  plan-2  CAR   0.020
 Z85  plan-3  CAF   0.020
 Z85  plan-3  CAG   0.020
 Z85  plan-3  CAH   0.020
 Z85  plan-3  CAI   0.020
 Z85  plan-3  CAJ   0.020
 Z85  plan-3  CAS   0.020
 Z85  plan-3  CBB   0.020
 Z85  plan-3  HAG   0.020
 Z85  plan-3  HAH   0.020
 Z85  plan-3  HAI   0.020
 Z85  plan-3  HAJ   0.020
 Z85  plan-3  HAF   0.020
 Z85  plan-4  CAA   0.020
 Z85  plan-4  CAK   0.020
 Z85  plan-4  CAL   0.020
 Z85  plan-4  CAM   0.020
 Z85  plan-4  CAN   0.020
 Z85  plan-4  CBA   0.020
 Z85  plan-4  CBD   0.020
 Z85  plan-4  NBH   0.020
 Z85  plan-4  HAK   0.020
 Z85  plan-4  HAL   0.020
 Z85  plan-4  HAM   0.020
 Z85  plan-4  HAN   0.020
 Z85  plan-5  OAE   0.020
 Z85  plan-5  NAW   0.020
 Z85  plan-5  CAZ   0.020
 Z85  plan-5  CBE   0.020
 Z85  plan-5  CBG   0.020
 Z85  plan-5  HNAW  0.020
 Z85  plan-5  NAV   0.020
 Z85  plan-5  HNAV  0.020

