# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 15:59:55 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4
#
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
 Z86  Z86  '2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]ethanoic acid'  ligand  68  38  .  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_Z86
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
 Z86  CAA   C  CH3    0  -0.632  -6.0730   4.6333  -1.0583
 Z86  CAB   C  CH3    0  -0.638  -5.4819   5.0083   1.3440
 Z86  CAC   C  CH3    0  -0.638  -7.2998   3.4104   0.7436
 Z86  CAG   C  CR16   0  -0.264  10.9857  -2.9604   0.0397
 Z86  CAH   C  CR16   0  -0.243   9.8048  -3.6045  -0.3070
 Z86  CAI   C  CR16   0  -0.243  10.9378  -1.7582   0.7336
 Z86  CAJ   C  CR16   0  -0.294   8.5822  -3.0457   0.0403
 Z86  CAK   C  CR16   0  -0.295   9.7126  -1.2038   1.0793
 Z86  CAL   C  CR16   0  -0.316  -4.5578  -2.4955   1.4691
 Z86  CAM   C  CR16   0  -0.301  -3.5318  -2.6389  -0.6809
 Z86  CAN   C  CR16   0  -0.248  -4.5818  -1.1130   1.3797
 Z86  CAO   C  CR16   0  -0.300  -3.5641  -1.2577  -0.7961
 Z86  CAP   C  CR15   0  -0.576   3.7364   3.1242  -0.8695
 Z86  CAQ   C  CR15   0  -0.548  -3.5268   3.0349   0.0051
 Z86  CAR   C  CH2    0  -0.121   5.5817   0.2440   0.2120
 Z86  CAT   C  CH2    0  -0.207   7.1993  -1.2208   1.0699
 Z86  NAV   N  N      0  -0.443   2.8026   1.0318  -0.7042
 Z86  NAW   N  N      0  -0.314  -5.2362   1.6015   0.3198
 Z86  NAX   N  NH1    0  -0.792  -1.7599   1.2323  -0.1545
 Z86  OAZ   O  O2     0  -0.486   6.8222  -0.3849  -0.0023
 Z86  SBA   S  S2     0   0.222   2.0594   3.4867  -0.6840
 Z86  CBB   C  C      0   0.424  -5.1736  -5.4885  -0.1575
 Z86  CBC   C  C      0   0.776  -0.6391   1.9848  -0.3355
 Z86  CBD   C  CR6    0   0.084   8.5237  -1.8427   0.7385
 Z86  CBE   C  CR6    0   0.188  -4.0244  -3.2836   0.4507
 Z86  CBF   C  CR5    0   0.346   3.9392   1.7849  -0.8612
 Z86  CBG   C  CR6    0   0.258  -4.0788  -0.4919   0.2442
 Z86  CBH   C  CR5    0   0.348  -4.9135   2.8717   0.2257
 Z86  CBI   C  CR5    0   0.655  -3.0331   1.7515  -0.0238
 Z86  CBJ   C  CR5    0   0.290   1.7573   1.7850  -0.5976
 Z86  NBK   N  NR5    0  -0.460  -4.0882   0.9185   0.1551
 Z86  CBL   C  CT     0  -0.187  -5.9429   3.9676   0.3174
 Z86  HAA   H  HCH3   0   0.229  -5.1195   5.0412  -1.3974
 Z86  HAAA  H  HCH3   0   0.228  -6.4185   3.9196  -1.8084
 Z86  HAAB  H  HCH3   0   0.227  -6.7918   5.4546  -1.0203
 Z86  HAB   H  HCH3   0   0.229  -6.2101   5.8187   1.4167
 Z86  HABA  H  HCH3   0   0.229  -5.3750   4.5646   2.3355
 Z86  HABB  H  HCH3   0   0.228  -4.5230   5.4511   1.0701
 Z86  HAC   H  HCH3   0   0.227  -7.6737   2.6659   0.0405
 Z86  HACA  H  HCH3   0   0.225  -7.2485   2.9435   1.7282
 Z86  HACB  H  HCH3   0   0.226  -8.0315   4.2183   0.7950
 Z86  HAI   H  HCR6   0   0.256  11.8554  -1.2528   1.0060
 Z86  HAJ   H  HCR6   0   0.251   7.6629  -3.5536  -0.2272
 Z86  HAK   H  HCR6   0   0.251   9.6813  -0.2680   1.6254
 Z86  HAL   H  HCR6   0   0.253  -4.9507  -2.9706   2.3599
 Z86  HAM   H  HCR6   0   0.252  -3.1151  -3.2215  -1.4933
 Z86  HAN   H  HCR6   0   0.266  -4.9837  -0.5188   2.1900
 Z86  HAO   H  HCR6   0   0.285  -3.2016  -0.7821  -1.6995
 Z86  HAP   H  HCR5   0   0.297   4.4679   3.9092  -0.9778
 Z86  HAQ   H  HCR5   0   0.272  -2.9791   3.9521  -0.1094
 Z86  HAR   H  HCH2   0   0.203   5.6129   0.8734   1.1126
 Z86  HARA  H  HCH2   0   0.204   4.7896  -0.5005   0.3679
 Z86  HAT   H  HCH2   0   0.215   7.2703  -0.6442   2.0021
 Z86  HATA  H  HCH2   0   0.215   6.4445  -2.0020   1.2327
 Z86  HNAX  H  HNH1   0   0.427  -1.6620   0.2308  -0.0611
 Z86  NAY   N  NH1    0  -0.745   0.5088   1.2440  -0.4231
 Z86  HAG   H  HCR6   0   0.257  11.9403  -3.3964  -0.2250
 Z86  HNAY  H  HNH1   0   0.429   0.4848   0.2347  -0.3736
 Z86  CAU   C  CH2    0  -0.698  -3.9996  -4.7729   0.5619
 Z86  OAE   O  O      0  -0.480  -0.6305   3.1981  -0.4159
 Z86  CAS   C  CH2    0  -0.543   5.2567   1.0962  -1.0050
 Z86  OAD   O  O      0  -0.595  -5.9074  -4.8007  -0.8870
 Z86  OAF   O  OC    -1  -0.621  -5.2563  -6.7131   0.0577
 Z86  HAH   H  HCR6   0   0.256   9.8361  -4.5427  -0.8461
 Z86  HAS   H  HCH2   0   0.252   6.0400   1.8416  -1.1553
 Z86  HASA  H  HCH2   0   0.252   5.2377   0.4588  -1.8942
 Z86  HAU   H  HCH2   0   0.245  -3.9953  -5.0739   1.6129
 Z86  HAUA  H  HCH2   0   0.252  -3.0696  -5.1623   0.1356

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
 Z86  CAA  CBL   single    1.534  0.020  1.534
 Z86  CAA  HAA   single    0.970  0.020  1.090
 Z86  CAA  HAAA  single    0.970  0.020  1.090
 Z86  CAA  HAAB  single    0.970  0.020  1.090
 Z86  CAB  CBL   single    1.533  0.020  1.533
 Z86  CAB  HAB   single    0.970  0.020  1.090
 Z86  CAB  HABA  single    0.970  0.020  1.090
 Z86  CAB  HABB  single    0.970  0.020  1.090
 Z86  CBL  CAC   single    1.528  0.020  1.528
 Z86  CAC  HAC   single    0.970  0.020  1.090
 Z86  CAC  HACA  single    0.970  0.020  1.090
 Z86  CAC  HACB  single    0.970  0.020  1.090
 Z86  CBB  OAD   deloc     1.242  0.020  1.242
 Z86  OAE  CBC   double    1.216  0.020  1.216
 Z86  CBB  OAF   deloc     1.246  0.020  1.246
 Z86  CAI  CAG   aromatic  1.389  0.020  1.389
 Z86  CAG  CAH   aromatic  1.389  0.020  1.389
 Z86  CAG  HAG   single    0.930  0.020  1.080
 Z86  CAH  CAJ   aromatic  1.388  0.020  1.388
 Z86  CAH  HAH   single    0.930  0.020  1.080
 Z86  CAI  CAK   aromatic  1.389  0.020  1.389
 Z86  CAI  HAI   single    0.930  0.020  1.080
 Z86  CBD  CAJ   aromatic  1.392  0.020  1.392
 Z86  CAJ  HAJ   single    0.930  0.020  1.080
 Z86  CAK  CBD   aromatic  1.392  0.020  1.392
 Z86  CAK  HAK   single    0.930  0.020  1.080
 Z86  CAN  CAL   aromatic  1.386  0.020  1.386
 Z86  CAL  CBE   aromatic  1.394  0.020  1.394
 Z86  CAL  HAL   single    0.930  0.020  1.080
 Z86  CAO  CAM   aromatic  1.386  0.020  1.386
 Z86  CAM  CBE   aromatic  1.392  0.020  1.392
 Z86  CAM  HAM   single    0.930  0.020  1.080
 Z86  CBG  CAN   aromatic  1.389  0.020  1.389
 Z86  CAN  HAN   single    0.930  0.020  1.080
 Z86  CBG  CAO   aromatic  1.391  0.020  1.391
 Z86  CAO  HAO   single    0.930  0.020  1.080
 Z86  SBA  CAP   aromatic  1.726  0.020  1.726
 Z86  CAP  CBF   aromatic  1.355  0.020  1.355
 Z86  CAP  HAP   single    0.930  0.020  1.080
 Z86  CAQ  CBH   aromatic  1.414  0.020  1.414
 Z86  CAQ  CBI   aromatic  1.375  0.020  1.375
 Z86  CAQ  HAQ   single    0.930  0.020  1.080
 Z86  OAZ  CAR   single    1.407  0.020  1.407
 Z86  CAR  CAS   single    1.521  0.020  1.521
 Z86  CAR  HAR   single    0.970  0.020  1.090
 Z86  CAR  HARA  single    0.970  0.020  1.090
 Z86  CBF  CAS   single    1.494  0.020  1.494
 Z86  CAS  HAS   single    0.970  0.020  1.090
 Z86  CAS  HASA  single    0.970  0.020  1.090
 Z86  CBD  CAT   single    1.500  0.020  1.500
 Z86  CAT  OAZ   single    1.411  0.020  1.411
 Z86  CAT  HAT   single    0.970  0.020  1.090
 Z86  CAT  HATA  single    0.970  0.020  1.090
 Z86  CBE  CAU   single    1.494  0.020  1.494
 Z86  CAU  CBB   single    1.552  0.020  1.552
 Z86  CAU  HAU   single    0.970  0.020  1.090
 Z86  CAU  HAUA  single    0.970  0.020  1.090
 Z86  CBF  NAV   aromatic  1.372  0.020  1.372
 Z86  CBJ  NAV   aromatic  1.293  0.020  1.293
 Z86  CBH  NAW   aromatic  1.314  0.020  1.314
 Z86  NAW  NBK   aromatic  1.346  0.020  1.346
 Z86  CBC  NAX   single    1.362  0.020  1.362
 Z86  NAX  CBI   single    1.381  0.020  1.381
 Z86  NAX  HNAX  single    0.860  0.020  1.020
 Z86  CBJ  NAY   single    1.372  0.020  1.372
 Z86  NAY  CBC   single    1.369  0.020  1.369
 Z86  NAY  HNAY  single    0.860  0.020  1.020
 Z86  SBA  CBJ   aromatic  1.730  0.020  1.730
 Z86  NBK  CBG   single    1.413  0.020  1.413
 Z86  CBL  CBH   single    1.506  0.020  1.506
 Z86  CBI  NBK   aromatic  1.356  0.020  1.356

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
 Z86  HAAB  CAA  HAAA  107.90  3.000
 Z86  HAAB  CAA  HAA   107.75  3.000
 Z86  HAAA  CAA  HAA   107.91  3.000
 Z86  HAAB  CAA  CBL   110.55  3.000
 Z86  HAAA  CAA  CBL   111.06  3.000
 Z86  HAA   CAA  CBL   111.52  3.000
 Z86  HABB  CAB  HABA  107.87  3.000
 Z86  HABB  CAB  HAB   107.56  3.000
 Z86  HABA  CAB  HAB   107.85  3.000
 Z86  HABB  CAB  CBL   111.82  3.000
 Z86  HABA  CAB  CBL   111.21  3.000
 Z86  HAB   CAB  CBL   110.36  3.000
 Z86  HACB  CAC  HACA  107.81  3.000
 Z86  HACB  CAC  HAC   107.82  3.000
 Z86  HACA  CAC  HAC   107.82  3.000
 Z86  HACB  CAC  CBL   109.80  3.000
 Z86  HACA  CAC  CBL   111.48  3.000
 Z86  HAC   CAC  CBL   111.95  3.000
 Z86  HAG   CAG  CAI   120.09  3.000
 Z86  HAG   CAG  CAH   120.13  3.000
 Z86  CAI   CAG  CAH   119.78  3.000
 Z86  HAH   CAH  CAJ   119.93  3.000
 Z86  HAH   CAH  CAG   120.10  3.000
 Z86  CAJ   CAH  CAG   119.97  3.000
 Z86  HAI   CAI  CAK   119.93  3.000
 Z86  HAI   CAI  CAG   120.04  3.000
 Z86  CAK   CAI  CAG   120.03  3.000
 Z86  HAJ   CAJ  CBD   119.54  3.000
 Z86  HAJ   CAJ  CAH   119.77  3.000
 Z86  CBD   CAJ  CAH   120.69  3.000
 Z86  HAK   CAK  CBD   119.67  3.000
 Z86  HAK   CAK  CAI   119.71  3.000
 Z86  CBD   CAK  CAI   120.62  3.000
 Z86  HAL   CAL  CBE   119.45  3.000
 Z86  HAL   CAL  CAN   118.97  3.000
 Z86  CBE   CAL  CAN   121.57  3.000
 Z86  HAM   CAM  CBE   119.78  3.000
 Z86  HAM   CAM  CAO   118.85  3.000
 Z86  CBE   CAM  CAO   121.37  3.000
 Z86  HAN   CAN  CBG   120.09  3.000
 Z86  HAN   CAN  CAL   120.39  3.000
 Z86  CBG   CAN  CAL   119.52  3.000
 Z86  HAO   CAO  CBG   120.40  3.000
 Z86  HAO   CAO  CAM   119.92  3.000
 Z86  CBG   CAO  CAM   119.68  3.000
 Z86  HAP   CAP  CBF   128.22  3.000
 Z86  HAP   CAP  SBA   121.13  3.000
 Z86  CBF   CAP  SBA   110.64  3.000
 Z86  HAQ   CAQ  CBI   127.69  3.000
 Z86  HAQ   CAQ  CBH   127.97  3.000
 Z86  CBI   CAQ  CBH   104.34  3.000
 Z86  HARA  CAR  HAR   107.00  3.000
 Z86  HARA  CAR  OAZ   110.76  3.000
 Z86  HAR   CAR  OAZ   110.83  3.000
 Z86  HARA  CAR  CAS   109.84  3.000
 Z86  HAR   CAR  CAS   109.93  3.000
 Z86  OAZ   CAR  CAS   108.48  3.000
 Z86  HATA  CAT  HAT   106.97  3.000
 Z86  HATA  CAT  CBD   110.16  3.000
 Z86  HAT   CAT  CBD   110.37  3.000
 Z86  HATA  CAT  OAZ   110.51  3.000
 Z86  HAT   CAT  OAZ   110.56  3.000
 Z86  CBD   CAT  OAZ   108.29  3.000
 Z86  CBJ   NAV  CBF   111.06  3.000
 Z86  NBK   NAW  CBH   105.81  3.000
 Z86  HNAX  NAX  CBI   116.94  3.000
 Z86  HNAX  NAX  CBC   118.69  3.000
 Z86  CBI   NAX  CBC   124.29  3.000
 Z86  CAT   OAZ  CAR   112.63  3.000
 Z86  CBJ   SBA  CAP    88.19  3.000
 Z86  CAU   CBB  OAF   115.04  3.000
 Z86  CAU   CBB  OAD   117.63  3.000
 Z86  OAF   CBB  OAD   127.32  3.000
 Z86  NAY   CBC  NAX   113.55  3.000
 Z86  NAY   CBC  OAE   121.99  3.000
 Z86  NAX   CBC  OAE   124.46  3.000
 Z86  CAT   CBD  CAK   120.64  3.000
 Z86  CAT   CBD  CAJ   120.41  3.000
 Z86  CAK   CBD  CAJ   118.91  3.000
 Z86  CAU   CBE  CAM   121.08  3.000
 Z86  CAU   CBE  CAL   121.05  3.000
 Z86  CAM   CBE  CAL   117.87  3.000
 Z86  NAV   CBF  CAS   119.25  3.000
 Z86  NAV   CBF  CAP   114.78  3.000
 Z86  CAS   CBF  CAP   125.97  3.000
 Z86  NBK   CBG  CAO   120.33  3.000
 Z86  NBK   CBG  CAN   119.70  3.000
 Z86  CAO   CBG  CAN   119.97  3.000
 Z86  CBL   CBH  NAW   122.09  3.000
 Z86  CBL   CBH  CAQ   126.57  3.000
 Z86  NAW   CBH  CAQ   111.33  3.000
 Z86  NBK   CBI  NAX   119.92  3.000
 Z86  NBK   CBI  CAQ   106.92  3.000
 Z86  NAX   CBI  CAQ   133.13  3.000
 Z86  SBA   CBJ  NAY   123.58  3.000
 Z86  SBA   CBJ  NAV   115.32  3.000
 Z86  NAY   CBJ  NAV   121.10  3.000
 Z86  CBI   NBK  CBG   128.03  3.000
 Z86  CBI   NBK  NAW   111.59  3.000
 Z86  CBG   NBK  NAW   120.30  3.000
 Z86  CBH   CBL  CAC   111.01  3.000
 Z86  CBH   CBL  CAB   109.22  3.000
 Z86  CAC   CBL  CAB   109.15  3.000
 Z86  CBH   CBL  CAA   108.61  3.000
 Z86  CAC   CBL  CAA   109.47  3.000
 Z86  CAB   CBL  CAA   109.36  3.000
 Z86  HNAY  NAY  CBJ   114.94  3.000
 Z86  HNAY  NAY  CBC   121.15  3.000
 Z86  CBJ   NAY  CBC   123.91  3.000
 Z86  HAUA  CAU  HAU   105.85  3.000
 Z86  HAUA  CAU  CBE   109.86  3.000
 Z86  HAU   CAU  CBE   110.25  3.000
 Z86  HAUA  CAU  CBB   107.35  3.000
 Z86  HAU   CAU  CBB   108.76  3.000
 Z86  CBE   CAU  CBB   114.37  3.000
 Z86  HASA  CAS  HAS   107.36  3.000
 Z86  HASA  CAS  CBF   109.36  3.000
 Z86  HAS   CAS  CBF   109.36  3.000
 Z86  HASA  CAS  CAR   109.12  3.000
 Z86  HAS   CAS  CAR   109.84  3.000
 Z86  CBF   CAS  CAR   111.70  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
 Z86  CONST_01  CBD   CAK  CAI  CAG    0.00   0.0  0
 Z86  CONST_02  CBD   CAJ  CAH  CAG    0.00   0.0  0
 Z86  CONST_03  CAK   CAI  CAG  CAH    0.00   0.0  0
 Z86  CONST_04  CAK   CBD  CAJ  CAH    0.00   0.0  0
 Z86  CONST_05  CAJ   CAH  CAG  CAI    0.00   0.0  0
 Z86  CONST_06  CAJ   CBD  CAK  CAI    0.00   0.0  0
 Z86  CONST_07  CAO   CBG  CAN  CAL    0.00   0.0  0
 Z86  CONST_08  NBK   CBG  CAN  CAL  180.00   0.0  0
 Z86  CONST_09  CAO   CAM  CBE  CAL    0.00   0.0  0
 Z86  CONST_10  CAN   CBG  CAO  CAM    0.00   0.0  0
 Z86  CONST_11  NBK   CBG  CAO  CAM  180.00   0.0  0
 Z86  CONST_12  CAN   CAL  CBE  CAM    0.00   0.0  0
 Z86  CONST_17  NAV   CBJ  SBA  CAP    0.00   0.0  0
 Z86  CONST_18  CBJ   NAV  CBF  CAP    0.00   0.0  0
 Z86  CONST_19  NBK   NAW  CBH  CAQ    0.00   0.0  0
 Z86  CONST_20  NAW   NBK  CBI  CAQ    0.00   0.0  0
 Z86  CONST_21  CBG   NBK  CBI  CAQ  180.00   0.0  0
 Z86  CONST_22  SBA   CAP  CBF  NAV    0.00   0.0  0
 Z86  CONST_23  CBI   CAQ  CBH  NAW    0.00   0.0  0
 Z86  CONST_24  CBF   NAV  CBJ  SBA    0.00   0.0  0
 Z86  CONST_25  CBG   CAN  CAL  CBE    0.00   0.0  0
 Z86  CONST_26  CBG   CAO  CAM  CBE    0.00   0.0  0
 Z86  CONST_27  CBJ   SBA  CAP  CBF    0.00   0.0  0
 Z86  CONST_28  CBH   NAW  NBK  CBG  180.00   0.0  0
 Z86  CONST_29  NBK   CBI  CAQ  CBH    0.00   0.0  0
 Z86  CONST_30  CBI   NBK  NAW  CBH    0.00   0.0  0
 Z86  CONST_31  CAT   CBD  CAJ  CAH  180.00   0.0  0
 Z86  CONST_32  CAT   CBD  CAK  CAI  180.00   0.0  0
 Z86  CONST_33  CAU   CBE  CAL  CAN  180.00   0.0  0
 Z86  CONST_34  CAU   CBE  CAM  CAO  180.00   0.0  0
 Z86  CONST_35  NAY   CBJ  SBA  CAP  180.00   0.0  0
 Z86  CONST_36  SBA   CAP  CBF  CAS  180.00   0.0  0
 Z86  CONST_37  CBJ   NAV  CBF  CAS  180.00   0.0  0
 Z86  CONST_38  NAX   CBI  NBK  NAW  180.00   0.0  0
 Z86  CONST_39  CBH   CAQ  CBI  NAX  180.00   0.0  0
 Z86  CONST_40  CBG   NBK  CBI  NAX    0.00   0.0  0
 Z86  CONST_41  CBF   NAV  CBJ  NAY  180.00   0.0  0
 Z86  CONST_42  CBL   CBH  CAQ  CBI  180.00   0.0  0
 Z86  CONST_43  CBL   CBH  NAW  NBK  180.00   0.0  0
 Z86  CONST_44  HAK   CAK  CAI  CAG  180.00   0.0  0
 Z86  CONST_45  HAJ   CAJ  CAH  CAG  180.00   0.0  0
 Z86  CONST_46  HAI   CAI  CAG  CAH  180.00   0.0  0
 Z86  CONST_47  HAH   CAH  CAG  CAI  180.00   0.0  0
 Z86  CONST_48  HAG   CAG  CAH  CAJ  180.00   0.0  0
 Z86  CONST_49  HAM   CAM  CBE  CAL  180.00   0.0  0
 Z86  CONST_50  HAL   CAL  CBE  CAM  180.00   0.0  0
 Z86  CONST_51  HAO   CAO  CBG  CAN  180.00   0.0  0
 Z86  CONST_52  HAN   CAN  CBG  CAO  180.00   0.0  0
 Z86  CONST_53  HAP   CAP  CBF  NAV  180.00   0.0  0
 Z86  CONST_54  HAQ   CAQ  CBH  NAW  180.00   0.0  0
 Z86  CONST_55  CBC   NAX  CBI  CAQ    0.00   0.0  0
 Z86  CONST_56  CBC   NAY  CBJ  NAV  180.00   0.0  0
 Z86  CONST_57  CBC   NAY  CBJ  SBA    0.00   0.0  0
 Z86  CONST_58  NBK   CBI  NAX  CBC  180.00   0.0  0
 Z86  CONST_59  HNAX  NAX  CBI  CAQ  180.00   0.0  0
 Z86  CONST_60  HNAY  NAY  CBJ  NAV    0.00   0.0  0
 Z86  CONST_61  CBI   NAX  CBC  OAE    0.00   0.0  0
 Z86  CONST_62  CBJ   NAY  CBC  OAE    0.00   0.0  0
 Z86  CONST_63  CBJ   NAY  CBC  NAX  180.00   0.0  0
 Z86  CONST_64  CBI   NAX  CBC  NAY  180.00   0.0  0
 Z86  Var_01    CAQ   CBH  CBL  CAA   67.03  30.0  2
 Z86  Var_02    OAZ   CAT  CBD  CAJ  -88.83  30.0  2
 Z86  Var_03    CBB   CAU  CBE  CAL   97.15  30.0  2
 Z86  Var_04    CAR   CAS  CBF  CAP  119.80  30.0  2
 Z86  Var_05    CBE   CAU  CBB  OAD    9.07  30.0  2
 Z86  Var_06    CBD   CAT  OAZ  CAR  179.73  30.0  1
 Z86  Var_07    CBF   CAS  CAR  OAZ  179.21  30.0  3
 Z86  Var_08    HAA   CAA  CBL  CBH  -58.46  30.0  3
 Z86  Var_09    HAB   CAB  CBL  CBH  179.33  30.0  3
 Z86  Var_10    HAC   CAC  CBL  CBH  -59.78  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
 Z86  plan-1  CAQ   0.020
 Z86  plan-1  NAW   0.020
 Z86  plan-1  NAX   0.020
 Z86  plan-1  CBG   0.020
 Z86  plan-1  CBH   0.020
 Z86  plan-1  CBI   0.020
 Z86  plan-1  NBK   0.020
 Z86  plan-1  CBL   0.020
 Z86  plan-1  HAQ   0.020
 Z86  plan-2  CBB   0.020
 Z86  plan-2  CAU   0.020
 Z86  plan-2  OAD   0.020
 Z86  plan-2  OAF   0.020
 Z86  plan-3  CAP   0.020
 Z86  plan-3  NAV   0.020
 Z86  plan-3  SBA   0.020
 Z86  plan-3  CBF   0.020
 Z86  plan-3  CBJ   0.020
 Z86  plan-3  HAP   0.020
 Z86  plan-3  NAY   0.020
 Z86  plan-3  CAS   0.020
 Z86  plan-4  CAG   0.020
 Z86  plan-4  CAH   0.020
 Z86  plan-4  CAI   0.020
 Z86  plan-4  CAJ   0.020
 Z86  plan-4  CAK   0.020
 Z86  plan-4  CAT   0.020
 Z86  plan-4  CBD   0.020
 Z86  plan-4  HAI   0.020
 Z86  plan-4  HAJ   0.020
 Z86  plan-4  HAK   0.020
 Z86  plan-4  HAG   0.020
 Z86  plan-4  HAH   0.020
 Z86  plan-5  CAL   0.020
 Z86  plan-5  CAM   0.020
 Z86  plan-5  CAN   0.020
 Z86  plan-5  CAO   0.020
 Z86  plan-5  CBE   0.020
 Z86  plan-5  CBG   0.020
 Z86  plan-5  NBK   0.020
 Z86  plan-5  HAL   0.020
 Z86  plan-5  HAM   0.020
 Z86  plan-5  HAN   0.020
 Z86  plan-5  HAO   0.020
 Z86  plan-5  CAU   0.020
 Z86  plan-6  NAX   0.020
 Z86  plan-6  CBC   0.020
 Z86  plan-6  CBI   0.020
 Z86  plan-6  CBJ   0.020
 Z86  plan-6  HNAX  0.020
 Z86  plan-6  NAY   0.020
 Z86  plan-6  HNAY  0.020
 Z86  plan-6  OAE   0.020

