# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 22:39:16 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: 4-[[(5-hydroxy-5-oxo-pentyl)-[2-[2-[(4-phenethylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
#
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
 Z90  Z90  '4-[[(5-hydroxy-5-oxo-pentyl)-[2-[2-[(4-phenethylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid'  ligand  79  42  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Z90
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
 Z90  OAA   O  OC    -1  -0.631   -3.8003  -4.5262  -0.5750
 Z90  OAB   O  O      0  -0.596    9.0232  -2.2601   0.6832
 Z90  OAC   O  O      0  -0.589   -3.7817  -2.4947  -1.4905
 Z90  OAD   O  OC    -1  -0.597    9.5560  -1.6201  -1.3829
 Z90  CAE   C  CR16   0  -0.273   -9.4473  -2.6901  -0.3984
 Z90  CAF   C  CR16   0  -0.243   -9.7169  -1.3892   0.0021
 Z90  CAG   C  CR16   0  -0.251   -8.1577  -3.0305  -0.7916
 Z90  CAH   C  CR16   0  -0.271    3.9305   4.8331   1.8580
 Z90  CAI   C  CR16   0  -0.257    2.8088   5.6262   1.6915
 Z90  CAJ   C  CR16   0  -0.324   -8.7030  -0.4378   0.0077
 Z90  CAK   C  CR16   0  -0.333   -7.1472  -2.0792  -0.7865
 Z90  CAL   C  CR16   0  -0.295    3.8063   3.4535   1.7329
 Z90  CAM   C  CR16   0  -0.382    1.5728   5.0517   1.4134
 Z90  CAN   C  CR16   0  -0.309   -4.0741   1.9176   1.7712
 Z90  CAO   C  CR16   0  -0.293   -3.1750   0.9656  -0.2284
 Z90  CAP   C  CR16   0  -0.295   -3.0252   2.8292   1.8056
 Z90  CAQ   C  CR16   0  -0.270   -2.1368   1.8816  -0.2028
 Z90  CAR   C  CR16   0  -0.273    4.9581  -1.5736  -0.0650
 Z90  CAS   C  CR16   0  -0.306    5.5353  -0.8730  -2.2763
 Z90  CAT   C  CR16   0  -0.277    6.2977  -1.8091   0.2054
 Z90  CAU   C  CR16   0  -0.275    6.8748  -1.1140  -2.0047
 Z90  CAV   C  CH2    0  -0.407   -1.1243  -1.9814  -0.7740
 Z90  CAW   C  CH2    0  -0.429    0.3767  -1.9298  -0.5180
 Z90  CAX   C  CH2    0  -0.570   -1.7355  -3.3604  -0.6024
 Z90  CAY   C  CH2    0  -0.501   -6.3061   0.2547  -0.3628
 Z90  CBA   C  CH2    0  -0.511    2.5051   1.3638   1.2410
 Z90  CBB   C  CH2    0  -0.273    0.9069  -0.5188  -0.7255
 Z90  CBC   C  CH2    0  -0.269    2.6788   1.0156  -0.2399
 Z90  CBD   C  CH2    0  -0.257   -0.8949   3.7835   0.8858
 Z90  CBE   C  CH2    0  -0.327    3.1010  -0.8929  -1.6397
 Z90  OBF   O  O2     0  -0.464    0.2950   3.0275   1.0552
 Z90  CBG   C  C      0   0.441   -3.2425  -3.4618  -0.9119
 Z90  CBH   C  C      0   0.392    8.7488  -1.8449  -0.4597
 Z90  CBI   C  CR6    0   0.120   -7.4096  -0.7671  -0.3881
 Z90  CBJ   C  CR6    0   0.114   -4.1573   0.9638   0.7636
 Z90  CBK   C  CR6    0   0.077   -2.0430   2.8209   0.8234
 Z90  CBL   C  CR6    0   0.074    4.5571  -1.1046  -1.3140
 Z90  CBM   C  CR6    0  -0.114    7.2790  -1.5862  -0.7592
 Z90  CBN   C  CR6    0   0.014    2.5892   2.8490   1.4518
 Z90  CBO   C  CR6    0   0.356    1.4577   3.6686   1.3005
 Z90  NBP   N  NT     0  -0.421    2.3394  -0.3699  -0.5238
 Z90  HAG   H  HCR6   0   0.247   -7.9372  -4.0438  -1.1042
 Z90  HAH   H  HCR6   0   0.248    4.8917   5.2767   2.0810
 Z90  HAI   H  HCR6   0   0.255    2.8815   6.7028   1.7770
 Z90  HAJ   H  HCR6   0   0.242   -8.9240   0.5765   0.3200
 Z90  HAK   H  HCR6   0   0.288   -6.1412  -2.3549  -1.0893
 Z90  HAL   H  HCR6   0   0.246    4.6793   2.8226   1.8563
 Z90  HAM   H  HCR6   0   0.277    0.7156   5.6993   1.2891
 Z90  HAN   H  HCR6   0   0.245   -4.8240   1.9412   2.5532
 Z90  HAO   H  HCR6   0   0.265   -3.2137   0.2121  -1.0066
 Z90  HAP   H  HCR6   0   0.250   -2.9714   3.5486   2.6142
 Z90  HAQ   H  HCR6   0   0.245   -1.3841   1.8515  -0.9819
 Z90  HAR   H  HCR6   0   0.234    4.2103  -1.7418   0.7000
 Z90  HAS   H  HCR6   0   0.238    5.2444  -0.4952  -3.2505
 Z90  HAT   H  HCR6   0   0.237    6.5907  -2.1718   1.1821
 Z90  HAU   H  HCR6   0   0.238    7.6182  -0.9262  -2.7683
 Z90  HAV   H  HCH2   0   0.216   -1.6250  -1.2763  -0.1049
 Z90  HAVA  H  HCH2   0   0.199   -1.3267  -1.6165  -1.7845
 Z90  HAW   H  HCH2   0   0.208    0.6022  -2.2530   0.5029
 Z90  HAWA  H  HCH2   0   0.209    0.8816  -2.6388  -1.1824
 Z90  HAX   H  HCH2   0   0.216   -1.2149  -4.0783  -1.2492
 Z90  HAXA  H  HCH2   0   0.210   -1.5631  -3.7224   0.4170
 Z90  HAY   H  HCH2   0   0.243   -6.7246   1.2510  -0.2019
 Z90  HAYA  H  HCH2   0   0.244   -5.8020   0.2791  -1.3329
 Z90  HBA   H  HCH2   0   0.244    1.5572   0.9709   1.6129
 Z90  HBAA  H  HCH2   0   0.242    3.2948   0.8662   1.8085
 Z90  HBB   H  HCH2   0   0.185    0.6137  -0.1607  -1.7291
 Z90  HBBA  H  HCH2   0   0.236    0.3965   0.1424  -0.0206
 Z90  HBC   H  HCH2   0   0.212    2.0836   1.7040  -0.8608
 Z90  HBCA  H  HCH2   0   0.238    3.7229   1.1924  -0.5074
 Z90  HBD   H  HCH2   0   0.240   -1.0401   4.4743   1.7223
 Z90  HBDA  H  HCH2   0   0.237   -0.8309   4.3819  -0.0304
 Z90  HBE   H  HCH2   0   0.211    3.0214  -0.2526  -2.5348
 Z90  HBEA  H  HCH2   0   0.253    2.6735  -1.8572  -1.9279
 Z90  HAE   H  HCR6   0   0.249  -10.2342  -3.4332  -0.4056
 Z90  CAZ   C  CH2    0  -0.511   -5.2675  -0.0475   0.7269
 Z90  HAF   H  HCR6   0   0.250  -10.7168  -1.1105   0.3097
 Z90  HAZ   H  HCH2   0   0.240   -5.7669  -0.0887   1.6978
 Z90  HAZA  H  HCH2   0   0.265   -4.8470  -1.0366   0.5344

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
 Z90  CBG  OAA   deloc     1.248  0.020  1.248
 Z90  CBH  OAB   deloc     1.247  0.020  1.247
 Z90  OAC  CBG   deloc     1.249  0.020  1.249
 Z90  CBH  OAD   deloc     1.247  0.020  1.247
 Z90  CAF  CAE   aromatic  1.388  0.020  1.388
 Z90  CAE  CAG   aromatic  1.391  0.020  1.391
 Z90  CAE  HAE   single    0.930  0.020  1.080
 Z90  CAJ  CAF   aromatic  1.390  0.020  1.390
 Z90  CAF  HAF   single    0.930  0.020  1.080
 Z90  CAK  CAG   aromatic  1.388  0.020  1.388
 Z90  CAG  HAG   single    0.930  0.020  1.080
 Z90  CAI  CAH   aromatic  1.384  0.020  1.384
 Z90  CAH  CAL   aromatic  1.391  0.020  1.391
 Z90  CAH  HAH   single    0.930  0.020  1.080
 Z90  CAI  CAM   aromatic  1.391  0.020  1.391
 Z90  CAI  HAI   single    0.930  0.020  1.080
 Z90  CAJ  CBI   aromatic  1.392  0.020  1.392
 Z90  CAJ  HAJ   single    0.930  0.020  1.080
 Z90  CBI  CAK   aromatic  1.396  0.020  1.396
 Z90  CAK  HAK   single    0.930  0.020  1.080
 Z90  CAL  CBN   aromatic  1.388  0.020  1.388
 Z90  CAL  HAL   single    0.930  0.020  1.080
 Z90  CAM  CBO   aromatic  1.392  0.020  1.392
 Z90  CAM  HAM   single    0.930  0.020  1.080
 Z90  CAP  CAN   aromatic  1.390  0.020  1.390
 Z90  CAN  CBJ   aromatic  1.390  0.020  1.390
 Z90  CAN  HAN   single    0.930  0.020  1.080
 Z90  CAQ  CAO   aromatic  1.385  0.020  1.385
 Z90  CBJ  CAO   aromatic  1.396  0.020  1.396
 Z90  CAO  HAO   single    0.930  0.020  1.080
 Z90  CAP  CBK   aromatic  1.389  0.020  1.389
 Z90  CAP  HAP   single    0.930  0.020  1.080
 Z90  CBK  CAQ   aromatic  1.394  0.020  1.394
 Z90  CAQ  HAQ   single    0.930  0.020  1.080
 Z90  CBL  CAR   aromatic  1.393  0.020  1.393
 Z90  CAR  CAT   aromatic  1.387  0.020  1.387
 Z90  CAR  HAR   single    0.930  0.020  1.080
 Z90  CBL  CAS   aromatic  1.392  0.020  1.392
 Z90  CAS  CAU   aromatic  1.388  0.020  1.388
 Z90  CAS  HAS   single    0.930  0.020  1.080
 Z90  CAT  CBM   aromatic  1.394  0.020  1.394
 Z90  CAT  HAT   single    0.930  0.020  1.080
 Z90  CAU  CBM   aromatic  1.392  0.020  1.392
 Z90  CAU  HAU   single    0.930  0.020  1.080
 Z90  CAW  CAV   single    1.524  0.020  1.524
 Z90  CAX  CAV   single    1.518  0.020  1.518
 Z90  CAV  HAV   single    0.970  0.020  1.090
 Z90  CAV  HAVA  single    0.970  0.020  1.090
 Z90  CAW  CBB   single    1.522  0.020  1.522
 Z90  CAW  HAW   single    0.970  0.020  1.090
 Z90  CAW  HAWA  single    0.970  0.020  1.090
 Z90  CAX  CBG   single    1.542  0.020  1.542
 Z90  CAX  HAX   single    0.970  0.020  1.090
 Z90  CAX  HAXA  single    0.970  0.020  1.090
 Z90  CAZ  CAY   single    1.535  0.020  1.535
 Z90  CAY  CBI   single    1.504  0.020  1.504
 Z90  CAY  HAY   single    0.970  0.020  1.090
 Z90  CAY  HAYA  single    0.970  0.020  1.090
 Z90  CBJ  CAZ   single    1.502  0.020  1.502
 Z90  CAZ  HAZ   single    0.970  0.020  1.090
 Z90  CAZ  HAZA  single    0.970  0.020  1.090
 Z90  CBN  CBA   single    1.502  0.020  1.502
 Z90  CBA  CBC   single    1.531  0.020  1.531
 Z90  CBA  HBA   single    0.970  0.020  1.090
 Z90  CBA  HBAA  single    0.970  0.020  1.090
 Z90  NBP  CBB   single    1.454  0.020  1.454
 Z90  CBB  HBB   single    0.970  0.020  1.090
 Z90  CBB  HBBA  single    0.970  0.020  1.090
 Z90  CBC  NBP   single    1.454  0.020  1.454
 Z90  CBC  HBC   single    0.970  0.020  1.090
 Z90  CBC  HBCA  single    0.970  0.020  1.090
 Z90  OBF  CBD   single    1.420  0.020  1.420
 Z90  CBD  CBK   single    1.500  0.020  1.500
 Z90  CBD  HBD   single    0.970  0.020  1.090
 Z90  CBD  HBDA  single    0.970  0.020  1.090
 Z90  NBP  CBE   single    1.449  0.020  1.449
 Z90  CBE  CBL   single    1.507  0.020  1.507
 Z90  CBE  HBE   single    0.970  0.020  1.090
 Z90  CBE  HBEA  single    0.970  0.020  1.090
 Z90  CBO  OBF   single    1.350  0.020  1.350
 Z90  CBM  CBH   single    1.522  0.020  1.522
 Z90  CBO  CBN   aromatic  1.405  0.020  1.405

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
 Z90  HAE   CAE  CAG  120.29  3.000
 Z90  HAE   CAE  CAF  120.29  3.000
 Z90  CAG   CAE  CAF  119.43  3.000
 Z90  HAF   CAF  CAJ  119.75  3.000
 Z90  HAF   CAF  CAE  120.18  3.000
 Z90  CAJ   CAF  CAE  120.06  3.000
 Z90  HAG   CAG  CAK  119.62  3.000
 Z90  HAG   CAG  CAE  119.96  3.000
 Z90  CAK   CAG  CAE  120.42  3.000
 Z90  HAH   CAH  CAL  120.31  3.000
 Z90  HAH   CAH  CAI  120.66  3.000
 Z90  CAL   CAH  CAI  119.03  3.000
 Z90  HAI   CAI  CAM  119.09  3.000
 Z90  HAI   CAI  CAH  120.41  3.000
 Z90  CAM   CAI  CAH  120.50  3.000
 Z90  HAJ   CAJ  CBI  119.51  3.000
 Z90  HAJ   CAJ  CAF  119.52  3.000
 Z90  CBI   CAJ  CAF  120.97  3.000
 Z90  HAK   CAK  CBI  119.49  3.000
 Z90  HAK   CAK  CAG  119.96  3.000
 Z90  CBI   CAK  CAG  120.56  3.000
 Z90  HAL   CAL  CBN  118.41  3.000
 Z90  HAL   CAL  CAH  119.67  3.000
 Z90  CBN   CAL  CAH  121.91  3.000
 Z90  HAM   CAM  CBO  121.33  3.000
 Z90  HAM   CAM  CAI  118.68  3.000
 Z90  CBO   CAM  CAI  119.99  3.000
 Z90  HAN   CAN  CBJ  119.78  3.000
 Z90  HAN   CAN  CAP  119.34  3.000
 Z90  CBJ   CAN  CAP  120.87  3.000
 Z90  HAO   CAO  CBJ  118.95  3.000
 Z90  HAO   CAO  CAQ  120.00  3.000
 Z90  CBJ   CAO  CAQ  121.01  3.000
 Z90  HAP   CAP  CBK  119.77  3.000
 Z90  HAP   CAP  CAN  119.43  3.000
 Z90  CBK   CAP  CAN  120.80  3.000
 Z90  HAQ   CAQ  CBK  120.07  3.000
 Z90  HAQ   CAQ  CAO  119.28  3.000
 Z90  CBK   CAQ  CAO  120.64  3.000
 Z90  HAR   CAR  CBL  119.13  3.000
 Z90  HAR   CAR  CAT  120.19  3.000
 Z90  CBL   CAR  CAT  120.67  3.000
 Z90  HAS   CAS  CBL  119.37  3.000
 Z90  HAS   CAS  CAU  119.68  3.000
 Z90  CBL   CAS  CAU  120.95  3.000
 Z90  HAT   CAT  CBM  119.18  3.000
 Z90  HAT   CAT  CAR  119.63  3.000
 Z90  CBM   CAT  CAR  121.19  3.000
 Z90  HAU   CAU  CBM  119.40  3.000
 Z90  HAU   CAU  CAS  119.66  3.000
 Z90  CBM   CAU  CAS  120.95  3.000
 Z90  HAVA  CAV  HAV  105.40  3.000
 Z90  HAVA  CAV  CAX  109.46  3.000
 Z90  HAV   CAV  CAX  109.41  3.000
 Z90  HAVA  CAV  CAW  109.05  3.000
 Z90  HAV   CAV  CAW  109.06  3.000
 Z90  CAX   CAV  CAW  114.10  3.000
 Z90  HAWA  CAW  HAW  106.25  3.000
 Z90  HAWA  CAW  CBB  110.92  3.000
 Z90  HAW   CAW  CBB  109.23  3.000
 Z90  HAWA  CAW  CAV  109.29  3.000
 Z90  HAW   CAW  CAV  110.47  3.000
 Z90  CBB   CAW  CAV  110.60  3.000
 Z90  HAXA  CAX  HAX  104.93  3.000
 Z90  HAXA  CAX  CBG  108.59  3.000
 Z90  HAX   CAX  CBG  107.59  3.000
 Z90  HAXA  CAX  CAV  110.00  3.000
 Z90  HAX   CAX  CAV  109.67  3.000
 Z90  CBG   CAX  CAV  115.50  3.000
 Z90  HAYA  CAY  HAY  106.67  3.000
 Z90  HAYA  CAY  CBI  109.78  3.000
 Z90  HAY   CAY  CBI  109.94  3.000
 Z90  HAYA  CAY  CAZ  108.79  3.000
 Z90  HAY   CAY  CAZ  109.51  3.000
 Z90  CBI   CAY  CAZ  112.00  3.000
 Z90  HBAA  CBA  HBA  106.67  3.000
 Z90  HBAA  CBA  CBN  109.69  3.000
 Z90  HBA   CBA  CBN  110.90  3.000
 Z90  HBAA  CBA  CBC  108.48  3.000
 Z90  HBA   CBA  CBC  110.26  3.000
 Z90  CBN   CBA  CBC  110.74  3.000
 Z90  HBBA  CBB  HBB  105.41  3.000
 Z90  HBBA  CBB  NBP  107.97  3.000
 Z90  HBB   CBB  NBP  110.74  3.000
 Z90  HBBA  CBB  CAW  108.08  3.000
 Z90  HBB   CBB  CAW  109.38  3.000
 Z90  NBP   CBB  CAW  114.79  3.000
 Z90  HBCA  CBC  HBC  106.10  3.000
 Z90  HBCA  CBC  NBP  109.24  3.000
 Z90  HBC   CBC  NBP  111.05  3.000
 Z90  HBCA  CBC  CBA  107.97  3.000
 Z90  HBC   CBC  CBA  109.98  3.000
 Z90  NBP   CBC  CBA  112.27  3.000
 Z90  HBDA  CBD  HBD  107.58  3.000
 Z90  HBDA  CBD  CBK  111.13  3.000
 Z90  HBD   CBD  CBK  109.60  3.000
 Z90  HBDA  CBD  OBF  109.96  3.000
 Z90  HBD   CBD  OBF  110.86  3.000
 Z90  CBK   CBD  OBF  107.74  3.000
 Z90  HBEA  CBE  HBE  105.65  3.000
 Z90  HBEA  CBE  NBP  108.41  3.000
 Z90  HBE   CBE  NBP  112.17  3.000
 Z90  HBEA  CBE  CBL  108.11  3.000
 Z90  HBE   CBE  CBL  109.06  3.000
 Z90  NBP   CBE  CBL  113.09  3.000
 Z90  CBO   OBF  CBD  119.37  3.000
 Z90  CAX   CBG  OAC  117.64  3.000
 Z90  CAX   CBG  OAA  116.03  3.000
 Z90  OAC   CBG  OAA  126.32  3.000
 Z90  CBM   CBH  OAD  116.67  3.000
 Z90  CBM   CBH  OAB  116.71  3.000
 Z90  OAD   CBH  OAB  126.62  3.000
 Z90  CAY   CBI  CAK  120.35  3.000
 Z90  CAY   CBI  CAJ  121.08  3.000
 Z90  CAK   CBI  CAJ  118.56  3.000
 Z90  CAZ   CBJ  CAO  120.23  3.000
 Z90  CAZ   CBJ  CAN  121.59  3.000
 Z90  CAO   CBJ  CAN  118.17  3.000
 Z90  CBD   CBK  CAQ  120.97  3.000
 Z90  CBD   CBK  CAP  120.54  3.000
 Z90  CAQ   CBK  CAP  118.48  3.000
 Z90  CBE   CBL  CAS  120.42  3.000
 Z90  CBE   CBL  CAR  121.28  3.000
 Z90  CAS   CBL  CAR  118.27  3.000
 Z90  CBH   CBM  CAU  120.93  3.000
 Z90  CBH   CBM  CAT  121.09  3.000
 Z90  CAU   CBM  CAT  117.97  3.000
 Z90  CBO   CBN  CBA  121.09  3.000
 Z90  CBO   CBN  CAL  118.29  3.000
 Z90  CBA   CBN  CAL  120.54  3.000
 Z90  CBN   CBO  OBF  115.85  3.000
 Z90  CBN   CBO  CAM  120.27  3.000
 Z90  OBF   CBO  CAM  123.89  3.000
 Z90  CBE   NBP  CBC  111.81  3.000
 Z90  CBE   NBP  CBB  111.96  3.000
 Z90  CBC   NBP  CBB  110.77  3.000
 Z90  HAZA  CAZ  HAZ  107.37  3.000
 Z90  HAZA  CAZ  CBJ  109.24  3.000
 Z90  HAZ   CAZ  CBJ  109.97  3.000
 Z90  HAZA  CAZ  CAY  108.28  3.000
 Z90  HAZ   CAZ  CAY  109.20  3.000
 Z90  CBJ   CAZ  CAY  112.63  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
 Z90  CONST_01  CBI  CAJ  CAF  CAE     0.00   0.0  0
 Z90  CONST_02  CBI  CAK  CAG  CAE     0.00   0.0  0
 Z90  CONST_03  CAK  CAG  CAE  CAF     0.00   0.0  0
 Z90  CONST_04  CAK  CBI  CAJ  CAF     0.00   0.0  0
 Z90  CONST_05  CAJ  CAF  CAE  CAG     0.00   0.0  0
 Z90  CONST_06  CAJ  CBI  CAK  CAG     0.00   0.0  0
 Z90  CONST_07  CBO  CAM  CAI  CAH     0.00   0.0  0
 Z90  CONST_08  CBO  CBN  CAL  CAH     0.00   0.0  0
 Z90  CONST_09  CBN  CAL  CAH  CAI     0.00   0.0  0
 Z90  CONST_10  CBN  CBO  CAM  CAI     0.00   0.0  0
 Z90  CONST_11  CAM  CAI  CAH  CAL     0.00   0.0  0
 Z90  CONST_12  CAM  CBO  CBN  CAL     0.00   0.0  0
 Z90  CONST_13  CAQ  CBK  CAP  CAN     0.00   0.0  0
 Z90  CONST_14  CAQ  CAO  CBJ  CAN     0.00   0.0  0
 Z90  CONST_15  CAP  CBK  CAQ  CAO     0.00   0.0  0
 Z90  CONST_16  CAP  CAN  CBJ  CAO     0.00   0.0  0
 Z90  CONST_17  CAU  CAS  CBL  CAR     0.00   0.0  0
 Z90  CONST_18  CAU  CBM  CAT  CAR     0.00   0.0  0
 Z90  CONST_19  CAT  CAR  CBL  CAS     0.00   0.0  0
 Z90  CONST_20  CAT  CBM  CAU  CAS     0.00   0.0  0
 Z90  CONST_21  CBK  CAP  CAN  CBJ     0.00   0.0  0
 Z90  CONST_22  CBK  CAQ  CAO  CBJ     0.00   0.0  0
 Z90  CONST_23  CBM  CAT  CAR  CBL     0.00   0.0  0
 Z90  CONST_24  CBM  CAU  CAS  CBL     0.00   0.0  0
 Z90  CONST_25  CAY  CBI  CAJ  CAF   180.00   0.0  0
 Z90  CONST_26  CAY  CBI  CAK  CAG   180.00   0.0  0
 Z90  CONST_27  CBA  CBN  CAL  CAH   180.00   0.0  0
 Z90  CONST_28  OBF  CBO  CAM  CAI   180.00   0.0  0
 Z90  CONST_29  OBF  CBO  CBN  CAL   180.00   0.0  0
 Z90  CONST_30  CBA  CBN  CBO  CAM   180.00   0.0  0
 Z90  CONST_31  CBD  CBK  CAP  CAN   180.00   0.0  0
 Z90  CONST_32  CBD  CBK  CAQ  CAO   180.00   0.0  0
 Z90  CONST_33  CAZ  CBJ  CAN  CAP   180.00   0.0  0
 Z90  CONST_34  CAZ  CBJ  CAO  CAQ   180.00   0.0  0
 Z90  CONST_35  CBH  CBM  CAT  CAR   180.00   0.0  0
 Z90  CONST_36  CBH  CBM  CAU  CAS   180.00   0.0  0
 Z90  CONST_37  CBE  CBL  CAR  CAT   180.00   0.0  0
 Z90  CONST_38  CBE  CBL  CAS  CAU   180.00   0.0  0
 Z90  CONST_39  HAJ  CAJ  CAF  CAE   180.00   0.0  0
 Z90  CONST_40  HAK  CAK  CAG  CAE   180.00   0.0  0
 Z90  CONST_41  HAG  CAG  CAE  CAF   180.00   0.0  0
 Z90  CONST_42  HAF  CAF  CAE  CAG   180.00   0.0  0
 Z90  CONST_43  HAM  CAM  CAI  CAH   180.00   0.0  0
 Z90  CONST_44  HAL  CAL  CAH  CAI   180.00   0.0  0
 Z90  CONST_45  HAE  CAE  CAF  CAJ   180.00   0.0  0
 Z90  CONST_46  HAI  CAI  CAH  CAL   180.00   0.0  0
 Z90  CONST_47  HAH  CAH  CAI  CAM   180.00   0.0  0
 Z90  CONST_48  HAO  CAO  CBJ  CAN   180.00   0.0  0
 Z90  CONST_49  HAN  CAN  CBJ  CAO   180.00   0.0  0
 Z90  CONST_50  HAQ  CAQ  CBK  CAP   180.00   0.0  0
 Z90  CONST_51  HAP  CAP  CBK  CAQ   180.00   0.0  0
 Z90  CONST_52  HAS  CAS  CBL  CAR   180.00   0.0  0
 Z90  CONST_53  HAR  CAR  CBL  CAS   180.00   0.0  0
 Z90  CONST_54  HAU  CAU  CBM  CAT   180.00   0.0  0
 Z90  CONST_55  HAT  CAT  CBM  CAU   180.00   0.0  0
 Z90  Var_01    CAT  CBM  CBH  OAB    -0.12  30.0  3
 Z90  Var_02    CAZ  CAY  CBI  CAJ   110.64  30.0  2
 Z90  Var_03    CBC  CBA  CBN  CAL   -91.11  30.0  2
 Z90  Var_04    CAY  CAZ  CBJ  CAN   106.12  30.0  2
 Z90  Var_05    OBF  CBD  CBK  CAP   115.77  30.0  2
 Z90  Var_06    NBP  CBE  CBL  CAR    37.79  30.0  3
 Z90  Var_07    CBN  CBO  OBF  CBD  -179.82  30.0  2
 Z90  Var_08    CBJ  CAZ  CAY  CBI   179.92  30.0  1
 Z90  Var_09    CBL  CBE  NBP  CBB  -164.14  30.0  3
 Z90  Var_10    NBP  CBC  CBA  CBN  -168.45  30.0  3
 Z90  Var_11    CAV  CAX  CBG  OAA  -169.04  30.0  3
 Z90  Var_12    NBP  CBB  CAW  CAV  -179.11  30.0  3
 Z90  Var_13    CBG  CAX  CAV  CAW  -177.51  30.0  1
 Z90  Var_14    CBC  NBP  CBB  CAW  -158.43  30.0  1
 Z90  Var_15    CBB  CAW  CAV  CAX   179.41  30.0  1
 Z90  Var_16    CBB  NBP  CBC  CBA    84.12  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
 Z90  plan-1  CAE  0.020
 Z90  plan-1  CAF  0.020
 Z90  plan-1  CAG  0.020
 Z90  plan-1  CAJ  0.020
 Z90  plan-1  CAK  0.020
 Z90  plan-1  CAY  0.020
 Z90  plan-1  CBI  0.020
 Z90  plan-1  HAG  0.020
 Z90  plan-1  HAJ  0.020
 Z90  plan-1  HAK  0.020
 Z90  plan-1  HAE  0.020
 Z90  plan-1  HAF  0.020
 Z90  plan-2  CAH  0.020
 Z90  plan-2  CAI  0.020
 Z90  plan-2  CAL  0.020
 Z90  plan-2  CAM  0.020
 Z90  plan-2  CBA  0.020
 Z90  plan-2  OBF  0.020
 Z90  plan-2  CBN  0.020
 Z90  plan-2  CBO  0.020
 Z90  plan-2  HAH  0.020
 Z90  plan-2  HAI  0.020
 Z90  plan-2  HAL  0.020
 Z90  plan-2  HAM  0.020
 Z90  plan-3  CAN  0.020
 Z90  plan-3  CAO  0.020
 Z90  plan-3  CAP  0.020
 Z90  plan-3  CAQ  0.020
 Z90  plan-3  CBD  0.020
 Z90  plan-3  CBJ  0.020
 Z90  plan-3  CBK  0.020
 Z90  plan-3  HAN  0.020
 Z90  plan-3  HAO  0.020
 Z90  plan-3  HAP  0.020
 Z90  plan-3  HAQ  0.020
 Z90  plan-3  CAZ  0.020
 Z90  plan-4  CAR  0.020
 Z90  plan-4  CAS  0.020
 Z90  plan-4  CAT  0.020
 Z90  plan-4  CAU  0.020
 Z90  plan-4  CBE  0.020
 Z90  plan-4  CBH  0.020
 Z90  plan-4  CBL  0.020
 Z90  plan-4  CBM  0.020
 Z90  plan-4  HAR  0.020
 Z90  plan-4  HAS  0.020
 Z90  plan-4  HAT  0.020
 Z90  plan-4  HAU  0.020
 Z90  plan-5  OAA  0.020
 Z90  plan-5  OAC  0.020
 Z90  plan-5  CAX  0.020
 Z90  plan-5  CBG  0.020
 Z90  plan-6  OAB  0.020
 Z90  plan-6  OAD  0.020
 Z90  plan-6  CBH  0.020
 Z90  plan-6  CBM  0.020

