# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 08:49:46 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-[(4'-cyano-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}biphenyl-4-yl)oxy]-N-methylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N
#
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
 ZVZ  ZVZ  2-[(4'-cyano-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}biphenyl-4-yl)oxy]-N-methylacetamide  ligand  60  33  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZVZ
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
 ZVZ  OAC   O  O     0  -0.483   6.8469   2.1651   0.6009
 ZVZ  CAY   C  C     0   0.510   7.0664   1.1502  -0.0384
 ZVZ  NAW   N  NH1   0  -0.625   8.2776   0.8049  -0.4870
 ZVZ  CAA   C  CH3   0  -0.513   9.4417   1.6364  -0.2861
 ZVZ  CAT   C  CH2   0  -0.299   5.9581   0.1885  -0.4379
 ZVZ  OAX   O  O2    0  -0.464   4.9013   0.3707   0.4664
 ZVZ  CBA   C  CR6   0   0.402   3.7288  -0.2479   0.2253
 ZVZ  CAK   C  CR16  0  -0.382   3.5002  -1.1368  -0.8171
 ZVZ  CAN   C  CR16  0  -0.273   2.2357  -1.6955  -0.9596
 ZVZ  CAO   C  CR16  0  -0.412   2.6862   0.0633   1.0988
 ZVZ  CBC   C  CR6   0   0.111   1.4310  -0.5020   0.9614
 ZVZ  CBE   C  CR6   0   0.024   1.1935  -1.4062  -0.0878
 ZVZ  CBB   C  CR6   0   0.103  -0.1223  -2.0471  -0.3079
 ZVZ  CAM   C  CR16  0  -0.282  -0.7729  -1.8940  -1.5320
 ZVZ  CAJ   C  CR16  0  -0.229  -1.9990  -2.4872  -1.7666
 ZVZ  CAZ   C  CR6   0  -0.013  -2.5899  -3.2608  -0.7685
 ZVZ  CAD   C  CSP   0   0.048  -3.8597  -3.8668  -0.9972
 ZVZ  NAB   N  NS    0  -0.258  -4.8881  -4.3543  -1.1818
 ZVZ  CAI   C  CR16  0  -0.226  -1.9367  -3.4494   0.4509
 ZVZ  CAL   C  CR16  0  -0.288  -0.7114  -2.8512   0.6684
 ZVZ  CAU   C  CH2   0  -0.367   0.3393  -0.0917   1.9206
 ZVZ  NBF   N  NT    0  -0.407  -0.8729   0.2556   1.2232
 ZVZ  CAP   C  CH2   0  -0.280  -2.0571   0.2275   2.0455
 ZVZ  CAR   C  CH2   0  -0.296  -3.2944   0.3794   1.1840
 ZVZ  NBG   N  NT    0  -0.508  -3.2209   1.5914   0.3853
 ZVZ  CAS   C  CH2   0  -0.299  -1.9992   1.7003  -0.3861
 ZVZ  CAQ   C  CH2   0  -0.271  -0.7814   1.4982   0.4973
 ZVZ  CBD   C  CR6   0   0.539  -4.3730   2.2178  -0.0149
 ZVZ  NAV   N  N     0  -0.477  -5.4863   1.9256   0.6608
 ZVZ  CAG   C  CR16  0  -0.063  -6.6196   2.5412   0.3508
 ZVZ  CAE   C  CR16  0  -0.369  -6.7414   3.4842  -0.6518
 ZVZ  CAF   C  CR16  0  -0.149  -5.5900   3.7796  -1.3754
 ZVZ  CAH   C  CR16  0  -0.416  -4.4008   3.1511  -1.0735
 ZVZ  HAW   H  HNH1  0   0.409   8.3940  -0.0653  -0.9793
 ZVZ  HAT1  H  HCH2  0   0.266   5.6520   0.4252  -1.4650
 ZVZ  HAT2  H  HCH2  0   0.256   6.3197  -0.8462  -0.4347
 ZVZ  HAA1  H  HCH3  0   0.241   9.2922   2.6375  -0.6906
 ZVZ  HAA2  H  HCH3  0   0.240   9.6953   1.7274   0.7706
 ZVZ  HAA3  H  HCH3  0   0.253  10.2815   1.1808  -0.8019
 ZVZ  HAK   H  HCR6  0   0.281   4.2747  -1.4092  -1.5210
 ZVZ  HAO   H  HCR6  0   0.261   2.8644   0.7826   1.8901
 ZVZ  HAN   H  HCR6  0   0.258   2.0694  -2.3935  -1.7710
 ZVZ  HAU1  H  HCH2  0   0.256   0.1204  -0.9185   2.6021
 ZVZ  HAU2  H  HCH2  0   0.229   0.7141   0.7265   2.5565
 ZVZ  HAM   H  HCR6  0   0.262  -0.3251  -1.2803  -2.3030
 ZVZ  HAL   H  HCR6  0   0.264  -0.2080  -3.0176   1.6118
 ZVZ  HAJ   H  HCR6  0   0.277  -2.4984  -2.3492  -2.7159
 ZVZ  HAI   H  HCR6  0   0.277  -2.3861  -4.0656   1.2179
 ZVZ  HAP1  H  HCH2  0   0.237  -2.1126  -0.7341   2.5613
 ZVZ  HAP2  H  HCH2  0   0.198  -2.0481   1.0141   2.8206
 ZVZ  HAQ1  H  HCH2  0   0.198  -0.6779   2.3623   1.1776
 ZVZ  HAQ2  H  HCH2  0   0.245   0.1033   1.4829  -0.1428
 ZVZ  HAR1  H  HCH2  0   0.221  -3.3829  -0.5001   0.5305
 ZVZ  HAR2  H  HCH2  0   0.261  -4.1772   0.4164   1.8148
 ZVZ  HAS1  H  HCH2  0   0.226  -1.9871   0.9649  -1.2021
 ZVZ  HAS2  H  HCH2  0   0.254  -1.9185   2.6890  -0.8319
 ZVZ  HAH   H  HCR6  0   0.267  -3.5218   3.3818  -1.6560
 ZVZ  HAG   H  HCR6  0   0.253  -7.4849   2.2604   0.9429
 ZVZ  HAE   H  HCR6  0   0.257  -7.6897   3.9579  -0.8618
 ZVZ  HAF   H  HCR6  0   0.266  -5.6179   4.4979  -2.1848

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
 ZVZ  OAC  CAY   double    1.219  0.020  1.219
 ZVZ  CAY  NAW   single    1.337  0.020  1.337
 ZVZ  CAY  CAT   single    1.521  0.020  1.521
 ZVZ  NAW  CAA   single    1.445  0.020  1.445
 ZVZ  CAT  OAX   single    1.403  0.020  1.403
 ZVZ  OAX  CBA   single    1.347  0.020  1.347
 ZVZ  CBA  CAK   aromatic  1.389  0.020  1.389
 ZVZ  CBA  CAO   aromatic  1.395  0.020  1.395
 ZVZ  CAK  CAN   aromatic  1.390  0.020  1.390
 ZVZ  CAN  CBE   aromatic  1.389  0.020  1.389
 ZVZ  CAO  CBC   aromatic  1.383  0.020  1.383
 ZVZ  CBC  CBE   aromatic  1.405  0.020  1.405
 ZVZ  CBC  CAU   single    1.510  0.020  1.510
 ZVZ  CBE  CBB   single    1.480  0.020  1.480
 ZVZ  CBB  CAM   aromatic  1.395  0.020  1.395
 ZVZ  CBB  CAL   aromatic  1.395  0.020  1.395
 ZVZ  CAM  CAJ   aromatic  1.382  0.020  1.382
 ZVZ  CAJ  CAZ   aromatic  1.394  0.020  1.394
 ZVZ  CAZ  CAD   single    1.425  0.020  1.425
 ZVZ  CAZ  CAI   aromatic  1.396  0.020  1.396
 ZVZ  CAD  NAB   triple    1.153  0.020  1.153
 ZVZ  CAI  CAL   aromatic  1.381  0.020  1.381
 ZVZ  CAU  NBF   single    1.441  0.020  1.441
 ZVZ  NBF  CAP   single    1.442  0.020  1.442
 ZVZ  NBF  CAQ   single    1.442  0.020  1.442
 ZVZ  CAP  CAR   single    1.515  0.020  1.515
 ZVZ  CAR  NBG   single    1.453  0.020  1.453
 ZVZ  NBG  CAS   single    1.449  0.020  1.449
 ZVZ  NBG  CBD   single    1.371  0.020  1.371
 ZVZ  CAS  CAQ   single    1.518  0.020  1.518
 ZVZ  CBD  NAV   aromatic  1.335  0.020  1.335
 ZVZ  CBD  CAH   aromatic  1.412  0.020  1.412
 ZVZ  NAV  CAG   aromatic  1.326  0.020  1.326
 ZVZ  CAG  CAE   aromatic  1.382  0.020  1.382
 ZVZ  CAE  CAF   aromatic  1.392  0.020  1.392
 ZVZ  CAF  CAH   aromatic  1.379  0.020  1.379
 ZVZ  NAW  HAW   single    0.860  0.020  1.020
 ZVZ  CAT  HAT1  single    0.970  0.020  1.090
 ZVZ  CAT  HAT2  single    0.970  0.020  1.090
 ZVZ  CAA  HAA1  single    0.970  0.020  1.090
 ZVZ  CAA  HAA2  single    0.970  0.020  1.090
 ZVZ  CAA  HAA3  single    0.970  0.020  1.090
 ZVZ  CAK  HAK   single    0.930  0.020  1.080
 ZVZ  CAO  HAO   single    0.930  0.020  1.080
 ZVZ  CAN  HAN   single    0.930  0.020  1.080
 ZVZ  CAU  HAU1  single    0.970  0.020  1.090
 ZVZ  CAU  HAU2  single    0.970  0.020  1.090
 ZVZ  CAM  HAM   single    0.930  0.020  1.080
 ZVZ  CAL  HAL   single    0.930  0.020  1.080
 ZVZ  CAJ  HAJ   single    0.930  0.020  1.080
 ZVZ  CAI  HAI   single    0.930  0.020  1.080
 ZVZ  CAP  HAP1  single    0.970  0.020  1.090
 ZVZ  CAP  HAP2  single    0.970  0.020  1.090
 ZVZ  CAQ  HAQ1  single    0.970  0.020  1.090
 ZVZ  CAQ  HAQ2  single    0.970  0.020  1.090
 ZVZ  CAR  HAR1  single    0.970  0.020  1.090
 ZVZ  CAR  HAR2  single    0.970  0.020  1.090
 ZVZ  CAS  HAS1  single    0.970  0.020  1.090
 ZVZ  CAS  HAS2  single    0.970  0.020  1.090
 ZVZ  CAH  HAH   single    0.930  0.020  1.080
 ZVZ  CAG  HAG   single    0.930  0.020  1.080
 ZVZ  CAE  HAE   single    0.930  0.020  1.080
 ZVZ  CAF  HAF   single    0.930  0.020  1.080

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
 ZVZ  CAT   CAY  NAW   114.13  3.000
 ZVZ  CAT   CAY  OAC   122.20  3.000
 ZVZ  NAW   CAY  OAC   123.64  3.000
 ZVZ  HAW   NAW  CAA   118.19  3.000
 ZVZ  HAW   NAW  CAY   119.48  3.000
 ZVZ  CAA   NAW  CAY   122.33  3.000
 ZVZ  HAA3  CAA  HAA2  108.40  3.000
 ZVZ  HAA3  CAA  HAA1  108.37  3.000
 ZVZ  HAA2  CAA  HAA1  108.35  3.000
 ZVZ  HAA3  CAA  NAW   108.40  3.000
 ZVZ  HAA2  CAA  NAW   111.73  3.000
 ZVZ  HAA1  CAA  NAW   111.50  3.000
 ZVZ  HAT2  CAT  HAT1  107.35  3.000
 ZVZ  HAT2  CAT  OAX   111.67  3.000
 ZVZ  HAT1  CAT  OAX   111.42  3.000
 ZVZ  HAT2  CAT  CAY   110.84  3.000
 ZVZ  HAT1  CAT  CAY   108.22  3.000
 ZVZ  OAX   CAT  CAY   107.31  3.000
 ZVZ  CBA   OAX  CAT   118.72  3.000
 ZVZ  CAO   CBA  CAK   119.31  3.000
 ZVZ  CAO   CBA  OAX   115.84  3.000
 ZVZ  CAK   CBA  OAX   124.85  3.000
 ZVZ  HAK   CAK  CAN   118.92  3.000
 ZVZ  HAK   CAK  CBA   122.13  3.000
 ZVZ  CAN   CAK  CBA   118.95  3.000
 ZVZ  HAN   CAN  CBE   119.28  3.000
 ZVZ  HAN   CAN  CAK   118.40  3.000
 ZVZ  CBE   CAN  CAK   122.31  3.000
 ZVZ  HAO   CAO  CBC   119.52  3.000
 ZVZ  HAO   CAO  CBA   118.82  3.000
 ZVZ  CBC   CAO  CBA   121.64  3.000
 ZVZ  CAU   CBC  CBE   121.80  3.000
 ZVZ  CAU   CBC  CAO   118.80  3.000
 ZVZ  CBE   CBC  CAO   119.37  3.000
 ZVZ  CBB   CBE  CBC   122.68  3.000
 ZVZ  CBB   CBE  CAN   118.91  3.000
 ZVZ  CBC   CBE  CAN   118.41  3.000
 ZVZ  CAL   CBB  CAM   118.72  3.000
 ZVZ  CAL   CBB  CBE   121.39  3.000
 ZVZ  CAM   CBB  CBE   119.84  3.000
 ZVZ  HAM   CAM  CAJ   119.30  3.000
 ZVZ  HAM   CAM  CBB   119.64  3.000
 ZVZ  CAJ   CAM  CBB   121.04  3.000
 ZVZ  HAJ   CAJ  CAZ   120.23  3.000
 ZVZ  HAJ   CAJ  CAM   120.26  3.000
 ZVZ  CAZ   CAJ  CAM   119.51  3.000
 ZVZ  CAI   CAZ  CAD   119.97  3.000
 ZVZ  CAI   CAZ  CAJ   120.13  3.000
 ZVZ  CAD   CAZ  CAJ   119.91  3.000
 ZVZ  NAB   CAD  CAZ   180.00  3.000
 ZVZ  HAI   CAI  CAL   120.25  3.000
 ZVZ  HAI   CAI  CAZ   120.13  3.000
 ZVZ  CAL   CAI  CAZ   119.62  3.000
 ZVZ  HAL   CAL  CAI   118.92  3.000
 ZVZ  HAL   CAL  CBB   120.15  3.000
 ZVZ  CAI   CAL  CBB   120.94  3.000
 ZVZ  HAU2  CAU  HAU1  105.65  3.000
 ZVZ  HAU2  CAU  NBF   112.74  3.000
 ZVZ  HAU1  CAU  NBF   108.38  3.000
 ZVZ  HAU2  CAU  CBC   108.81  3.000
 ZVZ  HAU1  CAU  CBC   109.58  3.000
 ZVZ  NBF   CAU  CBC   111.49  3.000
 ZVZ  CAQ   NBF  CAP   110.86  3.000
 ZVZ  CAQ   NBF  CAU   113.45  3.000
 ZVZ  CAP   NBF  CAU   114.22  3.000
 ZVZ  HAP2  CAP  HAP1  107.21  3.000
 ZVZ  HAP2  CAP  CAR   109.53  3.000
 ZVZ  HAP1  CAP  CAR   108.37  3.000
 ZVZ  HAP2  CAP  NBF   112.31  3.000
 ZVZ  HAP1  CAP  NBF   109.16  3.000
 ZVZ  CAR   CAP  NBF   110.15  3.000
 ZVZ  HAR2  CAR  HAR1  107.89  3.000
 ZVZ  HAR2  CAR  NBG   109.39  3.000
 ZVZ  HAR1  CAR  NBG   110.15  3.000
 ZVZ  HAR2  CAR  CAP   109.70  3.000
 ZVZ  HAR1  CAR  CAP   108.87  3.000
 ZVZ  NBG   CAR  CAP   110.78  3.000
 ZVZ  CBD   NBG  CAS   121.25  3.000
 ZVZ  CBD   NBG  CAR   119.93  3.000
 ZVZ  CAS   NBG  CAR   113.44  3.000
 ZVZ  HAS2  CAS  HAS1  107.65  3.000
 ZVZ  HAS2  CAS  CAQ   107.46  3.000
 ZVZ  HAS1  CAS  CAQ   109.53  3.000
 ZVZ  HAS2  CAS  NBG   110.43  3.000
 ZVZ  HAS1  CAS  NBG   110.76  3.000
 ZVZ  CAQ   CAS  NBG   110.89  3.000
 ZVZ  HAQ2  CAQ  HAQ1  107.22  3.000
 ZVZ  HAQ2  CAQ  CAS   108.10  3.000
 ZVZ  HAQ1  CAQ  CAS   109.23  3.000
 ZVZ  HAQ2  CAQ  NBF   109.54  3.000
 ZVZ  HAQ1  CAQ  NBF   111.71  3.000
 ZVZ  CAS   CAQ  NBF   110.90  3.000
 ZVZ  CAH   CBD  NAV   120.53  3.000
 ZVZ  CAH   CBD  NBG   122.51  3.000
 ZVZ  NAV   CBD  NBG   116.95  3.000
 ZVZ  CAG   NAV  CBD   119.52  3.000
 ZVZ  HAG   CAG  CAE   120.14  3.000
 ZVZ  HAG   CAG  NAV   115.69  3.000
 ZVZ  CAE   CAG  NAV   124.17  3.000
 ZVZ  HAE   CAE  CAF   122.14  3.000
 ZVZ  HAE   CAE  CAG   121.17  3.000
 ZVZ  CAF   CAE  CAG   116.69  3.000
 ZVZ  HAF   CAF  CAH   119.24  3.000
 ZVZ  HAF   CAF  CAE   120.55  3.000
 ZVZ  CAH   CAF  CAE   120.21  3.000
 ZVZ  HAH   CAH  CAF   119.13  3.000
 ZVZ  HAH   CAH  CBD   122.01  3.000
 ZVZ  CAF   CAH  CBD   118.86  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
 ZVZ  CONST_01  CBE   CAN  CAK  CBA    0.00   0.0  0
 ZVZ  CONST_02  CBE   CBC  CAO  CBA    0.00   0.0  0
 ZVZ  CONST_03  CBC   CAO  CBA  CAK    0.00   0.0  0
 ZVZ  CONST_04  CBC   CBE  CAN  CAK    0.00   0.0  0
 ZVZ  CONST_05  CBB   CBE  CAN  CAK  180.00   0.0  0
 ZVZ  CONST_06  CAO   CBA  CAK  CAN    0.00   0.0  0
 ZVZ  CONST_07  CAO   CBC  CBE  CAN    0.00   0.0  0
 ZVZ  CONST_10  CBB   CBE  CBC  CAO  180.00   0.0  0
 ZVZ  CONST_13  CAJ   CAM  CBB  CBE  180.00   0.0  0
 ZVZ  CONST_14  CAI   CAL  CBB  CBE  180.00   0.0  0
 ZVZ  CONST_15  CAZ   CAJ  CAM  CBB    0.00   0.0  0
 ZVZ  CONST_16  CAZ   CAI  CAL  CBB    0.00   0.0  0
 ZVZ  CONST_17  CAI   CAL  CBB  CAM    0.00   0.0  0
 ZVZ  CONST_18  CAI   CAZ  CAJ  CAM    0.00   0.0  0
 ZVZ  CONST_19  CAL   CBB  CAM  CAJ    0.00   0.0  0
 ZVZ  CONST_20  CAL   CAI  CAZ  CAJ    0.00   0.0  0
 ZVZ  CONST_21  CAE   CAG  NAV  CBD    0.00   0.0  0
 ZVZ  CONST_22  CAE   CAF  CAH  CBD    0.00   0.0  0
 ZVZ  CONST_23  CAF   CAH  CBD  NAV    0.00   0.0  0
 ZVZ  CONST_24  CAF   CAE  CAG  NAV    0.00   0.0  0
 ZVZ  CONST_25  CAH   CBD  NAV  CAG    0.00   0.0  0
 ZVZ  CONST_26  CAH   CAF  CAE  CAG    0.00   0.0  0
 ZVZ  CONST_27  CAG   NAV  CBD  NBG  180.00   0.0  0
 ZVZ  CONST_28  CAF   CAH  CBD  NBG  180.00   0.0  0
 ZVZ  CONST_29  CAN   CAK  CBA  OAX  180.00   0.0  0
 ZVZ  CONST_30  CBC   CAO  CBA  OAX  180.00   0.0  0
 ZVZ  CONST_31  CAU   CBC  CAO  CBA  180.00   0.0  0
 ZVZ  CONST_32  CAU   CBC  CBE  CAN  180.00   0.0  0
 ZVZ  CONST_33  CAU   CBC  CBE  CBB    0.00   0.0  0
 ZVZ  CONST_34  CAD   CAZ  CAJ  CAM  180.00   0.0  0
 ZVZ  CONST_35  CAL   CAI  CAZ  CAD  180.00   0.0  0
 ZVZ  CONST_36  HAN   CAN  CAK  CBA  180.00   0.0  0
 ZVZ  CONST_37  HAO   CAO  CBA  CAK  180.00   0.0  0
 ZVZ  CONST_38  HAK   CAK  CBA  CAO  180.00   0.0  0
 ZVZ  CONST_39  HAM   CAM  CBB  CBE    0.00   0.0  0
 ZVZ  CONST_40  HAL   CAL  CBB  CBE    0.00   0.0  0
 ZVZ  CONST_41  HAJ   CAJ  CAM  CBB  180.00   0.0  0
 ZVZ  CONST_42  HAI   CAI  CAL  CBB  180.00   0.0  0
 ZVZ  CONST_43  HAH   CAH  CBD  NBG    0.00   0.0  0
 ZVZ  CONST_44  HAG   CAG  NAV  CBD  180.00   0.0  0
 ZVZ  CONST_45  HAF   CAF  CAH  CBD  180.00   0.0  0
 ZVZ  CONST_46  HAE   CAE  CAG  NAV  180.00   0.0  0
 ZVZ  CONST_47  CAA   NAW  CAY  OAC    0.00   0.0  0
 ZVZ  CONST_48  CAT   CAY  NAW  CAA  180.00   0.0  0
 ZVZ  CONST_49  HAW   NAW  CAY  OAC  180.00   0.0  0
 ZVZ  Var_01    NBG   CAR  CAP  NBF  -55.80  30.0  1
 ZVZ  Var_02    NBG   CAS  CAQ  NBF   53.96  30.0  1
 ZVZ  Var_03    CAS   CAQ  NBF  CAP  -58.86  30.0  1
 ZVZ  Var_04    CAS   NBG  CAR  CAP   52.73  30.0  1
 ZVZ  Var_05    CAQ   NBF  CAP  CAR   59.64  30.0  1
 ZVZ  Var_06    CAQ   CAS  NBG  CAR  -51.62  30.0  1
 ZVZ  Var_07    NAV   CBD  NBG  CAR   19.33  30.0  2
 ZVZ  Var_08    NBF   CAU  CBC  CAO  131.14  30.0  2
 ZVZ  Var_09    CAP   NBF  CAU  CBC  160.59  30.0  3
 ZVZ  Var_10    CAK   CBA  OAX  CAT    4.46  30.0  2
 ZVZ  Var_11    HAT1  CAT  OAX  CBA   53.42  30.0  2
 ZVZ  Var_12    OAX   CAT  CAY  OAC  -23.61  30.0  3
 ZVZ  Var_13    HAA1  CAA  NAW  CAY  -56.59  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
 ZVZ  plan-1  OAX  0.020
 ZVZ  plan-1  CBA  0.020
 ZVZ  plan-1  CAK  0.020
 ZVZ  plan-1  CAN  0.020
 ZVZ  plan-1  CAO  0.020
 ZVZ  plan-1  CBC  0.020
 ZVZ  plan-1  CBE  0.020
 ZVZ  plan-1  CBB  0.020
 ZVZ  plan-1  CAU  0.020
 ZVZ  plan-1  HAK  0.020
 ZVZ  plan-1  HAO  0.020
 ZVZ  plan-1  HAN  0.020
 ZVZ  plan-2  CBE  0.020
 ZVZ  plan-2  CBB  0.020
 ZVZ  plan-2  CAM  0.020
 ZVZ  plan-2  CAJ  0.020
 ZVZ  plan-2  CAZ  0.020
 ZVZ  plan-2  CAD  0.020
 ZVZ  plan-2  NAB  0.020
 ZVZ  plan-2  CAI  0.020
 ZVZ  plan-2  CAL  0.020
 ZVZ  plan-2  HAM  0.020
 ZVZ  plan-2  HAL  0.020
 ZVZ  plan-2  HAJ  0.020
 ZVZ  plan-2  HAI  0.020
 ZVZ  plan-3  NBG  0.020
 ZVZ  plan-3  CBD  0.020
 ZVZ  plan-3  NAV  0.020
 ZVZ  plan-3  CAG  0.020
 ZVZ  plan-3  CAE  0.020
 ZVZ  plan-3  CAF  0.020
 ZVZ  plan-3  CAH  0.020
 ZVZ  plan-3  HAH  0.020
 ZVZ  plan-3  HAG  0.020
 ZVZ  plan-3  HAE  0.020
 ZVZ  plan-3  HAF  0.020
 ZVZ  plan-4  OAC  0.020
 ZVZ  plan-4  CAY  0.020
 ZVZ  plan-4  NAW  0.020
 ZVZ  plan-4  CAA  0.020
 ZVZ  plan-4  CAT  0.020
 ZVZ  plan-4  HAW  0.020

