# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:42:26 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 4-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
#
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
 5ZI  5ZI  4-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide  ligand  56  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5ZI
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
 5ZI  OAA   O  O     0  -0.460    1.5105  -1.1484  -0.6587
 5ZI  CAB   C  C     0   0.578    1.9484  -0.0751  -0.2909
 5ZI  CAC   C  CH2   0  -0.597    3.4307   0.2073  -0.1799
 5ZI  CAD   C  CH2   0  -0.543    4.2254  -1.0572   0.0848
 5ZI  CAE   C  CR6   0   0.511    5.7050  -0.8356   0.0792
 5ZI  NAF   N  N     0  -0.478    6.2164   0.3068  -0.2027
 5ZI  CAG   C  CR66  0   0.259    7.5885   0.4172  -0.2024
 5ZI  CAH   C  CR66  0  -0.113    8.4328  -0.6644   0.0925
 5ZI  CAI   C  CR16  0  -0.276    9.8212  -0.5049   0.0797
 5ZI  CAJ   C  CR16  0  -0.261   10.3700   0.7217  -0.2244
 5ZI  CAK   C  CR16  0  -0.237    9.5332   1.8035  -0.5204
 5ZI  CAL   C  CR16  0  -0.318    8.1630   1.6578  -0.5104
 5ZI  CAM   C  CR6   0   0.541    7.8348  -1.9555   0.4102
 5ZI  OAN   O  O     0  -0.453    8.4474  -2.9731   0.6794
 5ZI  NAO   N  NR16  0  -0.704    6.4593  -1.9336   0.3803
 5ZI  NAP   N  NH1   0  -0.753    1.1667   0.9930   0.0287
 5ZI  CAQ   C  CR6   0   0.380   -0.2185   1.1177  -0.0120
 5ZI  CAR   C  CR16  0  -0.338   -0.7552   2.3319   0.4310
 5ZI  CAS   C  CR16  0  -0.253   -2.1167   2.5481   0.4267
 5ZI  CAT   C  CR6   0  -0.055   -2.9966   1.5555  -0.0039
 5ZI  CAU   C  CR16  0  -0.285   -2.4567   0.3544  -0.4561
 5ZI  CAV   C  CR16  0  -0.301   -1.0905   0.1267  -0.4676
 5ZI  CAW   C  C     0   0.535   -4.4562   1.8493   0.0099
 5ZI  OAX   O  O     0  -0.462   -4.8754   2.9951   0.0144
 5ZI  NAY   N  NH1   0  -0.760   -5.2598   0.7567   0.0306
 5ZI  CAZ   C  CR6   0   0.347   -6.6438   0.6821  -0.0262
 5ZI  CBA   C  CR66  0   0.145   -7.1636  -0.6511  -0.0027
 5ZI  NBB   N  N     0  -0.458   -6.2772  -1.6657   0.0774
 5ZI  CBC   C  CR16  0  -0.058   -6.7247  -2.8932   0.1009
 5ZI  CBD   C  CR16  0  -0.335   -8.0940  -3.2184   0.0455
 5ZI  CBE   C  CR16  0  -0.179   -9.0055  -2.2034  -0.0360
 5ZI  CBF   C  CR66  0   0.085   -8.5583  -0.8643  -0.0627
 5ZI  CBG   C  CR16  0  -0.332   -9.4313   0.2426  -0.1462
 5ZI  CBH   C  CR16  0  -0.247   -8.9097   1.5054  -0.1672
 5ZI  CBI   C  CR16  0  -0.334   -7.5204   1.7396  -0.1066
 5ZI  HAC   H  HCH2  0   0.295    3.7490   0.6617  -1.1227
 5ZI  HACA  H  HCH2  0   0.276    3.6246   0.9502   0.5950
 5ZI  HAD   H  HCH2  0   0.287    3.9424  -1.4888   1.0493
 5ZI  HADA  H  HCH2  0   0.290    3.9952  -1.8191  -0.6647
 5ZI  HAI   H  HCR6  0   0.268   10.4582  -1.3490   0.3086
 5ZI  HAJ   H  HCR6  0   0.266   11.4439   0.8495  -0.2356
 5ZI  HAK   H  HCR6  0   0.269    9.9663   2.7655  -0.7614
 5ZI  HAL   H  HCR6  0   0.265    7.5121   2.4915  -0.7396
 5ZI  HNAO  H  HNR6  0   0.428    5.9847  -2.8013   0.5965
 5ZI  HNAP  H  HNH1  0   0.421    1.6548   1.8168   0.3479
 5ZI  HAR   H  HCR6  0   0.278   -0.0941   3.1149   0.7830
 5ZI  HAS   H  HCR6  0   0.266   -2.4990   3.4982   0.7743
 5ZI  HAU   H  HCR6  0   0.257   -3.0896  -0.4346  -0.8438
 5ZI  HAV   H  HCR6  0   0.289   -0.7219  -0.8150  -0.8364
 5ZI  HNAY  H  HNH1  0   0.420   -4.8359  -0.1588   0.1198
 5ZI  HBC   H  HCR6  0   0.272   -5.9846  -3.6826   0.1665
 5ZI  HBD   H  HCR6  0   0.276   -8.4015  -4.2545   0.0683
 5ZI  HBE   H  HCR6  0   0.277  -10.0679  -2.4086  -0.0804
 5ZI  HBG   H  HCR6  0   0.262  -10.5005   0.0792  -0.1915
 5ZI  HBH   H  HCR6  0   0.265   -9.5706   2.3597  -0.2306
 5ZI  HBI   H  HCR6  0   0.283   -7.1618   2.7554  -0.1222

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
 5ZI  OAA  CAB   double    1.216  0.020  1.216
 5ZI  CAB  CAC   single    1.513  0.020  1.513
 5ZI  CAB  NAP   single    1.362  0.020  1.362
 5ZI  CAC  CAD   single    1.517  0.020  1.517
 5ZI  CAC  HAC   single    0.970  0.020  1.090
 5ZI  CAC  HACA  single    0.970  0.020  1.090
 5ZI  CAD  CAE   single    1.496  0.020  1.496
 5ZI  CAD  HAD   single    0.970  0.020  1.090
 5ZI  CAD  HADA  single    0.970  0.020  1.090
 5ZI  CAE  NAF   double    1.283  0.020  1.283
 5ZI  CAE  NAO   single    1.366  0.020  1.366
 5ZI  NAF  CAG   single    1.377  0.020  1.377
 5ZI  CAG  CAH   aromatic  1.403  0.020  1.403
 5ZI  CAG  CAL   aromatic  1.401  0.020  1.401
 5ZI  CAH  CAI   aromatic  1.398  0.020  1.398
 5ZI  CAH  CAM   single    1.458  0.020  1.458
 5ZI  CAI  CAJ   aromatic  1.378  0.020  1.378
 5ZI  CAI  HAI   single    0.930  0.020  1.080
 5ZI  CAJ  CAK   aromatic  1.399  0.020  1.399
 5ZI  CAJ  HAJ   single    0.930  0.020  1.080
 5ZI  CAK  CAL   aromatic  1.378  0.020  1.378
 5ZI  CAK  HAK   single    0.930  0.020  1.080
 5ZI  CAL  HAL   single    0.930  0.020  1.080
 5ZI  CAM  OAN   double    1.218  0.020  1.218
 5ZI  CAM  NAO   single    1.376  0.020  1.376
 5ZI  NAO  HNAO  single    0.860  0.020  1.020
 5ZI  NAP  CAQ   single    1.391  0.020  1.391
 5ZI  NAP  HNAP  single    0.860  0.020  1.020
 5ZI  CAQ  CAR   aromatic  1.400  0.020  1.400
 5ZI  CAQ  CAV   aromatic  1.396  0.020  1.396
 5ZI  CAR  CAS   aromatic  1.379  0.020  1.379
 5ZI  CAR  HAR   single    0.930  0.020  1.080
 5ZI  CAS  CAT   aromatic  1.395  0.020  1.395
 5ZI  CAS  HAS   single    0.930  0.020  1.080
 5ZI  CAT  CAU   aromatic  1.392  0.020  1.392
 5ZI  CAT  CAW   single    1.489  0.020  1.489
 5ZI  CAU  CAV   aromatic  1.385  0.020  1.385
 5ZI  CAU  HAU   single    0.930  0.020  1.080
 5ZI  CAV  HAV   single    0.930  0.020  1.080
 5ZI  CAW  OAX   double    1.220  0.020  1.220
 5ZI  CAW  NAY   single    1.356  0.020  1.356
 5ZI  NAY  CAZ   single    1.387  0.020  1.387
 5ZI  NAY  HNAY  single    0.860  0.020  1.020
 5ZI  CAZ  CBA   aromatic  1.431  0.020  1.431
 5ZI  CAZ  CBI   aromatic  1.376  0.020  1.376
 5ZI  CBA  NBB   aromatic  1.350  0.020  1.350
 5ZI  CBA  CBF   aromatic  1.412  0.020  1.412
 5ZI  NBB  CBC   aromatic  1.307  0.020  1.307
 5ZI  CBC  CBD   aromatic  1.408  0.020  1.408
 5ZI  CBC  HBC   single    0.930  0.020  1.080
 5ZI  CBD  CBE   aromatic  1.367  0.020  1.367
 5ZI  CBD  HBD   single    0.930  0.020  1.080
 5ZI  CBE  CBF   aromatic  1.412  0.020  1.412
 5ZI  CBE  HBE   single    0.930  0.020  1.080
 5ZI  CBF  CBG   aromatic  1.412  0.020  1.412
 5ZI  CBG  CBH   aromatic  1.366  0.020  1.366
 5ZI  CBG  HBG   single    0.930  0.020  1.080
 5ZI  CBH  CBI   aromatic  1.410  0.020  1.410
 5ZI  CBH  HBH   single    0.930  0.020  1.080
 5ZI  CBI  HBI   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
 5ZI  NAP   CAB  CAC  113.50  3.000
 5ZI  NAP   CAB  OAA  123.82  3.000
 5ZI  CAC   CAB  OAA  122.67  3.000
 5ZI  HACA  CAC  HAC  106.12  3.000
 5ZI  HACA  CAC  CAD  110.53  3.000
 5ZI  HAC   CAC  CAD  110.13  3.000
 5ZI  HACA  CAC  CAB  110.70  3.000
 5ZI  HAC   CAC  CAB  107.42  3.000
 5ZI  CAD   CAC  CAB  111.74  3.000
 5ZI  HADA  CAD  HAD  105.96  3.000
 5ZI  HADA  CAD  CAE  107.99  3.000
 5ZI  HAD   CAD  CAE  108.52  3.000
 5ZI  HADA  CAD  CAC  110.55  3.000
 5ZI  HAD   CAD  CAC  110.32  3.000
 5ZI  CAE   CAD  CAC  113.21  3.000
 5ZI  NAO   CAE  NAF  122.97  3.000
 5ZI  NAO   CAE  CAD  115.23  3.000
 5ZI  NAF   CAE  CAD  121.80  3.000
 5ZI  CAG   NAF  CAE  117.95  3.000
 5ZI  CAL   CAG  CAH  118.80  3.000
 5ZI  CAL   CAG  NAF  118.66  3.000
 5ZI  CAH   CAG  NAF  122.54  3.000
 5ZI  CAM   CAH  CAI  120.70  3.000
 5ZI  CAM   CAH  CAG  118.79  3.000
 5ZI  CAI   CAH  CAG  120.51  3.000
 5ZI  HAI   CAI  CAJ  120.45  3.000
 5ZI  HAI   CAI  CAH  119.60  3.000
 5ZI  CAJ   CAI  CAH  119.96  3.000
 5ZI  HAJ   CAJ  CAK  120.02  3.000
 5ZI  HAJ   CAJ  CAI  120.20  3.000
 5ZI  CAK   CAJ  CAI  119.79  3.000
 5ZI  HAK   CAK  CAL  119.58  3.000
 5ZI  HAK   CAK  CAJ  119.67  3.000
 5ZI  CAL   CAK  CAJ  120.75  3.000
 5ZI  HAL   CAL  CAK  120.99  3.000
 5ZI  HAL   CAL  CAG  118.82  3.000
 5ZI  CAK   CAL  CAG  120.19  3.000
 5ZI  NAO   CAM  OAN  121.40  3.000
 5ZI  NAO   CAM  CAH  113.03  3.000
 5ZI  OAN   CAM  CAH  125.58  3.000
 5ZI  HNAO  NAO  CAM  116.76  3.000
 5ZI  HNAO  NAO  CAE  118.50  3.000
 5ZI  CAM   NAO  CAE  124.73  3.000
 5ZI  HNAP  NAP  CAQ  114.68  3.000
 5ZI  HNAP  NAP  CAB  115.91  3.000
 5ZI  CAQ   NAP  CAB  129.41  3.000
 5ZI  CAV   CAQ  CAR  118.66  3.000
 5ZI  CAV   CAQ  NAP  124.59  3.000
 5ZI  CAR   CAQ  NAP  116.76  3.000
 5ZI  HAR   CAR  CAS  119.36  3.000
 5ZI  HAR   CAR  CAQ  119.72  3.000
 5ZI  CAS   CAR  CAQ  120.91  3.000
 5ZI  HAS   CAS  CAT  120.10  3.000
 5ZI  HAS   CAS  CAR  119.07  3.000
 5ZI  CAT   CAS  CAR  120.83  3.000
 5ZI  CAW   CAT  CAU  123.60  3.000
 5ZI  CAW   CAT  CAS  118.37  3.000
 5ZI  CAU   CAT  CAS  118.01  3.000
 5ZI  HAU   CAU  CAV  116.97  3.000
 5ZI  HAU   CAU  CAT  121.20  3.000
 5ZI  CAV   CAU  CAT  121.80  3.000
 5ZI  HAV   CAV  CAU  118.97  3.000
 5ZI  HAV   CAV  CAQ  121.26  3.000
 5ZI  CAU   CAV  CAQ  119.77  3.000
 5ZI  NAY   CAW  OAX  123.56  3.000
 5ZI  NAY   CAW  CAT  114.96  3.000
 5ZI  OAX   CAW  CAT  121.48  3.000
 5ZI  HNAY  NAY  CAZ  111.87  3.000
 5ZI  HNAY  NAY  CAW  118.78  3.000
 5ZI  CAZ   NAY  CAW  129.33  3.000
 5ZI  CBI   CAZ  CBA  119.05  3.000
 5ZI  CBI   CAZ  NAY  126.63  3.000
 5ZI  CBA   CAZ  NAY  114.32  3.000
 5ZI  CBF   CBA  NBB  122.53  3.000
 5ZI  CBF   CBA  CAZ  119.91  3.000
 5ZI  NBB   CBA  CAZ  117.56  3.000
 5ZI  CBC   NBB  CBA  118.83  3.000
 5ZI  HBC   CBC  CBD  119.86  3.000
 5ZI  HBC   CBC  NBB  116.83  3.000
 5ZI  CBD   CBC  NBB  123.31  3.000
 5ZI  HBD   CBD  CBE  121.56  3.000
 5ZI  HBD   CBD  CBC  119.81  3.000
 5ZI  CBE   CBD  CBC  118.64  3.000
 5ZI  HBE   CBE  CBF  119.32  3.000
 5ZI  HBE   CBE  CBD  121.06  3.000
 5ZI  CBF   CBE  CBD  119.62  3.000
 5ZI  CBG   CBF  CBE  123.27  3.000
 5ZI  CBG   CBF  CBA  119.65  3.000
 5ZI  CBE   CBF  CBA  117.07  3.000
 5ZI  HBG   CBG  CBH  121.06  3.000
 5ZI  HBG   CBG  CBF  119.65  3.000
 5ZI  CBH   CBG  CBF  119.29  3.000
 5ZI  HBH   CBH  CBI  118.24  3.000
 5ZI  HBH   CBH  CBG  119.83  3.000
 5ZI  CBI   CBH  CBG  121.93  3.000
 5ZI  HBI   CBI  CBH  118.94  3.000
 5ZI  HBI   CBI  CAZ  120.90  3.000
 5ZI  CBH   CBI  CAZ  120.16  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
 5ZI  CONST_01  CAJ   CAI  CAH  CAG    0.00   0.0  0
 5ZI  CONST_02  CAJ   CAK  CAL  CAG    0.00   0.0  0
 5ZI  CONST_03  CAK   CAL  CAG  CAH    0.00   0.0  0
 5ZI  CONST_04  CAK   CAJ  CAI  CAH    0.00   0.0  0
 5ZI  CONST_05  CAL   CAG  CAH  CAI    0.00   0.0  0
 5ZI  CONST_06  CAL   CAK  CAJ  CAI    0.00   0.0  0
 5ZI  CONST_07  CAT   CAS  CAR  CAQ    0.00   0.0  0
 5ZI  CONST_08  CAT   CAU  CAV  CAQ    0.00   0.0  0
 5ZI  CONST_09  CAU   CAV  CAQ  CAR    0.00   0.0  0
 5ZI  CONST_10  CAU   CAT  CAS  CAR    0.00   0.0  0
 5ZI  CONST_11  CAV   CAQ  CAR  CAS    0.00   0.0  0
 5ZI  CONST_12  CAV   CAU  CAT  CAS    0.00   0.0  0
 5ZI  CONST_13  CBC   NBB  CBA  CAZ  180.00   0.0  0
 5ZI  CONST_14  CBE   CBF  CBA  CAZ  180.00   0.0  0
 5ZI  CONST_15  CBG   CBF  CBA  CAZ    0.00   0.0  0
 5ZI  CONST_16  CBG   CBH  CBI  CAZ    0.00   0.0  0
 5ZI  CONST_17  CBH   CBI  CAZ  CBA    0.00   0.0  0
 5ZI  CONST_18  CBD   CBC  NBB  CBA    0.00   0.0  0
 5ZI  CONST_19  CBD   CBE  CBF  CBA    0.00   0.0  0
 5ZI  CONST_20  CBH   CBG  CBF  CBA    0.00   0.0  0
 5ZI  CONST_21  CBI   CAZ  CBA  NBB  180.00   0.0  0
 5ZI  CONST_22  CBE   CBF  CBA  NBB    0.00   0.0  0
 5ZI  CONST_23  CBG   CBF  CBA  NBB  180.00   0.0  0
 5ZI  CONST_24  CBE   CBD  CBC  NBB    0.00   0.0  0
 5ZI  CONST_25  CBF   CBA  NBB  CBC    0.00   0.0  0
 5ZI  CONST_26  CBF   CBE  CBD  CBC    0.00   0.0  0
 5ZI  CONST_27  CBG   CBF  CBE  CBD  180.00   0.0  0
 5ZI  CONST_28  CBH   CBG  CBF  CBE  180.00   0.0  0
 5ZI  CONST_29  CBI   CAZ  CBA  CBF    0.00   0.0  0
 5ZI  CONST_30  CBI   CBH  CBG  CBF    0.00   0.0  0
 5ZI  CONST_31  CAH   CAM  NAO  CAE    0.00   0.0  0
 5ZI  CONST_32  CAM   NAO  CAE  NAF    0.00   0.0  0
 5ZI  CONST_33  NAO   CAE  NAF  CAG    0.00   0.0  0
 5ZI  CONST_34  CAS   CAR  CAQ  NAP  180.00   0.0  0
 5ZI  CONST_35  CAU   CAV  CAQ  NAP  180.00   0.0  0
 5ZI  CONST_36  CAW   CAT  CAS  CAR  180.00   0.0  0
 5ZI  CONST_37  CAW   CAT  CAU  CAV  180.00   0.0  0
 5ZI  CONST_38  NBB   CBA  CAZ  NAY    0.00   0.0  0
 5ZI  CONST_39  CBF   CBA  CAZ  NAY  180.00   0.0  0
 5ZI  CONST_40  CBH   CBI  CAZ  NAY  180.00   0.0  0
 5ZI  CONST_41  CAG   NAF  CAE  CAD  180.00   0.0  0
 5ZI  CONST_42  CAM   NAO  CAE  CAD  180.00   0.0  0
 5ZI  CONST_43  OAN   CAM  NAO  CAE  180.00   0.0  0
 5ZI  CONST_44  HAL   CAL  CAG  NAF    0.00   0.0  0
 5ZI  CONST_45  HAI   CAI  CAH  CAG  180.00   0.0  0
 5ZI  CONST_46  HAK   CAK  CAL  CAG  180.00   0.0  0
 5ZI  CONST_47  HAJ   CAJ  CAI  CAH  180.00   0.0  0
 5ZI  CONST_48  HAS   CAS  CAR  CAQ  180.00   0.0  0
 5ZI  CONST_49  HAU   CAU  CAV  CAQ  180.00   0.0  0
 5ZI  CONST_50  HAV   CAV  CAQ  CAR  180.00   0.0  0
 5ZI  CONST_51  HAR   CAR  CAS  CAT  180.00   0.0  0
 5ZI  CONST_52  HBH   CBH  CBI  CAZ  180.00   0.0  0
 5ZI  CONST_53  HBI   CBI  CAZ  CBA  180.00   0.0  0
 5ZI  CONST_54  HBC   CBC  NBB  CBA  180.00   0.0  0
 5ZI  CONST_55  HBE   CBE  CBF  CBA  180.00   0.0  0
 5ZI  CONST_56  HBG   CBG  CBF  CBA  180.00   0.0  0
 5ZI  CONST_57  HBD   CBD  CBC  NBB  180.00   0.0  0
 5ZI  CONST_58  HNAO  NAO  CAE  NAF  180.00   0.0  0
 5ZI  CONST_59  CAZ   NAY  CAW  CAT  180.00   0.0  0
 5ZI  CONST_60  CAR   CAQ  NAP  CAB  180.00   0.0  0
 5ZI  CONST_61  CAV   CAQ  NAP  CAB    0.00   0.0  0
 5ZI  CONST_62  CBA   CAZ  NAY  CAW  180.00   0.0  0
 5ZI  CONST_63  CBI   CAZ  NAY  CAW    0.00   0.0  0
 5ZI  CONST_64  HNAP  NAP  CAQ  CAR    0.00   0.0  0
 5ZI  CONST_65  HNAY  NAY  CAZ  CBA    0.00   0.0  0
 5ZI  CONST_66  CAQ   NAP  CAB  OAA    0.00   0.0  0
 5ZI  CONST_67  CAQ   NAP  CAB  CAC  180.00   0.0  0
 5ZI  CONST_68  CAZ   NAY  CAW  OAX    0.00   0.0  0
 5ZI  Var_01    NAF   CAE  CAD  CAC   -3.80  30.0  3
 5ZI  Var_02    OAX   CAW  CAT  CAS   20.93  30.0  2
 5ZI  Var_03    CAE   CAD  CAC  CAB  174.85  30.0  3
 5ZI  Var_04    CAD   CAC  CAB  OAA  -27.39  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
 5ZI  plan-1  NAP   0.020
 5ZI  plan-1  CAQ   0.020
 5ZI  plan-1  CAR   0.020
 5ZI  plan-1  CAS   0.020
 5ZI  plan-1  CAT   0.020
 5ZI  plan-1  CAU   0.020
 5ZI  plan-1  CAV   0.020
 5ZI  plan-1  CAW   0.020
 5ZI  plan-1  HAR   0.020
 5ZI  plan-1  HAS   0.020
 5ZI  plan-1  HAU   0.020
 5ZI  plan-1  HAV   0.020
 5ZI  plan-2  CAD   0.020
 5ZI  plan-2  CAE   0.020
 5ZI  plan-2  NAF   0.020
 5ZI  plan-2  CAG   0.020
 5ZI  plan-2  CAH   0.020
 5ZI  plan-2  CAI   0.020
 5ZI  plan-2  CAJ   0.020
 5ZI  plan-2  CAK   0.020
 5ZI  plan-2  CAL   0.020
 5ZI  plan-2  CAM   0.020
 5ZI  plan-2  OAN   0.020
 5ZI  plan-2  NAO   0.020
 5ZI  plan-2  HAI   0.020
 5ZI  plan-2  HAJ   0.020
 5ZI  plan-2  HAK   0.020
 5ZI  plan-2  HAL   0.020
 5ZI  plan-2  HNAO  0.020
 5ZI  plan-3  NAY   0.020
 5ZI  plan-3  CAZ   0.020
 5ZI  plan-3  CBA   0.020
 5ZI  plan-3  NBB   0.020
 5ZI  plan-3  CBC   0.020
 5ZI  plan-3  CBD   0.020
 5ZI  plan-3  CBE   0.020
 5ZI  plan-3  CBF   0.020
 5ZI  plan-3  CBG   0.020
 5ZI  plan-3  CBH   0.020
 5ZI  plan-3  CBI   0.020
 5ZI  plan-3  HBC   0.020
 5ZI  plan-3  HBD   0.020
 5ZI  plan-3  HBE   0.020
 5ZI  plan-3  HBG   0.020
 5ZI  plan-3  HBH   0.020
 5ZI  plan-3  HBI   0.020
 5ZI  plan-4  OAA   0.020
 5ZI  plan-4  CAB   0.020
 5ZI  plan-4  CAC   0.020
 5ZI  plan-4  NAP   0.020
 5ZI  plan-4  CAQ   0.020
 5ZI  plan-4  HNAP  0.020
 5ZI  plan-5  CAT   0.020
 5ZI  plan-5  CAW   0.020
 5ZI  plan-5  OAX   0.020
 5ZI  plan-5  NAY   0.020
 5ZI  plan-5  CAZ   0.020
 5ZI  plan-5  HNAY  0.020

