# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:32:18 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=Nc12)CCC(=O)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
 Q28  Q28  4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide  ligand  59  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q28
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
 Q28  CBG   C  CR16  0  -0.335   -7.6508  -1.6886   0.6779
 Q28  CBF   C  CR16  0  -0.246   -9.0489  -1.5071   0.6921
 Q28  CBE   C  CR16  0  -0.332   -9.6303  -0.3456   0.2679
 Q28  CBD   C  CR66  0   0.085   -8.8113   0.7061  -0.1985
 Q28  CBC   C  CR16  0  -0.180   -9.3228   1.9400  -0.6563
 Q28  CBB   C  CR16  0  -0.336   -8.4623   2.9081  -1.0922
 Q28  CBA   C  CR16  0  -0.058   -7.0794   2.6427  -1.0691
 Q28  NAZ   N  N     0  -0.457   -6.5728   1.5125  -0.6519
 Q28  CAY   C  CR66  0   0.144   -7.4084   0.5446  -0.2198
 Q28  CAX   C  CR6   0   0.346   -6.8256  -0.6827   0.2300
 Q28  NAW   N  NH1   0  -0.757   -5.4396  -0.7181   0.1742
 Q28  CAU   C  C     0   0.533   -4.5965  -1.7403   0.4674
 Q28  OAV   O  O     0  -0.462   -4.9731  -2.8577   0.7813
 Q28  CAR   C  CR6   0  -0.058   -3.1487  -1.4099   0.3680
 Q28  CAS   C  CR16  0  -0.252   -2.2434  -2.4503   0.1605
 Q28  CAT   C  CR16  0  -0.340   -0.8899  -2.2023   0.0794
 Q28  CAQ   C  CR16  0  -0.285   -2.6429  -0.1218   0.5177
 Q28  CAP   C  CR16  0  -0.302   -1.2840   0.1408   0.4533
 Q28  CAO   C  CR6   0   0.382   -0.3861  -0.9045   0.2259
 Q28  NAN   N  NH1   0  -0.755    0.9935  -0.7554   0.1383
 Q28  CAL   C  C     0   0.579    1.7541   0.3708   0.2450
 Q28  OAM   O  O     0  -0.458    1.2984   1.4776   0.4557
 Q28  CAK   C  CH2   0  -0.598    3.2314   0.1019   0.0622
 Q28  CAJ   C  CH2   0  -0.543    4.0772   1.3288   0.3382
 Q28  CAI   C  CR6   0   0.514    5.5397   1.0830   0.1368
 Q28  NAH   N  N     0  -0.458    5.9906  -0.0725  -0.1883
 Q28  CAG   C  CR66  0   0.216    7.3475  -0.2216  -0.3544
 Q28  CAB   C  CR6   0   0.033    7.8361  -1.4959  -0.7125
 Q28  CAA   C  CH3   0  -0.712    6.8900  -2.6429  -0.8936
 Q28  CAC   C  CR16  0  -0.289    9.1991  -1.6480  -0.8825
 Q28  CAD   C  CR16  0  -0.252   10.0909  -0.5847  -0.7067
 Q28  CAE   C  CR16  0  -0.300    9.6176   0.6590  -0.3572
 Q28  CAF   C  CR66  0  -0.103    8.2437   0.8440  -0.1809
 Q28  CBI   C  CR6   0   0.538    7.7166   2.1524   0.1890
 Q28  OBJ   O  O     0  -0.457    8.3812   3.1578   0.3698
 Q28  NBH   N  NR16  0  -0.703    6.3480   2.1671   0.3254
 Q28  HBG   H  HCR6  0   0.285   -7.2450  -2.6241   1.0245
 Q28  HBF   H  HCR6  0   0.265   -9.6659  -2.3201   1.0516
 Q28  HBE   H  HCR6  0   0.262  -10.7052  -0.2192   0.2840
 Q28  HBC   H  HCR6  0   0.277  -10.3932   2.1053  -0.6573
 Q28  HBB   H  HCR6  0   0.277   -8.8204   3.8627  -1.4510
 Q28  HBA   H  HCR6  0   0.271   -6.3792   3.3976  -1.4092
 Q28  HAW   H  HNH1  0   0.418   -5.0502   0.1412  -0.1939
 Q28  HAS   H  HCR6  0   0.265   -2.6003  -3.4656   0.0510
 Q28  HAQ   H  HCR6  0   0.259   -3.2976   0.7163   0.7223
 Q28  HAT   H  HCR6  0   0.277   -0.2087  -3.0267  -0.0955
 Q28  HAP   H  HCR6  0   0.288   -0.9404   1.1520   0.5892
 Q28  HAN   H  HNH1  0   0.422    1.5012  -1.6115  -0.0300
 Q28  HAK1  H  HCH2  0   0.285    3.5321  -0.7252   0.7090
 Q28  HAK2  H  HCH2  0   0.291    3.3948  -0.2515  -0.9595
 Q28  HAJ1  H  HCH2  0   0.284    3.7749   2.1591  -0.3056
 Q28  HAJ2  H  HCH2  0   0.286    3.9259   1.6765   1.3644
 Q28  HBH   H  HNR6  0   0.427    5.9247   3.0498   0.5836
 Q28  HAA1  H  HCH3  0   0.245    6.1105  -2.4089  -1.6187
 Q28  HAA2  H  HCH3  0   0.241    7.4188  -3.5313  -1.2357
 Q28  HAA3  H  HCH3  0   0.245    6.3848  -2.8909   0.0410
 Q28  HAC   H  HCR6  0   0.259    9.5882  -2.6198  -1.1619
 Q28  HAD   H  HCR6  0   0.262   11.1513  -0.7453  -0.8475
 Q28  HAE   H  HCR6  0   0.265   10.2963   1.4898  -0.2187

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
 Q28  CBG  CBF   aromatic  1.410  0.020  1.410
 Q28  CBG  CAX   aromatic  1.376  0.020  1.376
 Q28  CBF  CBE   aromatic  1.366  0.020  1.366
 Q28  CBE  CBD   aromatic  1.412  0.020  1.412
 Q28  CBD  CBC   aromatic  1.412  0.020  1.412
 Q28  CBD  CAY   aromatic  1.412  0.020  1.412
 Q28  CBC  CBB   aromatic  1.367  0.020  1.367
 Q28  CBB  CBA   aromatic  1.408  0.020  1.408
 Q28  CBA  NAZ   aromatic  1.307  0.020  1.307
 Q28  NAZ  CAY   aromatic  1.350  0.020  1.350
 Q28  CAY  CAX   aromatic  1.431  0.020  1.431
 Q28  CAX  NAW   single    1.388  0.020  1.388
 Q28  NAW  CAU   single    1.357  0.020  1.357
 Q28  CAU  OAV   double    1.220  0.020  1.220
 Q28  CAU  CAR   single    1.488  0.020  1.488
 Q28  CAR  CAS   aromatic  1.395  0.020  1.395
 Q28  CAR  CAQ   aromatic  1.392  0.020  1.392
 Q28  CAS  CAT   aromatic  1.378  0.020  1.378
 Q28  CAT  CAO   aromatic  1.400  0.020  1.400
 Q28  CAQ  CAP   aromatic  1.386  0.020  1.386
 Q28  CAP  CAO   aromatic  1.397  0.020  1.397
 Q28  CAO  NAN   single    1.390  0.020  1.390
 Q28  NAN  CAL   single    1.363  0.020  1.363
 Q28  CAL  OAM   double    1.215  0.020  1.215
 Q28  CAL  CAK   single    1.513  0.020  1.513
 Q28  CAK  CAJ   single    1.515  0.020  1.515
 Q28  CAJ  CAI   single    1.497  0.020  1.497
 Q28  CAI  NAH   double    1.282  0.020  1.282
 Q28  CAI  NBH   single    1.365  0.020  1.365
 Q28  NAH  CAG   single    1.375  0.020  1.375
 Q28  CAG  CAB   aromatic  1.411  0.020  1.411
 Q28  CAG  CAF   aromatic  1.403  0.020  1.403
 Q28  CAB  CAA   single    1.498  0.020  1.498
 Q28  CAB  CAC   aromatic  1.382  0.020  1.382
 Q28  CAC  CAD   aromatic  1.399  0.020  1.399
 Q28  CAD  CAE   aromatic  1.376  0.020  1.376
 Q28  CAE  CAF   aromatic  1.397  0.020  1.397
 Q28  CAF  CBI   single    1.458  0.020  1.458
 Q28  CBI  OBJ   double    1.219  0.020  1.219
 Q28  CBI  NBH   single    1.375  0.020  1.375
 Q28  CBG  HBG   single    0.930  0.020  1.080
 Q28  CBF  HBF   single    0.930  0.020  1.080
 Q28  CBE  HBE   single    0.930  0.020  1.080
 Q28  CBC  HBC   single    0.930  0.020  1.080
 Q28  CBB  HBB   single    0.930  0.020  1.080
 Q28  CBA  HBA   single    0.930  0.020  1.080
 Q28  NAW  HAW   single    0.860  0.020  1.020
 Q28  CAS  HAS   single    0.930  0.020  1.080
 Q28  CAQ  HAQ   single    0.930  0.020  1.080
 Q28  CAT  HAT   single    0.930  0.020  1.080
 Q28  CAP  HAP   single    0.930  0.020  1.080
 Q28  NAN  HAN   single    0.860  0.020  1.020
 Q28  CAK  HAK1  single    0.970  0.020  1.090
 Q28  CAK  HAK2  single    0.970  0.020  1.090
 Q28  CAJ  HAJ1  single    0.970  0.020  1.090
 Q28  CAJ  HAJ2  single    0.970  0.020  1.090
 Q28  NBH  HBH   single    0.860  0.020  1.020
 Q28  CAA  HAA1  single    0.970  0.020  1.090
 Q28  CAA  HAA2  single    0.970  0.020  1.090
 Q28  CAA  HAA3  single    0.970  0.020  1.090
 Q28  CAC  HAC   single    0.930  0.020  1.080
 Q28  CAD  HAD   single    0.930  0.020  1.080
 Q28  CAE  HAE   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
 Q28  HBG   CBG  CAX   120.91  3.000
 Q28  HBG   CBG  CBF   118.83  3.000
 Q28  CAX   CBG  CBF   120.26  3.000
 Q28  HBF   CBF  CBE   119.95  3.000
 Q28  HBF   CBF  CBG   118.17  3.000
 Q28  CBE   CBF  CBG   121.88  3.000
 Q28  HBE   CBE  CBD   119.60  3.000
 Q28  HBE   CBE  CBF   121.14  3.000
 Q28  CBD   CBE  CBF   119.27  3.000
 Q28  CAY   CBD  CBC   117.06  3.000
 Q28  CAY   CBD  CBE   119.73  3.000
 Q28  CBC   CBD  CBE   123.21  3.000
 Q28  HBC   CBC  CBB   120.93  3.000
 Q28  HBC   CBC  CBD   119.45  3.000
 Q28  CBB   CBC  CBD   119.62  3.000
 Q28  HBB   CBB  CBA   119.82  3.000
 Q28  HBB   CBB  CBC   121.52  3.000
 Q28  CBA   CBB  CBC   118.66  3.000
 Q28  HBA   CBA  NAZ   116.87  3.000
 Q28  HBA   CBA  CBB   119.85  3.000
 Q28  NAZ   CBA  CBB   123.29  3.000
 Q28  CAY   NAZ  CBA   118.84  3.000
 Q28  CAX   CAY  NAZ   117.61  3.000
 Q28  CAX   CAY  CBD   119.85  3.000
 Q28  NAZ   CAY  CBD   122.53  3.000
 Q28  NAW   CAX  CAY   114.58  3.000
 Q28  NAW   CAX  CBG   126.41  3.000
 Q28  CAY   CAX  CBG   119.01  3.000
 Q28  HAW   NAW  CAU   118.60  3.000
 Q28  HAW   NAW  CAX   112.16  3.000
 Q28  CAU   NAW  CAX   129.13  3.000
 Q28  CAR   CAU  OAV   121.38  3.000
 Q28  CAR   CAU  NAW   115.00  3.000
 Q28  OAV   CAU  NAW   123.61  3.000
 Q28  CAQ   CAR  CAS   118.06  3.000
 Q28  CAQ   CAR  CAU   123.49  3.000
 Q28  CAS   CAR  CAU   118.41  3.000
 Q28  HAS   CAS  CAT   119.13  3.000
 Q28  HAS   CAS  CAR   120.07  3.000
 Q28  CAT   CAS  CAR   120.79  3.000
 Q28  HAT   CAT  CAO   119.74  3.000
 Q28  HAT   CAT  CAS   119.33  3.000
 Q28  CAO   CAT  CAS   120.93  3.000
 Q28  HAQ   CAQ  CAP   117.06  3.000
 Q28  HAQ   CAQ  CAR   121.12  3.000
 Q28  CAP   CAQ  CAR   121.79  3.000
 Q28  HAP   CAP  CAO   121.21  3.000
 Q28  HAP   CAP  CAQ   119.03  3.000
 Q28  CAO   CAP  CAQ   119.75  3.000
 Q28  NAN   CAO  CAP   124.61  3.000
 Q28  NAN   CAO  CAT   116.74  3.000
 Q28  CAP   CAO  CAT   118.65  3.000
 Q28  HAN   NAN  CAL   115.66  3.000
 Q28  HAN   NAN  CAO   114.75  3.000
 Q28  CAL   NAN  CAO   129.59  3.000
 Q28  CAK   CAL  OAM   123.30  3.000
 Q28  CAK   CAL  NAN   112.87  3.000
 Q28  OAM   CAL  NAN   123.83  3.000
 Q28  HAK2  CAK  HAK1  105.51  3.000
 Q28  HAK2  CAK  CAJ   110.39  3.000
 Q28  HAK1  CAK  CAJ   110.59  3.000
 Q28  HAK2  CAK  CAL   108.44  3.000
 Q28  HAK1  CAK  CAL   109.39  3.000
 Q28  CAJ   CAK  CAL   112.28  3.000
 Q28  HAJ2  CAJ  HAJ1  105.83  3.000
 Q28  HAJ2  CAJ  CAI   108.27  3.000
 Q28  HAJ1  CAJ  CAI   108.40  3.000
 Q28  HAJ2  CAJ  CAK   110.55  3.000
 Q28  HAJ1  CAJ  CAK   110.69  3.000
 Q28  CAI   CAJ  CAK   112.82  3.000
 Q28  NBH   CAI  NAH   122.85  3.000
 Q28  NBH   CAI  CAJ   115.44  3.000
 Q28  NAH   CAI  CAJ   121.72  3.000
 Q28  CAG   NAH  CAI   118.38  3.000
 Q28  CAF   CAG  CAB   119.74  3.000
 Q28  CAF   CAG  NAH   122.21  3.000
 Q28  CAB   CAG  NAH   118.05  3.000
 Q28  CAC   CAB  CAA   121.59  3.000
 Q28  CAC   CAB  CAG   118.18  3.000
 Q28  CAA   CAB  CAG   120.24  3.000
 Q28  HAA3  CAA  HAA2  107.97  3.000
 Q28  HAA3  CAA  HAA1  106.71  3.000
 Q28  HAA2  CAA  HAA1  108.26  3.000
 Q28  HAA3  CAA  CAB   111.28  3.000
 Q28  HAA2  CAA  CAB   110.86  3.000
 Q28  HAA1  CAA  CAB   111.58  3.000
 Q28  HAC   CAC  CAD   119.03  3.000
 Q28  HAC   CAC  CAB   118.99  3.000
 Q28  CAD   CAC  CAB   121.98  3.000
 Q28  HAD   CAD  CAE   120.30  3.000
 Q28  HAD   CAD  CAC   119.71  3.000
 Q28  CAE   CAD  CAC   119.99  3.000
 Q28  HAE   CAE  CAF   119.94  3.000
 Q28  HAE   CAE  CAD   120.73  3.000
 Q28  CAF   CAE  CAD   119.33  3.000
 Q28  CBI   CAF  CAE   120.41  3.000
 Q28  CBI   CAF  CAG   118.81  3.000
 Q28  CAE   CAF  CAG   120.79  3.000
 Q28  NBH   CBI  OBJ   121.27  3.000
 Q28  NBH   CBI  CAF   113.23  3.000
 Q28  OBJ   CBI  CAF   125.50  3.000
 Q28  HBH   NBH  CBI   116.79  3.000
 Q28  HBH   NBH  CAI   118.68  3.000
 Q28  CBI   NBH  CAI   124.53  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
 Q28  CONST_01  CBD   CBE  CBF  CBG     0.00   0.0  0
 Q28  CONST_02  CBD   CAY  CAX  CBG     0.00   0.0  0
 Q28  CONST_03  NAZ   CAY  CAX  CBG   180.00   0.0  0
 Q28  CONST_04  CAY   CAX  CBG  CBF     0.00   0.0  0
 Q28  CONST_05  CBC   CBD  CBE  CBF   180.00   0.0  0
 Q28  CONST_06  CAY   CBD  CBE  CBF     0.00   0.0  0
 Q28  CONST_07  CAX   CBG  CBF  CBE     0.00   0.0  0
 Q28  CONST_08  CBB   CBC  CBD  CBE   180.00   0.0  0
 Q28  CONST_09  NAZ   CAY  CBD  CBE   180.00   0.0  0
 Q28  CONST_10  CAX   CAY  CBD  CBE     0.00   0.0  0
 Q28  CONST_11  CBA   CBB  CBC  CBD     0.00   0.0  0
 Q28  CONST_12  CBA   NAZ  CAY  CBD     0.00   0.0  0
 Q28  CONST_13  NAZ   CAY  CBD  CBC     0.00   0.0  0
 Q28  CONST_14  CAX   CAY  CBD  CBC   180.00   0.0  0
 Q28  CONST_15  NAZ   CBA  CBB  CBC     0.00   0.0  0
 Q28  CONST_16  CAY   CBD  CBC  CBB     0.00   0.0  0
 Q28  CONST_17  CAY   NAZ  CBA  CBB     0.00   0.0  0
 Q28  CONST_18  CAX   CAY  NAZ  CBA   180.00   0.0  0
 Q28  CONST_19  CAO   CAT  CAS  CAR     0.00   0.0  0
 Q28  CONST_20  CAO   CAP  CAQ  CAR     0.00   0.0  0
 Q28  CONST_21  CAP   CAQ  CAR  CAS     0.00   0.0  0
 Q28  CONST_22  CAP   CAO  CAT  CAS     0.00   0.0  0
 Q28  CONST_23  CAQ   CAR  CAS  CAT     0.00   0.0  0
 Q28  CONST_24  CAQ   CAP  CAO  CAT     0.00   0.0  0
 Q28  CONST_25  CAD   CAC  CAB  CAG     0.00   0.0  0
 Q28  CONST_26  CAD   CAE  CAF  CAG     0.00   0.0  0
 Q28  CONST_27  CAE   CAF  CAG  CAB     0.00   0.0  0
 Q28  CONST_28  CAE   CAD  CAC  CAB     0.00   0.0  0
 Q28  CONST_29  CAF   CAG  CAB  CAC     0.00   0.0  0
 Q28  CONST_30  CAF   CAE  CAD  CAC     0.00   0.0  0
 Q28  CONST_31  CAF   CBI  NBH  CAI     0.00   0.0  0
 Q28  CONST_32  CBI   NBH  CAI  NAH     0.00   0.0  0
 Q28  CONST_33  NBH   CAI  NAH  CAG     0.00   0.0  0
 Q28  CONST_34  NAW   CAX  CBG  CBF   180.00   0.0  0
 Q28  CONST_35  NAW   CAX  CAY  CBD   180.00   0.0  0
 Q28  CONST_36  NAW   CAX  CAY  NAZ     0.00   0.0  0
 Q28  CONST_37  CAT   CAS  CAR  CAU   180.00   0.0  0
 Q28  CONST_38  CAP   CAQ  CAR  CAU   180.00   0.0  0
 Q28  CONST_39  NAN   CAO  CAT  CAS   180.00   0.0  0
 Q28  CONST_40  NAN   CAO  CAP  CAQ   180.00   0.0  0
 Q28  CONST_41  CAA   CAB  CAG  NAH     0.00   0.0  0
 Q28  CONST_42  CAF   CAG  CAB  CAA   180.00   0.0  0
 Q28  CONST_43  CAD   CAC  CAB  CAA   180.00   0.0  0
 Q28  CONST_44  CAG   NAH  CAI  CAJ   180.00   0.0  0
 Q28  CONST_45  CBI   NBH  CAI  CAJ   180.00   0.0  0
 Q28  CONST_46  OBJ   CBI  NBH  CAI   180.00   0.0  0
 Q28  CONST_47  HBE   CBE  CBF  CBG   180.00   0.0  0
 Q28  CONST_48  HBG   CBG  CBF  CBE   180.00   0.0  0
 Q28  CONST_49  HBC   CBC  CBD  CBE     0.00   0.0  0
 Q28  CONST_50  HBF   CBF  CBE  CBD   180.00   0.0  0
 Q28  CONST_51  HBB   CBB  CBC  CBD   180.00   0.0  0
 Q28  CONST_52  HBA   CBA  CBB  CBC   180.00   0.0  0
 Q28  CONST_53  HAT   CAT  CAS  CAR   180.00   0.0  0
 Q28  CONST_54  HAP   CAP  CAQ  CAR   180.00   0.0  0
 Q28  CONST_55  HAQ   CAQ  CAR  CAS   180.00   0.0  0
 Q28  CONST_56  HAS   CAS  CAR  CAQ   180.00   0.0  0
 Q28  CONST_57  HAC   CAC  CAB  CAG   180.00   0.0  0
 Q28  CONST_58  HAE   CAE  CAF  CAG   180.00   0.0  0
 Q28  CONST_59  HAD   CAD  CAC  CAB   180.00   0.0  0
 Q28  CONST_60  HBH   NBH  CAI  NAH   180.00   0.0  0
 Q28  CONST_61  CAR   CAU  NAW  CAX   180.00   0.0  0
 Q28  CONST_62  CAU   NAW  CAX  CBG     0.00   0.0  0
 Q28  CONST_63  CAU   NAW  CAX  CAY   180.00   0.0  0
 Q28  CONST_64  CAL   NAN  CAO  CAT   180.00   0.0  0
 Q28  CONST_65  CAL   NAN  CAO  CAP     0.00   0.0  0
 Q28  CONST_66  HAW   NAW  CAX  CBG   180.00   0.0  0
 Q28  CONST_67  HAN   NAN  CAO  CAT     0.00   0.0  0
 Q28  CONST_68  OAV   CAU  NAW  CAX     0.00   0.0  0
 Q28  CONST_69  OAM   CAL  NAN  CAO     0.00   0.0  0
 Q28  CONST_70  CAK   CAL  NAN  CAO   180.00   0.0  0
 Q28  Var_01    CAS   CAR  CAU  NAW  -156.67  30.0  2
 Q28  Var_02    NAH   CAI  CAJ  CAK    -2.34  30.0  3
 Q28  Var_03    HAA1  CAA  CAB  CAG    55.25  30.0  2
 Q28  Var_04    CAI   CAJ  CAK  CAL  -178.95  30.0  3
 Q28  Var_05    CAJ   CAK  CAL  NAN  -173.50  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
 Q28  plan-1  CAU  0.020
 Q28  plan-1  CAR  0.020
 Q28  plan-1  CAS  0.020
 Q28  plan-1  CAT  0.020
 Q28  plan-1  CAQ  0.020
 Q28  plan-1  CAP  0.020
 Q28  plan-1  CAO  0.020
 Q28  plan-1  NAN  0.020
 Q28  plan-1  HAS  0.020
 Q28  plan-1  HAQ  0.020
 Q28  plan-1  HAT  0.020
 Q28  plan-1  HAP  0.020
 Q28  plan-2  CBG  0.020
 Q28  plan-2  CBF  0.020
 Q28  plan-2  CBE  0.020
 Q28  plan-2  CBD  0.020
 Q28  plan-2  CBC  0.020
 Q28  plan-2  CBB  0.020
 Q28  plan-2  CBA  0.020
 Q28  plan-2  NAZ  0.020
 Q28  plan-2  CAY  0.020
 Q28  plan-2  CAX  0.020
 Q28  plan-2  NAW  0.020
 Q28  plan-2  HBG  0.020
 Q28  plan-2  HBF  0.020
 Q28  plan-2  HBE  0.020
 Q28  plan-2  HBC  0.020
 Q28  plan-2  HBB  0.020
 Q28  plan-2  HBA  0.020
 Q28  plan-3  CAJ  0.020
 Q28  plan-3  CAI  0.020
 Q28  plan-3  NAH  0.020
 Q28  plan-3  CAG  0.020
 Q28  plan-3  CAB  0.020
 Q28  plan-3  CAA  0.020
 Q28  plan-3  CAC  0.020
 Q28  plan-3  CAD  0.020
 Q28  plan-3  CAE  0.020
 Q28  plan-3  CAF  0.020
 Q28  plan-3  CBI  0.020
 Q28  plan-3  OBJ  0.020
 Q28  plan-3  NBH  0.020
 Q28  plan-3  HBH  0.020
 Q28  plan-3  HAC  0.020
 Q28  plan-3  HAD  0.020
 Q28  plan-3  HAE  0.020
 Q28  plan-4  CAX  0.020
 Q28  plan-4  NAW  0.020
 Q28  plan-4  CAU  0.020
 Q28  plan-4  OAV  0.020
 Q28  plan-4  CAR  0.020
 Q28  plan-4  HAW  0.020
 Q28  plan-5  CAO  0.020
 Q28  plan-5  NAN  0.020
 Q28  plan-5  CAL  0.020
 Q28  plan-5  OAM  0.020
 Q28  plan-5  CAK  0.020
 Q28  plan-5  HAN  0.020

