# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:57:05 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5
#
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
 447  447  N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide  ligand  69  38  .  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_447
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
 447  CAT   C  CH2   0  -0.281  16.4141  -5.3625  3.7425
 447  CAQ   C  CH2   0  -0.219  16.9809  -6.5217  2.9234
 447  OBA   O  O2    0  -0.490  15.9721  -7.4470  2.5980
 447  CAR   C  CH2   0  -0.146  14.9986  -6.8931  1.7308
 447  CAU   C  CH2   0  -0.358  14.8656  -5.3788  1.9014
 447  NBL   N  NT    0  -0.420  15.0657  -5.0580  3.2955
 447  CAS   C  CH2   0  -0.286  14.5637  -3.7724  3.7210
 447  CAO   C  CH2   0  -0.488  15.2028  -2.5440  3.0638
 447  CAP   C  CH2   0  -0.195  14.6709  -1.2426  3.6199
 447  OBB   O  O2    0  -0.451  13.2828  -1.1635  3.3129
 447  CBH   C  CR6   0   0.356  12.5732  -0.1336  3.7701
 447  CAM   C  CR16  0  -0.471  13.0754   0.9140  4.5064
 447  CBG   C  CR6   0   0.294  11.1826  -0.1702  3.4578
 447  OAZ   O  O2    0  -0.487  10.6839  -1.2248  2.7676
 447  CAA   C  CH3   0  -0.410  10.8349  -1.1413  1.3545
 447  CAN   C  CR16  0  -0.401  10.3574   0.8305  3.8860
 447  C5    C  CR66  0  -0.039  10.8548   1.9069  4.6486
 447  C4    C  CR66  0   0.255  12.2277   1.9436  4.9585
 447  N3    N  N     0  -0.464  12.7701   2.9484  5.6982
 447  C2    C  CR16  0   0.048  11.9427   3.8660  6.1062
 447  N1    N  N     0  -0.486  10.6253   3.9453  5.8807
 447  C6    C  CR6   0   0.543  10.0686   2.9935  5.1593
 447  NAY   N  NH1   0  -0.782   8.7444   3.0382  4.8934
 447  CBE   C  CR6   0   0.363   7.7577   3.9387  5.3041
 447  CAK   C  CR16  0  -0.358   6.5093   3.8146  4.6925
 447  CAI   C  CR16  0  -0.300   5.4384   4.6196  5.0367
 447  CAJ   C  CR16  0  -0.290   7.9111   4.9174  6.2870
 447  CAH   C  CR16  0  -0.347   6.8400   5.7231  6.6305
 447  CBD   C  CR6   0   0.369   5.5916   5.5942  6.0236
 447  NAX   N  NH1   0  -0.758   4.5856   6.4676  6.4513
 447  CBC   C  C     0   0.527   3.2764   6.4978  6.1038
 447  OAB   O  O     0  -0.465   2.7548   5.6943  5.3482
 447  CBF   C  CR6   0  -0.040   2.4806   7.5955  6.7335
 447  CAF   C  CR16  0  -0.265   1.1093   7.3986  6.8872
 447  CAD   C  CR16  0  -0.241   0.3185   8.3854  7.4539
 447  CAC   C  CR16  0  -0.249   0.8860   9.5881  7.8557
 447  CAE   C  CR16  0  -0.239   2.2478   9.7986  7.6891
 447  CAG   C  CR16  0  -0.297   3.0431   8.8074  7.1326
 447  HAT1  H  HCH2  0   0.226  16.3821  -5.6234  4.8055
 447  HAT2  H  HCH2  0   0.201  17.1117  -4.5169  3.6482
 447  HAQ1  H  HCH2  0   0.208  17.4742  -6.1451  2.0173
 447  HAQ2  H  HCH2  0   0.248  17.7409  -7.0496  3.5009
 447  HAR1  H  HCH2  0   0.201  15.2333  -7.1245  0.6839
 447  HAR2  H  HCH2  0   0.218  14.0512  -7.3790  1.9751
 447  HAU1  H  HCH2  0   0.209  15.5543  -4.8493  1.2244
 447  HAU2  H  HCH2  0   0.252  13.8582  -5.0825  1.6002
 447  HAS1  H  HCH2  0   0.238  13.4854  -3.7557  3.5411
 447  HAS2  H  HCH2  0   0.227  14.6958  -3.7009  4.8064
 447  HAO1  H  HCH2  0   0.241  16.2830  -2.5403  3.2312
 447  HAO2  H  HCH2  0   0.240  15.0578  -2.5652  1.9801
 447  HAP1  H  HCH2  0   0.230  14.8149  -1.2032  4.7060
 447  HAP2  H  HCH2  0   0.245  15.1992  -0.3901  3.1813
 447  HAM   H  HCR6  0   0.288  14.1227   0.9790  4.7679
 447  HAN   H  HCR6  0   0.264   9.3091   0.7463  3.6265
 447  HAA1  H  HCH3  0   0.242  10.3934  -2.0423  0.9341
 447  HAA2  H  HCH3  0   0.223  10.3110  -0.2700  0.9533
 447  HAA3  H  HCH3  0   0.227  11.8837  -1.0932  1.0554
 447  H2    H  HCR6  0   0.249  12.3584   4.6726  6.7018
 447  HAY   H  HNH1  0   0.431   8.3947   2.3222  4.2780
 447  HAK   H  HCR6  0   0.273   6.3625   3.0658  3.9227
 447  HAJ   H  HCR6  0   0.288   8.8564   5.0557  6.7838
 447  HAI   H  HCR6  0   0.283   4.4980   4.4773  4.5314
 447  HAH   H  HCR6  0   0.272   6.9863   6.4727  7.3995
 447  HAX   H  HNH1  0   0.423   4.8781   7.1159  7.1659
 447  HAF   H  HCR6  0   0.263   0.6608   6.4669  6.5695
 447  HAG   H  HCR6  0   0.263   4.0979   9.0081  6.9910
 447  HAD   H  HCR6  0   0.264  -0.7426   8.2162  7.5807
 447  HAC   H  HCR6  0   0.266   0.2680  10.3616  8.2927
 447  HAE   H  HCR6  0   0.267   2.6933  10.7380  7.9881

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
 447  CAT  CAQ   single    1.528  0.020  1.528
 447  CAT  NBL   single    1.453  0.020  1.453
 447  CAQ  OBA   single    1.407  0.020  1.407
 447  OBA  CAR   single    1.417  0.020  1.417
 447  CAR  CAU   single    1.530  0.020  1.530
 447  CAU  NBL   single    1.444  0.020  1.444
 447  NBL  CAS   single    1.444  0.020  1.444
 447  CAS  CAO   single    1.533  0.020  1.533
 447  CAO  CAP   single    1.512  0.020  1.512
 447  CAP  OBB   single    1.424  0.020  1.424
 447  OBB  CBH   single    1.332  0.020  1.332
 447  CBH  CAM   aromatic  1.375  0.020  1.375
 447  CBH  CBG   aromatic  1.426  0.020  1.426
 447  CAM  C4    aromatic  1.408  0.020  1.408
 447  CBG  OAZ   single    1.355  0.020  1.355
 447  CBG  CAN   aromatic  1.366  0.020  1.366
 447  OAZ  CAA   single    1.424  0.020  1.424
 447  CAN  C5    aromatic  1.410  0.020  1.410
 447  C5   C4    aromatic  1.408  0.020  1.408
 447  C5   C6    aromatic  1.435  0.020  1.435
 447  C4   N3    aromatic  1.360  0.020  1.360
 447  N3   C2    aromatic  1.301  0.020  1.301
 447  C2   N1    aromatic  1.339  0.020  1.339
 447  N1   C6    aromatic  1.318  0.020  1.318
 447  C6   NAY   single    1.351  0.020  1.351
 447  NAY  CBE   single    1.398  0.020  1.398
 447  CBE  CAK   aromatic  1.396  0.020  1.396
 447  CBE  CAJ   aromatic  1.396  0.020  1.396
 447  CAK  CAI   aromatic  1.383  0.020  1.383
 447  CAI  CBD   aromatic  1.395  0.020  1.395
 447  CAJ  CAH   aromatic  1.384  0.020  1.384
 447  CAH  CBD   aromatic  1.394  0.020  1.394
 447  CBD  NAX   single    1.399  0.020  1.399
 447  NAX  CBC   single    1.355  0.020  1.355
 447  CBC  OAB   double    1.220  0.020  1.220
 447  CBC  CBF   single    1.495  0.020  1.495
 447  CBF  CAF   aromatic  1.394  0.020  1.394
 447  CBF  CAG   aromatic  1.394  0.020  1.394
 447  CAF  CAD   aromatic  1.386  0.020  1.386
 447  CAD  CAC   aromatic  1.389  0.020  1.389
 447  CAC  CAE   aromatic  1.388  0.020  1.388
 447  CAE  CAG   aromatic  1.387  0.020  1.387
 447  CAT  HAT1  single    0.970  0.020  1.090
 447  CAT  HAT2  single    0.970  0.020  1.090
 447  CAQ  HAQ1  single    0.970  0.020  1.090
 447  CAQ  HAQ2  single    0.970  0.020  1.090
 447  CAR  HAR1  single    0.970  0.020  1.090
 447  CAR  HAR2  single    0.970  0.020  1.090
 447  CAU  HAU1  single    0.970  0.020  1.090
 447  CAU  HAU2  single    0.970  0.020  1.090
 447  CAS  HAS1  single    0.970  0.020  1.090
 447  CAS  HAS2  single    0.970  0.020  1.090
 447  CAO  HAO1  single    0.970  0.020  1.090
 447  CAO  HAO2  single    0.970  0.020  1.090
 447  CAP  HAP1  single    0.970  0.020  1.090
 447  CAP  HAP2  single    0.970  0.020  1.090
 447  CAM  HAM   single    0.930  0.020  1.080
 447  CAN  HAN   single    0.930  0.020  1.080
 447  CAA  HAA1  single    0.970  0.020  1.090
 447  CAA  HAA2  single    0.970  0.020  1.090
 447  CAA  HAA3  single    0.970  0.020  1.090
 447  C2   H2    single    0.930  0.020  1.080
 447  NAY  HAY   single    0.860  0.020  1.020
 447  CAK  HAK   single    0.930  0.020  1.080
 447  CAJ  HAJ   single    0.930  0.020  1.080
 447  CAI  HAI   single    0.930  0.020  1.080
 447  CAH  HAH   single    0.930  0.020  1.080
 447  NAX  HAX   single    0.860  0.020  1.020
 447  CAF  HAF   single    0.930  0.020  1.080
 447  CAG  HAG   single    0.930  0.020  1.080
 447  CAD  HAD   single    0.930  0.020  1.080
 447  CAC  HAC   single    0.930  0.020  1.080
 447  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
 447  HAT2  CAT  HAT1  106.55  3.000
 447  HAT2  CAT  NBL   113.64  3.000
 447  HAT1  CAT  NBL   108.75  3.000
 447  HAT2  CAT  CAQ   107.57  3.000
 447  HAT1  CAT  CAQ   110.51  3.000
 447  NBL   CAT  CAQ   109.77  3.000
 447  HAQ2  CAQ  HAQ1  106.85  3.000
 447  HAQ2  CAQ  OBA   107.68  3.000
 447  HAQ1  CAQ  OBA   110.90  3.000
 447  HAQ2  CAQ  CAT   109.98  3.000
 447  HAQ1  CAQ  CAT   110.41  3.000
 447  OBA   CAQ  CAT   110.91  3.000
 447  CAR   OBA  CAQ   112.16  3.000
 447  HAR2  CAR  HAR1  107.76  3.000
 447  HAR2  CAR  CAU   109.88  3.000
 447  HAR1  CAR  CAU   109.49  3.000
 447  HAR2  CAR  OBA   106.57  3.000
 447  HAR1  CAR  OBA   110.76  3.000
 447  CAU   CAR  OBA   112.25  3.000
 447  HAU2  CAU  HAU1  106.06  3.000
 447  HAU2  CAU  NBL   109.49  3.000
 447  HAU1  CAU  NBL   113.57  3.000
 447  HAU2  CAU  CAR   108.54  3.000
 447  HAU1  CAU  CAR   110.67  3.000
 447  NBL   CAU  CAR   108.39  3.000
 447  CAS   NBL  CAU   115.71  3.000
 447  CAS   NBL  CAT   114.74  3.000
 447  CAU   NBL  CAT   112.27  3.000
 447  HAS2  CAS  HAS1  106.32  3.000
 447  HAS2  CAS  CAO   108.79  3.000
 447  HAS1  CAS  CAO   109.18  3.000
 447  HAS2  CAS  NBL   107.94  3.000
 447  HAS1  CAS  NBL   107.94  3.000
 447  CAO   CAS  NBL   116.24  3.000
 447  HAO2  CAO  HAO1  106.43  3.000
 447  HAO2  CAO  CAP   109.55  3.000
 447  HAO1  CAO  CAP   106.77  3.000
 447  HAO2  CAO  CAS   110.74  3.000
 447  HAO1  CAO  CAS   110.43  3.000
 447  CAP   CAO  CAS   112.67  3.000
 447  HAP2  CAP  HAP1  107.79  3.000
 447  HAP2  CAP  OBB   109.93  3.000
 447  HAP1  CAP  OBB   109.85  3.000
 447  HAP2  CAP  CAO   110.68  3.000
 447  HAP1  CAP  CAO   110.43  3.000
 447  OBB   CAP  CAO   108.15  3.000
 447  CBH   OBB  CAP   119.24  3.000
 447  CBG   CBH  CAM   119.53  3.000
 447  CBG   CBH  OBB   115.13  3.000
 447  CAM   CBH  OBB   125.33  3.000
 447  HAM   CAM  C4    117.48  3.000
 447  HAM   CAM  CBH   121.92  3.000
 447  C4    CAM  CBH   120.60  3.000
 447  CAN   CBG  OAZ   120.48  3.000
 447  CAN   CBG  CBH   120.12  3.000
 447  OAZ   CBG  CBH   119.36  3.000
 447  CAA   OAZ  CBG   114.88  3.000
 447  HAA3  CAA  HAA2  108.96  3.000
 447  HAA3  CAA  HAA1  108.69  3.000
 447  HAA2  CAA  HAA1  108.90  3.000
 447  HAA3  CAA  OAZ   112.11  3.000
 447  HAA2  CAA  OAZ   111.12  3.000
 447  HAA1  CAA  OAZ   106.98  3.000
 447  HAN   CAN  C5    122.03  3.000
 447  HAN   CAN  CBG   116.91  3.000
 447  C5    CAN  CBG   121.05  3.000
 447  C6    C5   C4    115.85  3.000
 447  C6    C5   CAN   125.26  3.000
 447  C4    C5   CAN   118.89  3.000
 447  N3    C4   C5    121.85  3.000
 447  N3    C4   CAM   118.33  3.000
 447  C5    C4   CAM   119.81  3.000
 447  C2    N3   C4    115.96  3.000
 447  H2    C2   N1    115.16  3.000
 447  H2    C2   N3    116.92  3.000
 447  N1    C2   N3    127.93  3.000
 447  C6    N1   C2    117.71  3.000
 447  NAY   C6   N1    119.85  3.000
 447  NAY   C6   C5    119.46  3.000
 447  N1    C6   C5    120.69  3.000
 447  HAY   NAY  CBE   113.12  3.000
 447  HAY   NAY  C6    115.92  3.000
 447  CBE   NAY  C6    130.94  3.000
 447  CAJ   CBE  CAK   117.99  3.000
 447  CAJ   CBE  NAY   125.54  3.000
 447  CAK   CBE  NAY   116.45  3.000
 447  HAK   CAK  CAI   118.29  3.000
 447  HAK   CAK  CBE   119.59  3.000
 447  CAI   CAK  CBE   122.12  3.000
 447  HAI   CAI  CBD   121.33  3.000
 447  HAI   CAI  CAK   118.84  3.000
 447  CBD   CAI  CAK   119.83  3.000
 447  HAJ   CAJ  CAH   119.35  3.000
 447  HAJ   CAJ  CBE   120.76  3.000
 447  CAH   CAJ  CBE   119.88  3.000
 447  HAH   CAH  CBD   119.59  3.000
 447  HAH   CAH  CAJ   118.32  3.000
 447  CBD   CAH  CAJ   122.09  3.000
 447  NAX   CBD  CAH   116.94  3.000
 447  NAX   CBD  CAI   124.97  3.000
 447  CAH   CBD  CAI   118.09  3.000
 447  HAX   NAX  CBC   116.60  3.000
 447  HAX   NAX  CBD   114.17  3.000
 447  CBC   NAX  CBD   129.07  3.000
 447  CBF   CBC  OAB   121.12  3.000
 447  CBF   CBC  NAX   115.01  3.000
 447  OAB   CBC  NAX   123.86  3.000
 447  CAG   CBF  CAF   119.21  3.000
 447  CAG   CBF  CBC   122.96  3.000
 447  CAF   CBF  CBC   117.80  3.000
 447  HAF   CAF  CAD   119.79  3.000
 447  HAF   CAF  CBF   119.81  3.000
 447  CAD   CAF  CBF   120.39  3.000
 447  HAD   CAD  CAC   120.14  3.000
 447  HAD   CAD  CAF   119.76  3.000
 447  CAC   CAD  CAF   120.11  3.000
 447  HAC   CAC  CAE   120.02  3.000
 447  HAC   CAC  CAD   120.15  3.000
 447  CAE   CAC  CAD   119.83  3.000
 447  HAE   CAE  CAG   119.69  3.000
 447  HAE   CAE  CAC   120.17  3.000
 447  CAG   CAE  CAC   120.14  3.000
 447  HAG   CAG  CAE   118.58  3.000
 447  HAG   CAG  CBF   121.09  3.000
 447  CAE   CAG  CBF   120.30  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
 447  CONST_01  C5    C4   CAM  CBH     0.00   0.0  0
 447  CONST_02  N3    C4   CAM  CBH   180.00   0.0  0
 447  CONST_03  C5    CAN  CBG  CBH     0.00   0.0  0
 447  CONST_04  CAN   CBG  CBH  CAM     0.00   0.0  0
 447  CONST_05  CAN   C5   C4   CAM     0.00   0.0  0
 447  CONST_06  C6    C5   C4   CAM   180.00   0.0  0
 447  CONST_07  C2    N3   C4   CAM   180.00   0.0  0
 447  CONST_08  C4    CAM  CBH  CBG     0.00   0.0  0
 447  CONST_09  C4    C5   CAN  CBG     0.00   0.0  0
 447  CONST_10  C6    C5   CAN  CBG   180.00   0.0  0
 447  CONST_11  N3    C4   C5   CAN   180.00   0.0  0
 447  CONST_12  N1    C6   C5   CAN   180.00   0.0  0
 447  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 447  CONST_14  C2    N1   C6   C5      0.00   0.0  0
 447  CONST_15  N1    C6   C5   C4      0.00   0.0  0
 447  CONST_16  N1    C2   N3   C4      0.00   0.0  0
 447  CONST_17  C6    C5   C4   N3      0.00   0.0  0
 447  CONST_18  C6    N1   C2   N3      0.00   0.0  0
 447  CONST_19  CBD   CAI  CAK  CBE     0.00   0.0  0
 447  CONST_20  CBD   CAH  CAJ  CBE     0.00   0.0  0
 447  CONST_21  CAH   CAJ  CBE  CAK     0.00   0.0  0
 447  CONST_22  CAH   CBD  CAI  CAK     0.00   0.0  0
 447  CONST_23  CAJ   CBE  CAK  CAI     0.00   0.0  0
 447  CONST_24  CAJ   CAH  CBD  CAI     0.00   0.0  0
 447  CONST_25  CAC   CAD  CAF  CBF     0.00   0.0  0
 447  CONST_26  CAC   CAE  CAG  CBF     0.00   0.0  0
 447  CONST_27  CAE   CAG  CBF  CAF     0.00   0.0  0
 447  CONST_28  CAE   CAC  CAD  CAF     0.00   0.0  0
 447  CONST_29  CAG   CBF  CAF  CAD     0.00   0.0  0
 447  CONST_30  CAG   CAE  CAC  CAD     0.00   0.0  0
 447  CONST_31  C4    CAM  CBH  OBB   180.00   0.0  0
 447  CONST_32  CAN   CBG  CBH  OBB   180.00   0.0  0
 447  CONST_33  OAZ   CBG  CBH  CAM   180.00   0.0  0
 447  CONST_34  C5    CAN  CBG  OAZ   180.00   0.0  0
 447  CONST_35  NAY   C6   C5   CAN     0.00   0.0  0
 447  CONST_36  NAY   C6   C5   C4    180.00   0.0  0
 447  CONST_37  NAY   C6   N1   C2    180.00   0.0  0
 447  CONST_38  CAI   CAK  CBE  NAY   180.00   0.0  0
 447  CONST_39  CAH   CAJ  CBE  NAY   180.00   0.0  0
 447  CONST_40  NAX   CBD  CAI  CAK   180.00   0.0  0
 447  CONST_41  NAX   CBD  CAH  CAJ   180.00   0.0  0
 447  CONST_42  CAD   CAF  CBF  CBC   180.00   0.0  0
 447  CONST_43  CAE   CAG  CBF  CBC   180.00   0.0  0
 447  CONST_44  HAN   CAN  CBG  CBH   180.00   0.0  0
 447  CONST_45  HAM   CAM  CBH  CBG   180.00   0.0  0
 447  CONST_46  H2    C2   N3   C4    180.00   0.0  0
 447  CONST_47  HAI   CAI  CAK  CBE   180.00   0.0  0
 447  CONST_48  HAH   CAH  CAJ  CBE   180.00   0.0  0
 447  CONST_49  HAJ   CAJ  CBE  CAK   180.00   0.0  0
 447  CONST_50  HAK   CAK  CBE  CAJ   180.00   0.0  0
 447  CONST_51  HAD   CAD  CAF  CBF   180.00   0.0  0
 447  CONST_52  HAE   CAE  CAG  CBF   180.00   0.0  0
 447  CONST_53  HAG   CAG  CBF  CAF   180.00   0.0  0
 447  CONST_54  HAC   CAC  CAD  CAF   180.00   0.0  0
 447  CONST_55  HAF   CAF  CAD  CAC   180.00   0.0  0
 447  CONST_56  CBF   CBC  NAX  CBD   180.00   0.0  0
 447  CONST_57  CBC   NAX  CBD  CAI     0.00   0.0  0
 447  CONST_58  CBC   NAX  CBD  CAH   180.00   0.0  0
 447  CONST_59  HAX   NAX  CBD  CAI   180.00   0.0  0
 447  CONST_60  OAB   CBC  NAX  CBD     0.00   0.0  0
 447  Var_01    CAR   CAU  NBL  CAT    64.84  30.0  1
 447  Var_02    CAU   NBL  CAT  CAQ   -28.88  30.0  1
 447  Var_03    CAU   CAR  OBA  CAQ   -27.94  30.0  1
 447  Var_04    NBL   CAT  CAQ  OBA   -35.08  30.0  1
 447  Var_05    NBL   CAU  CAR  OBA   -35.10  30.0  1
 447  Var_06    CBE   NAY  C6   C5    177.21  30.0  2
 447  Var_07    CAK   CBE  NAY  C6    170.95  30.0  2
 447  Var_08    HAQ1  CAQ  OBA  CAR   -57.49  30.0  1
 447  Var_09    CAO   CAS  NBL  CAT    70.48  30.0  3
 447  Var_10    CAM   CBH  OBB  CAP     1.82  30.0  2
 447  Var_11    CAN   CBG  OAZ  CAA    98.74  30.0  3
 447  Var_12    CAF   CBF  CBC  NAX  -154.25  30.0  2
 447  Var_13    CAP   CAO  CAS  NBL  -176.94  30.0  3
 447  Var_14    HAP1  CAP  OBB  CBH    55.58  30.0  1
 447  Var_15    HAA1  CAA  OAZ  CBG  -179.88  30.0  3
 447  Var_16    OBB   CAP  CAO  CAS   -63.62  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
 447  plan-1  NAY  0.020
 447  plan-1  CBE  0.020
 447  plan-1  CAK  0.020
 447  plan-1  CAI  0.020
 447  plan-1  CAJ  0.020
 447  plan-1  CAH  0.020
 447  plan-1  CBD  0.020
 447  plan-1  NAX  0.020
 447  plan-1  HAK  0.020
 447  plan-1  HAJ  0.020
 447  plan-1  HAI  0.020
 447  plan-1  HAH  0.020
 447  plan-2  CBC  0.020
 447  plan-2  CBF  0.020
 447  plan-2  CAF  0.020
 447  plan-2  CAD  0.020
 447  plan-2  CAC  0.020
 447  plan-2  CAE  0.020
 447  plan-2  CAG  0.020
 447  plan-2  HAF  0.020
 447  plan-2  HAG  0.020
 447  plan-2  HAD  0.020
 447  plan-2  HAC  0.020
 447  plan-2  HAE  0.020
 447  plan-3  OBB  0.020
 447  plan-3  CBH  0.020
 447  plan-3  CAM  0.020
 447  plan-3  CBG  0.020
 447  plan-3  OAZ  0.020
 447  plan-3  CAN  0.020
 447  plan-3  C5   0.020
 447  plan-3  C4   0.020
 447  plan-3  N3   0.020
 447  plan-3  C2   0.020
 447  plan-3  N1   0.020
 447  plan-3  C6   0.020
 447  plan-3  NAY  0.020
 447  plan-3  HAM  0.020
 447  plan-3  HAN  0.020
 447  plan-3  H2   0.020
 447  plan-4  CBD  0.020
 447  plan-4  NAX  0.020
 447  plan-4  CBC  0.020
 447  plan-4  OAB  0.020
 447  plan-4  CBF  0.020
 447  plan-4  HAX  0.020

