# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:19:55 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
#
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
 SS6  SS6  1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  68  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SS6
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
 SS6  C4    C  CR66  0   0.202   -6.4331  -2.2602  -0.2488
 SS6  C5    C  CR66  0  -0.002   -6.2641  -0.8729  -0.0722
 SS6  C6    C  CR6   0   0.531   -4.9055  -0.4056  -0.2004
 SS6  N1    N  N     0  -0.484   -3.9253  -1.2397  -0.4572
 SS6  N3    N  N     0  -0.450   -5.3938  -3.0960  -0.5185
 SS6  CBA   C  CR6   0   0.101    4.7902  -3.6931  -0.7718
 SS6  CAP   C  CR16  0  -0.323    5.0524  -2.3268  -0.7826
 SS6  CAJ   C  CR16  0  -0.301    3.7065  -4.1574  -0.0293
 SS6  CAH   C  CR16  0  -0.235    2.9187  -3.2791   0.7006
 SS6  CAM   C  CR16  0  -0.320    3.1952  -1.9203   0.7063
 SS6  CBE   C  CR6   0   0.322    4.2612  -1.4490  -0.0524
 SS6  NBK   N  NR5   0  -0.451    4.5638  -0.0706  -0.0806
 SS6  NAV   N  N     0  -0.313    5.8392   0.3371   0.0395
 SS6  CBF   C  CR5   0   0.355    5.8100   1.6475  -0.0580
 SS6  CBL   C  CT    0  -0.190    7.0573   2.4856   0.0378
 SS6  CAC   C  CH3   0  -0.634    6.9085   3.4751   1.1995
 SS6  CAD   C  CH3   0  -0.638    8.2897   1.6139   0.2713
 SS6  CAB   C  CH3   0  -0.634    7.2310   3.2683  -1.2701
 SS6  CAR   C  CR15  0  -0.540    4.4932   2.1130  -0.2698
 SS6  CBG   C  CR5   0   0.642    3.7230   0.9763  -0.2907
 SS6  NAX   N  NH1   0  -0.798    2.3787   0.7670  -0.5263
 SS6  CAZ   C  C     0   0.734    1.4030   1.6788  -0.2014
 SS6  OAF   O  O     0  -0.485    1.6510   2.7473   0.3209
 SS6  CBC   C  CR6   0   0.415   -1.0621   1.8989  -0.3040
 SS6  CAQ   C  CR16  0  -0.439   -2.1974   1.0837  -0.2835
 SS6  CAK   C  CR16  0  -0.332   -1.1791   3.2767  -0.1420
 SS6  CAG   C  CR16  0  -0.235   -2.4447   3.8147   0.0513
 SS6  CAL   C  CR16  0  -0.385   -3.5750   3.0235   0.0775
 SS6  CBD   C  CR6   0   0.393   -3.4593   1.6393  -0.0966
 SS6  NAY   N  NH1   0  -0.787   -4.6507   0.9171  -0.0507
 SS6  CAS   C  CR16  0  -0.418   -7.3734  -0.0571   0.2068
 SS6  CBB   C  CR6   0   0.345   -8.6436  -0.5964   0.3190
 SS6  NAE   N  NH2   0  -0.860   -9.7289   0.1731   0.6519
 SS6  CAN   C  CR16  0  -0.307   -8.8034  -1.9933   0.1360
 SS6  CAO   C  CR16  0  -0.300   -7.7334  -2.7950  -0.1397
 SS6  C2    C  CR16  0   0.039   -4.2232  -2.5419  -0.6029
 SS6  HAA   H  HCH3  0   0.253    6.5802  -4.8603  -0.9874
 SS6  HAAA  H  HCH3  0   0.247    5.1623  -5.5835  -1.7341
 SS6  HAAB  H  HCH3  0   0.248    5.9664  -4.2121  -2.4987
 SS6  HAP   H  HCR6  0   0.263    5.8792  -1.9375  -1.3637
 SS6  HAJ   H  HCR6  0   0.254    3.4770  -5.2159  -0.0201
 SS6  HAH   H  HCR6  0   0.264    2.0869  -3.6558   1.2811
 SS6  HAM   H  HCR6  0   0.279    2.5996  -1.2462   1.3071
 SS6  HAC   H  HCH3  0   0.229    6.7934   2.9537   2.1512
 SS6  HACA  H  HCH3  0   0.228    7.7934   4.1109   1.2697
 SS6  HACB  H  HCH3  0   0.228    6.0428   4.1260   1.0658
 SS6  HAD   H  HCH3  0   0.226    8.4330   0.8904  -0.5320
 SS6  HADA  H  HCH3  0   0.226    9.1814   2.2416   0.3191
 SS6  HADB  H  HCH3  0   0.226    8.2230   1.0608   1.2091
 SS6  HAB   H  HCH3  0   0.227    6.3907   3.9406  -1.4532
 SS6  HABA  H  HCH3  0   0.228    8.1361   3.8779  -1.2289
 SS6  HABB  H  HCH3  0   0.229    7.3168   2.5975  -2.1266
 SS6  HAR   H  HCR5  0   0.267    4.1629   3.1269  -0.4085
 SS6  HNAW  H  HNH1  0   0.415    0.0607   0.2907  -0.8486
 SS6  HAQ   H  HCR6  0   0.302   -2.0912   0.0171  -0.4074
 SS6  HAK   H  HCR6  0   0.272   -0.3200   3.9254  -0.1696
 SS6  HAG   H  HCR6  0   0.262   -2.5471   4.8845   0.1771
 SS6  HAL   H  HCR6  0   0.269   -4.5486   3.4732   0.2318
 SS6  HAS   H  HCR6  0   0.254   -7.2718   1.0126   0.3450
 SS6  HNAE  H  HNH2  0   0.385   -9.6446   1.1642   0.4947
 SS6  HNAA  H  HNH2  0   0.386  -10.6326  -0.1823   0.3863
 SS6  HAN   H  HCR6  0   0.273   -9.7931  -2.4264   0.2196
 SS6  HAO   H  HCR6  0   0.264   -7.8665  -3.8603  -0.2778
 SS6  H2    H  HCR6  0   0.247   -3.3786  -3.1891  -0.8155
 SS6  H29   H  HNH1  0   0.421    2.1204  -0.0955  -0.9839
 SS6  H30   H  HNH1  0   0.431   -5.4531   1.4986   0.1243
 SS6  NAW   N  NH1   0  -0.795    0.1518   1.2436  -0.5313
 SS6  CAA   C  CH3   0  -0.724    5.6662  -4.6375  -1.5413

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
 SS6  C4   C5    aromatic  1.409  0.020  1.409
 SS6  C4   N3    aromatic  1.361  0.020  1.361
 SS6  C4   CAO   aromatic  1.410  0.020  1.410
 SS6  C5   C6    aromatic  1.442  0.020  1.442
 SS6  C5   CAS   aromatic  1.405  0.020  1.405
 SS6  C6   N1    aromatic  1.312  0.020  1.312
 SS6  C6   NAY   single    1.355  0.020  1.355
 SS6  N1   C2    aromatic  1.344  0.020  1.344
 SS6  N3   C2    aromatic  1.298  0.020  1.298
 SS6  CAA  CBA   single    1.500  0.020  1.500
 SS6  CAA  HAA   single    0.970  0.020  1.090
 SS6  CAA  HAAA  single    0.970  0.020  1.090
 SS6  CAA  HAAB  single    0.970  0.020  1.090
 SS6  CBA  CAP   aromatic  1.391  0.020  1.391
 SS6  CBA  CAJ   aromatic  1.393  0.020  1.393
 SS6  CAP  CBE   aromatic  1.389  0.020  1.389
 SS6  CAP  HAP   single    0.930  0.020  1.080
 SS6  CAJ  CAH   aromatic  1.387  0.020  1.387
 SS6  CAJ  HAJ   single    0.930  0.020  1.080
 SS6  CAH  CAM   aromatic  1.387  0.020  1.387
 SS6  CAH  HAH   single    0.930  0.020  1.080
 SS6  CAM  CBE   aromatic  1.391  0.020  1.391
 SS6  CAM  HAM   single    0.930  0.020  1.080
 SS6  CBE  NBK   single    1.411  0.020  1.411
 SS6  NBK  NAV   aromatic  1.344  0.020  1.344
 SS6  NBK  CBG   aromatic  1.359  0.020  1.359
 SS6  NAV  CBF   aromatic  1.314  0.020  1.314
 SS6  CBF  CBL   single    1.506  0.020  1.506
 SS6  CBF  CAR   aromatic  1.413  0.020  1.413
 SS6  CBL  CAC   single    1.533  0.020  1.533
 SS6  CBL  CAD   single    1.527  0.020  1.527
 SS6  CBL  CAB   single    1.534  0.020  1.534
 SS6  CAC  HAC   single    0.970  0.020  1.090
 SS6  CAC  HACA  single    0.970  0.020  1.090
 SS6  CAC  HACB  single    0.970  0.020  1.090
 SS6  CAD  HAD   single    0.970  0.020  1.090
 SS6  CAD  HADA  single    0.970  0.020  1.090
 SS6  CAD  HADB  single    0.970  0.020  1.090
 SS6  CAB  HAB   single    0.970  0.020  1.090
 SS6  CAB  HABA  single    0.970  0.020  1.090
 SS6  CAB  HABB  single    0.970  0.020  1.090
 SS6  CAR  CBG   aromatic  1.373  0.020  1.373
 SS6  CAR  HAR   single    0.930  0.020  1.080
 SS6  NAX  CBG   single    1.381  0.020  1.381
 SS6  NAX  CAZ   single    1.374  0.020  1.374
 SS6  CAZ  OAF   double    1.215  0.020  1.215
 SS6  CAZ  NAW   single    1.365  0.020  1.365
 SS6  NAW  CBC   single    1.398  0.020  1.398
 SS6  NAW  HNAW  single    0.860  0.020  1.020
 SS6  CBC  CAQ   aromatic  1.398  0.020  1.398
 SS6  CBC  CAK   aromatic  1.392  0.020  1.392
 SS6  CAQ  CBD   aromatic  1.391  0.020  1.391
 SS6  CAQ  HAQ   single    0.930  0.020  1.080
 SS6  CAK  CAG   aromatic  1.389  0.020  1.389
 SS6  CAK  HAK   single    0.930  0.020  1.080
 SS6  CAG  CAL   aromatic  1.380  0.020  1.380
 SS6  CAG  HAG   single    0.930  0.020  1.080
 SS6  CAL  CBD   aromatic  1.400  0.020  1.400
 SS6  CAL  HAL   single    0.930  0.020  1.080
 SS6  CBD  NAY   single    1.394  0.020  1.394
 SS6  CAS  CBB   aromatic  1.384  0.020  1.384
 SS6  CAS  HAS   single    0.930  0.020  1.080
 SS6  CBB  NAE   single    1.371  0.020  1.371
 SS6  CBB  CAN   aromatic  1.418  0.020  1.418
 SS6  NAE  HNAE  single    0.890  0.020  1.040
 SS6  NAE  HNAA  single    0.890  0.020  1.040
 SS6  CAN  CAO   aromatic  1.365  0.020  1.365
 SS6  CAN  HAN   single    0.930  0.020  1.080
 SS6  CAO  HAO   single    0.930  0.020  1.080
 SS6  C2   H2    single    0.930  0.020  1.080
 SS6  NAX  H29   single    0.860  0.020  1.020
 SS6  NAY  H30   single    0.860  0.020  1.020

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
 SS6  CAO   C4   N3    119.12  3.000
 SS6  CAO   C4   C5    118.32  3.000
 SS6  N3    C4   C5    122.56  3.000
 SS6  CAS   C5   C6    124.97  3.000
 SS6  CAS   C5   C4    120.13  3.000
 SS6  C6    C5   C4    114.89  3.000
 SS6  NAY   C6   N1    120.10  3.000
 SS6  NAY   C6   C5    118.91  3.000
 SS6  N1    C6   C5    120.99  3.000
 SS6  C2    N1   C6    118.13  3.000
 SS6  C2    N3   C4    116.07  3.000
 SS6  CAJ   CBA  CAP   118.56  3.000
 SS6  CAJ   CBA  CAA   121.17  3.000
 SS6  CAP   CBA  CAA   120.27  3.000
 SS6  HAP   CAP  CBE   119.32  3.000
 SS6  HAP   CAP  CBA   120.08  3.000
 SS6  CBE   CAP  CBA   120.60  3.000
 SS6  HAJ   CAJ  CAH   119.60  3.000
 SS6  HAJ   CAJ  CBA   119.67  3.000
 SS6  CAH   CAJ  CBA   120.73  3.000
 SS6  HAH   CAH  CAM   119.48  3.000
 SS6  HAH   CAH  CAJ   119.90  3.000
 SS6  CAM   CAH  CAJ   120.62  3.000
 SS6  HAM   CAM  CBE   120.92  3.000
 SS6  HAM   CAM  CAH   120.21  3.000
 SS6  CBE   CAM  CAH   118.86  3.000
 SS6  NBK   CBE  CAM   120.41  3.000
 SS6  NBK   CBE  CAP   118.98  3.000
 SS6  CAM   CBE  CAP   120.61  3.000
 SS6  CBG   NBK  NAV   111.54  3.000
 SS6  CBG   NBK  CBE   128.51  3.000
 SS6  NAV   NBK  CBE   119.85  3.000
 SS6  CBF   NAV  NBK   105.94  3.000
 SS6  CAR   CBF  CBL   126.75  3.000
 SS6  CAR   CBF  NAV   111.12  3.000
 SS6  CBL   CBF  NAV   122.13  3.000
 SS6  CAB   CBL  CAD   109.28  3.000
 SS6  CAB   CBL  CAC   109.13  3.000
 SS6  CAD   CBL  CAC   109.32  3.000
 SS6  CAB   CBL  CBF   108.88  3.000
 SS6  CAD   CBL  CBF   111.12  3.000
 SS6  CAC   CBL  CBF   109.08  3.000
 SS6  HACB  CAC  HACA  107.66  3.000
 SS6  HACB  CAC  HAC   107.95  3.000
 SS6  HACA  CAC  HAC   107.91  3.000
 SS6  HACB  CAC  CBL   111.66  3.000
 SS6  HACA  CAC  CBL   110.23  3.000
 SS6  HAC   CAC  CBL   111.27  3.000
 SS6  HADB  CAD  HADA  107.69  3.000
 SS6  HADB  CAD  HAD   107.75  3.000
 SS6  HADA  CAD  HAD   107.84  3.000
 SS6  HADB  CAD  CBL   111.81  3.000
 SS6  HADA  CAD  CBL   109.73  3.000
 SS6  HAD   CAD  CBL   111.84  3.000
 SS6  HABB  CAB  HABA  107.92  3.000
 SS6  HABB  CAB  HAB   107.90  3.000
 SS6  HABA  CAB  HAB   107.49  3.000
 SS6  HABB  CAB  CBL   111.37  3.000
 SS6  HABA  CAB  CBL   110.27  3.000
 SS6  HAB   CAB  CBL   111.72  3.000
 SS6  HAR   CAR  CBG   127.32  3.000
 SS6  HAR   CAR  CBF   128.05  3.000
 SS6  CBG   CAR  CBF   104.62  3.000
 SS6  NAX   CBG  CAR   132.39  3.000
 SS6  NAX   CBG  NBK   120.79  3.000
 SS6  CAR   CBG  NBK   106.76  3.000
 SS6  H29   NAX  CAZ   119.48  3.000
 SS6  H29   NAX  CBG   117.11  3.000
 SS6  CAZ   NAX  CBG   123.39  3.000
 SS6  NAW   CAZ  OAF   124.85  3.000
 SS6  NAW   CAZ  NAX   112.46  3.000
 SS6  OAF   CAZ  NAX   122.69  3.000
 SS6  CAK   CBC  CAQ   120.47  3.000
 SS6  CAK   CBC  NAW   123.77  3.000
 SS6  CAQ   CBC  NAW   115.74  3.000
 SS6  HAQ   CAQ  CBD   119.96  3.000
 SS6  HAQ   CAQ  CBC   119.66  3.000
 SS6  CBD   CAQ  CBC   120.38  3.000
 SS6  HAK   CAK  CAG   119.82  3.000
 SS6  HAK   CAK  CBC   121.74  3.000
 SS6  CAG   CAK  CBC   118.44  3.000
 SS6  HAG   CAG  CAL   119.15  3.000
 SS6  HAG   CAG  CAK   119.04  3.000
 SS6  CAL   CAG  CAK   121.80  3.000
 SS6  HAL   CAL  CBD   120.16  3.000
 SS6  HAL   CAL  CAG   120.05  3.000
 SS6  CBD   CAL  CAG   119.79  3.000
 SS6  NAY   CBD  CAL   115.95  3.000
 SS6  NAY   CBD  CAQ   124.94  3.000
 SS6  CAL   CBD  CAQ   119.11  3.000
 SS6  H30   NAY  CBD   112.82  3.000
 SS6  H30   NAY  C6    115.68  3.000
 SS6  CBD   NAY  C6    131.50  3.000
 SS6  HAS   CAS  CBB   117.41  3.000
 SS6  HAS   CAS  C5    121.64  3.000
 SS6  CBB   CAS  C5    120.95  3.000
 SS6  CAN   CBB  NAE   119.66  3.000
 SS6  CAN   CBB  CAS   118.47  3.000
 SS6  NAE   CBB  CAS   121.81  3.000
 SS6  HNAA  NAE  HNAE  112.42  3.000
 SS6  HNAA  NAE  CBB   116.63  3.000
 SS6  HNAE  NAE  CBB   116.62  3.000
 SS6  HAN   CAN  CAO   119.79  3.000
 SS6  HAN   CAN  CBB   119.13  3.000
 SS6  CAO   CAN  CBB   121.08  3.000
 SS6  HAO   CAO  CAN   120.49  3.000
 SS6  HAO   CAO  C4    118.48  3.000
 SS6  CAN   CAO  C4    121.04  3.000
 SS6  H2    C2   N3    117.39  3.000
 SS6  H2    C2   N1    115.26  3.000
 SS6  N3    C2   N1    127.35  3.000
 SS6  HNAW  NAW  CBC   114.56  3.000
 SS6  HNAW  NAW  CAZ   117.39  3.000
 SS6  CBC   NAW  CAZ   127.37  3.000
 SS6  HAAB  CAA  HAAA  108.12  3.000
 SS6  HAAB  CAA  HAA   107.14  3.000
 SS6  HAAA  CAA  HAA   107.46  3.000
 SS6  HAAB  CAA  CBA   111.45  3.000
 SS6  HAAA  CAA  CBA   111.56  3.000
 SS6  HAA   CAA  CBA   110.91  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
 SS6  CONST_01  N1    C6   C5   C4      0.00   0.0  0
 SS6  CONST_02  CBB   CAS  C5   C4      0.00   0.0  0
 SS6  CONST_03  N1    C2   N3   C4      0.00   0.0  0
 SS6  CONST_04  CBB   CAN  CAO  C4      0.00   0.0  0
 SS6  CONST_05  C2    N3   C4   C5      0.00   0.0  0
 SS6  CONST_06  CAN   CAO  C4   C5      0.00   0.0  0
 SS6  CONST_07  C2    N1   C6   C5      0.00   0.0  0
 SS6  CONST_08  CAN   CBB  CAS  C5      0.00   0.0  0
 SS6  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 SS6  CONST_10  CAO   C4   C5   C6    180.00   0.0  0
 SS6  CONST_11  CBB   CAS  C5   C6    180.00   0.0  0
 SS6  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 SS6  CONST_13  CAS   C5   C6   N1    180.00   0.0  0
 SS6  CONST_14  CAS   C5   C4   N3    180.00   0.0  0
 SS6  CONST_15  CAN   CAO  C4   N3    180.00   0.0  0
 SS6  CONST_16  CAM   CBE  CAP  CBA     0.00   0.0  0
 SS6  CONST_17  NBK   CBE  CAP  CBA   180.00   0.0  0
 SS6  CONST_18  CAM   CAH  CAJ  CBA     0.00   0.0  0
 SS6  CONST_19  CAH   CAJ  CBA  CAP     0.00   0.0  0
 SS6  CONST_20  CAH   CAM  CBE  CAP     0.00   0.0  0
 SS6  CONST_23  CBE   CAP  CBA  CAJ     0.00   0.0  0
 SS6  CONST_24  CBE   CAM  CAH  CAJ     0.00   0.0  0
 SS6  CONST_25  NBK   CBE  CAM  CAH   180.00   0.0  0
 SS6  CONST_28  CBF   NAV  NBK  CBE   180.00   0.0  0
 SS6  CONST_29  CAR   CBG  NBK  CBE   180.00   0.0  0
 SS6  CONST_30  CAR   CBF  NAV  NBK     0.00   0.0  0
 SS6  CONST_31  CBF   CAR  CBG  NBK     0.00   0.0  0
 SS6  CONST_32  CAR   CBG  NBK  NAV     0.00   0.0  0
 SS6  CONST_33  CBG   CAR  CBF  NAV     0.00   0.0  0
 SS6  CONST_34  CBG   NBK  NAV  CBF     0.00   0.0  0
 SS6  CONST_35  CAL   CBD  CAQ  CBC     0.00   0.0  0
 SS6  CONST_36  CAL   CAG  CAK  CBC     0.00   0.0  0
 SS6  CONST_37  CAG   CAK  CBC  CAQ     0.00   0.0  0
 SS6  CONST_38  CAG   CAL  CBD  CAQ     0.00   0.0  0
 SS6  CONST_39  CBD   CAQ  CBC  CAK     0.00   0.0  0
 SS6  CONST_40  CBD   CAL  CAG  CAK     0.00   0.0  0
 SS6  CONST_41  CAO   C4   C5   CAS     0.00   0.0  0
 SS6  CONST_42  CAO   CAN  CBB  CAS     0.00   0.0  0
 SS6  CONST_43  C2    N3   C4   CAO   180.00   0.0  0
 SS6  CONST_44  NAY   C6   C5   C4    180.00   0.0  0
 SS6  CONST_45  NAE   CBB  CAS  C5    180.00   0.0  0
 SS6  CONST_46  CBE   CAP  CBA  CAA   180.00   0.0  0
 SS6  CONST_47  CAH   CAJ  CBA  CAA   180.00   0.0  0
 SS6  CONST_48  NAX   CBG  NBK  CBE     0.00   0.0  0
 SS6  CONST_49  CBL   CBF  NAV  NBK   180.00   0.0  0
 SS6  CONST_50  NAX   CBG  NBK  NAV   180.00   0.0  0
 SS6  CONST_51  NAX   CBG  CAR  CBF   180.00   0.0  0
 SS6  CONST_52  CBG   CAR  CBF  CBL   180.00   0.0  0
 SS6  CONST_53  CBD   CAQ  CBC  NAW   180.00   0.0  0
 SS6  CONST_54  CAG   CAK  CBC  NAW   180.00   0.0  0
 SS6  CONST_55  NAY   CBD  CAQ  CBC   180.00   0.0  0
 SS6  CONST_56  NAY   CBD  CAL  CAG   180.00   0.0  0
 SS6  CONST_57  CAS   C5   C6   NAY     0.00   0.0  0
 SS6  CONST_58  C2    N1   C6   NAY   180.00   0.0  0
 SS6  CONST_59  CAO   CAN  CBB  NAE   180.00   0.0  0
 SS6  CONST_60  HAS   CAS  C5   C4    180.00   0.0  0
 SS6  CONST_61  H2    C2   N3   C4    180.00   0.0  0
 SS6  CONST_62  HAN   CAN  CAO  C4    180.00   0.0  0
 SS6  CONST_63  HAO   CAO  C4   C5    180.00   0.0  0
 SS6  CONST_64  HAH   CAH  CAJ  CBA   180.00   0.0  0
 SS6  CONST_65  HAJ   CAJ  CBA  CAP   180.00   0.0  0
 SS6  CONST_66  HAM   CAM  CBE  CAP   180.00   0.0  0
 SS6  CONST_67  HAP   CAP  CBA  CAJ   180.00   0.0  0
 SS6  CONST_68  HAR   CAR  CBG  NBK   180.00   0.0  0
 SS6  CONST_69  HAG   CAG  CAK  CBC   180.00   0.0  0
 SS6  CONST_70  HAK   CAK  CBC  CAQ   180.00   0.0  0
 SS6  CONST_71  HAL   CAL  CBD  CAQ   180.00   0.0  0
 SS6  CONST_72  HAQ   CAQ  CBC  CAK   180.00   0.0  0
 SS6  CONST_78  HNAW  NAW  CBC  CAQ     0.00   0.0  0
 SS6  CONST_81  OAF   CAZ  NAX  CBG     0.00   0.0  0
 SS6  CONST_82  CBC   NAW  CAZ  OAF     0.00   0.0  0
 SS6  CONST_83  NAW   CAZ  NAX  CBG   180.00   0.0  0
 SS6  CONST_84  CBC   NAW  CAZ  NAX   180.00   0.0  0
 SS6  Var_01    CBD   NAY  C6   C5    178.78  30.0  2
 SS6  Var_02    CAQ   CBD  NAY  C6     -2.07  30.0  2
 SS6  Var_03    CAC   CBL  CBF  NAV  -121.28  30.0  2
 SS6  Var_04    HAA   CAA  CBA  CAP    80.49  30.0  2
 SS6  Var_05    HAC   CAC  CBL  CBF    61.79  30.0  3
 SS6  Var_06    HAD   CAD  CBL  CBF    59.36  30.0  3
 SS6  Var_07    HAB   CAB  CBL  CBF    61.06  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
 SS6  plan-1  CBE   0.020
 SS6  plan-1  NBK   0.020
 SS6  plan-1  NAV   0.020
 SS6  plan-1  CBF   0.020
 SS6  plan-1  CBL   0.020
 SS6  plan-1  CAR   0.020
 SS6  plan-1  CBG   0.020
 SS6  plan-1  NAX   0.020
 SS6  plan-1  HAR   0.020
 SS6  plan-2  CBB   0.020
 SS6  plan-2  NAE   0.020
 SS6  plan-2  HNAE  0.020
 SS6  plan-2  HNAA  0.020
 SS6  plan-3  CBA   0.020
 SS6  plan-3  CAP   0.020
 SS6  plan-3  CAJ   0.020
 SS6  plan-3  CAH   0.020
 SS6  plan-3  CAM   0.020
 SS6  plan-3  CBE   0.020
 SS6  plan-3  NBK   0.020
 SS6  plan-3  HAP   0.020
 SS6  plan-3  HAJ   0.020
 SS6  plan-3  HAH   0.020
 SS6  plan-3  HAM   0.020
 SS6  plan-3  CAA   0.020
 SS6  plan-4  CBC   0.020
 SS6  plan-4  CAQ   0.020
 SS6  plan-4  CAK   0.020
 SS6  plan-4  CAG   0.020
 SS6  plan-4  CAL   0.020
 SS6  plan-4  CBD   0.020
 SS6  plan-4  NAY   0.020
 SS6  plan-4  HAQ   0.020
 SS6  plan-4  HAK   0.020
 SS6  plan-4  HAG   0.020
 SS6  plan-4  HAL   0.020
 SS6  plan-4  NAW   0.020
 SS6  plan-5  C4    0.020
 SS6  plan-5  C5    0.020
 SS6  plan-5  C6    0.020
 SS6  plan-5  N1    0.020
 SS6  plan-5  N3    0.020
 SS6  plan-5  NAY   0.020
 SS6  plan-5  CAS   0.020
 SS6  plan-5  CBB   0.020
 SS6  plan-5  NAE   0.020
 SS6  plan-5  CAN   0.020
 SS6  plan-5  CAO   0.020
 SS6  plan-5  C2    0.020
 SS6  plan-5  HAS   0.020
 SS6  plan-5  HAN   0.020
 SS6  plan-5  HAO   0.020
 SS6  plan-5  H2    0.020
 SS6  plan-6  CBG   0.020
 SS6  plan-6  NAX   0.020
 SS6  plan-6  CAZ   0.020
 SS6  plan-6  OAF   0.020
 SS6  plan-6  CBC   0.020
 SS6  plan-6  HNAW  0.020
 SS6  plan-6  H29   0.020
 SS6  plan-6  NAW   0.020

