# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 06:47:06 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(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
 L51  L51  1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  69  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L51
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
 L51  CBJ   C  CR66  0   0.030  -5.8834   0.2082   0.4929
 L51  CAT   C  CR16  0  -0.420  -6.7067   0.5129  -0.6106
 L51  CBB   C  CR6   0   0.335  -7.9052  -0.1429  -0.8158
 L51  NAE   N  NH2   0  -0.861  -8.7476   0.1837  -1.8522
 L51  CAN   C  CR16  0  -0.318  -8.2916  -1.1529   0.1033
 L51  CAQ   C  CR16  0  -0.288  -7.4934  -1.4796   1.1594
 L51  CBI   C  CR66  0   0.150  -6.2648  -0.8180   1.3910
 L51  NAU   N  N     0  -0.450  -5.5170  -1.2082   2.4512
 L51  CAH   C  CR16  0  -0.103  -4.3853  -0.5824   2.6413
 L51  CAM   C  CR16  0  -0.404  -3.9064   0.4636   1.8400
 L51  CBF   C  CR6   0   0.405  -4.6466   0.8843   0.7544
 L51  NAY   N  NH1   0  -0.796  -4.2750   1.9187  -0.0691
 L51  CBD   C  CR6   0   0.376  -3.0473   2.5823  -0.0759
 L51  CAR   C  CR16  0  -0.389  -1.8492   1.8701  -0.0147
 L51  CAJ   C  CR16  0  -0.358  -3.0341   3.9697  -0.2004
 L51  CAG   C  CR16  0  -0.235  -1.8201   4.6358  -0.2440
 L51  CAI   C  CR16  0  -0.362  -0.6253   3.9438  -0.1611
 L51  CBC   C  CR6   0   0.387  -0.6356   2.5515  -0.0477
 L51  NAW   N  NH1   0  -0.799   0.6056   1.9185   0.0590
 L51  CAZ   C  C     0   0.743   0.9083   0.6248  -0.2580
 L51  OAF   O  O     0  -0.484   0.1159  -0.1836  -0.6999
 L51  NAX   N  NH1   0  -0.797   2.2278   0.3256  -0.0232
 L51  CBH   C  CR5   0   0.650   2.8003  -0.9058  -0.2682
 L51  CAS   C  CR15  0  -0.549   2.2799  -2.1607  -0.4835
 L51  CBG   C  CR5   0   0.354   3.4125  -3.0002  -0.5868
 L51  CBL   C  CT    0  -0.190   3.4163  -4.4833  -0.8484
 L51  CAC   C  CH3   0  -0.630   2.9400  -4.7328  -2.2852
 L51  CAD   C  CH3   0  -0.637   4.8173  -5.0673  -0.6706
 L51  CAB   C  CH3   0  -0.636   2.4570  -5.1757   0.1263
 L51  NAV   N  N     0  -0.317   4.5262  -2.3172  -0.4482
 L51  NBK   N  NR5   0  -0.455   4.1517  -1.0368  -0.2711
 L51  CBE   C  CR6   0   0.274   5.1313  -0.0362  -0.0944
 L51  CAO   C  CR16  0  -0.256   6.1457  -0.2250   0.8359
 L51  CAK   C  CR16  0  -0.299   7.1195   0.7478   0.9965
 L51  CBA   C  CR6   0   0.098   7.0960   1.9268   0.2536
 L51  CAA   C  CH3   0  -0.721   8.1636   2.9679   0.4160
 L51  CAL   C  CR16  0  -0.289   6.0672   2.0982  -0.6695
 L51  CAP   C  CR16  0  -0.288   5.0984   1.1247  -0.8582
 L51  HAT   H  HCR6  0   0.249  -6.4033   1.2568  -1.3375
 L51  HNAE  H  HNH2  0   0.382  -8.3348   0.6951  -2.6156
 L51  HNAA  H  HNH2  0   0.383  -9.3599  -0.5487  -2.1734
 L51  HAN   H  HCR6  0   0.266  -9.2313  -1.6717  -0.0457
 L51  HAQ   H  HCR6  0   0.258  -7.7915  -2.2598   1.8484
 L51  HAH   H  HCR6  0   0.252  -3.7899  -0.8964   3.4931
 L51  HAM   H  HCR6  0   0.280  -2.9734   0.9370   2.1087
 L51  HNAY  H  HNH1  0   0.408  -5.0305   2.4337  -0.4925
 L51  HAR   H  HCR6  0   0.295  -1.8740   0.7945   0.0508
 L51  HAJ   H  HCR6  0   0.265  -3.9641   4.5218  -0.2556
 L51  HAG   H  HCR6  0   0.263  -1.8048   5.7136  -0.3362
 L51  HAI   H  HCR6  0   0.269   0.3156   4.4794  -0.1906
 L51  HNAW  H  HNH1  0   0.415   1.3744   2.5396   0.2620
 L51  HNAX  H  HNH1  0   0.422   2.8063   1.0113   0.4406
 L51  HAS   H  HCR5  0   0.269   1.2440  -2.4404  -0.5419
 L51  HAC   H  HCH3  0   0.228   3.6068  -4.2633  -3.0106
 L51  HACA  H  HCH3  0   0.227   2.9138  -5.8041  -2.4957
 L51  HACB  H  HCH3  0   0.228   1.9363  -4.3367  -2.4484
 L51  HAD   H  HCH3  0   0.224   5.1823  -4.9317   0.3485
 L51  HADA  H  HCH3  0   0.225   4.7987  -6.1383  -0.8799
 L51  HADB  H  HCH3  0   0.227   5.5383  -4.6072  -1.3465
 L51  HAB   H  HCH3  0   0.227   1.4280  -4.8365  -0.0043
 L51  HABA  H  HCH3  0   0.229   2.4691  -6.2551  -0.0380
 L51  HABB  H  HCH3  0   0.229   2.7420  -4.9905   1.1634
 L51  HAO   H  HCR6  0   0.269   6.1710  -1.1284   1.4307
 L51  HAK   H  HCR6  0   0.257   7.9062   0.5896   1.7243
 L51  HAA   H  HCH3  0   0.252   8.9338   2.8547  -0.3495
 L51  HAAA  H  HCH3  0   0.247   7.7581   3.9747   0.3191
 L51  HAAB  H  HCH3  0   0.246   8.6541   2.8921   1.3856
 L51  HAL   H  HCR6  0   0.257   6.0278   3.0013  -1.2667
 L51  HAP   H  HCR6  0   0.283   4.3333   1.2676  -1.6107

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
 L51  CAT  CBJ   aromatic  1.410  0.020  1.410
 L51  CBF  CBJ   aromatic  1.434  0.020  1.434
 L51  CBJ  CBI   aromatic  1.416  0.020  1.416
 L51  CAT  CBB   aromatic  1.382  0.020  1.382
 L51  CAT  HAT   single    0.930  0.020  1.080
 L51  NAE  CBB   single    1.375  0.020  1.375
 L51  CBB  CAN   aromatic  1.419  0.020  1.419
 L51  NAE  HNAE  single    0.890  0.020  1.040
 L51  NAE  HNAA  single    0.890  0.020  1.040
 L51  CAN  CAQ   aromatic  1.363  0.020  1.363
 L51  CAN  HAN   single    0.930  0.020  1.080
 L51  CBI  CAQ   aromatic  1.414  0.020  1.414
 L51  CAQ  HAQ   single    0.930  0.020  1.080
 L51  CBI  NAU   aromatic  1.355  0.020  1.355
 L51  CAH  NAU   aromatic  1.307  0.020  1.307
 L51  CAM  CAH   aromatic  1.402  0.020  1.402
 L51  CAH  HAH   single    0.930  0.020  1.080
 L51  CBF  CAM   aromatic  1.380  0.020  1.380
 L51  CAM  HAM   single    0.930  0.020  1.080
 L51  NAY  CBF   single    1.373  0.020  1.373
 L51  CBD  NAY   single    1.396  0.020  1.396
 L51  NAY  HNAY  single    0.890  0.020  1.040
 L51  CAR  CBD   aromatic  1.395  0.020  1.395
 L51  CBD  CAJ   aromatic  1.393  0.020  1.393
 L51  CBC  CAR   aromatic  1.392  0.020  1.392
 L51  CAR  HAR   single    0.930  0.020  1.080
 L51  CAG  CAJ   aromatic  1.385  0.020  1.385
 L51  CAJ  HAJ   single    0.930  0.020  1.080
 L51  CAI  CAG   aromatic  1.383  0.020  1.383
 L51  CAG  HAG   single    0.930  0.020  1.080
 L51  CBC  CAI   aromatic  1.397  0.020  1.397
 L51  CAI  HAI   single    0.930  0.020  1.080
 L51  NAW  CBC   single    1.397  0.020  1.397
 L51  NAW  CAZ   single    1.366  0.020  1.366
 L51  NAW  HNAW  single    0.860  0.020  1.020
 L51  NAX  CAZ   single    1.373  0.020  1.373
 L51  CAZ  OAF   double    1.215  0.020  1.215
 L51  NAX  CBH   single    1.380  0.020  1.380
 L51  NAX  HNAX  single    0.860  0.020  1.020
 L51  NBK  CBH   aromatic  1.358  0.020  1.358
 L51  CBH  CAS   aromatic  1.375  0.020  1.375
 L51  CBG  CAS   aromatic  1.414  0.020  1.414
 L51  CAS  HAS   single    0.930  0.020  1.080
 L51  NAV  CBG   aromatic  1.314  0.020  1.314
 L51  CBG  CBL   single    1.506  0.020  1.506
 L51  CAB  CBL   single    1.533  0.020  1.533
 L51  CBL  CAC   single    1.534  0.020  1.534
 L51  CBL  CAD   single    1.528  0.020  1.528
 L51  CAC  HAC   single    0.970  0.020  1.090
 L51  CAC  HACA  single    0.970  0.020  1.090
 L51  CAC  HACB  single    0.970  0.020  1.090
 L51  CAD  HAD   single    0.970  0.020  1.090
 L51  CAD  HADA  single    0.970  0.020  1.090
 L51  CAD  HADB  single    0.970  0.020  1.090
 L51  CAB  HAB   single    0.970  0.020  1.090
 L51  CAB  HABA  single    0.970  0.020  1.090
 L51  CAB  HABB  single    0.970  0.020  1.090
 L51  NBK  NAV   aromatic  1.346  0.020  1.346
 L51  CBE  NBK   single    1.411  0.020  1.411
 L51  CAP  CBE   aromatic  1.390  0.020  1.390
 L51  CAO  CBE   aromatic  1.389  0.020  1.389
 L51  CAK  CAO   aromatic  1.386  0.020  1.386
 L51  CAO  HAO   single    0.930  0.020  1.080
 L51  CBA  CAK   aromatic  1.394  0.020  1.394
 L51  CAK  HAK   single    0.930  0.020  1.080
 L51  CAA  CBA   single    1.500  0.020  1.500
 L51  CBA  CAL   aromatic  1.393  0.020  1.393
 L51  CAA  HAA   single    0.970  0.020  1.090
 L51  CAA  HAAA  single    0.970  0.020  1.090
 L51  CAA  HAAB  single    0.970  0.020  1.090
 L51  CAL  CAP   aromatic  1.386  0.020  1.386
 L51  CAL  HAL   single    0.930  0.020  1.080
 L51  CAP  HAP   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
 L51  CBF   CBJ  CBI   117.29  3.000
 L51  CBI   CBJ  CAT   119.71  3.000
 L51  CBF   CBJ  CAT   123.00  3.000
 L51  HAT   CAT  CBB   117.99  3.000
 L51  HAT   CAT  CBJ   120.66  3.000
 L51  CBB   CAT  CBJ   121.34  3.000
 L51  CAN   CBB  NAE   119.37  3.000
 L51  CAN   CBB  CAT   118.55  3.000
 L51  NAE   CBB  CAT   122.05  3.000
 L51  HNAA  NAE  HNAE  112.13  3.000
 L51  HNAA  NAE  CBB   116.11  3.000
 L51  HNAE  NAE  CBB   116.15  3.000
 L51  HAN   CAN  CAQ   119.96  3.000
 L51  HAN   CAN  CBB   119.19  3.000
 L51  CAQ   CAN  CBB   120.85  3.000
 L51  HAQ   CAQ  CBI   118.16  3.000
 L51  HAQ   CAQ  CAN   120.29  3.000
 L51  CBI   CAQ  CAN   121.55  3.000
 L51  NAU   CBI  CAQ   118.22  3.000
 L51  NAU   CBI  CBJ   123.80  3.000
 L51  CAQ   CBI  CBJ   117.97  3.000
 L51  CAH   NAU  CBI   116.99  3.000
 L51  HAH   CAH  CAM   118.48  3.000
 L51  HAH   CAH  NAU   116.78  3.000
 L51  CAM   CAH  NAU   124.74  3.000
 L51  HAM   CAM  CBF   121.70  3.000
 L51  HAM   CAM  CAH   118.67  3.000
 L51  CBF   CAM  CAH   119.60  3.000
 L51  NAY   CBF  CAM   123.80  3.000
 L51  NAY   CBF  CBJ   118.63  3.000
 L51  CAM   CBF  CBJ   117.56  3.000
 L51  HNAY  NAY  CBD   114.49  3.000
 L51  HNAY  NAY  CBF   115.73  3.000
 L51  CBD   NAY  CBF   126.80  3.000
 L51  CAJ   CBD  CAR   120.28  3.000
 L51  CAJ   CBD  NAY   118.84  3.000
 L51  CAR   CBD  NAY   120.83  3.000
 L51  HAR   CAR  CBC   120.66  3.000
 L51  HAR   CAR  CBD   119.49  3.000
 L51  CBC   CAR  CBD   119.85  3.000
 L51  HAJ   CAJ  CAG   120.38  3.000
 L51  HAJ   CAJ  CBD   120.28  3.000
 L51  CAG   CAJ  CBD   119.34  3.000
 L51  HAG   CAG  CAI   119.43  3.000
 L51  HAG   CAG  CAJ   119.61  3.000
 L51  CAI   CAG  CAJ   120.96  3.000
 L51  HAI   CAI  CBC   120.10  3.000
 L51  HAI   CAI  CAG   120.09  3.000
 L51  CBC   CAI  CAG   119.81  3.000
 L51  NAW   CBC  CAI   116.82  3.000
 L51  NAW   CBC  CAR   123.42  3.000
 L51  CAI   CBC  CAR   119.74  3.000
 L51  HNAW  NAW  CAZ   117.44  3.000
 L51  HNAW  NAW  CBC   114.41  3.000
 L51  CAZ   NAW  CBC   127.46  3.000
 L51  NAX   CAZ  OAF   122.95  3.000
 L51  OAF   CAZ  NAW   124.74  3.000
 L51  NAX   CAZ  NAW   112.31  3.000
 L51  HNAX  NAX  CBH   116.73  3.000
 L51  HNAX  NAX  CAZ   118.75  3.000
 L51  CBH   NAX  CAZ   124.24  3.000
 L51  NBK   CBH  CAS   106.75  3.000
 L51  CAS   CBH  NAX   133.24  3.000
 L51  NBK   CBH  NAX   119.96  3.000
 L51  HAS   CAS  CBG   127.87  3.000
 L51  HAS   CAS  CBH   127.63  3.000
 L51  CBG   CAS  CBH   104.48  3.000
 L51  NAV   CBG  CBL   121.88  3.000
 L51  CBL   CBG  CAS   126.84  3.000
 L51  NAV   CBG  CAS   111.27  3.000
 L51  CAB   CBL  CAD   109.10  3.000
 L51  CAD   CBL  CAC   109.36  3.000
 L51  CAB   CBL  CAC   109.13  3.000
 L51  CAD   CBL  CBG   111.01  3.000
 L51  CAC   CBL  CBG   108.78  3.000
 L51  CAB   CBL  CBG   109.44  3.000
 L51  HACB  CAC  HACA  107.77  3.000
 L51  HACB  CAC  HAC   107.85  3.000
 L51  HACA  CAC  HAC   107.97  3.000
 L51  HACB  CAC  CBL   111.50  3.000
 L51  HACA  CAC  CBL   110.33  3.000
 L51  HAC   CAC  CBL   111.27  3.000
 L51  HADB  CAD  HADA  107.85  3.000
 L51  HADB  CAD  HAD   107.79  3.000
 L51  HADA  CAD  HAD   107.86  3.000
 L51  HADB  CAD  CBL   111.90  3.000
 L51  HADA  CAD  CBL   109.70  3.000
 L51  HAD   CAD  CBL   111.59  3.000
 L51  HABB  CAB  HABA  107.93  3.000
 L51  HABB  CAB  HAB   107.89  3.000
 L51  HABA  CAB  HAB   107.44  3.000
 L51  HABB  CAB  CBL   111.35  3.000
 L51  HABA  CAB  CBL   110.12  3.000
 L51  HAB   CAB  CBL   111.94  3.000
 L51  NBK   NAV  CBG   105.82  3.000
 L51  CBE   NBK  NAV   119.85  3.000
 L51  CBE   NBK  CBH   128.48  3.000
 L51  NAV   NBK  CBH   111.66  3.000
 L51  CAP   CBE  CAO   119.91  3.000
 L51  CAO   CBE  NBK   119.62  3.000
 L51  CAP   CBE  NBK   120.46  3.000
 L51  HAO   CAO  CAK   120.40  3.000
 L51  HAO   CAO  CBE   119.91  3.000
 L51  CAK   CAO  CBE   119.69  3.000
 L51  HAK   CAK  CBA   119.59  3.000
 L51  HAK   CAK  CAO   119.06  3.000
 L51  CBA   CAK  CAO   121.35  3.000
 L51  CAL   CBA  CAA   120.80  3.000
 L51  CAL   CBA  CAK   118.02  3.000
 L51  CAA   CBA  CAK   121.16  3.000
 L51  HAAB  CAA  HAAA  108.12  3.000
 L51  HAAB  CAA  HAA   107.41  3.000
 L51  HAAA  CAA  HAA   107.22  3.000
 L51  HAAB  CAA  CBA   111.63  3.000
 L51  HAAA  CAA  CBA   111.51  3.000
 L51  HAA   CAA  CBA   110.74  3.000
 L51  HAL   CAL  CAP   119.01  3.000
 L51  HAL   CAL  CBA   119.65  3.000
 L51  CAP   CAL  CBA   121.33  3.000
 L51  HAP   CAP  CAL   119.72  3.000
 L51  HAP   CAP  CBE   120.59  3.000
 L51  CAL   CAP  CBE   119.68  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
 L51  CONST_01  CAN  CBB  CAT  CBJ     0.00   0.0  0
 L51  CONST_02  CAH  CAM  CBF  CBJ     0.00   0.0  0
 L51  CONST_03  CAN  CAQ  CBI  CBJ     0.00   0.0  0
 L51  CONST_04  CAH  NAU  CBI  CBJ     0.00   0.0  0
 L51  CONST_05  CAM  CBF  CBJ  CAT   180.00   0.0  0
 L51  CONST_06  CAQ  CBI  CBJ  CAT     0.00   0.0  0
 L51  CONST_07  NAU  CBI  CBJ  CAT   180.00   0.0  0
 L51  CONST_08  CAQ  CAN  CBB  CAT     0.00   0.0  0
 L51  CONST_09  CBF  CBJ  CAT  CBB   180.00   0.0  0
 L51  CONST_10  CBI  CBJ  CAT  CBB     0.00   0.0  0
 L51  CONST_11  CBI  CAQ  CAN  CBB     0.00   0.0  0
 L51  CONST_12  NAU  CBI  CAQ  CAN   180.00   0.0  0
 L51  CONST_13  CBF  CBJ  CBI  CAQ   180.00   0.0  0
 L51  CONST_14  CAH  NAU  CBI  CAQ   180.00   0.0  0
 L51  CONST_15  CAM  CBF  CBJ  CBI     0.00   0.0  0
 L51  CONST_16  CAM  CAH  NAU  CBI     0.00   0.0  0
 L51  CONST_17  CBF  CBJ  CBI  NAU     0.00   0.0  0
 L51  CONST_18  CBF  CAM  CAH  NAU     0.00   0.0  0
 L51  CONST_19  CAI  CBC  CAR  CBD     0.00   0.0  0
 L51  CONST_20  CAI  CAG  CAJ  CBD     0.00   0.0  0
 L51  CONST_21  CAG  CAJ  CBD  CAR     0.00   0.0  0
 L51  CONST_22  CAG  CAI  CBC  CAR     0.00   0.0  0
 L51  CONST_23  CBC  CAR  CBD  CAJ     0.00   0.0  0
 L51  CONST_24  CBC  CAI  CAG  CAJ     0.00   0.0  0
 L51  CONST_25  CBG  NAV  NBK  CBH     0.00   0.0  0
 L51  CONST_28  NAV  CBG  CAS  CBH     0.00   0.0  0
 L51  CONST_29  NAV  NBK  CBH  CAS     0.00   0.0  0
 L51  CONST_30  CBE  NBK  CBH  CAS   180.00   0.0  0
 L51  CONST_31  NBK  NAV  CBG  CAS     0.00   0.0  0
 L51  CONST_32  NBK  CBH  CAS  CBG     0.00   0.0  0
 L51  CONST_33  CBE  NBK  NAV  CBG   180.00   0.0  0
 L51  CONST_36  CAL  CAP  CBE  NBK   180.00   0.0  0
 L51  CONST_37  CAK  CAO  CBE  NBK   180.00   0.0  0
 L51  CONST_38  CBA  CAL  CAP  CBE     0.00   0.0  0
 L51  CONST_39  CBA  CAK  CAO  CBE     0.00   0.0  0
 L51  CONST_40  CAL  CAP  CBE  CAO     0.00   0.0  0
 L51  CONST_41  CAL  CBA  CAK  CAO     0.00   0.0  0
 L51  CONST_42  CAP  CBE  CAO  CAK     0.00   0.0  0
 L51  CONST_43  CAP  CAL  CBA  CAK     0.00   0.0  0
 L51  CONST_44  NAE  CBB  CAT  CBJ   180.00   0.0  0
 L51  CONST_45  NAY  CBF  CBJ  CAT     0.00   0.0  0
 L51  CONST_46  CAQ  CAN  CBB  NAE   180.00   0.0  0
 L51  CONST_47  NAY  CBF  CBJ  CBI   180.00   0.0  0
 L51  CONST_48  NAY  CBF  CAM  CAH   180.00   0.0  0
 L51  CONST_49  CBC  CAR  CBD  NAY   180.00   0.0  0
 L51  CONST_50  CAG  CAJ  CBD  NAY   180.00   0.0  0
 L51  CONST_51  NAW  CBC  CAR  CBD   180.00   0.0  0
 L51  CONST_52  NAW  CBC  CAI  CAG   180.00   0.0  0
 L51  CONST_53  NAV  NBK  CBH  NAX   180.00   0.0  0
 L51  CONST_54  CBE  NBK  CBH  NAX     0.00   0.0  0
 L51  CONST_55  CBG  CAS  CBH  NAX   180.00   0.0  0
 L51  CONST_56  CBL  CBG  CAS  CBH   180.00   0.0  0
 L51  CONST_57  NBK  NAV  CBG  CBL   180.00   0.0  0
 L51  CONST_58  CAA  CBA  CAK  CAO   180.00   0.0  0
 L51  CONST_59  CAP  CAL  CBA  CAA   180.00   0.0  0
 L51  CONST_60  HAM  CAM  CBF  CBJ   180.00   0.0  0
 L51  CONST_61  HAQ  CAQ  CBI  CBJ   180.00   0.0  0
 L51  CONST_62  HAN  CAN  CBB  CAT   180.00   0.0  0
 L51  CONST_63  HAT  CAT  CBB  CAN   180.00   0.0  0
 L51  CONST_64  HAH  CAH  NAU  CBI   180.00   0.0  0
 L51  CONST_65  HAG  CAG  CAJ  CBD   180.00   0.0  0
 L51  CONST_66  HAJ  CAJ  CBD  CAR   180.00   0.0  0
 L51  CONST_67  HAI  CAI  CBC  CAR   180.00   0.0  0
 L51  CONST_68  HAR  CAR  CBD  CAJ   180.00   0.0  0
 L51  CONST_69  HAS  CAS  CBG  NAV   180.00   0.0  0
 L51  CONST_70  HAP  CAP  CBE  NBK     0.00   0.0  0
 L51  CONST_71  HAO  CAO  CBE  NBK     0.00   0.0  0
 L51  CONST_72  HAL  CAL  CAP  CBE   180.00   0.0  0
 L51  CONST_73  HAK  CAK  CAO  CBE   180.00   0.0  0
 L51  CONST_76  NBK  CBH  NAX  CAZ   180.00   0.0  0
 L51  CONST_82  OAF  CAZ  NAW  CBC     0.00   0.0  0
 L51  CONST_83  CBH  NAX  CAZ  OAF     0.00   0.0  0
 L51  CONST_84  NAX  CAZ  NAW  CBC   180.00   0.0  0
 L51  CONST_85  CBH  NAX  CAZ  NAW   180.00   0.0  0
 L51  Var_01    CBD  NAY  CBF  CBJ  -171.60  30.0  2
 L51  Var_02    CAR  CBD  NAY  CBF    45.09  30.0  2
 L51  Var_03    CAB  CBL  CBG  CAS   -50.58  30.0  2
 L51  Var_04    HAA  CAA  CBA  CAK    96.52  30.0  2
 L51  Var_05    HAB  CAB  CBL  CBG    61.89  30.0  3
 L51  Var_06    HAC  CAC  CBL  CBG    61.32  30.0  3
 L51  Var_07    HAD  CAD  CBL  CBG    61.39  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
 L51  plan-1  NAX   0.020
 L51  plan-1  CBH   0.020
 L51  plan-1  CAS   0.020
 L51  plan-1  CBG   0.020
 L51  plan-1  CBL   0.020
 L51  plan-1  NAV   0.020
 L51  plan-1  NBK   0.020
 L51  plan-1  CBE   0.020
 L51  plan-1  HAS   0.020
 L51  plan-2  NAY   0.020
 L51  plan-2  CBD   0.020
 L51  plan-2  CAR   0.020
 L51  plan-2  CAJ   0.020
 L51  plan-2  CAG   0.020
 L51  plan-2  CAI   0.020
 L51  plan-2  CBC   0.020
 L51  plan-2  NAW   0.020
 L51  plan-2  HAR   0.020
 L51  plan-2  HAJ   0.020
 L51  plan-2  HAG   0.020
 L51  plan-2  HAI   0.020
 L51  plan-3  NBK   0.020
 L51  plan-3  CBE   0.020
 L51  plan-3  CAO   0.020
 L51  plan-3  CAK   0.020
 L51  plan-3  CBA   0.020
 L51  plan-3  CAA   0.020
 L51  plan-3  CAL   0.020
 L51  plan-3  CAP   0.020
 L51  plan-3  HAO   0.020
 L51  plan-3  HAK   0.020
 L51  plan-3  HAL   0.020
 L51  plan-3  HAP   0.020
 L51  plan-4  CBJ   0.020
 L51  plan-4  CAT   0.020
 L51  plan-4  CBB   0.020
 L51  plan-4  NAE   0.020
 L51  plan-4  CAN   0.020
 L51  plan-4  CAQ   0.020
 L51  plan-4  CBI   0.020
 L51  plan-4  NAU   0.020
 L51  plan-4  CAH   0.020
 L51  plan-4  CAM   0.020
 L51  plan-4  CBF   0.020
 L51  plan-4  NAY   0.020
 L51  plan-4  HAT   0.020
 L51  plan-4  HAN   0.020
 L51  plan-4  HAQ   0.020
 L51  plan-4  HAH   0.020
 L51  plan-4  HAM   0.020
 L51  plan-5  CBC   0.020
 L51  plan-5  NAW   0.020
 L51  plan-5  CAZ   0.020
 L51  plan-5  OAF   0.020
 L51  plan-5  NAX   0.020
 L51  plan-5  CBH   0.020
 L51  plan-5  HNAW  0.020
 L51  plan-5  HNAX  0.020
 L51  plan-6  CBB   0.020
 L51  plan-6  NAE   0.020
 L51  plan-6  HNAE  0.020
 L51  plan-6  HNAA  0.020

