# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:00:59 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
#
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
 044  044  N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide  ligand  67  40  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_044
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
 044  CAA   C  CR6   0   0.405   -9.2787  -0.2250   0.0530
 044  CAB   C  CR16  0  -0.415   -4.5706  -0.5633  -1.6018
 044  CAC   C  CR16  0  -0.061   -5.4779  -0.6079  -2.6767
 044  NAD   N  N     0  -0.451   -6.7761  -0.5467  -2.5695
 044  CAE   C  CR66  0   0.232   -7.2971  -0.4297  -1.3209
 044  CAF   C  CR66  0  -0.038   -6.4872  -0.3759  -0.1576
 044  CAG   C  CR6   0   0.457   -5.0831  -0.4484  -0.3374
 044  CAH   C  CR16  0  -0.391   -8.6931  -0.3536  -1.1866
 044  CAI   C  CR16  0  -0.347   -8.4693  -0.1693   1.2096
 044  CAJ   C  CR16  0  -0.259   -7.1067  -0.2441   1.0991
 044  OAK   O  O2    0  -0.491   -4.3419  -0.4126   0.7889
 044  CAL   C  CR6   0   0.140   -2.9835  -0.2774   0.6825
 044  CAM   C  CR16  0  -0.263   -2.1385  -1.3620   0.8336
 044  CAN   C  CR6   0   0.556   -2.4251   0.9711   0.4661
 044  CAO   C  CR16  0  -0.485   -1.0628   1.1728   0.4032
 044  CAP   C  CR6   0   0.423   -0.2137   0.0768   0.5621
 044  CAQ   C  CR16  0  -0.358   -0.7683  -1.1874   0.7785
 044  NAR   N  NH1   0  -0.795    1.1746   0.1504   0.5040
 044  CAS   C  CR5   0   0.620    3.9635  -0.3999   0.3519
 044  CAT   C  CR5   0  -0.471    3.3984   0.9264   0.4515
 044  CAU   C  C     0   0.519    1.9731   1.2485   0.5081
 044  OAV   O  O     0  -0.487    1.5615   2.4013   0.5487
 044  NAW   N  NR5   0  -0.327    5.6091   1.1405   0.4773
 044  CAX   C  CR5   0   0.487    4.4423   1.8171   0.5063
 044  NAY   N  NR5   0  -0.437    5.3237  -0.1996   0.3235
 044  CBA   C  CR6   0   0.295    6.2999  -1.1920   0.5495
 044  CBB   C  CR16  0  -0.234    7.0102  -1.2221   1.7437
 044  CBC   C  CR16  0  -0.228    6.5203  -2.1488  -0.4292
 044  CBD   C  CR16  0  -0.231    7.4536  -3.1487  -0.2054
 044  CBE   C  CR16  0  -0.232    7.9596  -2.2105   1.9487
 044  CBF   C  CR16  0  -0.221    8.1777  -3.1778   0.9776
 044  FBG   F  F     0  -0.296   -3.2421   2.0144   0.3043
 044  CBH   C  CH3   0  -0.721    4.4047   3.3005   0.5896
 044  CBI   C  CH2   0  -0.344    6.8624   1.6524  -0.0459
 044  CBJ   C  CH1   0   0.041    6.8280   1.9770  -1.5355
 044  CBK   C  CH3   0  -0.672    8.1963   2.4605  -1.9918
 044  OBL   O  OH1   0  -0.621    6.4161   0.8095  -2.1976
 044  OBM   O  O2    0  -0.451  -10.6198  -0.1577   0.0842
 044  CBN   C  CH3   0  -0.414  -11.2700   0.0139   1.3208
 044  HAB   H  HCR6  0   0.269   -3.5103  -0.6318  -1.7981
 044  HAC   H  HCR6  0   0.244   -5.0773  -0.7010  -3.6805
 044  HAH   H  HCR6  0   0.248   -9.3059  -0.3943  -2.0776
 044  HAI   H  HCR6  0   0.257   -8.9018  -0.0658   2.1946
 044  HAJ   H  HCR6  0   0.254   -6.5077  -0.1957   1.9974
 044  HAM   H  HCR6  0   0.268   -2.5523  -2.3456   1.0088
 044  HAO   H  HCR6  0   0.289   -0.6909   2.1684   0.2263
 044  HAQ   H  HCR6  0   0.257   -0.1226  -2.0461   0.9104
 044  HNAR  H  HNH1  0   0.430    1.6692  -0.7410   0.4845
 044  HBB   H  HCR6  0   0.241    6.8160  -0.4813   2.5092
 044  HBC   H  HCR6  0   0.251    5.9654  -2.1038  -1.3551
 044  HBD   H  HCR6  0   0.238    7.6232  -3.9015  -0.9630
 044  HBE   H  HCR6  0   0.237    8.5174  -2.2348   2.8752
 044  HBF   H  HCR6  0   0.238    8.9109  -3.9555   1.1440
 044  HBH   H  HCH3  0   0.260    4.0284   3.7307  -0.3385
 044  HBHA  H  HCH3  0   0.285    3.7227   3.6099   1.3775
 044  HBHB  H  HCH3  0   0.233    5.3817   3.7296   0.7988
 044  HBI   H  HCH2  0   0.256    7.1318   2.5425   0.5217
 044  HBIA  H  HCH2  0   0.287    7.6376   0.9129   0.1589
 044  HBJ   H  HCH1  0   0.197    6.1017   2.7897  -1.6920
 044  HBK   H  HCH3  0   0.239    8.9500   1.6841  -1.8564
 044  HBKA  H  HCH3  0   0.231    8.1829   2.7354  -3.0475
 044  HBKB  H  HCH3  0   0.220    8.5115   3.3443  -1.4358
 044  HOBL  H  HOH1  0   0.432    6.3103   1.0004  -3.1327
 044  HBN   H  HCH3  0   0.213  -11.0894  -0.8200   2.0052
 044  HBNA  H  HCH3  0   0.214  -10.9768   0.9435   1.8168
 044  HBNB  H  HCH3  0   0.248  -12.3346   0.0582   1.1044
 044  OAZ   O  O     0  -0.467    3.4220  -1.4976   0.3287

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
 044  CAI  CAA   aromatic  1.413  0.020  1.413
 044  CAH  CAA   aromatic  1.377  0.020  1.377
 044  CAA  OBM   single    1.343  0.020  1.343
 044  CAG  CAB   aromatic  1.369  0.020  1.369
 044  CAB  CAC   aromatic  1.407  0.020  1.407
 044  CAB  HAB   single    0.930  0.020  1.080
 044  CAC  NAD   aromatic  1.304  0.020  1.304
 044  CAC  HAC   single    0.930  0.020  1.080
 044  NAD  CAE   aromatic  1.358  0.020  1.358
 044  CAF  CAE   aromatic  1.419  0.020  1.419
 044  CAE  CAH   aromatic  1.405  0.020  1.405
 044  CAG  CAF   aromatic  1.417  0.020  1.417
 044  CAF  CAJ   aromatic  1.407  0.020  1.407
 044  OAK  CAG   single    1.349  0.020  1.349
 044  CAH  HAH   single    0.930  0.020  1.080
 044  CAJ  CAI   aromatic  1.369  0.020  1.369
 044  CAI  HAI   single    0.930  0.020  1.080
 044  CAJ  HAJ   single    0.930  0.020  1.080
 044  CAL  OAK   single    1.369  0.020  1.369
 044  CAN  CAL   aromatic  1.385  0.020  1.385
 044  CAM  CAL   aromatic  1.383  0.020  1.383
 044  CAQ  CAM   aromatic  1.382  0.020  1.382
 044  CAM  HAM   single    0.930  0.020  1.080
 044  CAO  CAN   aromatic  1.379  0.020  1.379
 044  CAN  FBG   single    1.335  0.020  1.335
 044  CAP  CAO   aromatic  1.395  0.020  1.395
 044  CAO  HAO   single    0.930  0.020  1.080
 044  NAR  CAP   single    1.391  0.020  1.391
 044  CAP  CAQ   aromatic  1.397  0.020  1.397
 044  CAQ  HAQ   single    0.930  0.020  1.080
 044  CAU  NAR   single    1.358  0.020  1.358
 044  NAR  HNAR  single    0.860  0.020  1.020
 044  NAY  CAS   single    1.375  0.020  1.375
 044  CAS  OAZ   double    1.224  0.020  1.224
 044  CAS  CAT   single    1.445  0.020  1.445
 044  CAX  CAT   double    1.373  0.020  1.373
 044  CAT  CAU   single    1.462  0.020  1.462
 044  CAU  OAV   double    1.225  0.020  1.225
 044  CBI  NAW   single    1.451  0.020  1.451
 044  NAY  NAW   single    1.379  0.020  1.379
 044  NAW  CAX   single    1.349  0.020  1.349
 044  CAX  CBH   single    1.486  0.020  1.486
 044  CBA  NAY   single    1.410  0.020  1.410
 044  CBC  CBA   aromatic  1.386  0.020  1.386
 044  CBA  CBB   aromatic  1.390  0.020  1.390
 044  CBE  CBB   aromatic  1.386  0.020  1.386
 044  CBB  HBB   single    0.930  0.020  1.080
 044  CBD  CBC   aromatic  1.386  0.020  1.386
 044  CBC  HBC   single    0.930  0.020  1.080
 044  CBD  CBF   aromatic  1.387  0.020  1.387
 044  CBD  HBD   single    0.930  0.020  1.080
 044  CBF  CBE   aromatic  1.388  0.020  1.388
 044  CBE  HBE   single    0.930  0.020  1.080
 044  CBF  HBF   single    0.930  0.020  1.080
 044  CBH  HBH   single    0.970  0.020  1.090
 044  CBH  HBHA  single    0.970  0.020  1.090
 044  CBH  HBHB  single    0.970  0.020  1.090
 044  CBJ  CBI   single    1.525  0.020  1.525
 044  CBI  HBI   single    0.970  0.020  1.090
 044  CBI  HBIA  single    0.970  0.020  1.090
 044  OBL  CBJ   single    1.404  0.020  1.404
 044  CBK  CBJ   single    1.521  0.020  1.521
 044  CBJ  HBJ   single    0.970  0.020  1.090
 044  CBK  HBK   single    0.970  0.020  1.090
 044  CBK  HBKA  single    0.970  0.020  1.090
 044  CBK  HBKB  single    0.970  0.020  1.090
 044  OBL  HOBL  single    0.850  0.020  0.980
 044  OBM  CBN   single    1.408  0.020  1.408
 044  CBN  HBN   single    0.970  0.020  1.090
 044  CBN  HBNA  single    0.970  0.020  1.090
 044  CBN  HBNB  single    0.970  0.020  1.090

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
 044  OBM   CAA  CAI   123.44  3.000
 044  OBM   CAA  CAH   116.76  3.000
 044  CAI   CAA  CAH   119.80  3.000
 044  HAB   CAB  CAG   122.71  3.000
 044  HAB   CAB  CAC   119.47  3.000
 044  CAG   CAB  CAC   117.82  3.000
 044  HAC   CAC  NAD   116.59  3.000
 044  HAC   CAC  CAB   118.12  3.000
 044  NAD   CAC  CAB   125.28  3.000
 044  CAE   NAD  CAC   117.49  3.000
 044  CAH   CAE  CAF   119.14  3.000
 044  CAH   CAE  NAD   118.29  3.000
 044  CAF   CAE  NAD   122.56  3.000
 044  CAJ   CAF  CAG   123.66  3.000
 044  CAJ   CAF  CAE   118.98  3.000
 044  CAG   CAF  CAE   117.36  3.000
 044  OAK   CAG  CAF   115.91  3.000
 044  OAK   CAG  CAB   124.60  3.000
 044  CAF   CAG  CAB   119.49  3.000
 044  HAH   CAH  CAE   118.82  3.000
 044  HAH   CAH  CAA   120.26  3.000
 044  CAE   CAH  CAA   120.92  3.000
 044  HAI   CAI  CAJ   118.49  3.000
 044  HAI   CAI  CAA   121.37  3.000
 044  CAJ   CAI  CAA   120.13  3.000
 044  HAJ   CAJ  CAI   118.82  3.000
 044  HAJ   CAJ  CAF   120.16  3.000
 044  CAI   CAJ  CAF   121.02  3.000
 044  CAL   OAK  CAG   118.87  3.000
 044  CAN   CAL  CAM   118.54  3.000
 044  CAM   CAL  OAK   121.34  3.000
 044  CAN   CAL  OAK   120.08  3.000
 044  HAM   CAM  CAQ   120.04  3.000
 044  HAM   CAM  CAL   119.81  3.000
 044  CAQ   CAM  CAL   120.14  3.000
 044  FBG   CAN  CAO   119.01  3.000
 044  FBG   CAN  CAL   118.48  3.000
 044  CAO   CAN  CAL   122.51  3.000
 044  HAO   CAO  CAP   122.31  3.000
 044  HAO   CAO  CAN   118.93  3.000
 044  CAP   CAO  CAN   118.76  3.000
 044  NAR   CAP  CAQ   116.76  3.000
 044  CAQ   CAP  CAO   119.13  3.000
 044  NAR   CAP  CAO   124.11  3.000
 044  HAQ   CAQ  CAP   119.99  3.000
 044  HAQ   CAQ  CAM   119.10  3.000
 044  CAP   CAQ  CAM   120.92  3.000
 044  HNAR  NAR  CAU   114.95  3.000
 044  HNAR  NAR  CAP   116.01  3.000
 044  CAU   NAR  CAP   129.01  3.000
 044  OAZ   CAS  NAY   124.59  3.000
 044  OAZ   CAS  CAT   130.63  3.000
 044  NAY   CAS  CAT   104.75  3.000
 044  CAX   CAT  CAU   126.62  3.000
 044  CAU   CAT  CAS   125.87  3.000
 044  CAX   CAT  CAS   107.50  3.000
 044  OAV   CAU  CAT   122.42  3.000
 044  OAV   CAU  NAR   124.31  3.000
 044  CAT   CAU  NAR   113.26  3.000
 044  CBI   NAW  NAY   118.77  3.000
 044  NAY   NAW  CAX   108.11  3.000
 044  CBI   NAW  CAX   125.29  3.000
 044  CBH   CAX  NAW   121.58  3.000
 044  CBH   CAX  CAT   129.07  3.000
 044  NAW   CAX  CAT   109.35  3.000
 044  CBA   NAY  NAW   121.52  3.000
 044  CBA   NAY  CAS   125.37  3.000
 044  NAW   NAY  CAS   110.12  3.000
 044  CBC   CBA  CBB   120.69  3.000
 044  CBB   CBA  NAY   120.44  3.000
 044  CBC   CBA  NAY   118.86  3.000
 044  HBB   CBB  CBE   120.41  3.000
 044  HBB   CBB  CBA   120.07  3.000
 044  CBE   CBB  CBA   119.52  3.000
 044  HBC   CBC  CBD   120.96  3.000
 044  HBC   CBC  CBA   119.64  3.000
 044  CBD   CBC  CBA   119.40  3.000
 044  HBD   CBD  CBF   120.06  3.000
 044  HBD   CBD  CBC   119.65  3.000
 044  CBF   CBD  CBC   120.29  3.000
 044  HBE   CBE  CBF   120.17  3.000
 044  HBE   CBE  CBB   119.74  3.000
 044  CBF   CBE  CBB   120.08  3.000
 044  HBF   CBF  CBE   120.00  3.000
 044  HBF   CBF  CBD   120.01  3.000
 044  CBE   CBF  CBD   120.00  3.000
 044  HBHB  CBH  HBHA  108.18  3.000
 044  HBHB  CBH  HBH   108.56  3.000
 044  HBHA  CBH  HBH   106.76  3.000
 044  HBHB  CBH  CAX   112.45  3.000
 044  HBHA  CBH  CAX   109.91  3.000
 044  HBH   CBH  CAX   110.79  3.000
 044  HBIA  CBI  HBI   106.28  3.000
 044  HBIA  CBI  CBJ   110.10  3.000
 044  HBI   CBI  CBJ   109.91  3.000
 044  HBIA  CBI  NAW   107.88  3.000
 044  HBI   CBI  NAW   108.29  3.000
 044  CBJ   CBI  NAW   114.06  3.000
 044  HBJ   CBJ  OBL   110.69  3.000
 044  HBJ   CBJ  CBK   108.42  3.000
 044  OBL   CBJ  CBK   112.75  3.000
 044  HBJ   CBJ  CBI   108.11  3.000
 044  CBK   CBJ  CBI   109.90  3.000
 044  OBL   CBJ  CBI   106.87  3.000
 044  HBKB  CBK  HBKA  107.02  3.000
 044  HBKB  CBK  HBK   108.29  3.000
 044  HBKA  CBK  HBK   107.94  3.000
 044  HBKB  CBK  CBJ   111.38  3.000
 044  HBKA  CBK  CBJ   111.06  3.000
 044  HBK   CBK  CBJ   110.98  3.000
 044  HOBL  OBL  CBJ   109.04  3.000
 044  CBN   OBM  CAA   119.19  3.000
 044  HBNB  CBN  HBNA  108.55  3.000
 044  HBNB  CBN  HBN   108.50  3.000
 044  HBNA  CBN  HBN   108.66  3.000
 044  HBNB  CBN  OBM   106.40  3.000
 044  HBNA  CBN  OBM   112.22  3.000
 044  HBN   CBN  OBM   112.36  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
 044  CONST_01  CAF   CAJ  CAI  CAA    0.00   0.0  0
 044  CONST_02  NAD   CAE  CAH  CAA  180.00   0.0  0
 044  CONST_03  CAF   CAE  CAH  CAA    0.00   0.0  0
 044  CONST_04  CAE   CAF  CAG  CAB    0.00   0.0  0
 044  CONST_05  CAJ   CAF  CAG  CAB  180.00   0.0  0
 044  CONST_06  CAE   NAD  CAC  CAB    0.00   0.0  0
 044  CONST_07  CAF   CAG  CAB  CAC    0.00   0.0  0
 044  CONST_08  CAF   CAE  NAD  CAC    0.00   0.0  0
 044  CONST_09  CAH   CAE  NAD  CAC  180.00   0.0  0
 044  CONST_10  CAG   CAB  CAC  NAD    0.00   0.0  0
 044  CONST_11  CAG   CAF  CAE  NAD    0.00   0.0  0
 044  CONST_12  CAJ   CAF  CAE  NAD  180.00   0.0  0
 044  CONST_13  CAI   CAJ  CAF  CAE    0.00   0.0  0
 044  CONST_14  CAI   CAA  CAH  CAE    0.00   0.0  0
 044  CONST_15  CAH   CAE  CAF  CAG  180.00   0.0  0
 044  CONST_16  CAI   CAJ  CAF  CAG  180.00   0.0  0
 044  CONST_17  CAJ   CAI  CAA  CAH    0.00   0.0  0
 044  CONST_18  CAJ   CAF  CAE  CAH    0.00   0.0  0
 044  CONST_19  CAP   CAO  CAN  CAL    0.00   0.0  0
 044  CONST_20  CAP   CAQ  CAM  CAL    0.00   0.0  0
 044  CONST_21  CAO   CAN  CAL  CAM    0.00   0.0  0
 044  CONST_22  CAO   CAP  CAQ  CAM    0.00   0.0  0
 044  CONST_23  CAQ   CAM  CAL  CAN    0.00   0.0  0
 044  CONST_24  CAQ   CAP  CAO  CAN    0.00   0.0  0
 044  CONST_25  CBF   CBD  CBC  CBA    0.00   0.0  0
 044  CONST_26  CBF   CBE  CBB  CBA    0.00   0.0  0
 044  CONST_27  CBD   CBC  CBA  CBB    0.00   0.0  0
 044  CONST_28  CBD   CBF  CBE  CBB    0.00   0.0  0
 044  CONST_29  CBE   CBB  CBA  CBC    0.00   0.0  0
 044  CONST_30  CBE   CBF  CBD  CBC    0.00   0.0  0
 044  CONST_31  CBD   CBC  CBA  NAY  180.00   0.0  0
 044  CONST_32  CBE   CBB  CBA  NAY  180.00   0.0  0
 044  CONST_33  NAW   NAY  CAS  CAT    0.00   0.0  0
 044  CONST_35  OAK   CAG  CAB  CAC  180.00   0.0  0
 044  CONST_36  OAK   CAG  CAF  CAE  180.00   0.0  0
 044  CONST_37  OBM   CAA  CAH  CAE  180.00   0.0  0
 044  CONST_38  OAK   CAG  CAF  CAJ    0.00   0.0  0
 044  CONST_39  OBM   CAA  CAI  CAJ  180.00   0.0  0
 044  CONST_40  CAO   CAN  CAL  OAK  180.00   0.0  0
 044  CONST_41  CAQ   CAM  CAL  OAK  180.00   0.0  0
 044  CONST_42  FBG   CAN  CAL  CAM  180.00   0.0  0
 044  CONST_43  NAR   CAP  CAQ  CAM  180.00   0.0  0
 044  CONST_44  NAR   CAP  CAO  CAN  180.00   0.0  0
 044  CONST_45  FBG   CAN  CAO  CAP  180.00   0.0  0
 044  CONST_46  OAZ   CAS  NAY  NAW  180.00   0.0  0
 044  CONST_47  CBA   NAY  CAS  OAZ    0.00   0.0  0
 044  CONST_48  HAJ   CAJ  CAI  CAA  180.00   0.0  0
 044  CONST_49  HAB   CAB  CAC  NAD  180.00   0.0  0
 044  CONST_50  HAH   CAH  CAE  NAD    0.00   0.0  0
 044  CONST_51  HAC   CAC  NAD  CAE  180.00   0.0  0
 044  CONST_52  HAI   CAI  CAJ  CAF  180.00   0.0  0
 044  CONST_53  HAO   CAO  CAN  CAL  180.00   0.0  0
 044  CONST_54  HAQ   CAQ  CAM  CAL  180.00   0.0  0
 044  CONST_55  HAM   CAM  CAL  CAN  180.00   0.0  0
 044  CONST_56  HBC   CBC  CBA  NAY    0.00   0.0  0
 044  CONST_57  HBB   CBB  CBA  NAY    0.00   0.0  0
 044  CONST_58  HBD   CBD  CBC  CBA  180.00   0.0  0
 044  CONST_59  HBE   CBE  CBB  CBA  180.00   0.0  0
 044  CONST_60  HBF   CBF  CBE  CBB  180.00   0.0  0
 044  CONST_61  CAT   CAU  NAR  CAP  180.00   0.0  0
 044  CONST_62  CAU   NAR  CAP  CAO    0.00   0.0  0
 044  CONST_63  CAU   NAR  CAP  CAQ  180.00   0.0  0
 044  CONST_64  HNAR  NAR  CAP  CAO  180.00   0.0  0
 044  CONST_65  OAV   CAU  NAR  CAP    0.00   0.0  0
 044  Var_01    CBC   CBA  NAY  CAS   73.07  30.0  3
 044  Var_02    CAN   CAL  OAK  CAG   80.35  30.0  2
 044  Var_03    CAS   CAT  CAU  NAR    2.12  30.0  2
 044  Var_04    CBJ   CBI  NAW  CAX  -62.78  30.0  2
 044  Var_05    HBH   CBH  CAX  CAT  -68.66  30.0  3
 044  Var_06    HBN   CBN  OBM  CAA  -62.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 044  chir_01  CBJ  CBI  OBL  CBK  positiv

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
 044  plan-1  CAS   0.020
 044  plan-1  CAT   0.020
 044  plan-1  CAU   0.020
 044  plan-1  NAW   0.020
 044  plan-1  CAX   0.020
 044  plan-1  NAY   0.020
 044  plan-1  CBA   0.020
 044  plan-1  CBH   0.020
 044  plan-1  CBI   0.020
 044  plan-1  OAZ   0.020
 044  plan-2  OAK   0.020
 044  plan-2  CAL   0.020
 044  plan-2  CAM   0.020
 044  plan-2  CAN   0.020
 044  plan-2  CAO   0.020
 044  plan-2  CAP   0.020
 044  plan-2  CAQ   0.020
 044  plan-2  NAR   0.020
 044  plan-2  FBG   0.020
 044  plan-2  HAM   0.020
 044  plan-2  HAO   0.020
 044  plan-2  HAQ   0.020
 044  plan-3  NAY   0.020
 044  plan-3  CBA   0.020
 044  plan-3  CBB   0.020
 044  plan-3  CBC   0.020
 044  plan-3  CBD   0.020
 044  plan-3  CBE   0.020
 044  plan-3  CBF   0.020
 044  plan-3  HBB   0.020
 044  plan-3  HBC   0.020
 044  plan-3  HBD   0.020
 044  plan-3  HBE   0.020
 044  plan-3  HBF   0.020
 044  plan-4  CAA   0.020
 044  plan-4  CAB   0.020
 044  plan-4  CAC   0.020
 044  plan-4  NAD   0.020
 044  plan-4  CAE   0.020
 044  plan-4  CAF   0.020
 044  plan-4  CAG   0.020
 044  plan-4  CAH   0.020
 044  plan-4  CAI   0.020
 044  plan-4  CAJ   0.020
 044  plan-4  OAK   0.020
 044  plan-4  OBM   0.020
 044  plan-4  HAB   0.020
 044  plan-4  HAC   0.020
 044  plan-4  HAH   0.020
 044  plan-4  HAI   0.020
 044  plan-4  HAJ   0.020
 044  plan-5  CAP   0.020
 044  plan-5  NAR   0.020
 044  plan-5  CAT   0.020
 044  plan-5  CAU   0.020
 044  plan-5  OAV   0.020
 044  plan-5  HNAR  0.020

