# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:26:37 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-[(3~{S},4~{R})-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C
#
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
 7HF  7HF  1-[(3~{S},4~{R})-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea  ligand  67  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HF
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
 7HF  CAP  C  CR16  0  -0.485   2.9695   1.2250   0.5990
 7HF  CAK  C  CR6   0   0.421   3.0160   2.5462   0.2077
 7HF  FBF  F  F     0  -0.314   3.3010   3.5019   1.1022
 7HF  CAQ  C  CR6   0   0.388   2.7591   2.9033  -1.1011
 7HF  FBG  F  F     0  -0.311   2.7993   4.1950  -1.4510
 7HF  CAD  C  CR16  0  -0.388   2.4596   1.9334  -2.0347
 7HF  CAA  C  CR16  0  -0.308   2.4156   0.6038  -1.6447
 7HF  CAN  C  CR6   0   0.224   2.6704   0.2306  -0.3270
 7HF  CBJ  C  CH1   0  -0.391   2.6347  -1.2049   0.1064
 7HF  CAZ  C  CH2   0  -0.234   3.6764  -2.1112  -0.5328
 7HF  NAB  N  NT    0  -0.442   3.2222  -3.4377  -0.1579
 7HF  CBD  C  CH2   0  -0.308   3.8794  -4.5090  -0.8668
 7HF  CAW  C  CH2   0  -0.137   3.8229  -5.8448  -0.1565
 7HF  OAM  O  O2    0  -0.477   2.5126  -6.3525  -0.1644
 7HF  CBI  C  CH3   0  -0.391   2.3961  -7.5666   0.5292
 7HF  CAR  C  CH2   0  -0.238   1.7617  -3.4422  -0.1703
 7HF  CBH  C  CH1   0  -0.089   1.3484  -1.9622  -0.2512
 7HF  NAJ  N  NH1   0  -0.687   0.2174  -1.6214   0.5652
 7HF  CAS  C  C     0   0.738  -0.8643  -0.9593   0.0949
 7HF  OBA  O  O     0  -0.511  -1.0365  -0.6568  -1.0740
 7HF  NAO  N  NH1   0  -0.792  -1.7993  -0.6535   1.0584
 7HF  CAV  C  CR5   0   0.591  -2.9737  -0.0025   0.7154
 7HF  CAG  C  CR5   0  -0.235  -4.2320  -0.5157   0.5193
 7HF  CBE  C  CH3   0  -0.735  -4.6869  -1.9269   0.6335
 7HF  CAX  C  CR5   0   0.520  -4.9844   0.6198   0.1494
 7HF  OAI  O  O2    0  -0.476  -6.2848   0.5810  -0.1377
 7HF  CAL  C  CH2   0  -0.176  -6.8968   1.8039  -0.5474
 7HF  CAF  C  CH3   0  -0.688  -8.3533   1.5265  -0.8302
 7HF  NAT  N  N     0  -0.336  -4.2665   1.7169   0.1171
 7HF  NAY  N  NR5   0  -0.439  -3.0312   1.3370   0.4836
 7HF  CAE  C  CR6   0   0.350  -1.9894   2.2838   0.5060
 7HF  CAU  C  CR16  0  -0.289  -1.9093   3.2269  -0.5128
 7HF  CAH  C  CR16  0  -0.251  -0.9071   4.1839  -0.4854
 7HF  CBB  C  CR16  0  -0.254   0.0228   4.1991   0.5452
 7HF  CBC  C  CR16  0  -0.245  -0.0625   3.2538   1.5572
 7HF  CAC  C  CR16  0  -0.280  -1.0707   2.3016   1.5497
 7HF  H1   H  HCR6  0   0.278   3.1725   0.9764   1.6336
 7HF  H2   H  HCR6  0   0.285   2.2573   2.2193  -3.0586
 7HF  H3   H  HCR6  0   0.258   2.1788  -0.1459  -2.3887
 7HF  H4   H  HCH1  0   0.265   2.7716  -1.2497   1.1923
 7HF  H5   H  HCH2  0   0.199   3.6995  -1.9537  -1.6244
 7HF  H6   H  HCH2  0   0.243   4.6849  -1.9211  -0.1577
 7HF  H8   H  HCH2  0   0.200   3.4979  -4.6247  -1.8956
 7HF  H9   H  HCH2  0   0.241   4.9380  -4.2524  -0.9578
 7HF  H10  H  HCH2  0   0.201   4.5080  -6.5409  -0.6627
 7HF  H11  H  HCH2  0   0.194   4.1905  -5.7238   0.8728
 7HF  H12  H  HCH3  0   0.232   1.3553  -7.8854   0.4807
 7HF  H13  H  HCH3  0   0.201   3.0192  -8.3553   0.0897
 7HF  H14  H  HCH3  0   0.202   2.6785  -7.4675   1.5845
 7HF  H15  H  HCH2  0   0.213   1.3537  -3.9933  -1.0259
 7HF  H16  H  HCH2  0   0.223   1.3616  -3.9142   0.7312
 7HF  H17  H  HCH1  0   0.271   1.0777  -1.7266  -1.2799
 7HF  H18  H  HNH1  0   0.392   0.2962  -1.7926   1.5558
 7HF  H19  H  HNH1  0   0.410  -1.6765  -0.9589   2.0116
 7HF  H20  H  HCH3  0   0.244  -5.4493  -2.0472   1.4049
 7HF  H21  H  HCH3  0   0.244  -5.1146  -2.2874  -0.3032
 7HF  H22  H  HCH3  0   0.241  -3.8534  -2.5804   0.8888
 7HF  H23  H  HCH2  0   0.223  -6.7895   2.5562   0.2391
 7HF  H24  H  HCH2  0   0.223  -6.3938   2.1889  -1.4392
 7HF  H25  H  HCH3  0   0.234  -8.4745   0.7923  -1.6269
 7HF  H26  H  HCH3  0   0.234  -8.8729   1.1661   0.0578
 7HF  H27  H  HCH3  0   0.237  -8.8403   2.4478  -1.1490
 7HF  H28  H  HCR6  0   0.264  -2.6287   3.2121  -1.3203
 7HF  H29  H  HCR6  0   0.257  -0.8500   4.9167  -1.2795
 7HF  H30  H  HCR6  0   0.254   0.8055   4.9449   0.5605
 7HF  H31  H  HCR6  0   0.255   0.6518   3.2597   2.3697
 7HF  H32  H  HCR6  0   0.261  -1.1456   1.5929   2.3623

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
 7HF  CAF  CAL  single    1.509  0.020  1.509
 7HF  CAL  OAI  single    1.428  0.020  1.428
 7HF  CBC  CAC  aromatic  1.387  0.020  1.387
 7HF  CBC  CBB  aromatic  1.387  0.020  1.387
 7HF  OAI  CAX  single    1.332  0.020  1.332
 7HF  CAC  CAE  aromatic  1.391  0.020  1.391
 7HF  NAT  CAX  aromatic  1.311  0.020  1.311
 7HF  NAT  NAY  aromatic  1.343  0.020  1.343
 7HF  CBB  CAH  aromatic  1.388  0.020  1.388
 7HF  CAX  CAG  aromatic  1.411  0.020  1.411
 7HF  CAE  NAY  single    1.408  0.020  1.408
 7HF  CAE  CAU  aromatic  1.391  0.020  1.391
 7HF  NAY  CAV  aromatic  1.361  0.020  1.361
 7HF  CAH  CAU  aromatic  1.386  0.020  1.386
 7HF  CAG  CAV  aromatic  1.373  0.020  1.373
 7HF  CAG  CBE  single    1.487  0.020  1.487
 7HF  CAV  NAO  single    1.386  0.020  1.386
 7HF  OBA  CAS  double    1.220  0.020  1.220
 7HF  NAO  CAS  single    1.377  0.020  1.377
 7HF  CAS  NAJ  single    1.353  0.020  1.353
 7HF  CBI  OAM  single    1.403  0.020  1.403
 7HF  CAW  OAM  single    1.405  0.020  1.405
 7HF  CAW  CBD  single    1.514  0.020  1.514
 7HF  CAR  CBH  single    1.539  0.020  1.539
 7HF  CAR  NAB  single    1.461  0.020  1.461
 7HF  NAJ  CBH  single    1.436  0.020  1.436
 7HF  CBH  CBJ  single    1.535  0.020  1.535
 7HF  CBD  NAB  single    1.443  0.020  1.443
 7HF  NAB  CAZ  single    1.451  0.020  1.451
 7HF  CBJ  CAZ  single    1.522  0.020  1.522
 7HF  CBJ  CAN  single    1.500  0.020  1.500
 7HF  CAP  CAN  aromatic  1.391  0.020  1.391
 7HF  CAP  CAK  aromatic  1.379  0.020  1.379
 7HF  FBF  CAK  single    1.340  0.020  1.340
 7HF  CAN  CAA  aromatic  1.393  0.020  1.393
 7HF  CAK  CAQ  aromatic  1.381  0.020  1.381
 7HF  CAA  CAD  aromatic  1.386  0.020  1.386
 7HF  CAQ  CAD  aromatic  1.379  0.020  1.379
 7HF  CAQ  FBG  single    1.339  0.020  1.339
 7HF  CAP  H1   single    0.930  0.020  1.080
 7HF  CAD  H2   single    0.930  0.020  1.080
 7HF  CAA  H3   single    0.930  0.020  1.080
 7HF  CBJ  H4   single    0.970  0.020  1.090
 7HF  CAZ  H5   single    0.970  0.020  1.090
 7HF  CAZ  H6   single    0.970  0.020  1.090
 7HF  CBD  H8   single    0.970  0.020  1.090
 7HF  CBD  H9   single    0.970  0.020  1.090
 7HF  CAW  H10  single    0.970  0.020  1.090
 7HF  CAW  H11  single    0.970  0.020  1.090
 7HF  CBI  H12  single    0.970  0.020  1.090
 7HF  CBI  H13  single    0.970  0.020  1.090
 7HF  CBI  H14  single    0.970  0.020  1.090
 7HF  CAR  H15  single    0.970  0.020  1.090
 7HF  CAR  H16  single    0.970  0.020  1.090
 7HF  CBH  H17  single    0.970  0.020  1.090
 7HF  NAJ  H18  single    0.860  0.020  1.020
 7HF  NAO  H19  single    0.860  0.020  1.020
 7HF  CBE  H20  single    0.970  0.020  1.090
 7HF  CBE  H21  single    0.970  0.020  1.090
 7HF  CBE  H22  single    0.970  0.020  1.090
 7HF  CAL  H23  single    0.970  0.020  1.090
 7HF  CAL  H24  single    0.970  0.020  1.090
 7HF  CAF  H25  single    0.970  0.020  1.090
 7HF  CAF  H26  single    0.970  0.020  1.090
 7HF  CAF  H27  single    0.970  0.020  1.090
 7HF  CAU  H28  single    0.930  0.020  1.080
 7HF  CAH  H29  single    0.930  0.020  1.080
 7HF  CBB  H30  single    0.930  0.020  1.080
 7HF  CBC  H31  single    0.930  0.020  1.080
 7HF  CAC  H32  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
 7HF  H1   CAP  CAN  120.79  3.000
 7HF  H1   CAP  CAK  118.99  3.000
 7HF  CAN  CAP  CAK  120.22  3.000
 7HF  CAQ  CAK  FBF  119.21  3.000
 7HF  CAQ  CAK  CAP  120.70  3.000
 7HF  FBF  CAK  CAP  120.09  3.000
 7HF  CAD  CAQ  FBG  120.54  3.000
 7HF  FBG  CAQ  CAK  119.45  3.000
 7HF  CAD  CAQ  CAK  120.01  3.000
 7HF  H2   CAD  CAA  120.91  3.000
 7HF  H2   CAD  CAQ  119.69  3.000
 7HF  CAA  CAD  CAQ  119.41  3.000
 7HF  H3   CAA  CAN  120.31  3.000
 7HF  H3   CAA  CAD  118.55  3.000
 7HF  CAN  CAA  CAD  121.15  3.000
 7HF  CBJ  CAN  CAA  121.69  3.000
 7HF  CAA  CAN  CAP  118.52  3.000
 7HF  CBJ  CAN  CAP  119.79  3.000
 7HF  H4   CBJ  CBH  108.39  3.000
 7HF  H4   CBJ  CAZ  107.85  3.000
 7HF  CBH  CBJ  CAZ  100.49  3.000
 7HF  H4   CBJ  CAN  108.82  3.000
 7HF  CAZ  CBJ  CAN  115.62  3.000
 7HF  CBH  CBJ  CAN  115.14  3.000
 7HF  H6   CAZ  H5   107.19  3.000
 7HF  H6   CAZ  NAB  111.05  3.000
 7HF  H5   CAZ  NAB  113.12  3.000
 7HF  H6   CAZ  CBJ  112.58  3.000
 7HF  H5   CAZ  CBJ  110.18  3.000
 7HF  NAB  CAZ  CBJ  102.80  3.000
 7HF  CAR  NAB  CBD  116.68  3.000
 7HF  CBD  NAB  CAZ  114.15  3.000
 7HF  CAR  NAB  CAZ  108.27  3.000
 7HF  H9   CBD  H8   106.37  3.000
 7HF  H9   CBD  CAW  106.40  3.000
 7HF  H8   CBD  CAW  109.40  3.000
 7HF  H9   CBD  NAB  107.92  3.000
 7HF  H8   CBD  NAB  112.24  3.000
 7HF  CAW  CBD  NAB  114.05  3.000
 7HF  H11  CAW  H10  106.99  3.000
 7HF  H11  CAW  OAM  110.90  3.000
 7HF  H10  CAW  OAM  110.46  3.000
 7HF  H11  CAW  CBD  109.25  3.000
 7HF  H10  CAW  CBD  108.61  3.000
 7HF  OAM  CAW  CBD  110.54  3.000
 7HF  CBI  OAM  CAW  112.78  3.000
 7HF  H14  CBI  H13  107.71  3.000
 7HF  H14  CBI  H12  108.37  3.000
 7HF  H13  CBI  H12  108.32  3.000
 7HF  H14  CBI  OAM  112.09  3.000
 7HF  H13  CBI  OAM  112.15  3.000
 7HF  H12  CBI  OAM  108.08  3.000
 7HF  H16  CAR  H15  106.87  3.000
 7HF  H16  CAR  CBH  111.12  3.000
 7HF  H15  CAR  CBH  110.02  3.000
 7HF  H16  CAR  NAB  111.12  3.000
 7HF  H15  CAR  NAB  112.35  3.000
 7HF  CBH  CAR  NAB  105.43  3.000
 7HF  H17  CBH  NAJ  106.85  3.000
 7HF  H17  CBH  CAR  108.92  3.000
 7HF  NAJ  CBH  CAR  114.20  3.000
 7HF  H17  CBH  CBJ  108.75  3.000
 7HF  NAJ  CBH  CBJ  114.24  3.000
 7HF  CAR  CBH  CBJ  103.72  3.000
 7HF  H18  NAJ  CAS  119.16  3.000
 7HF  H18  NAJ  CBH  117.17  3.000
 7HF  CAS  NAJ  CBH  123.25  3.000
 7HF  NAO  CAS  OBA  121.32  3.000
 7HF  NAO  CAS  NAJ  114.10  3.000
 7HF  OBA  CAS  NAJ  124.58  3.000
 7HF  H19  NAO  CAV  118.64  3.000
 7HF  H19  NAO  CAS  120.77  3.000
 7HF  CAV  NAO  CAS  120.43  3.000
 7HF  NAY  CAV  CAG  107.76  3.000
 7HF  CAG  CAV  NAO  129.52  3.000
 7HF  NAY  CAV  NAO  122.71  3.000
 7HF  CAX  CAG  CBE  128.36  3.000
 7HF  CBE  CAG  CAV  128.61  3.000
 7HF  CAX  CAG  CAV  103.02  3.000
 7HF  H22  CBE  H21  107.63  3.000
 7HF  H22  CBE  H20  107.63  3.000
 7HF  H21  CBE  H20  107.25  3.000
 7HF  H22  CBE  CAG  110.68  3.000
 7HF  H21  CBE  CAG  111.56  3.000
 7HF  H20  CBE  CAG  111.88  3.000
 7HF  NAT  CAX  OAI  123.59  3.000
 7HF  NAT  CAX  CAG  112.81  3.000
 7HF  OAI  CAX  CAG  123.60  3.000
 7HF  CAL  OAI  CAX  117.09  3.000
 7HF  H24  CAL  H23  107.41  3.000
 7HF  H24  CAL  CAF  110.83  3.000
 7HF  H23  CAL  CAF  110.84  3.000
 7HF  H24  CAL  OAI  109.78  3.000
 7HF  H23  CAL  OAI  109.92  3.000
 7HF  CAF  CAL  OAI  108.06  3.000
 7HF  H27  CAF  H26  107.75  3.000
 7HF  H27  CAF  H25  107.82  3.000
 7HF  H26  CAF  H25  108.64  3.000
 7HF  H27  CAF  CAL  109.31  3.000
 7HF  H26  CAF  CAL  111.60  3.000
 7HF  H25  CAF  CAL  111.59  3.000
 7HF  NAY  NAT  CAX  105.08  3.000
 7HF  CAE  NAY  NAT  119.65  3.000
 7HF  CAE  NAY  CAV  128.91  3.000
 7HF  NAT  NAY  CAV  111.32  3.000
 7HF  CAC  CAE  CAU  120.21  3.000
 7HF  CAU  CAE  NAY  119.14  3.000
 7HF  CAC  CAE  NAY  120.62  3.000
 7HF  H28  CAU  CAH  120.34  3.000
 7HF  H28  CAU  CAE  119.96  3.000
 7HF  CAH  CAU  CAE  119.70  3.000
 7HF  H29  CAH  CBB  120.14  3.000
 7HF  H29  CAH  CAU  119.42  3.000
 7HF  CBB  CAH  CAU  120.43  3.000
 7HF  H30  CBB  CBC  120.27  3.000
 7HF  H30  CBB  CAH  120.19  3.000
 7HF  CBC  CBB  CAH  119.53  3.000
 7HF  H31  CBC  CAC  119.20  3.000
 7HF  H31  CBC  CBB  120.23  3.000
 7HF  CAC  CBC  CBB  120.56  3.000
 7HF  H32  CAC  CBC  119.77  3.000
 7HF  H32  CAC  CAE  120.67  3.000
 7HF  CBC  CAC  CAE  119.55  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
 7HF  CONST_01  CAD  CAA  CAN  CAP    0.00   0.0  0
 7HF  CONST_02  CAD  CAQ  CAK  CAP    0.00   0.0  0
 7HF  CONST_03  CAA  CAN  CAP  CAK    0.00   0.0  0
 7HF  CONST_04  CAA  CAD  CAQ  CAK    0.00   0.0  0
 7HF  CONST_05  CAN  CAP  CAK  CAQ    0.00   0.0  0
 7HF  CONST_06  CAN  CAA  CAD  CAQ    0.00   0.0  0
 7HF  CONST_07  CAX  NAT  NAY  CAV    0.00   0.0  0
 7HF  CONST_10  NAT  CAX  CAG  CAV    0.00   0.0  0
 7HF  CONST_11  NAY  NAT  CAX  CAG    0.00   0.0  0
 7HF  CONST_12  NAT  NAY  CAV  CAG    0.00   0.0  0
 7HF  CONST_13  CAE  NAY  CAV  CAG  180.00   0.0  0
 7HF  CONST_14  CAE  NAY  NAT  CAX  180.00   0.0  0
 7HF  CONST_15  NAY  CAV  CAG  CAX    0.00   0.0  0
 7HF  CONST_18  CBC  CAC  CAE  NAY  180.00   0.0  0
 7HF  CONST_19  CAH  CAU  CAE  NAY  180.00   0.0  0
 7HF  CONST_20  CBB  CBC  CAC  CAE    0.00   0.0  0
 7HF  CONST_21  CBB  CAH  CAU  CAE    0.00   0.0  0
 7HF  CONST_22  CBC  CAC  CAE  CAU    0.00   0.0  0
 7HF  CONST_23  CBC  CBB  CAH  CAU    0.00   0.0  0
 7HF  CONST_24  CAC  CBC  CBB  CAH    0.00   0.0  0
 7HF  CONST_25  CAC  CAE  CAU  CAH    0.00   0.0  0
 7HF  CONST_26  CBJ  CAN  CAP  CAK  180.00   0.0  0
 7HF  CONST_27  CBJ  CAN  CAA  CAD  180.00   0.0  0
 7HF  CONST_28  FBG  CAQ  CAK  CAP  180.00   0.0  0
 7HF  CONST_29  CAN  CAP  CAK  FBF  180.00   0.0  0
 7HF  CONST_30  CAD  CAQ  CAK  FBF  180.00   0.0  0
 7HF  CONST_31  CAA  CAD  CAQ  FBG  180.00   0.0  0
 7HF  CONST_32  NAT  NAY  CAV  NAO  180.00   0.0  0
 7HF  CONST_33  CAE  NAY  CAV  NAO    0.00   0.0  0
 7HF  CONST_34  CAX  CAG  CAV  NAO  180.00   0.0  0
 7HF  CONST_35  OAI  CAX  CAG  CAV  180.00   0.0  0
 7HF  CONST_36  NAT  CAX  CAG  CBE  180.00   0.0  0
 7HF  CONST_37  NAY  CAV  CAG  CBE  180.00   0.0  0
 7HF  CONST_38  NAY  NAT  CAX  OAI  180.00   0.0  0
 7HF  CONST_39  H3   CAA  CAN  CAP  180.00   0.0  0
 7HF  CONST_40  H2   CAD  CAQ  CAK  180.00   0.0  0
 7HF  CONST_41  H1   CAP  CAK  CAQ  180.00   0.0  0
 7HF  CONST_42  H32  CAC  CAE  NAY    0.00   0.0  0
 7HF  CONST_43  H28  CAU  CAE  NAY    0.00   0.0  0
 7HF  CONST_44  H31  CBC  CAC  CAE  180.00   0.0  0
 7HF  CONST_45  H29  CAH  CAU  CAE  180.00   0.0  0
 7HF  CONST_46  H30  CBB  CAH  CAU  180.00   0.0  0
 7HF  CONST_50  OBA  CAS  NAJ  CBH    0.00   0.0  0
 7HF  CONST_51  CAV  NAO  CAS  OBA    0.00   0.0  0
 7HF  CONST_52  CAV  NAO  CAS  NAJ  180.00   0.0  0
 7HF  CONST_53  NAO  CAS  NAJ  CBH  180.00   0.0  0
 7HF  CONST_54  H18  NAJ  CAS  OBA  180.00   0.0  0
 7HF  Var_01    CAR  NAB  CAZ  CBJ   36.04  30.0  1
 7HF  Var_02    CBH  CAR  NAB  CAZ  -12.96  30.0  1
 7HF  Var_03    CAW  CBD  NAB  CAZ  157.99  30.0  2
 7HF  Var_04    NAT  CAX  OAI  CAL    2.36  30.0  2
 7HF  Var_05    H20  CBE  CAG  CAV  118.68  30.0  2
 7HF  Var_06    OAM  CAW  CBD  NAB   69.70  30.0  1
 7HF  Var_07    CAF  CAL  OAI  CAX  179.51  30.0  1
 7HF  Var_08    H12  CBI  OAM  CAW  179.63  30.0  3
 7HF  Var_09    H25  CAF  CAL  OAI  -60.63  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
 7HF  chir_01  CBJ  CBH  CAZ  CAN  negativ
 7HF  chir_02  CBH  NAJ  CBJ  CAR  negativ

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
 7HF  plan-1  NAO  0.020
 7HF  plan-1  CAV  0.020
 7HF  plan-1  CAG  0.020
 7HF  plan-1  CBE  0.020
 7HF  plan-1  CAX  0.020
 7HF  plan-1  OAI  0.020
 7HF  plan-1  NAT  0.020
 7HF  plan-1  NAY  0.020
 7HF  plan-1  CAE  0.020
 7HF  plan-2  CAP  0.020
 7HF  plan-2  CAK  0.020
 7HF  plan-2  FBF  0.020
 7HF  plan-2  CAQ  0.020
 7HF  plan-2  FBG  0.020
 7HF  plan-2  CAD  0.020
 7HF  plan-2  CAA  0.020
 7HF  plan-2  CAN  0.020
 7HF  plan-2  CBJ  0.020
 7HF  plan-2  H1   0.020
 7HF  plan-2  H2   0.020
 7HF  plan-2  H3   0.020
 7HF  plan-3  NAY  0.020
 7HF  plan-3  CAE  0.020
 7HF  plan-3  CAU  0.020
 7HF  plan-3  CAH  0.020
 7HF  plan-3  CBB  0.020
 7HF  plan-3  CBC  0.020
 7HF  plan-3  CAC  0.020
 7HF  plan-3  H28  0.020
 7HF  plan-3  H29  0.020
 7HF  plan-3  H30  0.020
 7HF  plan-3  H31  0.020
 7HF  plan-3  H32  0.020
 7HF  plan-4  CBH  0.020
 7HF  plan-4  NAJ  0.020
 7HF  plan-4  CAS  0.020
 7HF  plan-4  OBA  0.020
 7HF  plan-4  NAO  0.020
 7HF  plan-4  CAV  0.020
 7HF  plan-4  H18  0.020
 7HF  plan-4  H19  0.020

