# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:01:33 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O
#
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
 8HF  8HF  'propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate'  ligand  68  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8HF
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
 8HF  CAA  C   CR16  0  -0.303   0.0165  -3.1371  -1.4201
 8HF  CAB  C   CR16  0  -0.262   1.1435  -2.9495  -0.6695
 8HF  CAC  C   CR6   0  -0.080   1.1844  -1.9465   0.3229
 8HF  CAD  C   CR16  0  -0.306   0.0788  -1.1756   0.5659
 8HF  CAE  C   CR66  0   0.208  -1.1124  -1.3709  -0.1679
 8HF  CAF  C   CR66  0   0.158  -1.1362  -2.3596  -1.1839
 8HF  CAH  C   CR6   0   0.212  -3.2997  -0.7659  -0.5108
 8HF  CAI  C   CR16  0  -0.296  -3.4272  -1.7041  -1.5678
 8HF  CAJ  C   CR6   0   0.017  -2.3576  -2.4833  -1.8883
 8HF  CAK  C   CR6   0   0.055  -4.4453   0.0774  -0.1158
 8HF  CAL  C   CR16  0  -0.262  -4.2351   1.2765   0.5621
 8HF  CAM  C   CR16  0  -0.306  -5.2994   2.0729   0.9558
 8HF  CAN  C   CR6   0   0.103  -6.6133   1.6924   0.6945
 8HF  CAO  C   CR16  0  -0.281  -6.8212   0.4901   0.0195
 8HF  CAP  C   CR16  0  -0.306  -5.7609  -0.3028  -0.3819
 8HF  CAQ  C   CT    0   0.158  -7.8035   2.5265   1.1335
 8HF  CAR  C   CH3   0  -0.667  -8.6751   2.8803  -0.0746
 8HF  CAS  C   CH3   0  -0.664  -8.6205   1.7459   2.1681
 8HF  CAV  C   C     0   0.525   2.3980  -1.8430   1.1937
 8HF  CAY  C   CH2   0  -0.314   4.0748  -0.4186   2.2394
 8HF  CAZ  C   CH1   0  -0.114   5.4089  -0.2266   1.5261
 8HF  CBB  C   CH2   0  -0.295   4.1402   0.6904  -0.3882
 8HF  CBC  C   CH2   0  -0.323   2.8430   0.4663   0.3749
 8HF  CBD  C   C     0   0.774   6.3091   1.6603   0.3042
 8HF  CBE  C   CH3   0  -0.655   5.9512  -1.5161   0.9205
 8HF  CBH  C   CH2   0  -0.146   7.1372   3.4028  -1.0628
 8HF  CBI  C   CH2   0  -0.467   6.7522   4.0934  -2.3537
 8HF  CBJ  C   CH3   0  -0.674   7.7935   5.1342  -2.7418
 8HF  NAG  N   N     0  -0.465  -2.1783  -0.6073   0.1457
 8HF  NAW  N   NT    0  -0.451   2.9881  -0.6362   1.3053
 8HF  NBA  N   NT    0  -0.505   5.2636   0.8267   0.5238
 8HF  OAT  O   OH1   0  -0.668  -7.2919   3.7084   1.7165
 8HF  OAX  O   O     0  -0.476   2.7740  -2.8368   1.7977
 8HF  OBF  O   O2    0  -0.484   6.1180   2.4482  -0.7524
 8HF  OBG  O   O     0  -0.525   7.3095   1.7006   0.9942
 8HF  H1   H   HCR6  0   0.268   0.0091  -3.8947  -2.1912
 8HF  H2   H   HCR6  0   0.272   2.0145  -3.5662  -0.8482
 8HF  H3   H   HCR6  0   0.277   0.0800  -0.4113   1.3333
 8HF  H4   H   HCR6  0   0.295  -4.3494  -1.7888  -2.1241
 8HF  CL1  CL  CL    0  -0.095  -2.4961  -3.6252  -3.1707
 8HF  H6   H   HCR6  0   0.253  -3.2248   1.5964   0.7794
 8HF  H7   H   HCR6  0   0.258  -5.0882   2.9980   1.4722
 8HF  H8   H   HCR6  0   0.256  -7.8271   0.1536  -0.1988
 8HF  H9   H   HCR6  0   0.255  -5.9783  -1.2371  -0.8836
 8HF  H10  H   HCH3  0   0.231  -9.0825   1.9911  -0.5546
 8HF  H11  H   HCH3  0   0.234  -9.5220   3.4963   0.2375
 8HF  H12  H   HCH3  0   0.240  -8.1032   3.4352  -0.8193
 8HF  H13  H   HCH3  0   0.240  -8.0191   1.5211   3.0499
 8HF  H14  H   HCH3  0   0.234  -9.4891   2.3279   2.4851
 8HF  H15  H   HCH3  0   0.231  -8.9903   0.8038   1.7632
 8HF  H16  H   HCH2  0   0.273   4.1430  -1.2508   2.9347
 8HF  H17  H   HCH2  0   0.267   3.8461   0.4818   2.8177
 8HF  H18  H   HCH1  0   0.273   6.1114   0.1258   2.2802
 8HF  H19  H   HCH2  0   0.242   4.2995  -0.1462  -1.0774
 8HF  H20  H   HCH2  0   0.282   4.0313   1.5882  -0.9891
 8HF  H21  H   HCH2  0   0.258   2.5768   1.3705   0.9302
 8HF  H22  H   HCH2  0   0.283   2.0489   0.2748  -0.3420
 8HF  H23  H   HCH3  0   0.241   6.9293  -1.3447   0.4710
 8HF  H24  H   HCH3  0   0.237   6.0694  -2.2763   1.6931
 8HF  H25  H   HCH3  0   0.227   5.2949  -1.9264   0.1520
 8HF  H26  H   HCH2  0   0.226   8.1022   2.9023  -1.1734
 8HF  H27  H   HCH2  0   0.225   7.2266   4.1297  -0.2508
 8HF  H28  H   HCH2  0   0.231   6.6554   3.3515  -3.1503
 8HF  H29  H   HCH2  0   0.232   5.7757   4.5707  -2.2408
 8HF  H30  H   HCH3  0   0.225   7.8838   5.9120  -1.9819
 8HF  H31  H   HCH3  0   0.225   8.7782   4.6823  -2.8715
 8HF  H32  H   HCH3  0   0.239   7.5274   5.6193  -3.6802
 8HF  H33  H   HOH1  0   0.452  -8.0373   4.2433   2.0099

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
 8HF  CAJ  CAI  aromatic  1.362  0.020  1.362
 8HF  CAJ  CAF  aromatic  1.415  0.020  1.415
 8HF  CAA  CAF  aromatic  1.410  0.020  1.410
 8HF  CAA  CAB  aromatic  1.367  0.020  1.367
 8HF  CAI  CAH  aromatic  1.419  0.020  1.419
 8HF  CAF  CAE  aromatic  1.418  0.020  1.418
 8HF  CAB  CAC  aromatic  1.412  0.020  1.412
 8HF  CBE  CAZ  single    1.524  0.020  1.524
 8HF  CAP  CAO  aromatic  1.384  0.020  1.384
 8HF  CAP  CAK  aromatic  1.395  0.020  1.395
 8HF  CAH  CAK  single    1.476  0.020  1.476
 8HF  CAH  NAG  aromatic  1.309  0.020  1.309
 8HF  CAE  NAG  aromatic  1.348  0.020  1.348
 8HF  CAE  CAD  aromatic  1.413  0.020  1.413
 8HF  CAC  CAD  aromatic  1.370  0.020  1.370
 8HF  CAC  CAV  single    1.497  0.020  1.497
 8HF  CAO  CAN  aromatic  1.394  0.020  1.394
 8HF  CAK  CAL  aromatic  1.393  0.020  1.393
 8HF  CAV  OAX  double    1.222  0.020  1.222
 8HF  CAV  NAW  single    1.348  0.020  1.348
 8HF  CBI  CBJ  single    1.523  0.020  1.523
 8HF  CBI  CBH  single    1.514  0.020  1.514
 8HF  CAZ  NBA  single    1.461  0.020  1.461
 8HF  CAZ  CAY  single    1.525  0.020  1.525
 8HF  CAS  CAQ  single    1.532  0.020  1.532
 8HF  OBG  CBD  double    1.216  0.020  1.216
 8HF  CAN  CAQ  single    1.518  0.020  1.518
 8HF  CAN  CAM  aromatic  1.393  0.020  1.393
 8HF  CAL  CAM  aromatic  1.386  0.020  1.386
 8HF  NBA  CBD  single    1.355  0.020  1.355
 8HF  NBA  CBB  single    1.453  0.020  1.453
 8HF  CBD  OBF  single    1.332  0.020  1.332
 8HF  CAY  NAW  single    1.449  0.020  1.449
 8HF  CBB  CBC  single    1.522  0.020  1.522
 8HF  NAW  CBC  single    1.450  0.020  1.450
 8HF  CAQ  OAT  single    1.414  0.020  1.414
 8HF  CAQ  CAR  single    1.531  0.020  1.531
 8HF  CBH  OBF  single    1.430  0.020  1.430
 8HF  CAA  H1   single    0.930  0.020  1.080
 8HF  CAB  H2   single    0.930  0.020  1.080
 8HF  CAD  H3   single    0.930  0.020  1.080
 8HF  CAI  H4   single    0.930  0.020  1.080
 8HF  CAJ  CL1  single    1.723  0.020  1.723
 8HF  CAL  H6   single    0.930  0.020  1.080
 8HF  CAM  H7   single    0.930  0.020  1.080
 8HF  CAO  H8   single    0.930  0.020  1.080
 8HF  CAP  H9   single    0.930  0.020  1.080
 8HF  CAR  H10  single    0.970  0.020  1.090
 8HF  CAR  H11  single    0.970  0.020  1.090
 8HF  CAR  H12  single    0.970  0.020  1.090
 8HF  CAS  H13  single    0.970  0.020  1.090
 8HF  CAS  H14  single    0.970  0.020  1.090
 8HF  CAS  H15  single    0.970  0.020  1.090
 8HF  CAY  H16  single    0.970  0.020  1.090
 8HF  CAY  H17  single    0.970  0.020  1.090
 8HF  CAZ  H18  single    0.970  0.020  1.090
 8HF  CBB  H19  single    0.970  0.020  1.090
 8HF  CBB  H20  single    0.970  0.020  1.090
 8HF  CBC  H21  single    0.970  0.020  1.090
 8HF  CBC  H22  single    0.970  0.020  1.090
 8HF  CBE  H23  single    0.970  0.020  1.090
 8HF  CBE  H24  single    0.970  0.020  1.090
 8HF  CBE  H25  single    0.970  0.020  1.090
 8HF  CBH  H26  single    0.970  0.020  1.090
 8HF  CBH  H27  single    0.970  0.020  1.090
 8HF  CBI  H28  single    0.970  0.020  1.090
 8HF  CBI  H29  single    0.970  0.020  1.090
 8HF  CBJ  H30  single    0.970  0.020  1.090
 8HF  CBJ  H31  single    0.970  0.020  1.090
 8HF  CBJ  H32  single    0.970  0.020  1.090
 8HF  OAT  H33  single    0.850  0.020  0.980

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
 8HF  H1   CAA  CAF  120.02  3.000
 8HF  H1   CAA  CAB  119.57  3.000
 8HF  CAF  CAA  CAB  120.41  3.000
 8HF  H2   CAB  CAC  119.85  3.000
 8HF  H2   CAB  CAA  119.65  3.000
 8HF  CAC  CAB  CAA  120.49  3.000
 8HF  CAV  CAC  CAD  120.81  3.000
 8HF  CAV  CAC  CAB  118.78  3.000
 8HF  CAD  CAC  CAB  120.09  3.000
 8HF  H3   CAD  CAE  117.81  3.000
 8HF  H3   CAD  CAC  121.46  3.000
 8HF  CAE  CAD  CAC  120.71  3.000
 8HF  NAG  CAE  CAF  123.26  3.000
 8HF  NAG  CAE  CAD  117.87  3.000
 8HF  CAF  CAE  CAD  118.87  3.000
 8HF  CAJ  CAF  CAE  115.60  3.000
 8HF  CAE  CAF  CAA  119.39  3.000
 8HF  CAJ  CAF  CAA  125.01  3.000
 8HF  NAG  CAH  CAK  117.47  3.000
 8HF  NAG  CAH  CAI  122.04  3.000
 8HF  CAK  CAH  CAI  120.48  3.000
 8HF  H4   CAI  CAJ  120.30  3.000
 8HF  H4   CAI  CAH  120.80  3.000
 8HF  CAJ  CAI  CAH  118.89  3.000
 8HF  CL1  CAJ  CAI  119.43  3.000
 8HF  CL1  CAJ  CAF  119.85  3.000
 8HF  CAI  CAJ  CAF  120.71  3.000
 8HF  CAP  CAK  CAL  118.01  3.000
 8HF  CAL  CAK  CAH  120.31  3.000
 8HF  CAP  CAK  CAH  121.67  3.000
 8HF  H6   CAL  CAM  119.35  3.000
 8HF  H6   CAL  CAK  119.54  3.000
 8HF  CAM  CAL  CAK  121.11  3.000
 8HF  H7   CAM  CAN  120.54  3.000
 8HF  H7   CAM  CAL  118.53  3.000
 8HF  CAN  CAM  CAL  120.94  3.000
 8HF  CAQ  CAN  CAO  119.79  3.000
 8HF  CAQ  CAN  CAM  122.36  3.000
 8HF  CAO  CAN  CAM  117.84  3.000
 8HF  H8   CAO  CAP  118.38  3.000
 8HF  H8   CAO  CAN  120.27  3.000
 8HF  CAP  CAO  CAN  121.36  3.000
 8HF  H9   CAP  CAO  118.37  3.000
 8HF  H9   CAP  CAK  120.86  3.000
 8HF  CAO  CAP  CAK  120.74  3.000
 8HF  OAT  CAQ  CAS  109.91  3.000
 8HF  OAT  CAQ  CAR  109.77  3.000
 8HF  CAS  CAQ  CAR  110.31  3.000
 8HF  CAR  CAQ  CAN  110.18  3.000
 8HF  OAT  CAQ  CAN  107.15  3.000
 8HF  CAS  CAQ  CAN  109.48  3.000
 8HF  H12  CAR  H11  108.34  3.000
 8HF  H12  CAR  H10  108.09  3.000
 8HF  H11  CAR  H10  107.22  3.000
 8HF  H12  CAR  CAQ  110.97  3.000
 8HF  H11  CAR  CAQ  110.25  3.000
 8HF  H10  CAR  CAQ  111.83  3.000
 8HF  H15  CAS  H14  107.37  3.000
 8HF  H15  CAS  H13  108.01  3.000
 8HF  H14  CAS  H13  108.27  3.000
 8HF  H15  CAS  CAQ  111.74  3.000
 8HF  H14  CAS  CAQ  110.39  3.000
 8HF  H13  CAS  CAQ  110.91  3.000
 8HF  OAX  CAV  NAW  123.53  3.000
 8HF  NAW  CAV  CAC  117.70  3.000
 8HF  OAX  CAV  CAC  118.72  3.000
 8HF  H17  CAY  H16  107.77  3.000
 8HF  H17  CAY  NAW  107.91  3.000
 8HF  H16  CAY  NAW  110.15  3.000
 8HF  H17  CAY  CAZ  109.05  3.000
 8HF  H16  CAY  CAZ  109.92  3.000
 8HF  NAW  CAY  CAZ  111.92  3.000
 8HF  H18  CAZ  NBA  107.81  3.000
 8HF  H18  CAZ  CBE  108.62  3.000
 8HF  NBA  CAZ  CBE  111.88  3.000
 8HF  H18  CAZ  CAY  106.33  3.000
 8HF  NBA  CAZ  CAY  108.94  3.000
 8HF  CBE  CAZ  CAY  112.99  3.000
 8HF  H20  CBB  H19  107.33  3.000
 8HF  H20  CBB  NBA  110.32  3.000
 8HF  H19  CBB  NBA  110.73  3.000
 8HF  H20  CBB  CBC  108.29  3.000
 8HF  H19  CBB  CBC  109.09  3.000
 8HF  NBA  CBB  CBC  110.98  3.000
 8HF  H22  CBC  H21  107.62  3.000
 8HF  H22  CBC  NAW  111.24  3.000
 8HF  H21  CBC  NAW  109.10  3.000
 8HF  H22  CBC  CBB  108.54  3.000
 8HF  H21  CBC  CBB  109.90  3.000
 8HF  NAW  CBC  CBB  110.39  3.000
 8HF  OBG  CBD  OBF  123.28  3.000
 8HF  OBF  CBD  NBA  112.45  3.000
 8HF  OBG  CBD  NBA  124.27  3.000
 8HF  H25  CBE  H24  107.60  3.000
 8HF  H25  CBE  H23  107.97  3.000
 8HF  H24  CBE  H23  107.73  3.000
 8HF  H25  CBE  CAZ  112.59  3.000
 8HF  H24  CBE  CAZ  110.30  3.000
 8HF  H23  CBE  CAZ  110.49  3.000
 8HF  H27  CBH  H26  107.90  3.000
 8HF  H27  CBH  OBF  109.92  3.000
 8HF  H26  CBH  OBF  110.21  3.000
 8HF  H27  CBH  CBI  110.54  3.000
 8HF  H26  CBH  CBI  110.32  3.000
 8HF  OBF  CBH  CBI  107.96  3.000
 8HF  H29  CBI  H28  107.01  3.000
 8HF  H29  CBI  CBJ  109.81  3.000
 8HF  H28  CBI  CBJ  109.81  3.000
 8HF  H29  CBI  CBH  109.78  3.000
 8HF  H28  CBI  CBH  109.54  3.000
 8HF  CBJ  CBI  CBH  110.81  3.000
 8HF  H32  CBJ  H31  107.61  3.000
 8HF  H32  CBJ  H30  107.62  3.000
 8HF  H31  CBJ  H30  107.66  3.000
 8HF  H32  CBJ  CBI  110.91  3.000
 8HF  H31  CBJ  CBI  111.37  3.000
 8HF  H30  CBJ  CBI  111.49  3.000
 8HF  CAH  NAG  CAE  119.47  3.000
 8HF  CBC  NAW  CAY  111.99  3.000
 8HF  CBC  NAW  CAV  125.72  3.000
 8HF  CAY  NAW  CAV  121.06  3.000
 8HF  CBD  NBA  CBB  123.53  3.000
 8HF  CBB  NBA  CAZ  116.08  3.000
 8HF  CBD  NBA  CAZ  118.55  3.000
 8HF  H33  OAT  CAQ  108.05  3.000
 8HF  CBH  OBF  CBD  117.69  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
 8HF  CONST_01  CAI  CAJ  CAF  CAA   180.00   0.0  0
 8HF  CONST_02  NAG  CAE  CAF  CAA   180.00   0.0  0
 8HF  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 8HF  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 8HF  CONST_05  CAJ  CAF  CAA  CAB   180.00   0.0  0
 8HF  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 8HF  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 8HF  CONST_08  CAF  CAA  CAB  CAC     0.00   0.0  0
 8HF  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 8HF  CONST_10  NAG  CAE  CAD  CAC   180.00   0.0  0
 8HF  CONST_11  CAJ  CAF  CAE  CAD   180.00   0.0  0
 8HF  CONST_12  CAH  NAG  CAE  CAD   180.00   0.0  0
 8HF  CONST_13  CAI  CAJ  CAF  CAE     0.00   0.0  0
 8HF  CONST_14  CAI  CAH  NAG  CAE     0.00   0.0  0
 8HF  CONST_15  CAK  CAH  NAG  CAE   180.00   0.0  0
 8HF  CONST_16  CAH  CAI  CAJ  CAF     0.00   0.0  0
 8HF  CONST_17  CAH  NAG  CAE  CAF     0.00   0.0  0
 8HF  CONST_18  CAO  CAP  CAK  CAH   180.00   0.0  0
 8HF  CONST_19  CAM  CAL  CAK  CAH   180.00   0.0  0
 8HF  CONST_22  CAK  CAH  CAI  CAJ   180.00   0.0  0
 8HF  CONST_23  NAG  CAH  CAI  CAJ     0.00   0.0  0
 8HF  CONST_24  NAG  CAE  CAF  CAJ     0.00   0.0  0
 8HF  CONST_25  CAN  CAO  CAP  CAK     0.00   0.0  0
 8HF  CONST_26  CAN  CAM  CAL  CAK     0.00   0.0  0
 8HF  CONST_27  CAO  CAP  CAK  CAL     0.00   0.0  0
 8HF  CONST_29  CAO  CAN  CAM  CAL     0.00   0.0  0
 8HF  CONST_30  CAP  CAO  CAN  CAM     0.00   0.0  0
 8HF  CONST_31  CAP  CAK  CAL  CAM     0.00   0.0  0
 8HF  CONST_33  CL1  CAJ  CAF  CAA     0.00   0.0  0
 8HF  CONST_34  CAV  CAC  CAB  CAA   180.00   0.0  0
 8HF  CONST_35  CL1  CAJ  CAF  CAE   180.00   0.0  0
 8HF  CONST_36  CAV  CAC  CAD  CAE   180.00   0.0  0
 8HF  CONST_37  CL1  CAJ  CAI  CAH   180.00   0.0  0
 8HF  CONST_38  CAQ  CAN  CAM  CAL   180.00   0.0  0
 8HF  CONST_39  CAQ  CAN  CAO  CAP   180.00   0.0  0
 8HF  CONST_40  CAY  NAW  CAV  CAC   180.00   0.0  0
 8HF  CONST_42  H3   CAD  CAC  CAB   180.00   0.0  0
 8HF  CONST_43  H1   CAA  CAB  CAC   180.00   0.0  0
 8HF  CONST_44  H2   CAB  CAC  CAD   180.00   0.0  0
 8HF  CONST_45  H4   CAI  CAJ  CAF   180.00   0.0  0
 8HF  CONST_46  H9   CAP  CAK  CAH     0.00   0.0  0
 8HF  CONST_47  H6   CAL  CAK  CAH     0.00   0.0  0
 8HF  CONST_48  H8   CAO  CAP  CAK   180.00   0.0  0
 8HF  CONST_49  H7   CAM  CAL  CAK   180.00   0.0  0
 8HF  CONST_50  OAX  CAV  NAW  CAY     0.00   0.0  0
 8HF  Var_01    CBB  CBC  NAW  CAY    57.38  30.0  1
 8HF  Var_02    CBC  CBB  NBA  CAZ    51.43  30.0  1
 8HF  Var_03    CBC  NAW  CAY  CAZ   -58.61  30.0  1
 8HF  Var_04    NBA  CBB  CBC  NAW   -52.44  30.0  1
 8HF  Var_05    NAW  CAV  CAC  CAB   128.51  30.0  2
 8HF  Var_06    CAS  CAQ  CAN  CAM  -115.05  30.0  2
 8HF  Var_07    OBG  CBD  NBA  CAZ    -9.30  30.0  2
 8HF  Var_08    NBA  CBD  OBF  CBH   178.15  30.0  1
 8HF  Var_09    H13  CAS  CAQ  CAN    60.73  30.0  3
 8HF  Var_10    H10  CAR  CAQ  CAN    61.86  30.0  3
 8HF  Var_11    CBI  CBH  OBF  CBD   175.44  30.0  1
 8HF  Var_12    OBF  CBH  CBI  CBJ   179.65  30.0  3
 8HF  Var_13    H30  CBJ  CBI  CBH   -61.14  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
 8HF  chir_01  CAZ  CBE  NBA  CAY  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
 8HF  plan-1  CAH  0.020
 8HF  plan-1  CAK  0.020
 8HF  plan-1  CAL  0.020
 8HF  plan-1  CAM  0.020
 8HF  plan-1  CAN  0.020
 8HF  plan-1  CAO  0.020
 8HF  plan-1  CAP  0.020
 8HF  plan-1  CAQ  0.020
 8HF  plan-1  H6   0.020
 8HF  plan-1  H7   0.020
 8HF  plan-1  H8   0.020
 8HF  plan-1  H9   0.020
 8HF  plan-2  CAA  0.020
 8HF  plan-2  CAB  0.020
 8HF  plan-2  CAC  0.020
 8HF  plan-2  CAD  0.020
 8HF  plan-2  CAE  0.020
 8HF  plan-2  CAF  0.020
 8HF  plan-2  CAH  0.020
 8HF  plan-2  CAI  0.020
 8HF  plan-2  CAJ  0.020
 8HF  plan-2  CAK  0.020
 8HF  plan-2  CAV  0.020
 8HF  plan-2  NAG  0.020
 8HF  plan-2  H1   0.020
 8HF  plan-2  H2   0.020
 8HF  plan-2  H3   0.020
 8HF  plan-2  H4   0.020
 8HF  plan-2  CL1  0.020
 8HF  plan-3  CAC  0.020
 8HF  plan-3  CAV  0.020
 8HF  plan-3  CAY  0.020
 8HF  plan-3  CBC  0.020
 8HF  plan-3  NAW  0.020
 8HF  plan-3  OAX  0.020
 8HF  plan-4  CBD  0.020
 8HF  plan-4  NBA  0.020
 8HF  plan-4  OBF  0.020
 8HF  plan-4  OBG  0.020

