# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:33:37 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
#
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
 B36  B36  6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline  ligand  62  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B36
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
 B36  CBE   C  CR66  0   0.133  -3.8668   1.1022   0.2586
 B36  CAK   C  CR16  0  -0.320  -2.9545   2.1545   0.5677
 B36  CAE   C  CR16  0  -0.252  -3.2506   3.4480   0.2659
 B36  CAC   C  CR16  0  -0.260  -4.4798   3.7833  -0.3614
 B36  CAI   C  CR16  0  -0.306  -5.3777   2.8098  -0.6697
 B36  CBB   C  CR66  0   0.117  -5.1040   1.4430  -0.3752
 B36  CAP   C  CR16  0  -0.428  -6.0122   0.4380  -0.6908
 B36  CBC   C  CR66  0   0.115  -5.7420  -0.8971  -0.4094
 B36  CAJ   C  CR16  0  -0.306  -6.6706  -1.9265  -0.7383
 B36  CAD   C  CR16  0  -0.261  -6.3913  -3.2295  -0.4680
 B36  CAF   C  CR16  0  -0.250  -5.1612  -3.5817   0.1486
 B36  CAL   C  CR16  0  -0.323  -4.2498  -2.6276   0.4811
 B36  CBF   C  CR66  0   0.131  -4.5050  -1.2487   0.2193
 B36  CAZ   C  CR6   0  -0.142  -3.5894  -0.2403   0.5359
 B36  CAW   C  C     0   0.438  -2.3321  -0.5884   1.2824
 B36  OAB   O  O     0  -0.480  -2.3480  -0.5842   2.5072
 B36  NBH   N  NT    0  -0.423  -1.2505  -0.8942   0.5488
 B36  CAT   C  CH2   0  -0.315  -1.1873  -0.8274  -0.9018
 B36  CAR   C  CH2   0  -0.418  -0.1954   0.2388  -1.3466
 B36  CAS   C  CH2   0  -0.314   0.0321  -1.1694   1.1758
 B36  CAQ   C  CH2   0  -0.424   1.0555  -0.1089   0.7911
 B36  CBG   C  CH1   0  -0.239   1.1836   0.0262  -0.7249
 B36  CAU   C  CH2   0  -0.505   2.1353   1.1554  -1.1387
 B36  CAY   C  CR6   0   0.141   3.5395   0.9655  -0.6399
 B36  CAO   C  CR16  0  -0.391   4.4335   0.1759  -1.3205
 B36  CBA   C  CR66  0   0.101   5.7412  -0.0345  -0.8364
 B36  CAM   C  CR16  0  -0.184   6.6936  -0.8371  -1.5059
 B36  CAG   C  CR16  0  -0.329   7.9354  -0.9901  -0.9669
 B36  CAX   C  CR6   0   0.219   8.2534  -0.3400   0.2553
 B36  CAA   C  CH3   0  -0.732   9.6232  -0.5012   0.8390
 B36  NAV   N  N     0  -0.458   7.3916   0.4095   0.8924
 B36  CBD   C  CR66  0   0.183   6.1493   0.5746   0.3734
 B36  CAN   C  CR16  0  -0.290   5.2236   1.3876   1.0621
 B36  CAH   C  CR16  0  -0.304   3.9620   1.5748   0.5650
 B36  HAK   H  HCR6  0   0.253  -2.0142   1.9263   1.0540
 B36  HAE   H  HCR6  0   0.264  -2.5455   4.2324   0.5074
 B36  HAC   H  HCR6  0   0.263  -4.6976   4.8182  -0.5891
 B36  HAI   H  HCR6  0   0.259  -6.3176   3.0596  -1.1461
 B36  HAP   H  HCR6  0   0.258  -6.9492   0.7020  -1.1684
 B36  HAJ   H  HCR6  0   0.259  -7.6045  -1.6481  -1.2114
 B36  HAD   H  HCR6  0   0.262  -7.1015  -4.0052  -0.7223
 B36  HAF   H  HCR6  0   0.264  -4.9488  -4.6225   0.3542
 B36  HAL   H  HCR6  0   0.257  -3.3203  -2.9264   0.9485
 B36  HAT   H  HCH2  0   0.249  -0.8787  -1.8072  -1.2802
 B36  HATA  H  HCH2  0   0.275  -2.1740  -0.6243  -1.3108
 B36  HAR   H  HCH2  0   0.246  -0.1252   0.2237  -2.4368
 B36  HARA  H  HCH2  0   0.223  -0.5802   1.2253  -1.0648
 B36  HAS   H  HCH2  0   0.267  -0.0954  -1.2142   2.2538
 B36  HASA  H  HCH2  0   0.245   0.3731  -2.1559   0.8449
 B36  HAQ   H  HCH2  0   0.224   0.7637   0.8536   1.2267
 B36  HAQA  H  HCH2  0   0.247   2.0155  -0.3780   1.2375
 B36  HBG   H  HCH1  0   0.230   1.5895  -0.9172  -1.1149
 B36  HAU   H  HCH2  0   0.249   2.1386   1.2199  -2.2301
 B36  HAUA  H  HCH2  0   0.241   1.7386   2.1075  -0.7727
 B36  HAO   H  HCR6  0   0.250   4.1416  -0.2975  -2.2520
 B36  HAM   H  HCR6  0   0.267   6.4276  -1.3222  -2.4374
 B36  HAG   H  HCR6  0   0.264   8.6815  -1.6020  -1.4566
 B36  HAA   H  HCH3  0   0.254  10.3655   0.0157   0.2271
 B36  HAAA  H  HCH3  0   0.249   9.6682  -0.0914   1.8457
 B36  HAAB  H  HCH3  0   0.249   9.9150  -1.5515   0.8744
 B36  HAN   H  HCR6  0   0.255   5.5328   1.8602   1.9858
 B36  HAH   H  HCR6  0   0.254   3.2658   2.2064   1.1041

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
 B36  CBB  CBE   aromatic  1.431  0.020  1.431
 B36  CAK  CBE   aromatic  1.427  0.020  1.427
 B36  CBE  CAZ   aromatic  1.399  0.020  1.399
 B36  CAE  CAK   aromatic  1.361  0.020  1.361
 B36  CAK  HAK   single    0.930  0.020  1.080
 B36  CAC  CAE   aromatic  1.420  0.020  1.420
 B36  CAE  HAE   single    0.930  0.020  1.080
 B36  CAC  CAI   aromatic  1.360  0.020  1.360
 B36  CAC  HAC   single    0.930  0.020  1.080
 B36  CAI  CBB   aromatic  1.425  0.020  1.425
 B36  CAI  HAI   single    0.930  0.020  1.080
 B36  CBB  CAP   aromatic  1.391  0.020  1.391
 B36  CAP  CBC   aromatic  1.391  0.020  1.391
 B36  CAP  HAP   single    0.930  0.020  1.080
 B36  CBC  CAJ   aromatic  1.425  0.020  1.425
 B36  CBC  CBF   aromatic  1.431  0.020  1.431
 B36  CAJ  CAD   aromatic  1.360  0.020  1.360
 B36  CAJ  HAJ   single    0.930  0.020  1.080
 B36  CAD  CAF   aromatic  1.420  0.020  1.420
 B36  CAD  HAD   single    0.930  0.020  1.080
 B36  CAL  CAF   aromatic  1.361  0.020  1.361
 B36  CAF  HAF   single    0.930  0.020  1.080
 B36  CBF  CAL   aromatic  1.427  0.020  1.427
 B36  CAL  HAL   single    0.930  0.020  1.080
 B36  CAZ  CBF   aromatic  1.398  0.020  1.398
 B36  CAZ  CAW   single    1.503  0.020  1.503
 B36  OAB  CAW   double    1.225  0.020  1.225
 B36  CAW  NBH   single    1.342  0.020  1.342
 B36  NBH  CAS   single    1.454  0.020  1.454
 B36  NBH  CAT   single    1.453  0.020  1.453
 B36  CAT  CAR   single    1.523  0.020  1.523
 B36  CAT  HAT   single    0.970  0.020  1.090
 B36  CAT  HATA  single    0.970  0.020  1.090
 B36  CAR  CBG   single    1.528  0.020  1.528
 B36  CAR  HAR   single    0.970  0.020  1.090
 B36  CAR  HARA  single    0.970  0.020  1.090
 B36  CAS  CAQ   single    1.523  0.020  1.523
 B36  CAS  HAS   single    0.970  0.020  1.090
 B36  CAS  HASA  single    0.970  0.020  1.090
 B36  CAQ  CBG   single    1.527  0.020  1.527
 B36  CAQ  HAQ   single    0.970  0.020  1.090
 B36  CAQ  HAQA  single    0.970  0.020  1.090
 B36  CBG  CAU   single    1.534  0.020  1.534
 B36  CBG  HBG   single    0.970  0.020  1.090
 B36  CAU  CAY   single    1.502  0.020  1.502
 B36  CAU  HAU   single    0.970  0.020  1.090
 B36  CAU  HAUA  single    0.970  0.020  1.090
 B36  CAY  CAO   aromatic  1.373  0.020  1.373
 B36  CAY  CAH   aromatic  1.415  0.020  1.415
 B36  CAO  CBA   aromatic  1.410  0.020  1.410
 B36  CAO  HAO   single    0.930  0.020  1.080
 B36  CBA  CAM   aromatic  1.414  0.020  1.414
 B36  CBA  CBD   aromatic  1.415  0.020  1.415
 B36  CAM  CAG   aromatic  1.362  0.020  1.362
 B36  CAM  HAM   single    0.930  0.020  1.080
 B36  CAG  CAX   aromatic  1.420  0.020  1.420
 B36  CAG  HAG   single    0.930  0.020  1.080
 B36  NAV  CAX   aromatic  1.308  0.020  1.308
 B36  CAX  CAA   single    1.498  0.020  1.498
 B36  CAA  HAA   single    0.970  0.020  1.090
 B36  CAA  HAAA  single    0.970  0.020  1.090
 B36  CAA  HAAB  single    0.970  0.020  1.090
 B36  CBD  NAV   aromatic  1.356  0.020  1.356
 B36  CAN  CBD   aromatic  1.411  0.020  1.411
 B36  CAH  CAN   aromatic  1.369  0.020  1.369
 B36  CAN  HAN   single    0.930  0.020  1.080
 B36  CAH  HAH   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
 B36  CAZ   CBE  CBB   119.19  3.000
 B36  CAZ   CBE  CAK   122.56  3.000
 B36  CBB   CBE  CAK   118.24  3.000
 B36  HAK   CAK  CAE   119.26  3.000
 B36  HAK   CAK  CBE   119.81  3.000
 B36  CAE   CAK  CBE   120.92  3.000
 B36  HAE   CAE  CAC   119.43  3.000
 B36  HAE   CAE  CAK   119.86  3.000
 B36  CAC   CAE  CAK   120.71  3.000
 B36  HAC   CAC  CAI   120.28  3.000
 B36  HAC   CAC  CAE   119.54  3.000
 B36  CAI   CAC  CAE   120.18  3.000
 B36  HAI   CAI  CBB   118.61  3.000
 B36  HAI   CAI  CAC   120.51  3.000
 B36  CBB   CAI  CAC   120.87  3.000
 B36  CAP   CBB  CAI   121.39  3.000
 B36  CAP   CBB  CBE   119.53  3.000
 B36  CAI   CBB  CBE   119.08  3.000
 B36  HAP   CAP  CBC   119.39  3.000
 B36  HAP   CAP  CBB   119.23  3.000
 B36  CBC   CAP  CBB   121.38  3.000
 B36  CBF   CBC  CAJ   119.15  3.000
 B36  CBF   CBC  CAP   119.51  3.000
 B36  CAJ   CBC  CAP   121.34  3.000
 B36  HAJ   CAJ  CAD   120.67  3.000
 B36  HAJ   CAJ  CBC   118.49  3.000
 B36  CAD   CAJ  CBC   120.84  3.000
 B36  HAD   CAD  CAF   119.52  3.000
 B36  HAD   CAD  CAJ   120.36  3.000
 B36  CAF   CAD  CAJ   120.12  3.000
 B36  HAF   CAF  CAL   119.77  3.000
 B36  HAF   CAF  CAD   119.41  3.000
 B36  CAL   CAF  CAD   120.82  3.000
 B36  HAL   CAL  CBF   119.98  3.000
 B36  HAL   CAL  CAF   119.15  3.000
 B36  CBF   CAL  CAF   120.87  3.000
 B36  CAZ   CBF  CAL   122.57  3.000
 B36  CAZ   CBF  CBC   119.21  3.000
 B36  CAL   CBF  CBC   118.21  3.000
 B36  CAW   CAZ  CBF   119.54  3.000
 B36  CAW   CAZ  CBE   119.12  3.000
 B36  CBF   CAZ  CBE   121.16  3.000
 B36  NBH   CAW  OAB   123.90  3.000
 B36  NBH   CAW  CAZ   117.09  3.000
 B36  OAB   CAW  CAZ   119.01  3.000
 B36  CAS   NBH  CAT   113.63  3.000
 B36  CAT   NBH  CAW   124.75  3.000
 B36  CAS   NBH  CAW   121.21  3.000
 B36  HATA  CAT  HAT   107.04  3.000
 B36  HATA  CAT  CAR   110.52  3.000
 B36  HAT   CAT  CAR   110.00  3.000
 B36  HATA  CAT  NBH   110.15  3.000
 B36  HAT   CAT  NBH   108.43  3.000
 B36  CAR   CAT  NBH   110.61  3.000
 B36  HARA  CAR  HAR   106.96  3.000
 B36  HARA  CAR  CBG   109.74  3.000
 B36  HAR   CAR  CBG   110.26  3.000
 B36  HARA  CAR  CAT   109.06  3.000
 B36  HAR   CAR  CAT   108.88  3.000
 B36  CBG   CAR  CAT   111.82  3.000
 B36  HASA  CAS  HAS   107.41  3.000
 B36  HASA  CAS  CAQ   109.98  3.000
 B36  HAS   CAS  CAQ   110.99  3.000
 B36  HASA  CAS  NBH   108.35  3.000
 B36  HAS   CAS  NBH   109.40  3.000
 B36  CAQ   CAS  NBH   110.61  3.000
 B36  HAQA  CAQ  HAQ   106.73  3.000
 B36  HAQA  CAQ  CBG   110.71  3.000
 B36  HAQ   CAQ  CBG   109.82  3.000
 B36  HAQA  CAQ  CAS   108.41  3.000
 B36  HAQ   CAQ  CAS   109.40  3.000
 B36  CBG   CAQ  CAS   111.63  3.000
 B36  HBG   CBG  CAU   107.89  3.000
 B36  HBG   CBG  CAQ   107.90  3.000
 B36  CAU   CBG  CAQ   112.64  3.000
 B36  HBG   CBG  CAR   107.98  3.000
 B36  CAU   CBG  CAR   110.36  3.000
 B36  CAQ   CBG  CAR   109.91  3.000
 B36  HAUA  CAU  HAU   106.47  3.000
 B36  HAUA  CAU  CAY   109.74  3.000
 B36  HAU   CAU  CAY   109.64  3.000
 B36  HAUA  CAU  CBG   108.99  3.000
 B36  HAU   CAU  CBG   108.34  3.000
 B36  CAY   CAU  CBG   113.42  3.000
 B36  CAH   CAY  CAO   118.38  3.000
 B36  CAH   CAY  CAU   120.49  3.000
 B36  CAO   CAY  CAU   121.11  3.000
 B36  HAO   CAO  CBA   118.63  3.000
 B36  HAO   CAO  CAY   120.09  3.000
 B36  CBA   CAO  CAY   121.29  3.000
 B36  CBD   CBA  CAM   117.06  3.000
 B36  CBD   CBA  CAO   119.79  3.000
 B36  CAM   CBA  CAO   123.14  3.000
 B36  HAM   CAM  CAG   120.91  3.000
 B36  HAM   CAM  CBA   119.72  3.000
 B36  CAG   CAM  CBA   119.36  3.000
 B36  HAG   CAG  CAX   119.59  3.000
 B36  HAG   CAG  CAM   120.86  3.000
 B36  CAX   CAG  CAM   119.54  3.000
 B36  NAV   CAX  CAA   118.33  3.000
 B36  CAA   CAX  CAG   119.40  3.000
 B36  NAV   CAX  CAG   122.27  3.000
 B36  HAAB  CAA  HAAA  108.76  3.000
 B36  HAAB  CAA  HAA   106.99  3.000
 B36  HAAA  CAA  HAA   108.19  3.000
 B36  HAAB  CAA  CAX   111.16  3.000
 B36  HAAA  CAA  CAX   110.97  3.000
 B36  HAA   CAA  CAX   110.63  3.000
 B36  CBD   NAV  CAX   119.13  3.000
 B36  CAN   CBD  NAV   118.95  3.000
 B36  CAN   CBD  CBA   118.43  3.000
 B36  NAV   CBD  CBA   122.62  3.000
 B36  HAN   CAN  CAH   120.88  3.000
 B36  HAN   CAN  CBD   118.71  3.000
 B36  CAH   CAN  CBD   120.40  3.000
 B36  HAH   CAH  CAN   119.42  3.000
 B36  HAH   CAH  CAY   118.88  3.000
 B36  CAN   CAH  CAY   121.70  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
 B36  CONST_01  CAC  CAI  CBB  CBE    0.00   0.0  0
 B36  CONST_02  CBC  CAP  CBB  CBE    0.00   0.0  0
 B36  CONST_03  CAC  CAE  CAK  CBE    0.00   0.0  0
 B36  CONST_04  CBC  CBF  CAZ  CBE    0.00   0.0  0
 B36  CONST_05  CAL  CBF  CAZ  CBE  180.00   0.0  0
 B36  CONST_06  CAI  CBB  CBE  CAK    0.00   0.0  0
 B36  CONST_07  CAP  CBB  CBE  CAK  180.00   0.0  0
 B36  CONST_08  CBF  CAZ  CBE  CAK  180.00   0.0  0
 B36  CONST_09  CAI  CAC  CAE  CAK    0.00   0.0  0
 B36  CONST_10  CBB  CBE  CAK  CAE    0.00   0.0  0
 B36  CONST_11  CAZ  CBE  CAK  CAE  180.00   0.0  0
 B36  CONST_12  CBB  CAI  CAC  CAE    0.00   0.0  0
 B36  CONST_13  CAP  CBB  CAI  CAC  180.00   0.0  0
 B36  CONST_14  CAZ  CBE  CBB  CAI  180.00   0.0  0
 B36  CONST_15  CBC  CAP  CBB  CAI  180.00   0.0  0
 B36  CONST_16  CBF  CAZ  CBE  CBB    0.00   0.0  0
 B36  CONST_17  CAJ  CBC  CAP  CBB  180.00   0.0  0
 B36  CONST_18  CBF  CBC  CAP  CBB    0.00   0.0  0
 B36  CONST_19  CAZ  CBE  CBB  CAP    0.00   0.0  0
 B36  CONST_20  CAD  CAJ  CBC  CAP  180.00   0.0  0
 B36  CONST_21  CAL  CBF  CBC  CAP  180.00   0.0  0
 B36  CONST_22  CAZ  CBF  CBC  CAP    0.00   0.0  0
 B36  CONST_23  CAF  CAD  CAJ  CBC    0.00   0.0  0
 B36  CONST_24  CAF  CAL  CBF  CBC    0.00   0.0  0
 B36  CONST_25  CAL  CBF  CBC  CAJ    0.00   0.0  0
 B36  CONST_26  CAZ  CBF  CBC  CAJ  180.00   0.0  0
 B36  CONST_27  CAL  CAF  CAD  CAJ    0.00   0.0  0
 B36  CONST_28  CBF  CBC  CAJ  CAD    0.00   0.0  0
 B36  CONST_29  CBF  CAL  CAF  CAD    0.00   0.0  0
 B36  CONST_30  CAZ  CBF  CAL  CAF  180.00   0.0  0
 B36  CONST_31  CAM  CBA  CAO  CAY  180.00   0.0  0
 B36  CONST_32  CBD  CBA  CAO  CAY    0.00   0.0  0
 B36  CONST_33  CBD  CAN  CAH  CAY    0.00   0.0  0
 B36  CONST_34  CAN  CAH  CAY  CAO    0.00   0.0  0
 B36  CONST_35  CAG  CAM  CBA  CAO  180.00   0.0  0
 B36  CONST_36  NAV  CBD  CBA  CAO  180.00   0.0  0
 B36  CONST_37  CAN  CBD  CBA  CAO    0.00   0.0  0
 B36  CONST_38  CAH  CAY  CAO  CBA    0.00   0.0  0
 B36  CONST_39  CAX  CAG  CAM  CBA    0.00   0.0  0
 B36  CONST_40  CAX  NAV  CBD  CBA    0.00   0.0  0
 B36  CONST_41  CAH  CAN  CBD  CBA    0.00   0.0  0
 B36  CONST_42  NAV  CBD  CBA  CAM    0.00   0.0  0
 B36  CONST_43  CAN  CBD  CBA  CAM  180.00   0.0  0
 B36  CONST_44  NAV  CAX  CAG  CAM    0.00   0.0  0
 B36  CONST_45  CBD  CBA  CAM  CAG    0.00   0.0  0
 B36  CONST_46  CBD  NAV  CAX  CAG    0.00   0.0  0
 B36  CONST_47  CAN  CBD  NAV  CAX  180.00   0.0  0
 B36  CONST_48  CAH  CAN  CBD  NAV  180.00   0.0  0
 B36  CONST_49  CAW  CAZ  CBE  CAK    0.00   0.0  0
 B36  CONST_50  CAW  CAZ  CBE  CBB  180.00   0.0  0
 B36  CONST_51  CAW  CAZ  CBF  CBC  180.00   0.0  0
 B36  CONST_52  CAW  CAZ  CBF  CAL    0.00   0.0  0
 B36  CONST_53  CBA  CAO  CAY  CAU  180.00   0.0  0
 B36  CONST_54  CAN  CAH  CAY  CAU  180.00   0.0  0
 B36  CONST_55  CAA  CAX  CAG  CAM  180.00   0.0  0
 B36  CONST_56  CBD  NAV  CAX  CAA  180.00   0.0  0
 B36  CONST_57  CAS  NBH  CAW  CAZ  180.00   0.0  0
 B36  CONST_58  CAT  NBH  CAW  CAZ    0.00   0.0  0
 B36  CONST_59  HAI  CAI  CBB  CBE  180.00   0.0  0
 B36  CONST_60  HAP  CAP  CBB  CBE  180.00   0.0  0
 B36  CONST_61  HAE  CAE  CAK  CBE  180.00   0.0  0
 B36  CONST_62  HAC  CAC  CAE  CAK  180.00   0.0  0
 B36  CONST_63  HAK  CAK  CAE  CAC  180.00   0.0  0
 B36  CONST_64  HAJ  CAJ  CBC  CAP    0.00   0.0  0
 B36  CONST_65  HAD  CAD  CAJ  CBC  180.00   0.0  0
 B36  CONST_66  HAL  CAL  CBF  CBC  180.00   0.0  0
 B36  CONST_67  HAF  CAF  CAD  CAJ  180.00   0.0  0
 B36  CONST_68  HAN  CAN  CAH  CAY  180.00   0.0  0
 B36  CONST_69  HAH  CAH  CAY  CAO  180.00   0.0  0
 B36  CONST_70  HAM  CAM  CBA  CAO    0.00   0.0  0
 B36  CONST_71  HAG  CAG  CAM  CBA  180.00   0.0  0
 B36  CONST_72  HAO  CAO  CBA  CAM    0.00   0.0  0
 B36  CONST_73  CAS  NBH  CAW  OAB    0.00   0.0  0
 B36  CONST_74  CAT  NBH  CAW  OAB  180.00   0.0  0
 B36  Var_01    CBG  CAQ  CAS  NBH  -54.88  30.0  1
 B36  Var_02    CBG  CAR  CAT  NBH   54.53  30.0  1
 B36  Var_03    CAQ  CAS  NBH  CAT   58.01  30.0  1
 B36  Var_04    CAS  NBH  CAT  CAR  -57.78  30.0  1
 B36  Var_05    NBH  CAW  CAZ  CBE  -93.57  30.0  2
 B36  Var_06    CAO  CAY  CAU  CBG   83.35  30.0  2
 B36  Var_07    HAA  CAA  CAX  CAG   69.45  30.0  2

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
 B36  chir_01  CBG  CAR  CAQ  CAU  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
 B36  plan-1  CAU  0.020
 B36  plan-1  CAY  0.020
 B36  plan-1  CAO  0.020
 B36  plan-1  CBA  0.020
 B36  plan-1  CAM  0.020
 B36  plan-1  CAG  0.020
 B36  plan-1  CAX  0.020
 B36  plan-1  CAA  0.020
 B36  plan-1  NAV  0.020
 B36  plan-1  CBD  0.020
 B36  plan-1  CAN  0.020
 B36  plan-1  CAH  0.020
 B36  plan-1  HAO  0.020
 B36  plan-1  HAM  0.020
 B36  plan-1  HAG  0.020
 B36  plan-1  HAN  0.020
 B36  plan-1  HAH  0.020
 B36  plan-2  CBE  0.020
 B36  plan-2  CAK  0.020
 B36  plan-2  CAE  0.020
 B36  plan-2  CAC  0.020
 B36  plan-2  CAI  0.020
 B36  plan-2  CBB  0.020
 B36  plan-2  CAP  0.020
 B36  plan-2  CBC  0.020
 B36  plan-2  CAJ  0.020
 B36  plan-2  CAD  0.020
 B36  plan-2  CAF  0.020
 B36  plan-2  CAL  0.020
 B36  plan-2  CBF  0.020
 B36  plan-2  CAZ  0.020
 B36  plan-2  CAW  0.020
 B36  plan-2  HAK  0.020
 B36  plan-2  HAE  0.020
 B36  plan-2  HAC  0.020
 B36  plan-2  HAI  0.020
 B36  plan-2  HAP  0.020
 B36  plan-2  HAJ  0.020
 B36  plan-2  HAD  0.020
 B36  plan-2  HAF  0.020
 B36  plan-2  HAL  0.020
 B36  plan-3  CAZ  0.020
 B36  plan-3  CAW  0.020
 B36  plan-3  OAB  0.020
 B36  plan-3  NBH  0.020
 B36  plan-3  CAT  0.020
 B36  plan-3  CAS  0.020

