# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:56:19 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
#
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
 B50  B50  4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide  ligand  74  37  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B50
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
 B50  CAA   C   CH3   0  -0.516   8.3918  -5.0306   0.6036
 B50  OAB   O   O     0  -0.491   1.2362   2.8628  -0.7585
 B50  OAC   O   OH1   0  -0.670  -1.0419   8.1723  -1.9489
 B50  OAD   O   OH1   0  -0.664  -1.8086   6.8062   0.4223
 B50  CAF   C   CR16  0  -0.266   0.5533  -3.4737  -0.7127
 B50  CAG   C   CR16  0  -0.237   0.6194  -2.4540  -1.6538
 B50  CAH   C   CR16  0  -0.237  -0.0870  -3.2488   0.4987
 B50  CAI   C   CR16  0  -0.288   0.0510  -1.2181  -1.3833
 B50  CAJ   C   CR16  0  -0.283  -0.6530  -2.0110   0.7694
 B50  CAK   C   CR16  0  -0.195  -5.7085  -1.0881   1.6241
 B50  CAL   C   CR16  0  -0.195  -4.8334  -2.3164  -0.2564
 B50  CAM   C   CR16  0  -0.335  -4.6350  -0.2152   1.5400
 B50  CAN   C   CR16  0  -0.322  -3.7721  -1.4294  -0.3335
 B50  CAO   C   CR15  0  -0.074  -2.6426   1.9478   0.6758
 B50  CAP   C   CH2   0  -0.153  -1.4840   6.8369  -1.9892
 B50  CAQ   C   CH2   0  -0.494   3.7628  -0.4321   0.1622
 B50  CAR   C   CH2   0  -0.242   3.1680   0.9558  -0.0213
 B50  CAT   C   CH2   0  -0.254   5.2310  -0.4549  -0.2383
 B50  CAU   C   CH2   0  -0.282   7.5835  -3.3025  -0.8434
 B50  CAV   C   CH2   0  -0.280   6.6259  -3.5745   1.3138
 B50  CAW   C   CH2   0  -0.287   7.0469  -1.8852  -0.9006
 B50  CAX   C   CH2   0  -0.293   6.0827  -2.1593   1.2475
 B50  CAY   C   CH2   0  -0.293  -1.2207   3.9591   0.5739
 B50  NAZ   N   NH1   0  -0.638   1.7604   0.9484   0.3119
 B50  CBA   C   C     0   0.477   0.8899   1.8599  -0.1422
 B50  CBB   C   CR6   0  -0.061  -5.7964  -2.1387   0.7249
 B50  CBC   C   CR6   0   0.044  -3.6489  -0.3652   0.5625
 B50  CBD   C   CR6   0  -0.060  -0.5874  -0.9785  -0.1661
 B50  CBE   C   CR5   0   0.042  -2.5402   0.5877   0.4731
 B50  CBF   C   CR5   0  -0.026  -1.1834   0.3340   0.1325
 B50  CBG   C   CR5   0   0.235  -0.5296   1.5556   0.1414
 B50  CBH   C   CH1   0  -0.005  -1.1731   6.1636  -0.6633
 B50  NBI   N   NT    0  -0.412   7.8350  -3.7005   0.5262
 B50  NBJ   N   NT    0  -0.424   5.8253  -1.7724  -0.1266
 B50  NBK   N   NR5   0  -0.478  -1.4393   2.5248   0.4696
 B50  HAA   H   HCH3  0   0.231   9.3250  -5.0778   0.0398
 B50  HAAA  H   HCH3  0   0.231   8.6133  -5.2852   1.6414
 B50  HAAB  H   HCH3  0   0.190   7.7204  -5.8073   0.2038
 B50  HOAC  H   HOH1  0   0.455  -1.3087   8.5987  -2.7678
 B50  HAF   H   HCR6  0   0.255   0.9961  -4.4385  -0.9241
 B50  HAG   H   HCR6  0   0.255   1.1111  -2.6227  -2.6032
 B50  HAH   H   HCR6  0   0.255  -0.1434  -4.0373   1.2380
 B50  HAI   H   HCR6  0   0.247   0.0978  -0.4314  -2.1262
 B50  HAJ   H   HCR6  0   0.247  -1.1442  -1.8401   1.7195
 B50  HAK   H   HCR6  0   0.278  -6.4601  -0.9534   2.3900
 B50  HAL   H   HCR6  0   0.278  -4.9106  -3.1330  -0.9614
 B50  HAM   H   HCR6  0   0.257  -4.5603   0.5909   2.2588
 B50  HAN   H   HCR6  0   0.261  -3.0402  -1.5646  -1.1182
 B50  HAO   H   HCR5  0   0.287  -3.5045   2.5420   0.9380
 B50  HAP   H   HCH2  0   0.193  -2.5663   6.7721  -2.1772
 B50  HAPA  H   HCH2  0   0.197  -0.9920   6.2702  -2.7906
 B50  HAQ   H   HCH2  0   0.237   3.6398  -0.7396   1.2051
 B50  HAQA  H   HCH2  0   0.239   3.2134  -1.1523  -0.4496
 B50  HAR   H   HCH2  0   0.234   3.7059   1.6807   0.5981
 B50  HARA  H   HCH2  0   0.236   3.2853   1.2790  -1.0580
 B50  HAS   H   HCH2  0   0.250  -0.9225   4.2205  -1.5331
 B50  HASA  H   HCH2  0   0.234  -2.5651   4.5460  -1.0013
 B50  HAT   H   HCH2  0   0.231   5.3049  -0.1438  -1.2842
 B50  HATA  H   HCH2  0   0.193   5.7903   0.2968   0.3456
 B50  HAU   H   HCH2  0   0.186   6.8649  -3.9791  -1.3390
 B50  HAUA  H   HCH2  0   0.234   8.5163  -3.3553  -1.4105
 B50  HAV   H   HCH2  0   0.234   6.8495  -3.8213   2.3548
 B50  HAVA  H   HCH2  0   0.186   5.8430  -4.2766   0.9762
 B50  HAW   H   HCH2  0   0.188   7.8262  -1.1892  -0.5444
 B50  HAWA  H   HCH2  0   0.236   6.8369  -1.6281  -1.9415
 B50  HAX   H   HCH2  0   0.239   5.1594  -2.1172   1.8273
 B50  HAXA  H   HCH2  0   0.190   6.7987  -1.4715   1.7306
 B50  HAY   H   HCH2  0   0.265  -0.1975   4.1399   0.8970
 B50  HAYA  H   HCH2  0   0.263  -1.8719   4.3243   1.3667
 B50  HNAZ  H   HNH1  0   0.407   1.4175   0.1950   0.8860
 B50  HBH   H   HCH1  0   0.230  -0.0990   6.2632  -0.4697
 B50  CLAE  CL  CL    0  -0.135  -7.1274  -3.2462   0.8287
 B50  CAS   C   CH2   0  -0.479  -1.5102   4.6785  -0.7360
 B50  HOAD  H   HOH1  0   0.442  -2.7621   6.7191   0.3121

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
 B50  CAA   NBI   single    1.444  0.020  1.444
 B50  OAB   CBA   double    1.227  0.020  1.227
 B50  OAC   CAP   single    1.407  0.020  1.407
 B50  OAD   CBH   single    1.413  0.020  1.413
 B50  CLAE  CBB   single    1.735  0.020  1.735
 B50  CAF   CAG   aromatic  1.389  0.020  1.389
 B50  CAF   CAH   aromatic  1.388  0.020  1.388
 B50  CAG   CAI   aromatic  1.387  0.020  1.387
 B50  CAH   CAJ   aromatic  1.388  0.020  1.388
 B50  CAI   CBD   aromatic  1.395  0.020  1.395
 B50  CAJ   CBD   aromatic  1.395  0.020  1.395
 B50  CAK   CAM   aromatic  1.386  0.020  1.386
 B50  CAK   CBB   aromatic  1.386  0.020  1.386
 B50  CAL   CAN   aromatic  1.385  0.020  1.385
 B50  CAL   CBB   aromatic  1.386  0.020  1.386
 B50  CAM   CBC   aromatic  1.397  0.020  1.397
 B50  CAN   CBC   aromatic  1.397  0.020  1.397
 B50  CAO   CBE   aromatic  1.379  0.020  1.379
 B50  CAO   NBK   aromatic  1.350  0.020  1.350
 B50  CAP   CBH   single    1.519  0.020  1.519
 B50  CAQ   CAR   single    1.521  0.020  1.521
 B50  CAQ   CAT   single    1.522  0.020  1.522
 B50  CAR   NAZ   single    1.446  0.020  1.446
 B50  CAS   CAY   single    1.522  0.020  1.522
 B50  CAS   CBH   single    1.525  0.020  1.525
 B50  CAT   NBJ   single    1.450  0.020  1.450
 B50  CAU   CAW   single    1.517  0.020  1.517
 B50  CAU   NBI   single    1.448  0.020  1.448
 B50  CAV   CAX   single    1.517  0.020  1.517
 B50  CAV   NBI   single    1.448  0.020  1.448
 B50  CAW   NBJ   single    1.451  0.020  1.451
 B50  CAX   NBJ   single    1.451  0.020  1.451
 B50  CAY   NBK   single    1.455  0.020  1.455
 B50  NAZ   CBA   single    1.340  0.020  1.340
 B50  CBA   CBG   single    1.479  0.020  1.479
 B50  CBC   CBE   single    1.465  0.020  1.465
 B50  CBD   CBF   single    1.472  0.020  1.472
 B50  CBE   CBF   aromatic  1.422  0.020  1.422
 B50  CBF   CBG   aromatic  1.386  0.020  1.386
 B50  CBG   NBK   aromatic  1.369  0.020  1.369
 B50  CAA   HAA   single    0.970  0.020  1.090
 B50  CAA   HAAA  single    0.970  0.020  1.090
 B50  CAA   HAAB  single    0.970  0.020  1.090
 B50  OAC   HOAC  single    0.850  0.020  0.980
 B50  OAD   HOAD  single    0.850  0.020  0.980
 B50  CAF   HAF   single    0.930  0.020  1.080
 B50  CAG   HAG   single    0.930  0.020  1.080
 B50  CAH   HAH   single    0.930  0.020  1.080
 B50  CAI   HAI   single    0.930  0.020  1.080
 B50  CAJ   HAJ   single    0.930  0.020  1.080
 B50  CAK   HAK   single    0.930  0.020  1.080
 B50  CAL   HAL   single    0.930  0.020  1.080
 B50  CAM   HAM   single    0.930  0.020  1.080
 B50  CAN   HAN   single    0.930  0.020  1.080
 B50  CAO   HAO   single    0.930  0.020  1.080
 B50  CAP   HAP   single    0.970  0.020  1.090
 B50  CAP   HAPA  single    0.970  0.020  1.090
 B50  CAQ   HAQ   single    0.970  0.020  1.090
 B50  CAQ   HAQA  single    0.970  0.020  1.090
 B50  CAR   HAR   single    0.970  0.020  1.090
 B50  CAR   HARA  single    0.970  0.020  1.090
 B50  CAS   HAS   single    0.970  0.020  1.090
 B50  CAS   HASA  single    0.970  0.020  1.090
 B50  CAT   HAT   single    0.970  0.020  1.090
 B50  CAT   HATA  single    0.970  0.020  1.090
 B50  CAU   HAU   single    0.970  0.020  1.090
 B50  CAU   HAUA  single    0.970  0.020  1.090
 B50  CAV   HAV   single    0.970  0.020  1.090
 B50  CAV   HAVA  single    0.970  0.020  1.090
 B50  CAW   HAW   single    0.970  0.020  1.090
 B50  CAW   HAWA  single    0.970  0.020  1.090
 B50  CAX   HAX   single    0.970  0.020  1.090
 B50  CAX   HAXA  single    0.970  0.020  1.090
 B50  CAY   HAY   single    0.970  0.020  1.090
 B50  CAY   HAYA  single    0.970  0.020  1.090
 B50  NAZ   HNAZ  single    0.860  0.020  1.020
 B50  CBH   HBH   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
 B50  HAAB  CAA  HAAA  107.72  3.000
 B50  HAAB  CAA  HAA   107.64  3.000
 B50  HAAA  CAA  HAA   107.91  3.000
 B50  HAAB  CAA  NBI   113.26  3.000
 B50  HAAA  CAA  NBI   110.14  3.000
 B50  HAA   CAA  NBI   109.99  3.000
 B50  HOAC  OAC  CAP   108.02  3.000
 B50  HOAD  OAD  CBH   108.43  3.000
 B50  HAF   CAF  CAH   120.23  3.000
 B50  HAF   CAF  CAG   120.16  3.000
 B50  CAH   CAF  CAG   119.61  3.000
 B50  HAG   CAG  CAI   119.74  3.000
 B50  HAG   CAG  CAF   120.09  3.000
 B50  CAI   CAG  CAF   120.16  3.000
 B50  HAH   CAH  CAJ   119.69  3.000
 B50  HAH   CAH  CAF   120.13  3.000
 B50  CAJ   CAH  CAF   120.18  3.000
 B50  HAI   CAI  CBD   119.57  3.000
 B50  HAI   CAI  CAG   119.72  3.000
 B50  CBD   CAI  CAG   120.71  3.000
 B50  HAJ   CAJ  CBD   119.53  3.000
 B50  HAJ   CAJ  CAH   119.79  3.000
 B50  CBD   CAJ  CAH   120.68  3.000
 B50  HAK   CAK  CBB   120.66  3.000
 B50  HAK   CAK  CAM   120.18  3.000
 B50  CBB   CAK  CAM   119.16  3.000
 B50  HAL   CAL  CBB   120.57  3.000
 B50  HAL   CAL  CAN   120.11  3.000
 B50  CBB   CAL  CAN   119.31  3.000
 B50  HAM   CAM  CBC   119.73  3.000
 B50  HAM   CAM  CAK   118.82  3.000
 B50  CBC   CAM  CAK   121.44  3.000
 B50  HAN   CAN  CBC   120.07  3.000
 B50  HAN   CAN  CAL   118.61  3.000
 B50  CBC   CAN  CAL   121.31  3.000
 B50  HAO   CAO  NBK   120.90  3.000
 B50  HAO   CAO  CBE   129.66  3.000
 B50  NBK   CAO  CBE   109.44  3.000
 B50  HAPA  CAP  HAP   106.60  3.000
 B50  HAPA  CAP  CBH   108.46  3.000
 B50  HAP   CAP  CBH   108.93  3.000
 B50  HAPA  CAP  OAC   111.71  3.000
 B50  HAP   CAP  OAC   111.70  3.000
 B50  CBH   CAP  OAC   109.34  3.000
 B50  HAQA  CAQ  HAQ   106.97  3.000
 B50  HAQA  CAQ  CAT   109.13  3.000
 B50  HAQ   CAQ  CAT   110.80  3.000
 B50  HAQA  CAQ  CAR   109.70  3.000
 B50  HAQ   CAQ  CAR   109.11  3.000
 B50  CAT   CAQ  CAR   111.05  3.000
 B50  HARA  CAR  HAR   106.76  3.000
 B50  HARA  CAR  NAZ   108.95  3.000
 B50  HAR   CAR  NAZ   110.56  3.000
 B50  HARA  CAR  CAQ   110.03  3.000
 B50  HAR   CAR  CAQ   110.10  3.000
 B50  NAZ   CAR  CAQ   110.37  3.000
 B50  HATA  CAT  HAT   106.14  3.000
 B50  HATA  CAT  NBJ   111.74  3.000
 B50  HAT   CAT  NBJ   107.73  3.000
 B50  HATA  CAT  CAQ   109.83  3.000
 B50  HAT   CAT  CAQ   108.21  3.000
 B50  NBJ   CAT  CAQ   112.88  3.000
 B50  HAUA  CAU  HAU   107.03  3.000
 B50  HAUA  CAU  NBI   109.23  3.000
 B50  HAU   CAU  NBI   111.66  3.000
 B50  HAUA  CAU  CAW   109.12  3.000
 B50  HAU   CAU  CAW   108.98  3.000
 B50  NBI   CAU  CAW   110.73  3.000
 B50  HAVA  CAV  HAV   107.01  3.000
 B50  HAVA  CAV  NBI   111.72  3.000
 B50  HAV   CAV  NBI   109.12  3.000
 B50  HAVA  CAV  CAX   109.01  3.000
 B50  HAV   CAV  CAX   109.00  3.000
 B50  NBI   CAV  CAX   110.87  3.000
 B50  HAWA  CAW  HAW   107.14  3.000
 B50  HAWA  CAW  NBJ   109.16  3.000
 B50  HAW   CAW  NBJ   111.92  3.000
 B50  HAWA  CAW  CAU   108.90  3.000
 B50  HAW   CAW  CAU   109.10  3.000
 B50  NBJ   CAW  CAU   110.52  3.000
 B50  HAXA  CAX  HAX   106.99  3.000
 B50  HAXA  CAX  NBJ   111.31  3.000
 B50  HAX   CAX  NBJ   110.06  3.000
 B50  HAXA  CAX  CAV   109.25  3.000
 B50  HAX   CAX  CAV   108.41  3.000
 B50  NBJ   CAX  CAV   110.71  3.000
 B50  HAYA  CAY  HAY   106.88  3.000
 B50  HAYA  CAY  NBK   107.04  3.000
 B50  HAY   CAY  NBK   109.05  3.000
 B50  HAYA  CAY  CAS   110.75  3.000
 B50  HAY   CAY  CAS   110.84  3.000
 B50  NBK   CAY  CAS   112.07  3.000
 B50  HNAZ  NAZ  CBA   118.74  3.000
 B50  HNAZ  NAZ  CAR   117.80  3.000
 B50  CBA   NAZ  CAR   123.41  3.000
 B50  CBG   CBA  NAZ   114.74  3.000
 B50  CBG   CBA  OAB   122.36  3.000
 B50  NAZ   CBA  OAB   122.89  3.000
 B50  CAL   CBB  CAK   120.83  3.000
 B50  CAL   CBB  CLAE  119.57  3.000
 B50  CAK   CBB  CLAE  119.60  3.000
 B50  CBE   CBC  CAN   121.55  3.000
 B50  CBE   CBC  CAM   120.49  3.000
 B50  CAN   CBC  CAM   117.95  3.000
 B50  CBF   CBD  CAJ   120.32  3.000
 B50  CBF   CBD  CAI   121.02  3.000
 B50  CAJ   CBD  CAI   118.66  3.000
 B50  CBF   CBE  CBC   128.38  3.000
 B50  CBF   CBE  CAO   106.39  3.000
 B50  CBC   CBE  CAO   125.20  3.000
 B50  CBG   CBF  CBE   106.94  3.000
 B50  CBG   CBF  CBD   126.61  3.000
 B50  CBE   CBF  CBD   126.45  3.000
 B50  NBK   CBG  CBF   108.19  3.000
 B50  NBK   CBG  CBA   122.54  3.000
 B50  CBF   CBG  CBA   129.27  3.000
 B50  HBH   CBH  CAS   108.28  3.000
 B50  HBH   CBH  CAP   108.33  3.000
 B50  CAS   CBH  CAP   110.17  3.000
 B50  HBH   CBH  OAD   105.30  3.000
 B50  CAS   CBH  OAD   112.35  3.000
 B50  CAP   CBH  OAD   112.15  3.000
 B50  CAV   NBI  CAU   110.21  3.000
 B50  CAV   NBI  CAA   111.89  3.000
 B50  CAU   NBI  CAA   111.76  3.000
 B50  CAX   NBJ  CAW   109.59  3.000
 B50  CAX   NBJ  CAT   112.84  3.000
 B50  CAW   NBJ  CAT   112.01  3.000
 B50  CBG   NBK  CAY   127.98  3.000
 B50  CBG   NBK  CAO   109.04  3.000
 B50  CAY   NBK  CAO   122.98  3.000
 B50  HASA  CAS  HAS   106.91  3.000
 B50  HASA  CAS  CBH   110.01  3.000
 B50  HAS   CAS  CBH   108.94  3.000
 B50  HASA  CAS  CAY   109.53  3.000
 B50  HAS   CAS  CAY   109.14  3.000
 B50  CBH   CAS  CAY   112.17  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
 B50  CONST_01  CBD   CAI  CAG  CAF      0.00   0.0  0
 B50  CONST_02  CBD   CAJ  CAH  CAF      0.00   0.0  0
 B50  CONST_03  CAJ   CAH  CAF  CAG      0.00   0.0  0
 B50  CONST_04  CAJ   CBD  CAI  CAG      0.00   0.0  0
 B50  CONST_05  CBF   CBD  CAI  CAG    180.00   0.0  0
 B50  CONST_06  CAI   CAG  CAF  CAH      0.00   0.0  0
 B50  CONST_07  CAI   CBD  CAJ  CAH      0.00   0.0  0
 B50  CONST_08  CBF   CBD  CAJ  CAH    180.00   0.0  0
 B50  CONST_13  CAN   CBC  CAM  CAK      0.00   0.0  0
 B50  CONST_14  CBE   CBC  CAM  CAK    180.00   0.0  0
 B50  CONST_15  CAN   CAL  CBB  CAK      0.00   0.0  0
 B50  CONST_16  CAM   CBC  CAN  CAL      0.00   0.0  0
 B50  CONST_17  CBE   CBC  CAN  CAL    180.00   0.0  0
 B50  CONST_18  CAM   CAK  CBB  CAL      0.00   0.0  0
 B50  CONST_23  CBD   CBF  CBE  CAO    180.00   0.0  0
 B50  CONST_24  CBG   CBF  CBE  CAO      0.00   0.0  0
 B50  CONST_25  CBF   CBG  NBK  CAO      0.00   0.0  0
 B50  CONST_26  CBC   CAM  CAK  CBB      0.00   0.0  0
 B50  CONST_27  CBC   CAN  CAL  CBB      0.00   0.0  0
 B50  CONST_28  NBK   CAO  CBE  CBC    180.00   0.0  0
 B50  CONST_29  CBD   CBF  CBE  CBC      0.00   0.0  0
 B50  CONST_30  CBG   CBF  CBE  CBC    180.00   0.0  0
 B50  CONST_31  NBK   CBG  CBF  CBD    180.00   0.0  0
 B50  CONST_32  CBG   NBK  CAO  CBE      0.00   0.0  0
 B50  CONST_33  NBK   CBG  CBF  CBE      0.00   0.0  0
 B50  CONST_34  NBK   CAO  CBE  CBF      0.00   0.0  0
 B50  CONST_35  CAM   CAK  CBB  CLAE   180.00   0.0  0
 B50  CONST_36  CAN   CAL  CBB  CLAE   180.00   0.0  0
 B50  CONST_37  CBA   CBG  NBK  CAO    180.00   0.0  0
 B50  CONST_38  CBE   CAO  NBK  CAY    180.00   0.0  0
 B50  CONST_39  CBF   CBG  NBK  CAY    180.00   0.0  0
 B50  CONST_40  CBD   CBF  CBG  CBA      0.00   0.0  0
 B50  CONST_41  CBE   CBF  CBG  CBA    180.00   0.0  0
 B50  CONST_42  HAI   CAI  CAG  CAF    180.00   0.0  0
 B50  CONST_43  HAJ   CAJ  CAH  CAF    180.00   0.0  0
 B50  CONST_44  HAH   CAH  CAF  CAG    180.00   0.0  0
 B50  CONST_45  HAG   CAG  CAF  CAH    180.00   0.0  0
 B50  CONST_46  HAF   CAF  CAG  CAI    180.00   0.0  0
 B50  CONST_47  HAL   CAL  CBB  CAK    180.00   0.0  0
 B50  CONST_48  HAK   CAK  CBB  CAL    180.00   0.0  0
 B50  CONST_49  HAN   CAN  CBC  CAM    180.00   0.0  0
 B50  CONST_50  HAM   CAM  CBC  CAN    180.00   0.0  0
 B50  CONST_51  HAO   CAO  CBE  CBC      0.00   0.0  0
 B50  CONST_52  CBG   CBA  NAZ  CAR    180.00   0.0  0
 B50  CONST_53  HNAZ  NAZ  CBA  CBG      0.00   0.0  0
 B50  CONST_54  CAR   NAZ  CBA  OAB      0.00   0.0  0
 B50  Var_01    CAX   NBJ  CAW  CAU     58.17  30.0  1
 B50  Var_02    CAX   CAV  NBI  CAU    -56.59  30.0  1
 B50  Var_03    CAW   NBJ  CAX  CAV    -57.82  30.0  1
 B50  Var_04    CAW   CAU  NBI  CAV     56.97  30.0  1
 B50  Var_05    NBJ   CAW  CAU  NBI    -58.24  30.0  1
 B50  Var_06    NBJ   CAX  CAV  NBI     57.48  30.0  1
 B50  Var_07    CBF   CBG  CBA  OAB    141.50  30.0  2
 B50  Var_08    CAS   CAY  NBK  CAO    -87.01  30.0  2
 B50  Var_09    HAA   CAA  NBI  CAU     58.58  30.0  3
 B50  Var_10    NBJ   CAT  CAQ  CAR   -177.82  30.0  3
 B50  Var_11    NBK   CAY  CAS  CBH   -175.32  30.0  3
 B50  Var_12    CBA   NAZ  CAR  CAQ   -157.73  30.0  3
 B50  Var_13    NAZ   CAR  CAQ  CAT    177.70  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
 B50  chir_01  CBH  OAD  CAP  CAS  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
 B50  plan-1  CAO   0.020
 B50  plan-1  CAY   0.020
 B50  plan-1  CBA   0.020
 B50  plan-1  CBC   0.020
 B50  plan-1  CBD   0.020
 B50  plan-1  CBE   0.020
 B50  plan-1  CBF   0.020
 B50  plan-1  CBG   0.020
 B50  plan-1  NBK   0.020
 B50  plan-1  HAO   0.020
 B50  plan-2  CAF   0.020
 B50  plan-2  CAG   0.020
 B50  plan-2  CAH   0.020
 B50  plan-2  CAI   0.020
 B50  plan-2  CAJ   0.020
 B50  plan-2  CBD   0.020
 B50  plan-2  CBF   0.020
 B50  plan-2  HAF   0.020
 B50  plan-2  HAG   0.020
 B50  plan-2  HAH   0.020
 B50  plan-2  HAI   0.020
 B50  plan-2  HAJ   0.020
 B50  plan-3  CAK   0.020
 B50  plan-3  CAL   0.020
 B50  plan-3  CAM   0.020
 B50  plan-3  CAN   0.020
 B50  plan-3  CBB   0.020
 B50  plan-3  CBC   0.020
 B50  plan-3  CBE   0.020
 B50  plan-3  HAK   0.020
 B50  plan-3  HAL   0.020
 B50  plan-3  HAM   0.020
 B50  plan-3  HAN   0.020
 B50  plan-3  CLAE  0.020
 B50  plan-4  OAB   0.020
 B50  plan-4  CAR   0.020
 B50  plan-4  NAZ   0.020
 B50  plan-4  CBA   0.020
 B50  plan-4  CBG   0.020
 B50  plan-4  HNAZ  0.020

