# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:26:29 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1
#
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
 36F  36F  5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one  ligand  66  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_36F
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
 36F  CAA   C  CH3   0  -0.723    9.3255   3.7789   0.1043
 36F  OAB   O  O     0  -0.529  -10.8424  -1.9678   1.8675
 36F  OAC   O  O     0  -0.458    7.9578  -3.2553  -0.1111
 36F  CAD   C  CR16  0  -0.320   10.5907   1.7108   0.7821
 36F  CAE   C  CR16  0  -0.320   10.7351   0.3293   0.9272
 36F  CAF   C  CR16  0  -0.343    8.3981   1.4707  -0.2087
 36F  CAG   C  CR15  0  -0.106    0.5870  -0.8339   0.2326
 36F  CAH   C  CH2   0  -0.420   -4.3036  -0.7042  -0.6893
 36F  CAI   C  CH2   0  -0.416   -2.9300  -0.0485  -0.6412
 36F  CAJ   C  CH2   0  -0.416   -5.4506   0.2975  -0.6582
 36F  CAK   C  CH2   0  -0.444    3.9638  -0.4350  -0.5495
 36F  CAL   C  CH2   0  -0.450    5.3508  -0.4803   0.0763
 36F  CAN   C  CH2   0  -0.422   -6.8111  -0.3888  -0.6248
 36F  CAO   C  CH2   0  -0.280    2.9286   0.0578   0.4509
 36F  CAP   C  CH2   0  -0.311    6.4000  -0.8908  -0.9481
 36F  CAQ   C  CH2   0  -0.561   -9.7354   2.1647   0.2589
 36F  NAR   N  N     0  -0.328   -0.0026   0.5313  -1.3803
 36F  NAS   N  N     0  -0.112    1.2140   0.8214  -1.0591
 36F  NAT   N  NR15  0  -0.660  -10.9761   0.1401   0.9464
 36F  NAU   N  NR15  0  -0.659   -9.4809  -1.2425   0.1550
 36F  OAV   O  O     0  -0.470    9.5586  -1.8003   0.5162
 36F  SAW   S  S2    0  -0.026   -8.0681   1.6782   0.7705
 36F  CAX   C  CR5   0   0.643  -10.4768  -1.1156   1.0718
 36F  CAY   C  CR6   0   0.084    9.4484   2.2872   0.2279
 36F  CAZ   C  CR5   0   0.176   -0.4402  -0.4894  -0.6097
 36F  CBA   C  CR5   0   0.668    8.3473  -2.1212  -0.0141
 36F  CBB   C  CR56  0   0.288    9.6874  -0.4409   0.4940
 36F  CBC   C  CR56  0   0.359    8.5427   0.1077  -0.0636
 36F  CBD   C  CH1   0  -0.365   -7.9858   0.5701  -0.6761
 36F  NBE   N  NR5   0  -0.254    1.5831   0.0094  -0.0888
 36F  NBF   N  NR5   0  -0.594    7.7296  -0.9651  -0.3830
 36F  CBG   C  CR15  0  -0.058  -10.4333   0.8722  -0.1680
 36F  CBH   C  CR15  0  -0.049   -9.3615  -0.1117  -0.7289
 36F  HAA   H  HCH3  0   0.247    9.1107   4.0770  -0.9226
 36F  HAAA  H  HCH3  0   0.249    8.5124   4.1590   0.7248
 36F  HAAB  H  HCH3  0   0.246   10.2408   4.2812   0.4140
 36F  HAD   H  HCR6  0   0.257   11.3964   2.3528   1.1146
 36F  HAE   H  HCR6  0   0.279   11.6272  -0.1032   1.3589
 36F  HAF   H  HCR6  0   0.272    7.5047   1.9029  -0.6418
 36F  HAG   H  HCR5  0   0.303    0.6761  -1.5801   1.0037
 36F  HAH   H  HCH2  0   0.215   -4.3844  -1.3196  -1.5921
 36F  HAHA  H  HCH2  0   0.214   -4.4035  -1.3933   0.1564
 36F  HAI   H  HCH2  0   0.222   -2.8296   0.6646  -1.4643
 36F  HAIA  H  HCH2  0   0.221   -2.8333   0.5315   0.2821
 36F  HAJ   H  HCH2  0   0.218   -5.3414   0.9458   0.2176
 36F  HAJA  H  HCH2  0   0.219   -5.3888   0.9540  -1.5324
 36F  HAK   H  HCH2  0   0.246    3.9668   0.2254  -1.4203
 36F  HAKA  H  HCH2  0   0.246    3.6817  -1.4305  -0.9024
 36F  HAL   H  HCH2  0   0.244    5.6037   0.4995   0.4918
 36F  HALA  H  HCH2  0   0.247    5.3608  -1.1885   0.9091
 36F  HAM   H  HCH2  0   0.242   -1.9283  -1.8177   0.0753
 36F  HAMA  H  HCH2  0   0.243   -1.8911  -1.6295  -1.6614
 36F  HAN   H  HCH2  0   0.239   -6.8930  -1.0668  -1.4821
 36F  HANA  H  HCH2  0   0.231   -6.8848  -1.0119   0.2706
 36F  HAO   H  HCH2  0   0.268    2.9310  -0.5617   1.3469
 36F  HAOA  H  HCH2  0   0.275    3.1408   1.0824   0.7571
 36F  HAP   H  HCH2  0   0.277    6.1632  -1.8674  -1.3690
 36F  HAPA  H  HCH2  0   0.269    6.4247  -0.1830  -1.7796
 36F  HAQ   H  HCH2  0   0.288  -10.2573   2.6606   1.0765
 36F  HAQA  H  HCH2  0   0.272   -9.6743   2.8590  -0.5807
 36F  HNAT  H  HNR5  0   0.399  -11.8245   0.4159   1.4107
 36F  HNAU  H  HNR5  0   0.398   -9.0960  -2.1447  -0.0664
 36F  HBD   H  HCH1  0   0.274   -7.8968   1.2021  -1.5661
 36F  HBG   H  HCR5  0   0.280  -11.2061   1.0943  -0.9082
 36F  HBH   H  HCR5  0   0.279   -9.5763  -0.3981  -1.7620
 36F  CAM   C  CH2   0  -0.504   -1.8045  -1.0785  -0.7194

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
 36F  CAA  CAY   single    1.502  0.020  1.502
 36F  OAB  CAX   double    1.222  0.020  1.222
 36F  OAC  CBA   double    1.203  0.020  1.203
 36F  CAD  CAE   aromatic  1.397  0.020  1.397
 36F  CAD  CAY   aromatic  1.394  0.020  1.394
 36F  CAE  CBB   aromatic  1.371  0.020  1.371
 36F  CAF  CAY   aromatic  1.400  0.020  1.400
 36F  CAF  CBC   aromatic  1.378  0.020  1.378
 36F  CAG  CAZ   aromatic  1.372  0.020  1.372
 36F  CAG  NBE   aromatic  1.344  0.020  1.344
 36F  CAH  CAI   single    1.523  0.020  1.523
 36F  CAH  CAJ   single    1.523  0.020  1.523
 36F  CAI  CAM   single    1.528  0.020  1.528
 36F  CAJ  CAN   single    1.524  0.020  1.524
 36F  CAK  CAL   single    1.522  0.020  1.522
 36F  CAK  CAO   single    1.522  0.020  1.522
 36F  CAL  CAP   single    1.523  0.020  1.523
 36F  CAM  CAZ   single    1.490  0.020  1.490
 36F  CAN  CBD   single    1.517  0.020  1.517
 36F  CAO  NBE   single    1.451  0.020  1.451
 36F  CAP  NBF   single    1.447  0.020  1.447
 36F  CAQ  SAW   single    1.811  0.020  1.811
 36F  CAQ  CBG   single    1.530  0.020  1.530
 36F  NAR  NAS   aromatic  1.291  0.020  1.291
 36F  NAR  CAZ   aromatic  1.352  0.020  1.352
 36F  NAS  NBE   aromatic  1.318  0.020  1.318
 36F  NAT  CAX   single    1.357  0.020  1.357
 36F  NAT  CBG   single    1.440  0.020  1.440
 36F  NAU  CAX   single    1.360  0.020  1.360
 36F  NAU  CBH   single    1.440  0.020  1.440
 36F  OAV  CBA   single    1.361  0.020  1.361
 36F  OAV  CBB   single    1.366  0.020  1.366
 36F  SAW  CBD   single    1.824  0.020  1.824
 36F  CBA  NBF   single    1.362  0.020  1.362
 36F  CBB  CBC   aromatic  1.386  0.020  1.386
 36F  CBC  NBF   single    1.383  0.020  1.383
 36F  CBD  CBH   single    1.536  0.020  1.536
 36F  CBG  CBH   single    1.559  0.020  1.559
 36F  CAA  HAA   single    0.970  0.020  1.090
 36F  CAA  HAAA  single    0.970  0.020  1.090
 36F  CAA  HAAB  single    0.970  0.020  1.090
 36F  CAD  HAD   single    0.930  0.020  1.080
 36F  CAE  HAE   single    0.930  0.020  1.080
 36F  CAF  HAF   single    0.930  0.020  1.080
 36F  CAG  HAG   single    0.930  0.020  1.080
 36F  CAH  HAH   single    0.970  0.020  1.090
 36F  CAH  HAHA  single    0.970  0.020  1.090
 36F  CAI  HAI   single    0.970  0.020  1.090
 36F  CAI  HAIA  single    0.970  0.020  1.090
 36F  CAJ  HAJ   single    0.970  0.020  1.090
 36F  CAJ  HAJA  single    0.970  0.020  1.090
 36F  CAK  HAK   single    0.970  0.020  1.090
 36F  CAK  HAKA  single    0.970  0.020  1.090
 36F  CAL  HAL   single    0.970  0.020  1.090
 36F  CAL  HALA  single    0.970  0.020  1.090
 36F  CAM  HAM   single    0.970  0.020  1.090
 36F  CAM  HAMA  single    0.970  0.020  1.090
 36F  CAN  HAN   single    0.970  0.020  1.090
 36F  CAN  HANA  single    0.970  0.020  1.090
 36F  CAO  HAO   single    0.970  0.020  1.090
 36F  CAO  HAOA  single    0.970  0.020  1.090
 36F  CAP  HAP   single    0.970  0.020  1.090
 36F  CAP  HAPA  single    0.970  0.020  1.090
 36F  CAQ  HAQ   single    0.970  0.020  1.090
 36F  CAQ  HAQA  single    0.970  0.020  1.090
 36F  NAT  HNAT  single    0.860  0.020  1.020
 36F  NAU  HNAU  single    0.860  0.020  1.020
 36F  CBD  HBD   single    0.970  0.020  1.090
 36F  CBG  HBG   single    0.970  0.020  1.090
 36F  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
 36F  HAAB  CAA  HAAA  107.69  3.000
 36F  HAAB  CAA  HAA   107.89  3.000
 36F  HAAA  CAA  HAA   107.06  3.000
 36F  HAAB  CAA  CAY   111.47  3.000
 36F  HAAA  CAA  CAY   111.11  3.000
 36F  HAA   CAA  CAY   111.41  3.000
 36F  HAD   CAD  CAY   119.12  3.000
 36F  HAD   CAD  CAE   118.54  3.000
 36F  CAY   CAD  CAE   122.34  3.000
 36F  HAE   CAE  CBB   122.15  3.000
 36F  HAE   CAE  CAD   121.49  3.000
 36F  CBB   CAE  CAD   116.35  3.000
 36F  HAF   CAF  CBC   121.56  3.000
 36F  HAF   CAF  CAY   120.72  3.000
 36F  CBC   CAF  CAY   117.72  3.000
 36F  HAG   CAG  NBE   123.01  3.000
 36F  HAG   CAG  CAZ   132.49  3.000
 36F  NBE   CAG  CAZ   104.50  3.000
 36F  HAHA  CAH  HAH   106.02  3.000
 36F  HAHA  CAH  CAJ   109.23  3.000
 36F  HAH   CAH  CAJ   109.31  3.000
 36F  HAHA  CAH  CAI   109.19  3.000
 36F  HAH   CAH  CAI   109.54  3.000
 36F  CAJ   CAH  CAI   113.30  3.000
 36F  HAIA  CAI  HAI   106.34  3.000
 36F  HAIA  CAI  CAM   109.59  3.000
 36F  HAI   CAI  CAM   109.48  3.000
 36F  HAIA  CAI  CAH   109.54  3.000
 36F  HAI   CAI  CAH   109.86  3.000
 36F  CAM   CAI  CAH   111.88  3.000
 36F  HAJA  CAJ  HAJ   106.13  3.000
 36F  HAJA  CAJ  CAN   109.75  3.000
 36F  HAJ   CAJ  CAN   109.76  3.000
 36F  HAJA  CAJ  CAH   109.60  3.000
 36F  HAJ   CAJ  CAH   109.30  3.000
 36F  CAN   CAJ  CAH   112.12  3.000
 36F  HAKA  CAK  HAK   107.08  3.000
 36F  HAKA  CAK  CAO   109.37  3.000
 36F  HAK   CAK  CAO   109.27  3.000
 36F  HAKA  CAK  CAL   109.92  3.000
 36F  HAK   CAK  CAL   110.06  3.000
 36F  CAO   CAK  CAL   111.05  3.000
 36F  HALA  CAL  HAL   106.79  3.000
 36F  HALA  CAL  CAP   109.36  3.000
 36F  HAL   CAL  CAP   109.74  3.000
 36F  HALA  CAL  CAK   109.92  3.000
 36F  HAL   CAL  CAK   109.88  3.000
 36F  CAP   CAL  CAK   111.05  3.000
 36F  HANA  CAN  HAN   106.43  3.000
 36F  HANA  CAN  CBD   109.62  3.000
 36F  HAN   CAN  CBD   107.86  3.000
 36F  HANA  CAN  CAJ   109.55  3.000
 36F  HAN   CAN  CAJ   109.16  3.000
 36F  CBD   CAN  CAJ   113.94  3.000
 36F  HAOA  CAO  HAO   107.64  3.000
 36F  HAOA  CAO  NBE   108.44  3.000
 36F  HAO   CAO  NBE   106.80  3.000
 36F  HAOA  CAO  CAK   110.89  3.000
 36F  HAO   CAO  CAK   110.80  3.000
 36F  NBE   CAO  CAK   112.06  3.000
 36F  HAPA  CAP  HAP   106.96  3.000
 36F  HAPA  CAP  NBF   108.06  3.000
 36F  HAP   CAP  NBF   107.74  3.000
 36F  HAPA  CAP  CAL   110.67  3.000
 36F  HAP   CAP  CAL   110.59  3.000
 36F  NBF   CAP  CAL   112.60  3.000
 36F  HAQA  CAQ  HAQ   108.34  3.000
 36F  HAQA  CAQ  CBG   110.39  3.000
 36F  HAQ   CAQ  CBG   112.06  3.000
 36F  HAQA  CAQ  SAW   109.68  3.000
 36F  HAQ   CAQ  SAW   110.57  3.000
 36F  CBG   CAQ  SAW   105.78  3.000
 36F  CAZ   NAR  NAS   109.44  3.000
 36F  NBE   NAS  NAR   107.98  3.000
 36F  HNAT  NAT  CBG   122.41  3.000
 36F  HNAT  NAT  CAX   121.43  3.000
 36F  CBG   NAT  CAX   113.78  3.000
 36F  HNAU  NAU  CBH   122.53  3.000
 36F  HNAU  NAU  CAX   120.83  3.000
 36F  CBH   NAU  CAX   113.66  3.000
 36F  CBB   OAV  CBA   108.20  3.000
 36F  CBD   SAW  CAQ    88.89  3.000
 36F  NAU   CAX  NAT   107.07  3.000
 36F  NAU   CAX  OAB   126.38  3.000
 36F  NAT   CAX  OAB   126.54  3.000
 36F  CAF   CAY  CAD   119.83  3.000
 36F  CAF   CAY  CAA   119.48  3.000
 36F  CAD   CAY  CAA   120.69  3.000
 36F  NAR   CAZ  CAM   123.57  3.000
 36F  NAR   CAZ  CAG   107.29  3.000
 36F  CAM   CAZ  CAG   129.14  3.000
 36F  NBF   CBA  OAV   108.01  3.000
 36F  NBF   CBA  OAC   129.17  3.000
 36F  OAV   CBA  OAC   122.82  3.000
 36F  CBC   CBB  OAV   108.82  3.000
 36F  CBC   CBB  CAE   122.41  3.000
 36F  OAV   CBB  CAE   128.77  3.000
 36F  NBF   CBC  CBB   105.74  3.000
 36F  NBF   CBC  CAF   132.91  3.000
 36F  CBB   CBC  CAF   121.35  3.000
 36F  HBD   CBD  CBH   107.52  3.000
 36F  HBD   CBD  SAW   107.31  3.000
 36F  CBH   CBD  SAW   104.86  3.000
 36F  HBD   CBD  CAN   109.23  3.000
 36F  CBH   CBD  CAN   114.45  3.000
 36F  SAW   CBD  CAN   113.08  3.000
 36F  NAS   NBE  CAO   120.88  3.000
 36F  NAS   NBE  CAG   110.79  3.000
 36F  CAO   NBE  CAG   128.27  3.000
 36F  CBC   NBF  CBA   109.22  3.000
 36F  CBC   NBF  CAP   126.20  3.000
 36F  CBA   NBF  CAP   124.50  3.000
 36F  HBG   CBG  CBH   111.76  3.000
 36F  HBG   CBG  NAT   111.16  3.000
 36F  CBH   CBG  NAT   102.52  3.000
 36F  HBG   CBG  CAQ   109.87  3.000
 36F  CBH   CBG  CAQ   108.66  3.000
 36F  NAT   CBG  CAQ   112.68  3.000
 36F  HBH   CBH  CBG   111.72  3.000
 36F  HBH   CBH  CBD   108.94  3.000
 36F  CBG   CBH  CBD   108.85  3.000
 36F  HBH   CBH  NAU   110.97  3.000
 36F  CBG   CBH  NAU   102.58  3.000
 36F  CBD   CBH  NAU   113.68  3.000
 36F  HAMA  CAM  HAM   106.04  3.000
 36F  HAMA  CAM  CAZ   109.56  3.000
 36F  HAM   CAM  CAZ   108.53  3.000
 36F  HAMA  CAM  CAI   108.98  3.000
 36F  HAM   CAM  CAI   109.60  3.000
 36F  CAZ   CAM  CAI   113.84  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
 36F  CONST_01  CBC   CBB  CAE  CAD     0.00   0.0  0
 36F  CONST_02  CBC   CAF  CAY  CAD     0.00   0.0  0
 36F  CONST_03  CAF   CAY  CAD  CAE     0.00   0.0  0
 36F  CONST_04  CAF   CBC  CBB  CAE     0.00   0.0  0
 36F  CONST_05  NAS   NAR  CAZ  CAG     0.00   0.0  0
 36F  CONST_06  NAR   NAS  NBE  CAG     0.00   0.0  0
 36F  CONST_07  NBE   CAG  CAZ  NAR     0.00   0.0  0
 36F  CONST_08  CAZ   CAG  NBE  NAS     0.00   0.0  0
 36F  CONST_09  CBB   CAE  CAD  CAY     0.00   0.0  0
 36F  CONST_10  CBB   CBC  CAF  CAY     0.00   0.0  0
 36F  CONST_11  NBE   NAS  NAR  CAZ     0.00   0.0  0
 36F  CONST_12  CBH   NAU  CAX  NAT     0.00   0.0  0
 36F  CONST_13  CBG   NAT  CAX  NAU     0.00   0.0  0
 36F  CONST_14  CAE   CAD  CAY  CAA   180.00   0.0  0
 36F  CONST_15  CBC   CAF  CAY  CAA   180.00   0.0  0
 36F  CONST_16  NBE   CAG  CAZ  CAM   180.00   0.0  0
 36F  CONST_17  NAS   NAR  CAZ  CAM   180.00   0.0  0
 36F  CONST_18  CAZ   CAG  NBE  CAO   180.00   0.0  0
 36F  CONST_19  NAR   NAS  NBE  CAO   180.00   0.0  0
 36F  CONST_20  CBG   NAT  CAX  OAB   180.00   0.0  0
 36F  CONST_21  CBH   NAU  CAX  OAB   180.00   0.0  0
 36F  CONST_22  HAF   CAF  CAY  CAD   180.00   0.0  0
 36F  CONST_23  HAD   CAD  CAY  CAF   180.00   0.0  0
 36F  CONST_24  HAG   CAG  CAZ  NAR   180.00   0.0  0
 36F  CONST_25  HAE   CAE  CBB  OAV     0.00   0.0  0
 36F  CONST_26  HNAU  NAU  CAX  NAT   180.00   0.0  0
 36F  CONST_27  HNAT  NAT  CAX  NAU   180.00   0.0  0
 36F  Var_01    CBG   CAQ  SAW  CBD    42.55  30.0  1
 36F  Var_02    CAI   CAM  CAZ  CAG   127.73  30.0  1
 36F  Var_03    CAK   CAO  NBE  CAG   108.06  30.0  1
 36F  Var_04    CBA   NBF  CAP  CAL   100.72  30.0  3
 36F  Var_05    HAA   CAA  CAY  CAD   125.27  30.0  2
 36F  Var_06    CAZ   CAM  CAI  CAH  -177.21  30.0  3
 36F  Var_07    CBD   CAN  CAJ  CAH  -176.57  30.0  3
 36F  Var_08    NBF   CAP  CAL  CAK  -179.09  30.0  3
 36F  Var_09    NBE   CAO  CAK  CAL  -175.45  30.0  3
 36F  Var_10    CAN   CAJ  CAH  CAI  -176.65  30.0  3
 36F  Var_11    CAM   CAI  CAH  CAJ  -178.16  30.0  3
 36F  Var_12    CAP   CAL  CAK  CAO  -176.50  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
 36F  chir_01  CBD  CAN  SAW  CBH  positiv
 36F  chir_02  CBG  NAT  CAQ  CBH  negativ
 36F  chir_03  CBH  NAU  CBD  CBG  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
 36F  plan-1  CAG   0.020
 36F  plan-1  CAO   0.020
 36F  plan-1  NAR   0.020
 36F  plan-1  NAS   0.020
 36F  plan-1  CAZ   0.020
 36F  plan-1  NBE   0.020
 36F  plan-1  HAG   0.020
 36F  plan-1  CAM   0.020
 36F  plan-2  CAA   0.020
 36F  plan-2  OAC   0.020
 36F  plan-2  CAD   0.020
 36F  plan-2  CAE   0.020
 36F  plan-2  CAF   0.020
 36F  plan-2  CAP   0.020
 36F  plan-2  OAV   0.020
 36F  plan-2  CAY   0.020
 36F  plan-2  CBA   0.020
 36F  plan-2  CBB   0.020
 36F  plan-2  CBC   0.020
 36F  plan-2  NBF   0.020
 36F  plan-2  HAD   0.020
 36F  plan-2  HAE   0.020
 36F  plan-2  HAF   0.020
 36F  plan-3  OAB   0.020
 36F  plan-3  NAT   0.020
 36F  plan-3  NAU   0.020
 36F  plan-3  CAX   0.020
 36F  plan-3  CBG   0.020
 36F  plan-3  CBH   0.020
 36F  plan-3  HNAT  0.020
 36F  plan-3  HNAU  0.020

