# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:57:43 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-5-methyl-furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)cc4)cc3
#
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
 QS5  QS5  N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-5-methyl-furan-2-carboxamide  ligand  61  33  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QS5
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
 QS5  CAY   C  CH3   0  -0.754   9.1136   1.1407  -0.2889
 QS5  CAX   C  CR5   0   0.373   8.1479   0.0286  -0.4243
 QS5  OAZ   O  O     0  -0.437   6.8421   0.3061  -0.2482
 QS5  CAW   C  CR15  0  -0.372   8.2971  -1.2940  -0.7101
 QS5  CAV   C  CR15  0  -0.296   6.9957  -1.8597  -0.7081
 QS5  CAU   C  CR5   0   0.211   6.1430  -0.8414  -0.4214
 QS5  CAS   C  C     0   0.481   4.6844  -0.8402  -0.3003
 QS5  OAT   O  O     0  -0.459   4.0545  -1.8729  -0.4580
 QS5  NAR   N  NH1   0  -0.761   4.1318   0.3695  -0.0135
 QS5  CAQ   C  CR6   0   0.391   2.7893   0.7063   0.1291
 QS5  CBA   C  CR16  0  -0.346   2.5090   2.0500   0.4029
 QS5  CBB   C  CR16  0  -0.255   1.2091   2.4874   0.5431
 QS5  CAP   C  CR16  0  -0.303   1.7259  -0.1902   0.0071
 QS5  CAO   C  CR16  0  -0.276   0.4253   0.2628   0.1647
 QS5  CAN   C  CR6   0  -0.047   0.1419   1.5968   0.4405
 QS5  CAL   C  C     0   0.523  -1.2476   2.1254   0.5596
 QS5  OAM   O  O     0  -0.488  -1.5009   3.2925   0.2870
 QS5  NAK   N  NH1   0  -0.642  -2.1743   1.2462   0.9804
 QS5  CAJ   C  CH2   0  -0.273  -3.5949   1.4925   0.9822
 QS5  CAI   C  CT    0  -0.182  -4.3260   0.7446  -0.1588
 QS5  CBC   C  CH2   0  -0.468  -3.8954   1.2789  -1.5318
 QS5  CBD   C  CH2   0  -0.185  -4.4036   2.6859  -1.8017
 QS5  OBE   O  O2    0  -0.482  -5.8065   2.7748  -1.6804
 QS5  CBF   C  CH2   0  -0.186  -6.2391   2.4120  -0.3892
 QS5  CBG   C  CH2   0  -0.444  -5.8415   0.9874  -0.0309
 QS5  CAF   C  CR6   0   0.145  -4.0091  -0.7378  -0.0068
 QS5  CAE   C  CR16  0  -0.286  -4.5560  -1.4728   1.0507
 QS5  CAD   C  CR16  0  -0.329  -4.2529  -2.8059   1.2476
 QS5  CAC   C  CR6   0   0.366  -3.3712  -3.4628   0.3867
 QS5  OAB   O  O2    0  -0.472  -3.1320  -4.7627   0.6478
 QS5  CAA   C  CH3   0  -0.436  -2.2563  -5.4686  -0.2078
 QS5  CAH   C  CR16  0  -0.365  -2.8049  -2.7510  -0.6638
 QS5  CAG   C  CR16  0  -0.317  -3.1270  -1.4085  -0.8450
 QS5  HAY1  H  HCH3  0   0.264   8.9172   1.9307  -1.0155
 QS5  HAY2  H  HCH3  0   0.263   9.0746   1.5883   0.7056
 QS5  HAY3  H  HCH3  0   0.263  10.1227   0.7703  -0.4540
 QS5  HAW   H  HCR5  0   0.271   9.2299  -1.7989  -0.9017
 QS5  HAV   H  HCR5  0   0.275   6.7265  -2.8861  -0.8962
 QS5  HAR   H  HNH1  0   0.423   4.7694   1.1449   0.0939
 QS5  HBA   H  HCR6  0   0.277   3.3222   2.7599   0.4972
 QS5  HAP   H  HCR6  0   0.288   1.8943  -1.2299  -0.2168
 QS5  HBB   H  HCR6  0   0.264   1.0235   3.5347   0.7400
 QS5  HAO   H  HCR6  0   0.249  -0.3715  -0.4600   0.0337
 QS5  HAK   H  HNH1  0   0.404  -1.8749   0.3307   1.2735
 QS5  HAJ1  H  HCH2  0   0.258  -4.0058   1.1684   1.9414
 QS5  HAJ2  H  HCH2  0   0.260  -3.7532   2.5676   0.9231
 QS5  HBC1  H  HCH2  0   0.241  -2.8079   1.2754  -1.6409
 QS5  HBC2  H  HCH2  0   0.245  -4.2858   0.6140  -2.3087
 QS5  HBG1  H  HCH2  0   0.243  -6.3648   0.2933  -0.6945
 QS5  HBG2  H  HCH2  0   0.241  -6.1921   0.7768   0.9828
 QS5  HBD1  H  HCH2  0   0.204  -3.9118   3.4071  -1.1350
 QS5  HBD2  H  HCH2  0   0.239  -4.1535   2.9759  -2.8237
 QS5  HBF1  H  HCH2  0   0.201  -5.8487   3.1186   0.3571
 QS5  HBF2  H  HCH2  0   0.241  -7.3265   2.5057  -0.3768
 QS5  HAE   H  HCR6  0   0.249  -5.2374  -1.0004   1.7482
 QS5  HAG   H  HCR6  0   0.259  -2.6610  -0.8953  -1.6753
 QS5  HAD   H  HCR6  0   0.260  -4.6965  -3.3489   2.0731
 QS5  HAH   H  HCR6  0   0.277  -2.1113  -3.2151  -1.3521
 QS5  HAA1  H  HCH3  0   0.228  -2.6227  -5.4919  -1.2378
 QS5  HAA2  H  HCH3  0   0.228  -1.2489  -5.0437  -0.2034
 QS5  HAA3  H  HCH3  0   0.259  -2.2076  -6.4872   0.1693

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
 QS5  CAY  CAX   single    1.479  0.020  1.479
 QS5  CAX  OAZ   aromatic  1.347  0.020  1.347
 QS5  CAX  CAW   aromatic  1.361  0.020  1.361
 QS5  OAZ  CAU   aromatic  1.355  0.020  1.355
 QS5  CAW  CAV   aromatic  1.419  0.020  1.419
 QS5  CAV  CAU   aromatic  1.359  0.020  1.359
 QS5  CAU  CAS   single    1.464  0.020  1.464
 QS5  CAS  OAT   double    1.220  0.020  1.220
 QS5  CAS  NAR   single    1.361  0.020  1.361
 QS5  NAR  CAQ   single    1.391  0.020  1.391
 QS5  CAQ  CBA   aromatic  1.400  0.020  1.400
 QS5  CAQ  CAP   aromatic  1.396  0.020  1.396
 QS5  CBA  CBB   aromatic  1.379  0.020  1.379
 QS5  CBB  CAN   aromatic  1.394  0.020  1.394
 QS5  CAP  CAO   aromatic  1.386  0.020  1.386
 QS5  CAO  CAN   aromatic  1.391  0.020  1.391
 QS5  CAN  CAL   single    1.491  0.020  1.491
 QS5  CAL  OAM   double    1.225  0.020  1.225
 QS5  CAL  NAK   single    1.345  0.020  1.345
 QS5  NAK  CAJ   single    1.442  0.020  1.442
 QS5  CAJ  CAI   single    1.548  0.020  1.548
 QS5  CAI  CBC   single    1.535  0.020  1.535
 QS5  CAI  CBG   single    1.540  0.020  1.540
 QS5  CAI  CAF   single    1.524  0.020  1.524
 QS5  CBC  CBD   single    1.520  0.020  1.520
 QS5  CBD  OBE   single    1.411  0.020  1.411
 QS5  OBE  CBF   single    1.409  0.020  1.409
 QS5  CBF  CBG   single    1.522  0.020  1.522
 QS5  CAF  CAE   aromatic  1.399  0.020  1.399
 QS5  CAF  CAG   aromatic  1.389  0.020  1.389
 QS5  CAE  CAD   aromatic  1.381  0.020  1.381
 QS5  CAD  CAC   aromatic  1.396  0.020  1.396
 QS5  CAC  OAB   single    1.347  0.020  1.347
 QS5  CAC  CAH   aromatic  1.390  0.020  1.390
 QS5  OAB  CAA   single    1.413  0.020  1.413
 QS5  CAH  CAG   aromatic  1.392  0.020  1.392
 QS5  CAY  HAY1  single    0.970  0.020  1.090
 QS5  CAY  HAY2  single    0.970  0.020  1.090
 QS5  CAY  HAY3  single    0.970  0.020  1.090
 QS5  CAW  HAW   single    0.930  0.020  1.080
 QS5  CAV  HAV   single    0.930  0.020  1.080
 QS5  NAR  HAR   single    0.860  0.020  1.020
 QS5  CBA  HBA   single    0.930  0.020  1.080
 QS5  CAP  HAP   single    0.930  0.020  1.080
 QS5  CBB  HBB   single    0.930  0.020  1.080
 QS5  CAO  HAO   single    0.930  0.020  1.080
 QS5  NAK  HAK   single    0.860  0.020  1.020
 QS5  CAJ  HAJ1  single    0.970  0.020  1.090
 QS5  CAJ  HAJ2  single    0.970  0.020  1.090
 QS5  CBC  HBC1  single    0.970  0.020  1.090
 QS5  CBC  HBC2  single    0.970  0.020  1.090
 QS5  CBG  HBG1  single    0.970  0.020  1.090
 QS5  CBG  HBG2  single    0.970  0.020  1.090
 QS5  CBD  HBD1  single    0.970  0.020  1.090
 QS5  CBD  HBD2  single    0.970  0.020  1.090
 QS5  CBF  HBF1  single    0.970  0.020  1.090
 QS5  CBF  HBF2  single    0.970  0.020  1.090
 QS5  CAE  HAE   single    0.930  0.020  1.080
 QS5  CAG  HAG   single    0.930  0.020  1.080
 QS5  CAD  HAD   single    0.930  0.020  1.080
 QS5  CAH  HAH   single    0.930  0.020  1.080
 QS5  CAA  HAA1  single    0.970  0.020  1.090
 QS5  CAA  HAA2  single    0.970  0.020  1.090
 QS5  CAA  HAA3  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
 QS5  HAY3  CAY  HAY2  108.13  3.000
 QS5  HAY3  CAY  HAY1  108.21  3.000
 QS5  HAY2  CAY  HAY1  107.67  3.000
 QS5  HAY3  CAY  CAX   109.62  3.000
 QS5  HAY2  CAY  CAX   111.62  3.000
 QS5  HAY1  CAY  CAX   111.46  3.000
 QS5  CAW   CAX  OAZ   109.51  3.000
 QS5  CAW   CAX  CAY   132.70  3.000
 QS5  OAZ   CAX  CAY   117.79  3.000
 QS5  CAU   OAZ  CAX   108.01  3.000
 QS5  HAW   CAW  CAV   127.39  3.000
 QS5  HAW   CAW  CAX   125.96  3.000
 QS5  CAV   CAW  CAX   106.65  3.000
 QS5  HAV   CAV  CAU   126.43  3.000
 QS5  HAV   CAV  CAW   127.48  3.000
 QS5  CAU   CAV  CAW   106.09  3.000
 QS5  CAS   CAU  CAV   130.05  3.000
 QS5  CAS   CAU  OAZ   120.20  3.000
 QS5  CAV   CAU  OAZ   109.75  3.000
 QS5  NAR   CAS  OAT   124.77  3.000
 QS5  NAR   CAS  CAU   115.02  3.000
 QS5  OAT   CAS  CAU   120.21  3.000
 QS5  HAR   NAR  CAQ   114.37  3.000
 QS5  HAR   NAR  CAS   116.67  3.000
 QS5  CAQ   NAR  CAS   128.95  3.000
 QS5  CAP   CAQ  CBA   118.75  3.000
 QS5  CAP   CAQ  NAR   124.78  3.000
 QS5  CBA   CAQ  NAR   116.46  3.000
 QS5  HBA   CBA  CBB   119.40  3.000
 QS5  HBA   CBA  CAQ   119.72  3.000
 QS5  CBB   CBA  CAQ   120.88  3.000
 QS5  HBB   CBB  CAN   120.04  3.000
 QS5  HBB   CBB  CBA   119.17  3.000
 QS5  CAN   CBB  CBA   120.78  3.000
 QS5  HAP   CAP  CAO   119.07  3.000
 QS5  HAP   CAP  CAQ   121.27  3.000
 QS5  CAO   CAP  CAQ   119.66  3.000
 QS5  HAO   CAO  CAN   120.91  3.000
 QS5  HAO   CAO  CAP   117.26  3.000
 QS5  CAN   CAO  CAP   121.80  3.000
 QS5  CAL   CAN  CAO   123.05  3.000
 QS5  CAL   CAN  CBB   118.75  3.000
 QS5  CAO   CAN  CBB   118.12  3.000
 QS5  NAK   CAL  OAM   123.36  3.000
 QS5  NAK   CAL  CAN   115.80  3.000
 QS5  OAM   CAL  CAN   120.83  3.000
 QS5  HAK   NAK  CAJ   116.62  3.000
 QS5  HAK   NAK  CAL   118.72  3.000
 QS5  CAJ   NAK  CAL   124.58  3.000
 QS5  HAJ2  CAJ  HAJ1  106.62  3.000
 QS5  HAJ2  CAJ  CAI   111.63  3.000
 QS5  HAJ1  CAJ  CAI   109.03  3.000
 QS5  HAJ2  CAJ  NAK   108.19  3.000
 QS5  HAJ1  CAJ  NAK   108.72  3.000
 QS5  CAI   CAJ  NAK   112.45  3.000
 QS5  CAF   CAI  CBG   110.47  3.000
 QS5  CAF   CAI  CBC   111.69  3.000
 QS5  CBG   CAI  CBC   107.18  3.000
 QS5  CAF   CAI  CAJ   107.36  3.000
 QS5  CBG   CAI  CAJ   109.12  3.000
 QS5  CBC   CAI  CAJ   111.02  3.000
 QS5  HBC2  CBC  HBC1  106.39  3.000
 QS5  HBC2  CBC  CBD   108.48  3.000
 QS5  HBC1  CBC  CBD   108.53  3.000
 QS5  HBC2  CBC  CAI   108.87  3.000
 QS5  HBC1  CBC  CAI   111.54  3.000
 QS5  CBD   CBC  CAI   112.78  3.000
 QS5  HBD2  CBD  HBD1  106.93  3.000
 QS5  HBD2  CBD  OBE   106.95  3.000
 QS5  HBD1  CBD  OBE   110.58  3.000
 QS5  HBD2  CBD  CBC   109.61  3.000
 QS5  HBD1  CBD  CBC   110.51  3.000
 QS5  OBE   CBD  CBC   112.05  3.000
 QS5  CBF   OBE  CBD   111.58  3.000
 QS5  HBF2  CBF  HBF1  106.92  3.000
 QS5  HBF2  CBF  CBG   109.76  3.000
 QS5  HBF1  CBF  CBG   110.43  3.000
 QS5  HBF2  CBF  OBE   107.10  3.000
 QS5  HBF1  CBF  OBE   110.33  3.000
 QS5  CBG   CBF  OBE   112.11  3.000
 QS5  HBG2  CBG  HBG1  106.68  3.000
 QS5  HBG2  CBG  CBF   108.35  3.000
 QS5  HBG1  CBG  CBF   109.04  3.000
 QS5  HBG2  CBG  CAI   111.24  3.000
 QS5  HBG1  CBG  CAI   108.69  3.000
 QS5  CBF   CBG  CAI   112.65  3.000
 QS5  CAG   CAF  CAE   116.78  3.000
 QS5  CAG   CAF  CAI   122.79  3.000
 QS5  CAE   CAF  CAI   120.35  3.000
 QS5  HAE   CAE  CAD   117.84  3.000
 QS5  HAE   CAE  CAF   120.22  3.000
 QS5  CAD   CAE  CAF   121.94  3.000
 QS5  HAD   CAD  CAC   119.51  3.000
 QS5  HAD   CAD  CAE   120.18  3.000
 QS5  CAC   CAD  CAE   120.31  3.000
 QS5  CAH   CAC  OAB   124.64  3.000
 QS5  CAH   CAC  CAD   118.84  3.000
 QS5  OAB   CAC  CAD   116.52  3.000
 QS5  CAA   OAB  CAC   118.34  3.000
 QS5  HAA3  CAA  HAA2  108.75  3.000
 QS5  HAA3  CAA  HAA1  108.77  3.000
 QS5  HAA2  CAA  HAA1  108.71  3.000
 QS5  HAA3  CAA  OAB   106.60  3.000
 QS5  HAA2  CAA  OAB   111.98  3.000
 QS5  HAA1  CAA  OAB   111.92  3.000
 QS5  HAH   CAH  CAG   118.63  3.000
 QS5  HAH   CAH  CAC   121.50  3.000
 QS5  CAG   CAH  CAC   119.87  3.000
 QS5  HAG   CAG  CAH   117.24  3.000
 QS5  HAG   CAG  CAF   120.51  3.000
 QS5  CAH   CAG  CAF   122.26  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
 QS5  CONST_01  CAV   CAU  OAZ  CAX    0.00   0.0  0
 QS5  CONST_02  CAU   CAV  CAW  CAX    0.00   0.0  0
 QS5  CONST_03  CAV   CAW  CAX  OAZ    0.00   0.0  0
 QS5  CONST_04  CAW   CAV  CAU  OAZ    0.00   0.0  0
 QS5  CONST_05  CAU   OAZ  CAX  CAW    0.00   0.0  0
 QS5  CONST_06  CAN   CBB  CBA  CAQ    0.00   0.0  0
 QS5  CONST_07  CAN   CAO  CAP  CAQ    0.00   0.0  0
 QS5  CONST_08  CAO   CAP  CAQ  CBA    0.00   0.0  0
 QS5  CONST_09  CAO   CAN  CBB  CBA    0.00   0.0  0
 QS5  CONST_10  CAP   CAQ  CBA  CBB    0.00   0.0  0
 QS5  CONST_11  CAP   CAO  CAN  CBB    0.00   0.0  0
 QS5  CONST_12  CAC   CAD  CAE  CAF    0.00   0.0  0
 QS5  CONST_13  CAC   CAH  CAG  CAF    0.00   0.0  0
 QS5  CONST_14  CAH   CAG  CAF  CAE    0.00   0.0  0
 QS5  CONST_15  CAH   CAC  CAD  CAE    0.00   0.0  0
 QS5  CONST_16  CAG   CAF  CAE  CAD    0.00   0.0  0
 QS5  CONST_17  CAG   CAH  CAC  CAD    0.00   0.0  0
 QS5  CONST_18  CAD   CAE  CAF  CAI  180.00   0.0  0
 QS5  CONST_19  CAH   CAG  CAF  CAI  180.00   0.0  0
 QS5  CONST_20  CAU   OAZ  CAX  CAY  180.00   0.0  0
 QS5  CONST_21  CAV   CAW  CAX  CAY  180.00   0.0  0
 QS5  CONST_22  CAS   CAU  OAZ  CAX  180.00   0.0  0
 QS5  CONST_23  CAS   CAU  CAV  CAW  180.00   0.0  0
 QS5  CONST_24  CBB   CBA  CAQ  NAR  180.00   0.0  0
 QS5  CONST_25  CAO   CAP  CAQ  NAR  180.00   0.0  0
 QS5  CONST_26  CAL   CAN  CBB  CBA  180.00   0.0  0
 QS5  CONST_27  CAL   CAN  CAO  CAP  180.00   0.0  0
 QS5  CONST_28  OAB   CAC  CAD  CAE  180.00   0.0  0
 QS5  CONST_29  CAG   CAH  CAC  OAB  180.00   0.0  0
 QS5  CONST_30  HAV   CAV  CAW  CAX  180.00   0.0  0
 QS5  CONST_31  HAW   CAW  CAX  OAZ  180.00   0.0  0
 QS5  CONST_32  HBB   CBB  CBA  CAQ  180.00   0.0  0
 QS5  CONST_33  HAO   CAO  CAP  CAQ  180.00   0.0  0
 QS5  CONST_34  HAP   CAP  CAQ  CBA  180.00   0.0  0
 QS5  CONST_35  HBA   CBA  CAQ  CAP  180.00   0.0  0
 QS5  CONST_36  HAE   CAE  CAF  CAI    0.00   0.0  0
 QS5  CONST_37  HAG   CAG  CAF  CAI    0.00   0.0  0
 QS5  CONST_38  HAD   CAD  CAE  CAF  180.00   0.0  0
 QS5  CONST_39  HAH   CAH  CAG  CAF  180.00   0.0  0
 QS5  CONST_40  CAQ   NAR  CAS  CAU  180.00   0.0  0
 QS5  CONST_41  CBA   CAQ  NAR  CAS  180.00   0.0  0
 QS5  CONST_42  CAP   CAQ  NAR  CAS    0.00   0.0  0
 QS5  CONST_43  HAR   NAR  CAQ  CBA    0.00   0.0  0
 QS5  CONST_44  CAQ   NAR  CAS  OAT    0.00   0.0  0
 QS5  CONST_45  CAJ   NAK  CAL  CAN  180.00   0.0  0
 QS5  CONST_46  HAK   NAK  CAL  CAN    0.00   0.0  0
 QS5  CONST_47  CAJ   NAK  CAL  OAM    0.00   0.0  0
 QS5  Var_01    OBE   CBD  CBC  CAI  -55.89  30.0  1
 QS5  Var_02    OBE   CBF  CBG  CAI   55.64  30.0  1
 QS5  Var_03    CBG   CBF  OBE  CBD  -59.52  30.0  1
 QS5  Var_04    OAT   CAS  CAU  OAZ  179.90  30.0  2
 QS5  Var_05    OAM   CAL  CAN  CBB   25.30  30.0  2
 QS5  Var_06    CAH   CAC  OAB  CAA   -0.74  30.0  3
 QS5  Var_07    HAY1  CAY  CAX  OAZ  -60.35  30.0  2
 QS5  Var_08    CAI   CAJ  NAK  CAL  104.77  30.0  3
 QS5  Var_09    HAA1  CAA  OAB  CAC  -60.77  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
 QS5  chir_01  CAI  CBC  CBG  CAF  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
 QS5  plan-1  CAY  0.020
 QS5  plan-1  CAX  0.020
 QS5  plan-1  OAZ  0.020
 QS5  plan-1  CAW  0.020
 QS5  plan-1  CAV  0.020
 QS5  plan-1  CAU  0.020
 QS5  plan-1  CAS  0.020
 QS5  plan-1  HAW  0.020
 QS5  plan-1  HAV  0.020
 QS5  plan-2  NAR  0.020
 QS5  plan-2  CAQ  0.020
 QS5  plan-2  CBA  0.020
 QS5  plan-2  CBB  0.020
 QS5  plan-2  CAP  0.020
 QS5  plan-2  CAO  0.020
 QS5  plan-2  CAN  0.020
 QS5  plan-2  CAL  0.020
 QS5  plan-2  HBA  0.020
 QS5  plan-2  HAP  0.020
 QS5  plan-2  HBB  0.020
 QS5  plan-2  HAO  0.020
 QS5  plan-3  CAI  0.020
 QS5  plan-3  CAF  0.020
 QS5  plan-3  CAE  0.020
 QS5  plan-3  CAD  0.020
 QS5  plan-3  CAC  0.020
 QS5  plan-3  OAB  0.020
 QS5  plan-3  CAH  0.020
 QS5  plan-3  CAG  0.020
 QS5  plan-3  HAE  0.020
 QS5  plan-3  HAG  0.020
 QS5  plan-3  HAD  0.020
 QS5  plan-3  HAH  0.020
 QS5  plan-4  CAN  0.020
 QS5  plan-4  CAL  0.020
 QS5  plan-4  OAM  0.020
 QS5  plan-4  NAK  0.020
 QS5  plan-4  CAJ  0.020
 QS5  plan-4  HAK  0.020
 QS5  plan-5  CAU  0.020
 QS5  plan-5  CAS  0.020
 QS5  plan-5  OAT  0.020
 QS5  plan-5  NAR  0.020
 QS5  plan-5  CAQ  0.020
 QS5  plan-5  HAR  0.020

