# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:07:19 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)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
 FS8  FS8  N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide  ligand  66  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FS8
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
 FS8  OAA   O  O     0  -0.453   -6.5905  -1.2924   0.5592
 FS8  OAC   O  OH1   0  -0.667   12.2016   1.8839   0.0196
 FS8  OAD   O  OH1   0  -0.655    9.4317   2.4955   0.0172
 FS8  CAF   C  CR16  0  -0.248  -11.4944  -1.0103  -0.3632
 FS8  CAG   C  CR16  0  -0.242  -10.7753  -1.7663   0.5546
 FS8  CAH   C  CR16  0  -0.240  -10.8507  -0.0340  -1.1109
 FS8  CAI   C  CR16  0  -0.316   -2.8733   2.2194   0.2498
 FS8  CAJ   C  CR16  0  -0.340   -0.4160   0.4027   0.9752
 FS8  CAK   C  CR16  0  -0.264   -9.4173  -1.5485   0.7220
 FS8  CAL   C  CR16  0  -0.290   -9.4939   0.1961  -0.9346
 FS8  CAM   C  CR16  0  -0.407   -3.9268   3.0055   0.6881
 FS8  CAN   C  CR16  0  -0.366    6.7600  -1.5290  -0.9304
 FS8  CAO   C  CR16  0  -0.312    5.6259  -2.2888  -1.1835
 FS8  CAP   C  CR16  0  -0.247    0.8661   0.1288   1.3878
 FS8  CAQ   C  CR16  0  -0.422    0.0454  -0.8263  -1.0302
 FS8  CAR   C  CR16  0  -0.384   -4.4375   0.4944  -0.3695
 FS8  CAS   C  CR16  0  -0.382    5.4978  -0.2609   0.6698
 FS8  CAT   C  CH2   0  -0.162   11.2684   0.9992  -0.5487
 FS8  CAU   C  CH2   0  -0.552    3.1977  -2.8439  -0.8935
 FS8  CAV   C  CH2   0  -0.519    2.1470  -1.9653  -1.5576
 FS8  CAW   C  CH2   0  -0.199    8.9480   0.1459  -0.3708
 FS8  NAX   N  NH1   0  -0.757   -6.8363   0.8787  -0.0541
 FS8  CBA   C  C     0   0.527   -7.3028  -0.3764   0.1926
 FS8  CBB   C  C     0   0.304    3.1455  -0.7056   1.2039
 FS8  CBC   C  CR6   0   0.411   -0.8518  -0.0664  -0.2719
 FS8  CBD   C  CR6   0   0.363   -3.1238   0.9503  -0.2696
 FS8  CBE   C  CR6   0   0.474   -5.2158   2.5319   0.5926
 FS8  CBF   C  CR6   0   0.393    6.6956  -0.4970   0.0009
 FS8  CBG   C  CR6   0  -0.046   -8.7693  -0.5564  -0.0117
 FS8  CBH   C  CR6   0   0.118    4.4162  -2.0470  -0.5486
 FS8  CBI   C  CR6   0   0.139    1.3415  -1.1008  -0.6230
 FS8  CBJ   C  CR6   0   0.226   -5.5017   1.2812   0.0549
 FS8  CBK   C  CR6   0  -0.101    1.7890  -0.5952   0.6149
 FS8  CBL   C  CR6   0  -0.035    4.3623  -1.0128   0.3892
 FS8  CBM   C  CH1   0  -0.042    9.9287   1.1863   0.1460
 FS8  HOAC  H  HOH1  0   0.457   13.0335   1.7808  -0.4506
 FS8  HAF   H  HCR6  0   0.267  -12.5533  -1.1868  -0.4998
 FS8  HAG   H  HCR6  0   0.265  -11.2742  -2.5297   1.1369
 FS8  HAH   H  HCR6  0   0.267  -11.4030   0.5456  -1.8384
 FS8  HAI   H  HCR6  0   0.290   -1.8685   2.6149   0.2924
 FS8  HAJ   H  HCR6  0   0.279   -1.0711   0.9593   1.6295
 FS8  HAK   H  HCR6  0   0.264   -8.8596  -2.1439   1.4328
 FS8  HAL   H  HCR6  0   0.266   -9.0077   0.9459  -1.5463
 FS8  HAM   H  HCR6  0   0.288   -3.7422   3.9911   1.0945
 FS8  HAN   H  HCR6  0   0.283    7.6718  -1.7578  -1.4655
 FS8  HAO   H  HCR6  0   0.257    5.6902  -3.0926  -1.9068
 FS8  HAP   H  HCR6  0   0.263    1.1756   0.5052   2.3527
 FS8  HAQ   H  HCR6  0   0.262   -0.2937  -1.2305  -1.9780
 FS8  HAR   H  HCR6  0   0.289   -4.6256  -0.4795  -0.7979
 FS8  HAS   H  HCR6  0   0.264    5.4592   0.5326   1.4055
 FS8  HAT   H  HCH2  0   0.197   11.1408   1.1801  -1.6262
 FS8  HATA  H  HCH2  0   0.203   11.5814  -0.0473  -0.4388
 FS8  HAU   H  HCH2  0   0.255    2.7747  -3.3318  -0.0101
 FS8  HAUA  H  HCH2  0   0.267    3.4744  -3.6439  -1.5814
 FS8  HAV   H  HCH2  0   0.264    2.6315  -1.3327  -2.3087
 FS8  HAVA  H  HCH2  0   0.264    1.4491  -2.5978  -2.1084
 FS8  HAW   H  HCH2  0   0.231    9.3569  -0.8579  -0.2104
 FS8  HAWA  H  HCH2  0   0.226    8.7930   0.2723  -1.4509
 FS8  HNAX  H  HNH1  0   0.420   -7.5189   1.6134  -0.1593
 FS8  HNAY  H  HNH1  0   0.408   -2.3678  -0.4478  -1.5509
 FS8  HBM   H  HCH1  0   0.240   10.0697   1.0242   1.2200
 FS8  FAE   F  F     0  -0.311   -6.2374   3.2981   1.0124
 FS8  NAY   N  NH1   0  -0.802   -2.1100   0.1332  -0.7685
 FS8  OAB   O  O     0  -0.405    3.3169  -0.4410   2.3827
 FS8  OAZ   O  O2    0  -0.472    7.7286   0.3060   0.3248
 FS8  HOAD  H  HOH1  0   0.445    9.3384   2.7000  -0.9198

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
 FS8  OAA  CBA   double    1.217  0.020  1.217
 FS8  OAB  CBB   double    1.220  0.020  1.220
 FS8  OAC  CAT   single    1.406  0.020  1.406
 FS8  OAD  CBM   single    1.406  0.020  1.406
 FS8  FAE  CBE   single    1.344  0.020  1.344
 FS8  CAF  CAG   aromatic  1.390  0.020  1.390
 FS8  CAF  CAH   aromatic  1.388  0.020  1.388
 FS8  CAG  CAK   aromatic  1.386  0.020  1.386
 FS8  CAH  CAL   aromatic  1.387  0.020  1.387
 FS8  CAI  CAM   aromatic  1.386  0.020  1.386
 FS8  CAI  CBD   aromatic  1.394  0.020  1.394
 FS8  CAJ  CAP   aromatic  1.374  0.020  1.374
 FS8  CAJ  CBC   aromatic  1.402  0.020  1.402
 FS8  CAK  CBG   aromatic  1.394  0.020  1.394
 FS8  CAL  CBG   aromatic  1.394  0.020  1.394
 FS8  CAM  CBE   aromatic  1.377  0.020  1.377
 FS8  CAN  CAO   aromatic  1.388  0.020  1.388
 FS8  CAN  CBF   aromatic  1.392  0.020  1.392
 FS8  CAO  CBH   aromatic  1.387  0.020  1.387
 FS8  CAP  CBK   aromatic  1.405  0.020  1.405
 FS8  CAQ  CBC   aromatic  1.399  0.020  1.399
 FS8  CAQ  CBI   aromatic  1.386  0.020  1.386
 FS8  CAR  CBD   aromatic  1.394  0.020  1.394
 FS8  CAR  CBJ   aromatic  1.390  0.020  1.390
 FS8  CAS  CBF   aromatic  1.392  0.020  1.392
 FS8  CAS  CBL   aromatic  1.391  0.020  1.391
 FS8  CAT  CBM   single    1.521  0.020  1.521
 FS8  CAU  CAV   single    1.522  0.020  1.522
 FS8  CAU  CBH   single    1.496  0.020  1.496
 FS8  CAV  CBI   single    1.507  0.020  1.507
 FS8  CAW  OAZ   single    1.413  0.020  1.413
 FS8  CAW  CBM   single    1.520  0.020  1.520
 FS8  NAX  CBA   single    1.362  0.020  1.362
 FS8  NAX  CBJ   single    1.398  0.020  1.398
 FS8  NAY  CBC   single    1.367  0.020  1.367
 FS8  NAY  CBD   single    1.394  0.020  1.394
 FS8  OAZ  CBF   single    1.348  0.020  1.348
 FS8  CBA  CBG   single    1.492  0.020  1.492
 FS8  CBB  CBK   single    1.483  0.020  1.483
 FS8  CBB  CBL   single    1.496  0.020  1.496
 FS8  CBE  CBJ   aromatic  1.391  0.020  1.391
 FS8  CBH  CBL   aromatic  1.397  0.020  1.397
 FS8  CBI  CBK   aromatic  1.410  0.020  1.410
 FS8  OAC  HOAC  single    0.850  0.020  0.980
 FS8  OAD  HOAD  single    0.850  0.020  0.980
 FS8  CAF  HAF   single    0.930  0.020  1.080
 FS8  CAG  HAG   single    0.930  0.020  1.080
 FS8  CAH  HAH   single    0.930  0.020  1.080
 FS8  CAI  HAI   single    0.930  0.020  1.080
 FS8  CAJ  HAJ   single    0.930  0.020  1.080
 FS8  CAK  HAK   single    0.930  0.020  1.080
 FS8  CAL  HAL   single    0.930  0.020  1.080
 FS8  CAM  HAM   single    0.930  0.020  1.080
 FS8  CAN  HAN   single    0.930  0.020  1.080
 FS8  CAO  HAO   single    0.930  0.020  1.080
 FS8  CAP  HAP   single    0.930  0.020  1.080
 FS8  CAQ  HAQ   single    0.930  0.020  1.080
 FS8  CAR  HAR   single    0.930  0.020  1.080
 FS8  CAS  HAS   single    0.930  0.020  1.080
 FS8  CAT  HAT   single    0.970  0.020  1.090
 FS8  CAT  HATA  single    0.970  0.020  1.090
 FS8  CAU  HAU   single    0.970  0.020  1.090
 FS8  CAU  HAUA  single    0.970  0.020  1.090
 FS8  CAV  HAV   single    0.970  0.020  1.090
 FS8  CAV  HAVA  single    0.970  0.020  1.090
 FS8  CAW  HAW   single    0.970  0.020  1.090
 FS8  CAW  HAWA  single    0.970  0.020  1.090
 FS8  NAX  HNAX  single    0.860  0.020  1.020
 FS8  NAY  HNAY  single    0.860  0.020  1.020
 FS8  CBM  HBM   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
 FS8  HOAC  OAC  CAT  108.02  3.000
 FS8  HOAD  OAD  CBM  108.72  3.000
 FS8  HAF   CAF  CAH  120.03  3.000
 FS8  HAF   CAF  CAG  120.07  3.000
 FS8  CAH   CAF  CAG  119.90  3.000
 FS8  HAG   CAG  CAK  119.86  3.000
 FS8  HAG   CAG  CAF  120.05  3.000
 FS8  CAK   CAG  CAF  120.10  3.000
 FS8  HAH   CAH  CAL  119.73  3.000
 FS8  HAH   CAH  CAF  120.16  3.000
 FS8  CAL   CAH  CAF  120.11  3.000
 FS8  HAI   CAI  CBD  120.99  3.000
 FS8  HAI   CAI  CAM  119.14  3.000
 FS8  CBD   CAI  CAM  119.85  3.000
 FS8  HAJ   CAJ  CBC  121.52  3.000
 FS8  HAJ   CAJ  CAP  119.11  3.000
 FS8  CBC   CAJ  CAP  119.36  3.000
 FS8  HAK   CAK  CBG  119.86  3.000
 FS8  HAK   CAK  CAG  119.87  3.000
 FS8  CBG   CAK  CAG  120.26  3.000
 FS8  HAL   CAL  CBG  120.95  3.000
 FS8  HAL   CAL  CAH  118.82  3.000
 FS8  CBG   CAL  CAH  120.20  3.000
 FS8  HAM   CAM  CBE  119.95  3.000
 FS8  HAM   CAM  CAI  120.39  3.000
 FS8  CBE   CAM  CAI  119.66  3.000
 FS8  HAN   CAN  CBF  121.80  3.000
 FS8  HAN   CAN  CAO  118.86  3.000
 FS8  CBF   CAN  CAO  119.35  3.000
 FS8  HAO   CAO  CBH  119.13  3.000
 FS8  HAO   CAO  CAN  118.64  3.000
 FS8  CBH   CAO  CAN  122.24  3.000
 FS8  HAP   CAP  CBK  118.85  3.000
 FS8  HAP   CAP  CAJ  117.75  3.000
 FS8  CBK   CAP  CAJ  123.39  3.000
 FS8  HAQ   CAQ  CBI  118.38  3.000
 FS8  HAQ   CAQ  CBC  118.39  3.000
 FS8  CBI   CAQ  CBC  123.23  3.000
 FS8  HAR   CAR  CBJ  119.87  3.000
 FS8  HAR   CAR  CBD  119.15  3.000
 FS8  CBJ   CAR  CBD  120.97  3.000
 FS8  HAS   CAS  CBL  120.28  3.000
 FS8  HAS   CAS  CBF  118.78  3.000
 FS8  CBL   CAS  CBF  120.93  3.000
 FS8  HATA  CAT  HAT  106.73  3.000
 FS8  HATA  CAT  CBM  108.83  3.000
 FS8  HAT   CAT  CBM  108.97  3.000
 FS8  HATA  CAT  OAC  111.73  3.000
 FS8  HAT   CAT  OAC  111.68  3.000
 FS8  CBM   CAT  OAC  108.83  3.000
 FS8  HAUA  CAU  HAU  106.27  3.000
 FS8  HAUA  CAU  CBH  109.23  3.000
 FS8  HAU   CAU  CBH  111.48  3.000
 FS8  HAUA  CAU  CAV  108.86  3.000
 FS8  HAU   CAU  CAV  110.05  3.000
 FS8  CBH   CAU  CAV  110.81  3.000
 FS8  HAVA  CAV  HAV  105.76  3.000
 FS8  HAVA  CAV  CBI  107.69  3.000
 FS8  HAV   CAV  CBI  109.30  3.000
 FS8  HAVA  CAV  CAU  109.09  3.000
 FS8  HAV   CAV  CAU  109.11  3.000
 FS8  CBI   CAV  CAU  115.44  3.000
 FS8  HAWA  CAW  HAW  107.58  3.000
 FS8  HAWA  CAW  CBM  110.27  3.000
 FS8  HAW   CAW  CBM  109.66  3.000
 FS8  HAWA  CAW  OAZ  110.44  3.000
 FS8  HAW   CAW  OAZ  110.72  3.000
 FS8  CBM   CAW  OAZ  108.17  3.000
 FS8  HNAX  NAX  CBJ  116.39  3.000
 FS8  HNAX  NAX  CBA  117.30  3.000
 FS8  CBJ   NAX  CBA  125.33  3.000
 FS8  CBG   CBA  NAX  115.04  3.000
 FS8  CBG   CBA  OAA  121.73  3.000
 FS8  NAX   CBA  OAA  123.23  3.000
 FS8  CBL   CBB  CBK  122.88  3.000
 FS8  CBL   CBB  OAB  117.15  3.000
 FS8  CBK   CBB  OAB  119.74  3.000
 FS8  NAY   CBC  CAQ  118.20  3.000
 FS8  NAY   CBC  CAJ  124.07  3.000
 FS8  CAQ   CBC  CAJ  117.68  3.000
 FS8  NAY   CBD  CAR  117.90  3.000
 FS8  NAY   CBD  CAI  122.42  3.000
 FS8  CAR   CBD  CAI  119.59  3.000
 FS8  CBJ   CBE  CAM  121.91  3.000
 FS8  CBJ   CBE  FAE  118.49  3.000
 FS8  CAM   CBE  FAE  119.59  3.000
 FS8  OAZ   CBF  CAS  116.29  3.000
 FS8  OAZ   CBF  CAN  124.55  3.000
 FS8  CAS   CBF  CAN  119.15  3.000
 FS8  CBA   CBG  CAL  122.46  3.000
 FS8  CBA   CBG  CAK  118.09  3.000
 FS8  CAL   CBG  CAK  119.42  3.000
 FS8  CBL   CBH  CAU  121.16  3.000
 FS8  CBL   CBH  CAO  118.03  3.000
 FS8  CAU   CBH  CAO  120.78  3.000
 FS8  CBK   CBI  CAV  125.50  3.000
 FS8  CBK   CBI  CAQ  118.93  3.000
 FS8  CAV   CBI  CAQ  115.56  3.000
 FS8  CBE   CBJ  NAX  119.02  3.000
 FS8  CBE   CBJ  CAR  118.01  3.000
 FS8  NAX   CBJ  CAR  122.96  3.000
 FS8  CBI   CBK  CBB  127.75  3.000
 FS8  CBI   CBK  CAP  117.35  3.000
 FS8  CBB   CBK  CAP  114.88  3.000
 FS8  CBH   CBL  CBB  123.29  3.000
 FS8  CBH   CBL  CAS  120.28  3.000
 FS8  CBB   CBL  CAS  116.31  3.000
 FS8  HBM   CBM  CAW  108.37  3.000
 FS8  HBM   CBM  CAT  108.44  3.000
 FS8  CAW   CBM  CAT  109.20  3.000
 FS8  HBM   CBM  OAD  105.85  3.000
 FS8  CAW   CBM  OAD  112.21  3.000
 FS8  CAT   CBM  OAD  112.58  3.000
 FS8  HNAY  NAY  CBD  115.44  3.000
 FS8  HNAY  NAY  CBC  115.66  3.000
 FS8  CBD   NAY  CBC  128.66  3.000
 FS8  CBF   OAZ  CAW  118.40  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
 FS8  CONST_01  CBG  CAK  CAG  CAF    0.00   0.0  0
 FS8  CONST_02  CBG  CAL  CAH  CAF    0.00   0.0  0
 FS8  CONST_03  CAL  CAH  CAF  CAG    0.00   0.0  0
 FS8  CONST_04  CAL  CBG  CAK  CAG    0.00   0.0  0
 FS8  CONST_05  CAK  CAG  CAF  CAH    0.00   0.0  0
 FS8  CONST_06  CAK  CBG  CAL  CAH    0.00   0.0  0
 FS8  CONST_07  CBJ  CBE  CAM  CAI    0.00   0.0  0
 FS8  CONST_08  CBJ  CAR  CBD  CAI    0.00   0.0  0
 FS8  CONST_09  CBI  CAQ  CBC  CAJ    0.00   0.0  0
 FS8  CONST_10  CAR  CBD  CAI  CAM    0.00   0.0  0
 FS8  CONST_11  CAR  CBJ  CBE  CAM    0.00   0.0  0
 FS8  CONST_12  CBL  CAS  CBF  CAN    0.00   0.0  0
 FS8  CONST_13  CAS  CBF  CAN  CAO    0.00   0.0  0
 FS8  CONST_14  CAQ  CBC  CAJ  CAP    0.00   0.0  0
 FS8  CONST_15  CBK  CAP  CAJ  CBC    0.00   0.0  0
 FS8  CONST_16  CBE  CAM  CAI  CBD    0.00   0.0  0
 FS8  CONST_17  CBE  CBJ  CAR  CBD    0.00   0.0  0
 FS8  CONST_18  CBH  CAO  CAN  CBF    0.00   0.0  0
 FS8  CONST_19  CAI  CAM  CBE  FAE  180.00   0.0  0
 FS8  CONST_20  CAR  CBJ  CBE  FAE  180.00   0.0  0
 FS8  CONST_21  CBA  CBG  CAK  CAG  180.00   0.0  0
 FS8  CONST_22  CBA  CBG  CAL  CAH  180.00   0.0  0
 FS8  CONST_23  NAY  CBD  CAI  CAM  180.00   0.0  0
 FS8  CONST_24  NAX  CBJ  CBE  CAM  180.00   0.0  0
 FS8  CONST_25  OAZ  CBF  CAN  CAO  180.00   0.0  0
 FS8  CONST_26  NAY  CBC  CAJ  CAP  180.00   0.0  0
 FS8  CONST_27  CBD  CAR  CBJ  NAX  180.00   0.0  0
 FS8  CONST_28  CBI  CAQ  CBC  NAY  180.00   0.0  0
 FS8  CONST_29  CBJ  CAR  CBD  NAY  180.00   0.0  0
 FS8  CONST_30  CBL  CAS  CBF  OAZ  180.00   0.0  0
 FS8  CONST_31  HAK  CAK  CAG  CAF  180.00   0.0  0
 FS8  CONST_32  HAL  CAL  CAH  CAF  180.00   0.0  0
 FS8  CONST_33  HAH  CAH  CAF  CAG  180.00   0.0  0
 FS8  CONST_34  HAG  CAG  CAF  CAH  180.00   0.0  0
 FS8  CONST_35  HAR  CAR  CBD  CAI  180.00   0.0  0
 FS8  CONST_36  HAQ  CAQ  CBC  CAJ  180.00   0.0  0
 FS8  CONST_37  HAF  CAF  CAG  CAK  180.00   0.0  0
 FS8  CONST_38  HAS  CAS  CBF  CAN  180.00   0.0  0
 FS8  CONST_39  HAJ  CAJ  CBC  CAQ  180.00   0.0  0
 FS8  CONST_40  HAI  CAI  CBD  CAR  180.00   0.0  0
 FS8  CONST_41  HAN  CAN  CBF  CAS  180.00   0.0  0
 FS8  CONST_42  HAP  CAP  CAJ  CBC  180.00   0.0  0
 FS8  CONST_43  HAM  CAM  CAI  CBD  180.00   0.0  0
 FS8  CONST_44  HAO  CAO  CAN  CBF  180.00   0.0  0
 FS8  CONST_45  CBJ  NAX  CBA  CBG  180.00   0.0  0
 FS8  CONST_49  CBJ  NAX  CBA  OAA    0.00   0.0  0
 FS8  Var_01    CBC  NAY  CBD  CAI   40.31  30.0  2
 FS8  Var_02    CBD  NAY  CBC  CAJ    9.28  30.0  1
 FS8  Var_03    CAK  CBG  CBA  OAA   26.76  30.0  2
 FS8  Var_04    CBM  CAW  OAZ  CBF  178.34  30.0  1

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
 FS8  chir_01  CBM  OAD  CAT  CAW  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
 FS8  plan-1  CAF   0.020
 FS8  plan-1  CAG   0.020
 FS8  plan-1  CAH   0.020
 FS8  plan-1  CAK   0.020
 FS8  plan-1  CAL   0.020
 FS8  plan-1  CBA   0.020
 FS8  plan-1  CBG   0.020
 FS8  plan-1  HAF   0.020
 FS8  plan-1  HAG   0.020
 FS8  plan-1  HAH   0.020
 FS8  plan-1  HAK   0.020
 FS8  plan-1  HAL   0.020
 FS8  plan-2  CAI   0.020
 FS8  plan-2  CAM   0.020
 FS8  plan-2  CAR   0.020
 FS8  plan-2  NAX   0.020
 FS8  plan-2  CBD   0.020
 FS8  plan-2  CBE   0.020
 FS8  plan-2  CBJ   0.020
 FS8  plan-2  HAI   0.020
 FS8  plan-2  HAM   0.020
 FS8  plan-2  HAR   0.020
 FS8  plan-2  FAE   0.020
 FS8  plan-2  NAY   0.020
 FS8  plan-3  CAJ   0.020
 FS8  plan-3  CAP   0.020
 FS8  plan-3  CAQ   0.020
 FS8  plan-3  CAV   0.020
 FS8  plan-3  CBB   0.020
 FS8  plan-3  CBC   0.020
 FS8  plan-3  CBI   0.020
 FS8  plan-3  CBK   0.020
 FS8  plan-3  HAJ   0.020
 FS8  plan-3  HAP   0.020
 FS8  plan-3  HAQ   0.020
 FS8  plan-3  NAY   0.020
 FS8  plan-4  CAN   0.020
 FS8  plan-4  CAO   0.020
 FS8  plan-4  CAS   0.020
 FS8  plan-4  CAU   0.020
 FS8  plan-4  CBB   0.020
 FS8  plan-4  CBF   0.020
 FS8  plan-4  CBH   0.020
 FS8  plan-4  CBL   0.020
 FS8  plan-4  HAN   0.020
 FS8  plan-4  HAO   0.020
 FS8  plan-4  HAS   0.020
 FS8  plan-4  OAZ   0.020
 FS8  plan-5  OAA   0.020
 FS8  plan-5  NAX   0.020
 FS8  plan-5  CBA   0.020
 FS8  plan-5  CBG   0.020
 FS8  plan-5  CBJ   0.020
 FS8  plan-5  HNAX  0.020
 FS8  plan-6  CBB   0.020
 FS8  plan-6  CBK   0.020
 FS8  plan-6  CBL   0.020
 FS8  plan-6  OAB   0.020

