# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 04:00:30 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN([C@H](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
#
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
 469  469  2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide  ligand  66  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_469
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
 469  CAC   C   CH3   0  -0.524   7.0529   4.4194  -0.3588
 469  NBG   N   NT    0  -0.429   5.8620   3.5953  -0.3184
 469  CAD   C   CH3   0  -0.523   4.8673   3.9900   0.6571
 469  CAV   C   C     0   0.426   5.6784   2.6229  -1.2157
 469  OAG   O   O     0  -0.485   6.4792   2.2950  -2.0811
 469  CAU   C   C     0   0.205   4.3537   1.8652  -1.1898
 469  OAF   O   O     0  -0.405   3.4203   2.2963  -1.8441
 469  CBB   C   CR5   0  -0.145   4.3283   0.6251  -0.4646
 469  CBC   C   CR56  0   0.124   3.2508  -0.3201  -0.3727
 469  CAP   C   CR16  0  -0.378   1.9650  -0.3983  -0.9027
 469  CAQ   C   CR15  0   0.013   5.3511   0.1204   0.3166
 469  NBJ   N   NR5   0  -0.525   4.9838  -1.0468   0.8714
 469  CAE   C   CH3   0  -0.535   5.7910  -1.8708   1.7432
 469  CBD   C   CR56  0   0.368   3.7036  -1.3500   0.4698
 469  CAO   C   CR16  0  -0.257   2.9255  -2.4522   0.7958
 469  CAY   C   CR6   0  -0.086   1.6611  -2.4986   0.2445
 469  CLA   CL  CL    0  -0.111   0.6447  -3.8486   0.6290
 469  CBA   C   CR6   0  -0.029   1.1675  -1.4866  -0.5908
 469  CAW   C   C     0   0.510  -0.1809  -1.6245  -1.2384
 469  OAH   O   O     0  -0.480  -0.3107  -2.4038  -2.1720
 469  NBI   N   NT    0  -0.440  -1.1726  -0.8533  -0.7609
 469  CBF   C   CH1   0  -0.123  -2.4903  -0.8673  -1.3975
 469  CAS   C   CH2   0  -0.274  -3.5591  -1.0470  -0.3250
 469  CAB   C   CH3   0  -0.657  -2.7099   0.3839  -2.2398
 469  CAT   C   CH2   0  -0.305  -1.0410   0.0918   0.3349
 469  CBE   C   CH1   0  -0.099  -2.1259  -0.1282   1.3838
 469  CAA   C   CH3   0  -0.685  -1.8734  -1.3979   2.1981
 469  NBH   N   NT    0  -0.421  -3.4215  -0.0582   0.7228
 469  CAR   C   CH2   0  -0.325  -4.5472  -0.0327   1.6295
 469  CAZ   C   CR6   0   0.085  -5.7828   0.5409   0.9816
 469  CAM   C   CR16  0  -0.262  -5.7000   1.6709   0.1711
 469  CAK   C   CR16  0  -0.397  -6.8328   2.2251  -0.4050
 469  CAX   C   CR6   0   0.508  -8.0578   1.6325  -0.1593
 469  FAI   F   F     0  -0.319  -9.1600   2.1639  -0.7173
 469  CAL   C   CR16  0  -0.397  -8.1813   0.5105   0.6341
 469  CAN   C   CR16  0  -0.299  -7.0317  -0.0303   1.1976
 469  HAC   H   HCH3  0   0.262   7.8075   3.9684  -0.9949
 469  HACA  H   HCH3  0   0.249   6.8188   5.4157  -0.7391
 469  HACB  H   HCH3  0   0.250   7.4580   4.5229   0.6475
 469  HAD   H   HCH3  0   0.254   4.4290   4.9553   0.3979
 469  HADA  H   HCH3  0   0.263   4.0663   3.2608   0.7420
 469  HADB  H   HCH3  0   0.255   5.3361   4.0774   1.6369
 469  HAP   H   HCR6  0   0.265   1.5835   0.3839  -1.5452
 469  HAQ   H   HCR5  0   0.318   6.3300   0.5317   0.5136
 469  HAE   H   HCH3  0   0.269   5.2750  -2.0412   2.6861
 469  HAEA  H   HCH3  0   0.270   6.0036  -2.8293   1.2731
 469  HAEB  H   HCH3  0   0.277   6.7285  -1.3625   1.9461
 469  HAO   H   HCR6  0   0.300   3.2819  -3.2412   1.4444
 469  HBF   H   HCH1  0   0.267  -2.5297  -1.7383  -2.0488
 469  HAS   H   HCH2  0   0.250  -4.5373  -0.9337  -0.7967
 469  HASA  H   HCH2  0   0.218  -3.5172  -2.0777   0.0617
 469  HAB   H   HCH3  0   0.236  -1.9186   0.4991  -2.9811
 469  HABA  H   HCH3  0   0.236  -3.6583   0.3083  -2.7726
 469  HABB  H   HCH3  0   0.233  -2.7480   1.2860  -1.6302
 469  HAT   H   HCH2  0   0.273  -0.0637  -0.0060   0.8003
 469  HATA  H   HCH2  0   0.259  -1.1132   1.1121  -0.0524
 469  HBE   H   HCH1  0   0.249  -2.0675   0.7278   2.0639
 469  HAA   H   HCH3  0   0.234  -0.9120  -1.3326   2.7095
 469  HAAA  H   HCH3  0   0.239  -2.6383  -1.5374   2.9626
 469  HAAB  H   HCH3  0   0.224  -1.8483  -2.2948   1.5796
 469  HAR   H   HCH2  0   0.217  -4.7915  -1.0230   2.0458
 469  HARA  H   HCH2  0   0.254  -4.2701   0.5923   2.4848
 469  HAM   H   HCR6  0   0.255  -4.7324   2.1161  -0.0199
 469  HAK   H   HCR6  0   0.275  -6.7646   3.1018  -1.0361
 469  HAL   H   HCR6  0   0.276  -9.1501   0.0592   0.8037
 469  HAN   H   HCR6  0   0.259  -7.1171  -0.9176   1.8135

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
 469  CAC  NBG   single    1.449  0.020  1.449
 469  CAC  HAC   single    0.970  0.020  1.090
 469  CAC  HACA  single    0.970  0.020  1.090
 469  CAC  HACB  single    0.970  0.020  1.090
 469  CAD  NBG   single    1.448  0.020  1.448
 469  NBG  CAV   single    1.336  0.020  1.336
 469  CAD  HAD   single    0.970  0.020  1.090
 469  CAD  HADA  single    0.970  0.020  1.090
 469  CAD  HADB  single    0.970  0.020  1.090
 469  CAV  CAU   single    1.526  0.020  1.526
 469  CAV  OAG   double    1.224  0.020  1.224
 469  OAF  CAU   double    1.219  0.020  1.219
 469  CAU  CBB   single    1.437  0.020  1.437
 469  CBB  CBC   aromatic  1.436  0.020  1.436
 469  CBB  CAQ   aromatic  1.382  0.020  1.382
 469  CAP  CBC   aromatic  1.393  0.020  1.393
 469  CBC  CBD   aromatic  1.406  0.020  1.406
 469  CAP  CBA   aromatic  1.385  0.020  1.385
 469  CAP  HAP   single    0.930  0.020  1.080
 469  CAQ  NBJ   aromatic  1.343  0.020  1.343
 469  CAQ  HAQ   single    0.930  0.020  1.080
 469  CBD  NBJ   aromatic  1.375  0.020  1.375
 469  NBJ  CAE   single    1.446  0.020  1.446
 469  CAE  HAE   single    0.970  0.020  1.090
 469  CAE  HAEA  single    0.970  0.020  1.090
 469  CAE  HAEB  single    0.970  0.020  1.090
 469  CBD  CAO   aromatic  1.388  0.020  1.388
 469  CAY  CAO   aromatic  1.380  0.020  1.380
 469  CAO  HAO   single    0.930  0.020  1.080
 469  CBA  CAY   aromatic  1.402  0.020  1.402
 469  CAY  CLA   single    1.733  0.020  1.733
 469  CAW  CBA   single    1.502  0.020  1.502
 469  OAH  CAW   double    1.223  0.020  1.223
 469  CAW  NBI   single    1.344  0.020  1.344
 469  CBF  NBI   single    1.463  0.020  1.463
 469  NBI  CAT   single    1.453  0.020  1.453
 469  CBF  CAB   single    1.524  0.020  1.524
 469  CBF  CAS   single    1.525  0.020  1.525
 469  CBF  HBF   single    0.970  0.020  1.090
 469  CAS  NBH   single    1.447  0.020  1.447
 469  CAS  HAS   single    0.970  0.020  1.090
 469  CAS  HASA  single    0.970  0.020  1.090
 469  CAB  HAB   single    0.970  0.020  1.090
 469  CAB  HABA  single    0.970  0.020  1.090
 469  CAB  HABB  single    0.970  0.020  1.090
 469  CAT  CBE   single    1.525  0.020  1.525
 469  CAT  HAT   single    0.970  0.020  1.090
 469  CAT  HATA  single    0.970  0.020  1.090
 469  CAA  CBE   single    1.529  0.020  1.529
 469  NBH  CBE   single    1.456  0.020  1.456
 469  CBE  HBE   single    0.970  0.020  1.090
 469  CAA  HAA   single    0.970  0.020  1.090
 469  CAA  HAAA  single    0.970  0.020  1.090
 469  CAA  HAAB  single    0.970  0.020  1.090
 469  NBH  CAR   single    1.446  0.020  1.446
 469  CAZ  CAR   single    1.509  0.020  1.509
 469  CAR  HAR   single    0.970  0.020  1.090
 469  CAR  HARA  single    0.970  0.020  1.090
 469  CAM  CAZ   aromatic  1.393  0.020  1.393
 469  CAZ  CAN   aromatic  1.390  0.020  1.390
 469  CAK  CAM   aromatic  1.386  0.020  1.386
 469  CAM  HAM   single    0.930  0.020  1.080
 469  CAK  CAX   aromatic  1.383  0.020  1.383
 469  CAK  HAK   single    0.930  0.020  1.080
 469  FAI  CAX   single    1.345  0.020  1.345
 469  CAX  CAL   aromatic  1.380  0.020  1.380
 469  CAL  CAN   aromatic  1.390  0.020  1.390
 469  CAL  HAL   single    0.930  0.020  1.080
 469  CAN  HAN   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
 469  HACB  CAC  HACA  108.35  3.000
 469  HACB  CAC  HAC   108.80  3.000
 469  HACA  CAC  HAC   108.92  3.000
 469  HACB  CAC  NBG   109.50  3.000
 469  HACA  CAC  NBG   110.64  3.000
 469  HAC   CAC  NBG   110.58  3.000
 469  CAV   NBG  CAD   123.82  3.000
 469  CAV   NBG  CAC   120.55  3.000
 469  CAD   NBG  CAC   115.36  3.000
 469  HADB  CAD  HADA  107.50  3.000
 469  HADB  CAD  HAD   108.39  3.000
 469  HADA  CAD  HAD   108.42  3.000
 469  HADB  CAD  NBG   109.39  3.000
 469  HADA  CAD  NBG   112.09  3.000
 469  HAD   CAD  NBG   110.92  3.000
 469  CAU   CAV  OAG   116.54  3.000
 469  OAG   CAV  NBG   125.46  3.000
 469  CAU   CAV  NBG   117.99  3.000
 469  CBB   CAU  OAF   124.25  3.000
 469  CBB   CAU  CAV   116.90  3.000
 469  OAF   CAU  CAV   118.69  3.000
 469  CAQ   CBB  CBC   106.18  3.000
 469  CAQ   CBB  CAU   125.96  3.000
 469  CBC   CBB  CAU   127.85  3.000
 469  CBD   CBC  CAP   118.97  3.000
 469  CBD   CBC  CBB   106.19  3.000
 469  CAP   CBC  CBB   134.84  3.000
 469  HAP   CAP  CBA   119.93  3.000
 469  HAP   CAP  CBC   120.72  3.000
 469  CBA   CAP  CBC   119.34  3.000
 469  HAQ   CAQ  NBJ   120.23  3.000
 469  HAQ   CAQ  CBB   129.39  3.000
 469  NBJ   CAQ  CBB   110.38  3.000
 469  CBD   NBJ  CAE   124.75  3.000
 469  CAE   NBJ  CAQ   126.26  3.000
 469  CBD   NBJ  CAQ   108.99  3.000
 469  HAEB  CAE  HAEA  108.93  3.000
 469  HAEB  CAE  HAE   108.71  3.000
 469  HAEA  CAE  HAE   109.20  3.000
 469  HAEB  CAE  NBJ   109.15  3.000
 469  HAEA  CAE  NBJ   110.51  3.000
 469  HAE   CAE  NBJ   110.30  3.000
 469  CAO   CBD  NBJ   128.92  3.000
 469  CAO   CBD  CBC   122.82  3.000
 469  NBJ   CBD  CBC   108.26  3.000
 469  HAO   CAO  CAY   121.12  3.000
 469  HAO   CAO  CBD   122.37  3.000
 469  CAY   CAO  CBD   116.52  3.000
 469  CBA   CAY  CLA   119.21  3.000
 469  CLA   CAY  CAO   118.35  3.000
 469  CBA   CAY  CAO   122.43  3.000
 469  CAW   CBA  CAY   120.44  3.000
 469  CAW   CBA  CAP   119.47  3.000
 469  CAY   CBA  CAP   119.92  3.000
 469  NBI   CAW  OAH   123.95  3.000
 469  NBI   CAW  CBA   117.16  3.000
 469  OAH   CAW  CBA   118.87  3.000
 469  CAT   NBI  CBF   114.57  3.000
 469  CAT   NBI  CAW   125.05  3.000
 469  CBF   NBI  CAW   120.29  3.000
 469  HBF   CBF  CAB   108.73  3.000
 469  HBF   CBF  CAS   107.53  3.000
 469  CAB   CBF  CAS   112.61  3.000
 469  HBF   CBF  NBI   107.49  3.000
 469  CAS   CBF  NBI   109.05  3.000
 469  CAB   CBF  NBI   111.24  3.000
 469  HASA  CAS  HAS   106.43  3.000
 469  HASA  CAS  NBH   112.43  3.000
 469  HAS   CAS  NBH   109.10  3.000
 469  HASA  CAS  CBF   109.30  3.000
 469  HAS   CAS  CBF   108.17  3.000
 469  NBH   CAS  CBF   111.23  3.000
 469  HABB  CAB  HABA  107.48  3.000
 469  HABB  CAB  HAB   108.57  3.000
 469  HABA  CAB  HAB   107.83  3.000
 469  HABB  CAB  CBF   112.06  3.000
 469  HABA  CAB  CBF   109.78  3.000
 469  HAB   CAB  CBF   110.97  3.000
 469  HATA  CAT  HAT   107.15  3.000
 469  HATA  CAT  CBE   109.34  3.000
 469  HAT   CAT  CBE   109.40  3.000
 469  HATA  CAT  NBI   109.49  3.000
 469  HAT   CAT  NBI   110.23  3.000
 469  CBE   CAT  NBI   111.13  3.000
 469  HBE   CBE  NBH   106.97  3.000
 469  HBE   CBE  CAA   108.03  3.000
 469  NBH   CBE  CAA   115.37  3.000
 469  HBE   CBE  CAT   106.06  3.000
 469  NBH   CBE  CAT   108.29  3.000
 469  CAA   CBE  CAT   111.62  3.000
 469  HAAB  CAA  HAAA  107.99  3.000
 469  HAAB  CAA  HAA   107.16  3.000
 469  HAAA  CAA  HAA   107.29  3.000
 469  HAAB  CAA  CBE   112.63  3.000
 469  HAAA  CAA  CBE   111.33  3.000
 469  HAA   CAA  CBE   110.20  3.000
 469  CAR   NBH  CBE   114.14  3.000
 469  CAR   NBH  CAS   113.08  3.000
 469  CBE   NBH  CAS   112.36  3.000
 469  HARA  CAR  HAR   105.91  3.000
 469  HARA  CAR  CAZ   109.01  3.000
 469  HAR   CAR  CAZ   108.81  3.000
 469  HARA  CAR  NBH   107.63  3.000
 469  HAR   CAR  NBH   113.20  3.000
 469  CAZ   CAR  NBH   112.03  3.000
 469  CAN   CAZ  CAM   118.49  3.000
 469  CAN   CAZ  CAR   120.86  3.000
 469  CAM   CAZ  CAR   120.64  3.000
 469  HAM   CAM  CAK   119.53  3.000
 469  HAM   CAM  CAZ   119.31  3.000
 469  CAK   CAM  CAZ   121.16  3.000
 469  HAK   CAK  CAX   120.43  3.000
 469  HAK   CAK  CAM   120.97  3.000
 469  CAX   CAK  CAM   118.60  3.000
 469  CAL   CAX  FAI   119.11  3.000
 469  CAL   CAX  CAK   122.00  3.000
 469  FAI   CAX  CAK   118.88  3.000
 469  HAL   CAL  CAN   120.98  3.000
 469  HAL   CAL  CAX   120.62  3.000
 469  CAN   CAL  CAX   118.40  3.000
 469  HAN   CAN  CAL   118.94  3.000
 469  HAN   CAN  CAZ   119.71  3.000
 469  CAL   CAN  CAZ   121.35  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
 469  CONST_01  CBA  CAP  CBC  CBB   180.00   0.0  0
 469  CONST_02  NBJ  CBD  CBC  CBB     0.00   0.0  0
 469  CONST_03  CAO  CBD  CBC  CBB   180.00   0.0  0
 469  CONST_04  CBD  NBJ  CAQ  CBB     0.00   0.0  0
 469  CONST_05  NBJ  CAQ  CBB  CBC     0.00   0.0  0
 469  CONST_06  CAY  CBA  CAP  CBC     0.00   0.0  0
 469  CONST_07  CAQ  NBJ  CBD  CBC     0.00   0.0  0
 469  CONST_08  CAY  CAO  CBD  CBC     0.00   0.0  0
 469  CONST_09  CAQ  CBB  CBC  CAP   180.00   0.0  0
 469  CONST_10  NBJ  CBD  CBC  CAP   180.00   0.0  0
 469  CONST_11  CAO  CBD  CBC  CAP     0.00   0.0  0
 469  CONST_12  CAO  CAY  CBA  CAP     0.00   0.0  0
 469  CONST_13  CBD  CBC  CBB  CAQ     0.00   0.0  0
 469  CONST_14  CAO  CBD  NBJ  CAQ   180.00   0.0  0
 469  CONST_15  CAY  CAO  CBD  NBJ   180.00   0.0  0
 469  CONST_16  CBA  CAP  CBC  CBD     0.00   0.0  0
 469  CONST_17  CBA  CAY  CAO  CBD     0.00   0.0  0
 469  CONST_18  CAX  CAK  CAM  CAZ     0.00   0.0  0
 469  CONST_19  CAX  CAL  CAN  CAZ     0.00   0.0  0
 469  CONST_20  CAL  CAN  CAZ  CAM     0.00   0.0  0
 469  CONST_21  CAL  CAX  CAK  CAM     0.00   0.0  0
 469  CONST_22  CAN  CAZ  CAM  CAK     0.00   0.0  0
 469  CONST_23  CAN  CAL  CAX  CAK     0.00   0.0  0
 469  CONST_24  CAP  CBC  CBB  CAU     0.00   0.0  0
 469  CONST_25  CBD  CBC  CBB  CAU   180.00   0.0  0
 469  CONST_26  NBJ  CAQ  CBB  CAU   180.00   0.0  0
 469  CONST_27  CAE  NBJ  CAQ  CBB   180.00   0.0  0
 469  CONST_28  CAW  CBA  CAP  CBC   180.00   0.0  0
 469  CONST_29  CAE  NBJ  CBD  CBC   180.00   0.0  0
 469  CONST_30  CLA  CAY  CBA  CAP   180.00   0.0  0
 469  CONST_31  CAO  CBD  NBJ  CAE     0.00   0.0  0
 469  CONST_32  CLA  CAY  CAO  CBD   180.00   0.0  0
 469  CONST_33  CAW  CBA  CAY  CAO   180.00   0.0  0
 469  CONST_34  CAK  CAM  CAZ  CAR   180.00   0.0  0
 469  CONST_35  CAL  CAN  CAZ  CAR   180.00   0.0  0
 469  CONST_36  FAI  CAX  CAK  CAM   180.00   0.0  0
 469  CONST_37  CAN  CAL  CAX  FAI   180.00   0.0  0
 469  CONST_38  CBF  NBI  CAW  CBA   180.00   0.0  0
 469  CONST_39  CAT  NBI  CAW  CBA     0.00   0.0  0
 469  CONST_40  HAP  CAP  CBC  CBB     0.00   0.0  0
 469  CONST_41  HAQ  CAQ  CBB  CBC   180.00   0.0  0
 469  CONST_42  HAO  CAO  CBD  CBC   180.00   0.0  0
 469  CONST_43  HAK  CAK  CAM  CAZ   180.00   0.0  0
 469  CONST_44  HAL  CAL  CAN  CAZ   180.00   0.0  0
 469  CONST_45  HAN  CAN  CAZ  CAM   180.00   0.0  0
 469  CONST_46  HAM  CAM  CAK  CAX   180.00   0.0  0
 469  CONST_47  CBF  NBI  CAW  OAH     0.00   0.0  0
 469  CONST_48  CAT  NBI  CAW  OAH   180.00   0.0  0
 469  CONST_49  CAU  CAV  NBG  CAC   180.00   0.0  0
 469  CONST_50  OAG  CAV  NBG  CAC     0.00   0.0  0
 469  CONST_51  CAU  CAV  NBG  CAD     0.00   0.0  0
 469  CONST_52  OAG  CAV  NBG  CAD   180.00   0.0  0
 469  Var_01    CBE  CAT  NBI  CBF    54.50  30.0  1
 469  Var_02    CBE  NBH  CAS  CBF   -59.59  30.0  1
 469  Var_03    NBI  CAW  CBA  CAP   -77.28  30.0  2
 469  Var_04    CAZ  CAR  NBH  CAS   -71.11  30.0  3
 469  Var_05    CAM  CAZ  CAR  NBH   -42.49  30.0  2
 469  Var_06    CBC  CBB  CAU  CAV  -174.81  30.0  2
 469  Var_07    HAE  CAE  NBJ  CAQ   123.58  30.0  2
 469  Var_08    CBB  CAU  CAV  NBG   -95.78  30.0  2
 469  Var_09    HAD  CAD  NBG  CAC    66.80  30.0  3
 469  Var_10    HAC  CAC  NBG  CAD   170.92  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
 469  chir_01  CBF  NBI  CAB  CAS  positiv
 469  chir_02  CBE  NBH  CAT  CAA  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
 469  plan-1  CAR  0.020
 469  plan-1  CAZ  0.020
 469  plan-1  CAM  0.020
 469  plan-1  CAK  0.020
 469  plan-1  CAX  0.020
 469  plan-1  FAI  0.020
 469  plan-1  CAL  0.020
 469  plan-1  CAN  0.020
 469  plan-1  HAM  0.020
 469  plan-1  HAK  0.020
 469  plan-1  HAL  0.020
 469  plan-1  HAN  0.020
 469  plan-2  CAU  0.020
 469  plan-2  CBB  0.020
 469  plan-2  CBC  0.020
 469  plan-2  CAP  0.020
 469  plan-2  CAQ  0.020
 469  plan-2  NBJ  0.020
 469  plan-2  CAE  0.020
 469  plan-2  CBD  0.020
 469  plan-2  CAO  0.020
 469  plan-2  CAY  0.020
 469  plan-2  CLA  0.020
 469  plan-2  CBA  0.020
 469  plan-2  CAW  0.020
 469  plan-2  HAP  0.020
 469  plan-2  HAQ  0.020
 469  plan-2  HAO  0.020
 469  plan-3  CBA  0.020
 469  plan-3  CAW  0.020
 469  plan-3  OAH  0.020
 469  plan-3  NBI  0.020
 469  plan-3  CBF  0.020
 469  plan-3  CAT  0.020
 469  plan-4  CAC  0.020
 469  plan-4  NBG  0.020
 469  plan-4  CAD  0.020
 469  plan-4  CAV  0.020
 469  plan-4  OAG  0.020
 469  plan-4  CAU  0.020
 469  plan-5  CAV  0.020
 469  plan-5  CAU  0.020
 469  plan-5  OAF  0.020
 469  plan-5  CBB  0.020

