# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 10:25:00 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-[(2Z,5R,6S,9S,10S,11R)-2-(butan-2-ylidene)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]-3-hydroxypyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O
#
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
 PYW  PYW  N-[(2Z,5R,6S,9S,10S,11R)-2-(butan-2-ylidene)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]-3-hydroxypyridine-2-carboxamide  ligand  71  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PYW
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
 PYW  CAO   C  CR16  0  -0.203  -2.4282   3.9211  -0.1867
 PYW  CAK   C  CR16  0  -0.320  -2.9033   5.2035  -0.4154
 PYW  CAM   C  CR16  0  -0.081  -2.1356   6.2775   0.0063
 PYW  NAT   N  N     0  -0.406  -0.9672   6.1311   0.6218
 PYW  CAQ   C  CR16  0  -0.102  -0.5252   4.8984   0.8291
 PYW  CBF   C  CR6   0   0.085  -1.2032   3.7460   0.4449
 PYW  CAS   C  CH2   0  -0.560  -0.6550   2.3789   0.7437
 PYW  CBL   C  CH1   0  -0.077  -0.2663   1.5833  -0.5171
 PYW  NAV   N  NH1   0  -0.651  -0.3474   0.1411  -0.3320
 PYW  C     C  C     0   0.561  -0.0671  -0.5616   0.7764
 PYW  O     O  O     0  -0.471   0.4598  -0.1100   1.7757
 PYW  CBK   C  CH1   0   0.098   1.0236   2.0011  -1.2543
 PYW  OAJ   O  OH1   0  -0.654   0.8935   3.3861  -1.4641
 PYW  CBJ   C  CH1   0  -0.444   2.4132   1.6957  -0.6431
 PYW  CAD   C  CH3   0  -0.687   2.6792   2.2534   0.7489
 PYW  CBD   C  C     0   0.628   2.8314   0.2594  -0.8640
 PYW  OAH   O  O     0  -0.433   2.6668  -0.3508  -1.8877
 PYW  OAX   O  O2    0  -0.472   3.5124  -0.2527   0.1712
 PYW  CBE   C  C     0   0.173   4.0280  -1.5337   0.0473
 PYW  CAZ   C  C     0   0.064   5.3554  -1.7008   0.1022
 PYW  CAB   C  CH3   0  -0.728   6.0352  -3.0344   0.1323
 PYW  CAR   C  CH2   0  -0.499   6.2763  -0.5159   0.1911
 PYW  CAA   C  CH3   0  -0.661   6.5699  -0.1441   1.6456
 PYW  CBA   C  C     0   0.573   3.0249  -2.6129  -0.0764
 PYW  OAE   O  O     0  -0.437   3.2515  -3.7510  -0.4043
 PYW  OG1   O  O2    0  -0.478   1.8245  -2.1451   0.2282
 PYW  CB    C  CH1   0   0.022   0.6288  -2.8567  -0.0801
 PYW  CG2   C  CH3   0  -0.727   0.4092  -2.9336  -1.5830
 PYW  CA    C  CH1   0  -0.200  -0.4340  -2.0609   0.7155
 PYW  N     N  NH1   0  -0.682  -1.7491  -2.2860   0.1736
 PYW  CBB   C  C     0   0.616  -2.8377  -1.7200   0.7005
 PYW  OAF   O  O     0  -0.511  -2.7902  -0.9453   1.6608
 PYW  CBH   C  CR6   0  -0.049  -4.1245  -2.0586   0.0459
 PYW  NAU   N  N     0  -0.422  -4.0845  -2.9110  -0.9761
 PYW  CAN   C  CR16  0  -0.087  -5.1996  -3.2306  -1.5970
 PYW  CAL   C  CR16  0  -0.300  -6.4341  -2.6998  -1.2185
 PYW  CAP   C  CR16  0  -0.241  -6.4943  -1.8179  -0.1631
 PYW  CBG   C  CR6   0   0.347  -5.3136  -1.4750   0.5026
 PYW  OAI   O  OH1   0  -0.621  -5.3652  -0.6213   1.5208
 PYW  HAO   H  HCR6  0   0.261  -3.0133   3.0618  -0.4952
 PYW  HAK   H  HCR6  0   0.266  -3.8529   5.3701  -0.9056
 PYW  HAM   H  HCR6  0   0.258  -2.4783   7.2939  -0.1543
 PYW  HAQ   H  HCR6  0   0.247   0.4333   4.8117   1.3325
 PYW  HAS1  H  HCH2  0   0.270   0.1661   2.4618   1.4499
 PYW  HAS2  H  HCH2  0   0.266  -1.4381   1.8095   1.2511
 PYW  HBL   H  HCH1  0   0.276  -1.0534   1.7896  -1.2484
 PYW  HAV   H  HNH1  0   0.404  -0.8223  -0.3483  -1.0729
 PYW  HBK   H  HCH1  0   0.231   0.9909   1.4681  -2.2130
 PYW  HA    H  HCH1  0   0.305  -0.3958  -2.3999   1.7544
 PYW  HAJ   H  HOH1  0   0.454   1.5534   3.6597  -2.1094
 PYW  HBJ   H  HCH1  0   0.295   3.0986   2.2218  -1.3260
 PYW  HAD1  H  HCH3  0   0.248   2.1693   1.6922   1.5266
 PYW  HAD2  H  HCH3  0   0.244   3.7461   2.2489   0.9706
 PYW  HAD3  H  HCH3  0   0.238   2.3478   3.2903   0.7968
 PYW  HAB1  H  HCH3  0   0.263   6.2578  -3.3657  -0.8845
 PYW  HAB2  H  HCH3  0   0.248   6.9902  -2.9422   0.6506
 PYW  HAB3  H  HCH3  0   0.257   5.4567  -3.8157   0.6147
 PYW  HAR1  H  HCH2  0   0.254   7.2122  -0.7778  -0.3079
 PYW  HAR2  H  HCH2  0   0.250   5.8744   0.3500  -0.3347
 PYW  HAA1  H  HCH3  0   0.234   5.6677   0.1964   2.1532
 PYW  HAA2  H  HCH3  0   0.232   6.9701  -0.9922   2.2025
 PYW  HAA3  H  HCH3  0   0.241   7.3050   0.6590   1.6911
 PYW  HB    H  HCH1  0   0.281   0.6822  -3.8702   0.3248
 PYW  HG21  H  HCH3  0   0.275   1.2730  -3.3813  -2.0699
 PYW  HG22  H  HCH3  0   0.251  -0.4316  -3.5863  -1.8168
 PYW  HG23  H  HCH3  0   0.243   0.2342  -1.9615  -2.0403
 PYW  H     H  HNH1  0   0.420  -1.9044  -2.9348  -0.5847
 PYW  HAN   H  HCR6  0   0.271  -5.1247  -3.9263  -2.4233
 PYW  HAL   H  HCR6  0   0.283  -7.3314  -2.9794  -1.7534
 PYW  HAP   H  HCR6  0   0.290  -7.4352  -1.3868   0.1548
 PYW  HAI   H  HOH1  0   0.480  -4.4480  -0.5080   1.8592

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
 PYW  CAO  CAK   aromatic  1.387  0.020  1.387
 PYW  CAO  CBF   aromatic  1.389  0.020  1.389
 PYW  CAK  CAM   aromatic  1.386  0.020  1.386
 PYW  CAM  NAT   aromatic  1.329  0.020  1.329
 PYW  NAT  CAQ   aromatic  1.326  0.020  1.326
 PYW  CAQ  CBF   aromatic  1.391  0.020  1.391
 PYW  CBF  CAS   single    1.503  0.020  1.503
 PYW  CAS  CBL   single    1.541  0.020  1.541
 PYW  CBL  NAV   single    1.456  0.020  1.456
 PYW  CBL  CBK   single    1.543  0.020  1.543
 PYW  NAV  C     single    1.342  0.020  1.342
 PYW  C    O     double    1.217  0.020  1.217
 PYW  C    CA    single    1.545  0.020  1.545
 PYW  CBK  OAJ   single    1.407  0.020  1.407
 PYW  CBK  CBJ   single    1.549  0.020  1.549
 PYW  CBJ  CAD   single    1.523  0.020  1.523
 PYW  CBJ  CBD   single    1.512  0.020  1.512
 PYW  CBD  OAH   double    1.203  0.020  1.203
 PYW  CBD  OAX   single    1.341  0.020  1.341
 PYW  OAX  CBE   single    1.386  0.020  1.386
 PYW  CBE  CAZ   double    1.339  0.020  1.339
 PYW  CBE  CBA   single    1.479  0.020  1.479
 PYW  CAZ  CAB   single    1.497  0.020  1.497
 PYW  CAZ  CAR   single    1.503  0.020  1.503
 PYW  CAR  CAA   single    1.530  0.020  1.530
 PYW  CBA  OAE   double    1.206  0.020  1.206
 PYW  CBA  OG1   single    1.324  0.020  1.324
 PYW  OG1  CB    single    1.425  0.020  1.425
 PYW  CB   CG2   single    1.521  0.020  1.521
 PYW  CB   CA    single    1.548  0.020  1.548
 PYW  CA   N     single    1.440  0.020  1.440
 PYW  N    CBB   single    1.335  0.020  1.335
 PYW  CBB  OAF   double    1.235  0.020  1.235
 PYW  CBB  CBH   single    1.483  0.020  1.483
 PYW  CBH  NAU   aromatic  1.331  0.020  1.331
 PYW  CBH  CBG   aromatic  1.401  0.020  1.401
 PYW  NAU  CAN   aromatic  1.316  0.020  1.316
 PYW  CAN  CAL   aromatic  1.396  0.020  1.396
 PYW  CAL  CAP   aromatic  1.377  0.020  1.377
 PYW  CAP  CBG   aromatic  1.398  0.020  1.398
 PYW  CBG  OAI   single    1.330  0.020  1.330
 PYW  CAO  HAO   single    0.930  0.020  1.080
 PYW  CAK  HAK   single    0.930  0.020  1.080
 PYW  CAM  HAM   single    0.930  0.020  1.080
 PYW  CAQ  HAQ   single    0.930  0.020  1.080
 PYW  CAS  HAS1  single    0.970  0.020  1.090
 PYW  CAS  HAS2  single    0.970  0.020  1.090
 PYW  CBL  HBL   single    0.970  0.020  1.090
 PYW  NAV  HAV   single    0.860  0.020  1.020
 PYW  CBK  HBK   single    0.970  0.020  1.090
 PYW  CA   HA    single    0.970  0.020  1.090
 PYW  OAJ  HAJ   single    0.850  0.020  0.980
 PYW  CBJ  HBJ   single    0.970  0.020  1.090
 PYW  CAD  HAD1  single    0.970  0.020  1.090
 PYW  CAD  HAD2  single    0.970  0.020  1.090
 PYW  CAD  HAD3  single    0.970  0.020  1.090
 PYW  CAB  HAB1  single    0.970  0.020  1.090
 PYW  CAB  HAB2  single    0.970  0.020  1.090
 PYW  CAB  HAB3  single    0.970  0.020  1.090
 PYW  CAR  HAR1  single    0.970  0.020  1.090
 PYW  CAR  HAR2  single    0.970  0.020  1.090
 PYW  CAA  HAA1  single    0.970  0.020  1.090
 PYW  CAA  HAA2  single    0.970  0.020  1.090
 PYW  CAA  HAA3  single    0.970  0.020  1.090
 PYW  CB   HB    single    0.970  0.020  1.090
 PYW  CG2  HG21  single    0.970  0.020  1.090
 PYW  CG2  HG22  single    0.970  0.020  1.090
 PYW  CG2  HG23  single    0.970  0.020  1.090
 PYW  N    H     single    0.860  0.020  1.020
 PYW  CAN  HAN   single    0.930  0.020  1.080
 PYW  CAL  HAL   single    0.930  0.020  1.080
 PYW  CAP  HAP   single    0.930  0.020  1.080
 PYW  OAI  HAI   single    0.850  0.020  0.980

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
 PYW  HAO   CAO  CBF   120.35  3.000
 PYW  HAO   CAO  CAK   120.07  3.000
 PYW  CBF   CAO  CAK   119.59  3.000
 PYW  HAK   CAK  CAM   120.32  3.000
 PYW  HAK   CAK  CAO   121.21  3.000
 PYW  CAM   CAK  CAO   118.47  3.000
 PYW  HAM   CAM  NAT   116.73  3.000
 PYW  HAM   CAM  CAK   120.41  3.000
 PYW  NAT   CAM  CAK   122.86  3.000
 PYW  CAQ   NAT  CAM   117.91  3.000
 PYW  HAQ   CAQ  CBF   119.47  3.000
 PYW  HAQ   CAQ  NAT   116.16  3.000
 PYW  CBF   CAQ  NAT   124.37  3.000
 PYW  CAS   CBF  CAQ   121.39  3.000
 PYW  CAS   CBF  CAO   121.78  3.000
 PYW  CAQ   CBF  CAO   116.80  3.000
 PYW  HAS2  CAS  HAS1  106.23  3.000
 PYW  HAS2  CAS  CBL   106.95  3.000
 PYW  HAS1  CAS  CBL   112.38  3.000
 PYW  HAS2  CAS  CBF   107.74  3.000
 PYW  HAS1  CAS  CBF   109.61  3.000
 PYW  CBL   CAS  CBF   113.52  3.000
 PYW  HBL   CBL  CBK   103.35  3.000
 PYW  HBL   CBL  NAV   103.40  3.000
 PYW  CBK   CBL  NAV   112.05  3.000
 PYW  HBL   CBL  CAS   105.55  3.000
 PYW  CBK   CBL  CAS   117.51  3.000
 PYW  NAV   CBL  CAS   113.16  3.000
 PYW  HAV   NAV  C     116.86  3.000
 PYW  HAV   NAV  CBL   114.46  3.000
 PYW  C     NAV  CBL   127.73  3.000
 PYW  CA    C    O     119.71  3.000
 PYW  CA    C    NAV   115.22  3.000
 PYW  O     C    NAV   125.07  3.000
 PYW  HBK   CBK  CBJ   106.01  3.000
 PYW  HBK   CBK  OAJ   110.19  3.000
 PYW  CBJ   CBK  OAJ   109.63  3.000
 PYW  HBK   CBK  CBL   105.13  3.000
 PYW  CBJ   CBK  CBL   120.54  3.000
 PYW  OAJ   CBK  CBL   105.10  3.000
 PYW  HAJ   OAJ  CBK   108.45  3.000
 PYW  HBJ   CBJ  CBD   101.02  3.000
 PYW  HBJ   CBJ  CAD   106.45  3.000
 PYW  CBD   CBJ  CAD   115.66  3.000
 PYW  HBJ   CBJ  CBK   102.68  3.000
 PYW  CBD   CBJ  CBK   112.20  3.000
 PYW  CAD   CBJ  CBK   116.44  3.000
 PYW  HAD3  CAD  HAD2  107.02  3.000
 PYW  HAD3  CAD  HAD1  108.50  3.000
 PYW  HAD2  CAD  HAD1  108.17  3.000
 PYW  HAD3  CAD  CBJ   109.60  3.000
 PYW  HAD2  CAD  CBJ   110.82  3.000
 PYW  HAD1  CAD  CBJ   112.54  3.000
 PYW  OAX   CBD  OAH   122.19  3.000
 PYW  OAX   CBD  CBJ   112.98  3.000
 PYW  OAH   CBD  CBJ   124.63  3.000
 PYW  CBE   OAX  CBD   118.21  3.000
 PYW  CBA   CBE  CAZ   125.79  3.000
 PYW  CBA   CBE  OAX   115.44  3.000
 PYW  CAZ   CBE  OAX   118.71  3.000
 PYW  CAR   CAZ  CAB   115.01  3.000
 PYW  CAR   CAZ  CBE   120.75  3.000
 PYW  CAB   CAZ  CBE   124.20  3.000
 PYW  HAB3  CAB  HAB2  108.45  3.000
 PYW  HAB3  CAB  HAB1  107.71  3.000
 PYW  HAB2  CAB  HAB1  106.84  3.000
 PYW  HAB3  CAB  CAZ   114.09  3.000
 PYW  HAB2  CAB  CAZ   109.38  3.000
 PYW  HAB1  CAB  CAZ   110.12  3.000
 PYW  HAR2  CAR  HAR1  106.62  3.000
 PYW  HAR2  CAR  CAA   109.66  3.000
 PYW  HAR1  CAR  CAA   109.16  3.000
 PYW  HAR2  CAR  CAZ   111.82  3.000
 PYW  HAR1  CAR  CAZ   107.98  3.000
 PYW  CAA   CAR  CAZ   111.43  3.000
 PYW  HAA3  CAA  HAA2  107.71  3.000
 PYW  HAA3  CAA  HAA1  107.99  3.000
 PYW  HAA2  CAA  HAA1  107.99  3.000
 PYW  HAA3  CAA  CAR   110.38  3.000
 PYW  HAA2  CAA  CAR   111.53  3.000
 PYW  HAA1  CAA  CAR   111.10  3.000
 PYW  OG1   CBA  OAE   124.51  3.000
 PYW  OG1   CBA  CBE   109.75  3.000
 PYW  OAE   CBA  CBE   125.74  3.000
 PYW  CB    OG1  CBA   122.31  3.000
 PYW  HB    CB   CA    108.65  3.000
 PYW  HB    CB   CG2   109.05  3.000
 PYW  CA    CB   CG2   115.77  3.000
 PYW  HB    CB   OG1   110.00  3.000
 PYW  CA    CB   OG1   102.01  3.000
 PYW  CG2   CB   OG1   111.11  3.000
 PYW  HG23  CG2  HG22  108.71  3.000
 PYW  HG23  CG2  HG21  107.89  3.000
 PYW  HG22  CG2  HG21  105.67  3.000
 PYW  HG23  CG2  CB    113.16  3.000
 PYW  HG22  CG2  CB    110.71  3.000
 PYW  HG21  CG2  CB    110.39  3.000
 PYW  HA    CA   N     109.94  3.000
 PYW  HA    CA   CB    107.76  3.000
 PYW  N     CA   CB    110.69  3.000
 PYW  HA    CA   C     104.78  3.000
 PYW  N     CA   C     112.55  3.000
 PYW  CB    CA   C     110.86  3.000
 PYW  H     N    CBB   116.31  3.000
 PYW  H     N    CA    121.56  3.000
 PYW  CBB   N    CA    121.99  3.000
 PYW  CBH   CBB  OAF   121.33  3.000
 PYW  CBH   CBB  N     115.88  3.000
 PYW  OAF   CBB  N     122.79  3.000
 PYW  CBG   CBH  NAU   122.85  3.000
 PYW  CBG   CBH  CBB   119.83  3.000
 PYW  NAU   CBH  CBB   117.32  3.000
 PYW  CAN   NAU  CBH   119.49  3.000
 PYW  HAN   CAN  CAL   120.82  3.000
 PYW  HAN   CAN  NAU   117.23  3.000
 PYW  CAL   CAN  NAU   121.95  3.000
 PYW  HAL   CAL  CAP   120.56  3.000
 PYW  HAL   CAL  CAN   120.09  3.000
 PYW  CAP   CAL  CAN   119.35  3.000
 PYW  HAP   CAP  CBG   119.77  3.000
 PYW  HAP   CAP  CAL   121.21  3.000
 PYW  CBG   CAP  CAL   119.02  3.000
 PYW  OAI   CBG  CAP   119.29  3.000
 PYW  OAI   CBG  CBH   123.36  3.000
 PYW  CAP   CBG  CBH   117.34  3.000
 PYW  HAI   OAI  CBG   107.52  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
 PYW  CONST_01  NAT   CAM  CAK  CAO    0.00   0.0  0
 PYW  CONST_02  NAT   CAQ  CBF  CAO    0.00   0.0  0
 PYW  CONST_03  CAQ   CBF  CAO  CAK    0.00   0.0  0
 PYW  CONST_04  CAQ   NAT  CAM  CAK    0.00   0.0  0
 PYW  CONST_05  CBF   CAO  CAK  CAM    0.00   0.0  0
 PYW  CONST_06  CBF   CAQ  NAT  CAM    0.00   0.0  0
 PYW  CONST_07  CAL   CAN  NAU  CBH    0.00   0.0  0
 PYW  CONST_08  CAL   CAP  CBG  CBH    0.00   0.0  0
 PYW  CONST_09  CAP   CBG  CBH  NAU    0.00   0.0  0
 PYW  CONST_10  CAP   CAL  CAN  NAU    0.00   0.0  0
 PYW  CONST_11  CBG   CBH  NAU  CAN    0.00   0.0  0
 PYW  CONST_12  CBG   CAP  CAL  CAN    0.00   0.0  0
 PYW  CONST_13  CA    C    NAV  CBL  180.00   0.0  0
 PYW  CONST_14  CAS   CBF  CAO  CAK  180.00   0.0  0
 PYW  CONST_15  CAS   CBF  CAQ  NAT  180.00   0.0  0
 PYW  CONST_16  CAN   NAU  CBH  CBB  180.00   0.0  0
 PYW  CONST_17  CAP   CBG  CBH  CBB  180.00   0.0  0
 PYW  CONST_18  OAI   CBG  CBH  NAU  180.00   0.0  0
 PYW  CONST_19  OAI   CBG  CAP  CAL  180.00   0.0  0
 PYW  CONST_20  O     C    NAV  CBL    0.00   0.0  0
 PYW  CONST_21  HAM   CAM  CAK  CAO  180.00   0.0  0
 PYW  CONST_22  HAQ   CAQ  CBF  CAO  180.00   0.0  0
 PYW  CONST_23  HAO   CAO  CAK  CAM  180.00   0.0  0
 PYW  CONST_24  HAK   CAK  CAM  NAT  180.00   0.0  0
 PYW  CONST_25  HAN   CAN  NAU  CBH  180.00   0.0  0
 PYW  CONST_26  HAP   CAP  CBG  CBH  180.00   0.0  0
 PYW  CONST_27  HAL   CAL  CAN  NAU  180.00   0.0  0
 PYW  CONST_28  HAV   NAV  C    CA     0.00   0.0  0
 PYW  CONST_29  CBH   CBB  N    CA   180.00   0.0  0
 PYW  CONST_30  OAF   CBB  N    CA     0.00   0.0  0
 PYW  CONST_31  H     N    CBB  CBH    0.00   0.0  0
 PYW  Var_01    CBA   CBE  OAX  CBD  -65.22  30.0  1
 PYW  Var_02    OG1   CBA  CBE  OAX  -12.58  30.0  1
 PYW  Var_03    CBL   CAS  CBF  CAO   67.78  30.0  2
 PYW  Var_04    CAB   CAZ  CBE  OAX  173.05   0.0  2
 PYW  Var_05    NAU   CBH  CBB  N      1.54  30.0  2
 PYW  Var_06    CAA   CAR  CAZ  CBE   90.86  30.0  3
 PYW  Var_07    HAB1  CAB  CAZ  CBE   90.62  30.0  3
 PYW  Var_08    HAA1  CAA  CAR  CAZ  -65.16  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
 PYW  chir_01  CBL  CAS  NAV  CBK  positiv
 PYW  chir_02  CBK  OAJ  CBL  CBJ  positiv
 PYW  chir_03  CBJ  CBK  CAD  CBD  negativ
 PYW  chir_04  CB   OG1  CG2  CA   positiv
 PYW  chir_05  CA   N    CB   C    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
 PYW  plan-1  CAO  0.020
 PYW  plan-1  CAK  0.020
 PYW  plan-1  CAM  0.020
 PYW  plan-1  NAT  0.020
 PYW  plan-1  CAQ  0.020
 PYW  plan-1  CBF  0.020
 PYW  plan-1  CAS  0.020
 PYW  plan-1  HAO  0.020
 PYW  plan-1  HAK  0.020
 PYW  plan-1  HAM  0.020
 PYW  plan-1  HAQ  0.020
 PYW  plan-2  CBE  0.020
 PYW  plan-2  CBA  0.020
 PYW  plan-2  OAE  0.020
 PYW  plan-2  OG1  0.020
 PYW  plan-3  CBB  0.020
 PYW  plan-3  CBH  0.020
 PYW  plan-3  NAU  0.020
 PYW  plan-3  CAN  0.020
 PYW  plan-3  CAL  0.020
 PYW  plan-3  CAP  0.020
 PYW  plan-3  CBG  0.020
 PYW  plan-3  OAI  0.020
 PYW  plan-3  HAN  0.020
 PYW  plan-3  HAL  0.020
 PYW  plan-3  HAP  0.020
 PYW  plan-4  CBL  0.020
 PYW  plan-4  NAV  0.020
 PYW  plan-4  C    0.020
 PYW  plan-4  O    0.020
 PYW  plan-4  CA   0.020
 PYW  plan-4  HAV  0.020
 PYW  plan-5  CA   0.020
 PYW  plan-5  N    0.020
 PYW  plan-5  CBB  0.020
 PYW  plan-5  OAF  0.020
 PYW  plan-5  CBH  0.020
 PYW  plan-5  H    0.020
 PYW  plan-6  CBJ  0.020
 PYW  plan-6  CBD  0.020
 PYW  plan-6  OAH  0.020
 PYW  plan-6  OAX  0.020
 PYW  plan-7  OAX  0.020
 PYW  plan-7  CBE  0.020
 PYW  plan-7  CAZ  0.020
 PYW  plan-7  CAB  0.020
 PYW  plan-7  CAR  0.020
 PYW  plan-7  CBA  0.020

