# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 05:11:18 2021
#   Inital geometry file: a 211 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
#
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
 JZD  JZD  '2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid'  ligand  87  49  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JZD
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
 JZD  OAA   O   O     0  -0.439  21.4840  38.7164  65.2708
 JZD  OAB   O   O     0  -0.438  21.4713  37.3851  35.8630
 JZD  OAC   O   OH1   0  -0.617  22.7478  39.6303  63.6916
 JZD  OAD   O   OH1   0  -0.615  22.8481  38.6027  37.1087
 JZD  CLAE  CL  CL    0  -0.088  19.2186  44.0734  58.8682
 JZD  CLAF  CL  CL    0  -0.087  24.5752  43.9472  58.7189
 JZD  CAI   C   CR16  0  -0.236  19.4492  43.2419  64.9076
 JZD  CAJ   C   CR16  0  -0.236  19.1191  41.7693  35.9247
 JZD  CAK   C   CR16  0  -0.269  19.3090  42.1972  65.8165
 JZD  CAL   C   CR16  0  -0.269  18.9987  40.6326  35.1310
 JZD  CAM   C   CR16  0  -0.330  20.3419  43.1480  63.8617
 JZD  CAN   C   CR16  0  -0.330  20.0928  41.8481  36.8974
 JZD  CAO   C   CR16  0  -0.259  20.0870  41.0725  65.6531
 JZD  CAP   C   CR16  0  -0.259  19.8800  39.5928  35.3309
 JZD  CAQ   C   CR16  0  -0.280  20.7227  42.9911  60.8142
 JZD  CAR   C   CR16  0  -0.313  23.1269  42.9524  60.7542
 JZD  CAS   C   CR16  0  -0.314  23.0847  42.1444  39.8061
 JZD  CAT   C   CR16  0  -0.280  20.6858  42.0019  39.9054
 JZD  CAU   C   CH2   0  -0.413  21.9713  44.4244  50.2388
 JZD  CAV   C   CH2   0  -0.413  21.9482  43.6352  51.5417
 JZD  CAW   C   CH2   0  -0.413  21.9787  43.5283  49.0063
 JZD  CAX   C   CH2   0  -0.413  21.9412  44.5138  52.7866
 JZD  CAY   C   CH2   0  -0.413  21.9783  44.2986  47.6920
 JZD  CAZ   C   CH2   0  -0.427  21.9044  43.7032  54.0760
 JZD  CBA   C   CH2   0  -0.427  21.9856  43.3810  46.4754
 JZD  CBB   C   CH2   0  -0.464  21.9069  44.5719  55.3290
 JZD  CBC   C   CH2   0  -0.464  21.9518  44.1387  45.1531
 JZD  CBD   C   CH2   0  -0.147  21.8606  43.7220  56.5784
 JZD  CBE   C   CH2   0  -0.147  21.9600  43.1836  43.9811
 JZD  OBH   O   O2    0  -0.472  21.8792  44.5851  57.7248
 JZD  OBI   O   O2    0  -0.471  21.9017  43.9435  42.7655
 JZD  CBJ   C   C     0   0.550  21.7439  39.6619  64.5649
 JZD  CBK   C   C     0   0.546  21.7350  38.4351  36.3988
 JZD  CBL   C   CR6   0   0.343  21.9350  42.6464  61.4123
 JZD  CBM   C   CR6   0   0.344  21.8828  41.6963  39.2566
 JZD  CBN   C   CR6   0  -0.136  20.7236  43.6348  59.5903
 JZD  CBO   C   CR6   0  -0.130  23.0930  43.5728  59.5199
 JZD  CBP   C   CR6   0  -0.132  23.0776  42.8658  40.9848
 JZD  CBQ   C   CR6   0  -0.134  20.7109  42.7496  41.0682
 JZD  CBR   C   CR6   0   0.368  21.1286  42.0012  63.6663
 JZD  CBS   C   CR6   0   0.368  20.9865  40.7906  37.1305
 JZD  CBT   C   CR6   0  -0.161  21.0001  40.9428  64.5990
 JZD  CBU   C   CR6   0  -0.158  20.8793  39.6412  36.3106
 JZD  CBV   C   CR6   0   0.455  21.8981  43.9465  58.9101
 JZD  CBW   C   CR6   0   0.455  21.8965  43.2046  41.6398
 JZD  HOAC  H   HOH1  0   0.494  23.1822  38.7636  63.7084
 JZD  HOAD  H   HOH1  0   0.494  23.3514  37.7747  37.1458
 JZD  HAI   H   HCR6  0   0.268  18.8699  44.1487  65.0239
 JZD  HAJ   H   HCR6  0   0.269  18.4579  42.6127  35.7738
 JZD  HAK   H   HCR6  0   0.260  18.6133  42.2678  66.6407
 JZD  HAL   H   HCR6  0   0.261  18.2386  40.5685  34.3652
 JZD  HAM   H   HCR6  0   0.289  20.4541  43.9916  63.1951
 JZD  HAN   H   HCR6  0   0.289  20.1805  42.7585  37.4744
 JZD  HAO   H   HCR6  0   0.268  19.9932  40.2588  66.3591
 JZD  HAP   H   HCR6  0   0.268  19.8058  38.7078  34.7140
 JZD  HAQ   H   HCR6  0   0.307  19.7809  42.7436  61.2834
 JZD  HAR   H   HCR6  0   0.296  24.0769  42.7018  61.2073
 JZD  HAS   H   HCR6  0   0.295  24.0225  41.9239  39.3132
 JZD  HAT   H   HCR6  0   0.307  19.7393  41.6438  39.5258
 JZD  HAU   H   HCH2  0   0.208  21.1010  45.0891  50.1999
 JZD  HAUA  H   HCH2  0   0.208  22.8519  45.0762  50.2214
 JZD  HAV   H   HCH2  0   0.208  21.0661  42.9849  51.5543
 JZD  HAVA  H   HCH2  0   0.208  22.8162  42.9672  51.5762
 JZD  HAW   H   HCH2  0   0.208  22.8553  42.8717  49.0420
 JZD  HAX   H   HCH2  0   0.211  22.8279  45.1572  52.7847
 JZD  HAXA  H   HCH2  0   0.211  21.0768  45.1860  52.7539
 JZD  HAY   H   HCH2  0   0.211  21.0982  44.9497  47.6511
 JZD  HAZ   H   HCH2  0   0.217  21.0140  43.0651  54.0755
 JZD  HAZA  H   HCH2  0   0.217  22.7646  43.0254  54.1011
 JZD  HBA   H   HCH2  0   0.217  22.8753  42.7428  46.5102
 JZD  HBAA  H   HCH2  0   0.217  21.1249  42.7057  46.5304
 JZD  HBB   H   HCH2  0   0.229  22.8059  45.1953  55.3447
 JZD  HBBA  H   HCH2  0   0.229  21.0467  45.2477  55.3123
 JZD  HBC   H   HCH2  0   0.229  21.0544  44.7633  45.1088
 JZD  HBCA  H   HCH2  0   0.229  22.8140  44.8090  45.0861
 JZD  HBD   H   HCH2  0   0.221  20.9535  43.1082  56.5917
 JZD  HBDA  H   HCH2  0   0.219  22.7204  43.0447  56.6102
 JZD  HBE   H   HCH2  0   0.220  22.8674  42.5707  43.9926
 JZD  HBEA  H   HCH2  0   0.219  21.1012  42.5068  44.0357
 JZD  HNBF  H   HNH1  0   0.418  22.7690  41.2946  62.6856
 JZD  HNBG  H   HNH1  0   0.418  22.7520  40.3181  38.0376
 JZD  H37   H   HCH2  0   0.208  21.1052  42.8672  49.0366
 JZD  H38   H   HCH2  0   0.211  22.8497  44.9613  47.6543
 JZD  NBF   N   NH1   0  -0.807  22.0109  41.9526  62.6116
 JZD  CLAG  CL  CL    0  -0.088  24.5713  43.4160  41.6503
 JZD  CLAH  CL  CL    0  -0.088  19.2221  43.1374  41.8515
 JZD  NBG   N   NH1   0  -0.808  21.9407  40.9095  38.1154

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
 JZD  OAA   CBJ   double    1.208  0.020  1.208
 JZD  OAB   CBK   double    1.208  0.020  1.208
 JZD  OAC   HOAC  single    0.850  0.020  0.980
 JZD  OAD   HOAD  single    0.850  0.020  0.980
 JZD  CLAE  CBN   single    1.726  0.020  1.726
 JZD  CLAF  CBO   single    1.726  0.020  1.726
 JZD  CAI   CAK   aromatic  1.392  0.020  1.392
 JZD  CAI   HAI   single    0.930  0.020  1.080
 JZD  CAJ   CAN   aromatic  1.379  0.020  1.379
 JZD  CAJ   HAJ   single    0.930  0.020  1.080
 JZD  CAK   HAK   single    0.930  0.020  1.080
 JZD  CAL   CAJ   aromatic  1.392  0.020  1.392
 JZD  CAL   HAL   single    0.930  0.020  1.080
 JZD  CAM   CAI   aromatic  1.378  0.020  1.378
 JZD  CAM   HAM   single    0.930  0.020  1.080
 JZD  CAN   HAN   single    0.930  0.020  1.080
 JZD  CAO   CAK   aromatic  1.377  0.020  1.377
 JZD  CAO   HAO   single    0.930  0.020  1.080
 JZD  CAP   CAL   aromatic  1.378  0.020  1.378
 JZD  CAP   CBU   aromatic  1.400  0.020  1.400
 JZD  CAP   HAP   single    0.930  0.020  1.080
 JZD  CAQ   CBL   aromatic  1.395  0.020  1.395
 JZD  CAQ   HAQ   single    0.930  0.020  1.080
 JZD  CAR   CBL   aromatic  1.395  0.020  1.395
 JZD  CAR   HAR   single    0.930  0.020  1.080
 JZD  CAS   CBP   aromatic  1.382  0.020  1.382
 JZD  CAS   HAS   single    0.930  0.020  1.080
 JZD  CAT   CBQ   aromatic  1.383  0.020  1.383
 JZD  CAT   HAT   single    0.930  0.020  1.080
 JZD  CAU   CAV   single    1.523  0.020  1.523
 JZD  CAU   HAU   single    0.970  0.020  1.090
 JZD  CAU   HAUA  single    0.970  0.020  1.090
 JZD  CAV   CAX   single    1.524  0.020  1.524
 JZD  CAV   HAV   single    0.970  0.020  1.090
 JZD  CAV   HAVA  single    0.970  0.020  1.090
 JZD  CAW   CAU   single    1.524  0.020  1.524
 JZD  CAW   HAW   single    0.970  0.020  1.090
 JZD  CAX   CAZ   single    1.523  0.020  1.523
 JZD  CAX   HAX   single    0.970  0.020  1.090
 JZD  CAX   HAXA  single    0.970  0.020  1.090
 JZD  CAY   CAW   single    1.523  0.020  1.523
 JZD  CAY   HAY   single    0.970  0.020  1.090
 JZD  CAZ   CBB   single    1.525  0.020  1.525
 JZD  CAZ   HAZ   single    0.970  0.020  1.090
 JZD  CAZ   HAZA  single    0.970  0.020  1.090
 JZD  CBA   CAY   single    1.524  0.020  1.524
 JZD  CBA   HBA   single    0.970  0.020  1.090
 JZD  CBA   HBAA  single    0.970  0.020  1.090
 JZD  CBB   CBD   single    1.512  0.020  1.512
 JZD  CBB   HBB   single    0.970  0.020  1.090
 JZD  CBB   HBBA  single    0.970  0.020  1.090
 JZD  CBC   CBA   single    1.524  0.020  1.524
 JZD  CBC   HBC   single    0.970  0.020  1.090
 JZD  CBC   HBCA  single    0.970  0.020  1.090
 JZD  CBD   OBH   single    1.435  0.020  1.435
 JZD  CBD   HBD   single    0.970  0.020  1.090
 JZD  CBD   HBDA  single    0.970  0.020  1.090
 JZD  CBE   CBC   single    1.512  0.020  1.512
 JZD  CBE   HBE   single    0.970  0.020  1.090
 JZD  CBE   HBEA  single    0.970  0.020  1.090
 JZD  NBF   CBR   single    1.376  0.020  1.376
 JZD  NBF   HNBF  single    0.860  0.020  1.020
 JZD  NBG   CBM   single    1.387  0.020  1.387
 JZD  NBG   HNBG  single    0.860  0.020  1.020
 JZD  OBH   CBV   single    1.347  0.020  1.347
 JZD  OBI   CBE   single    1.435  0.020  1.435
 JZD  CBJ   OAC   single    1.331  0.020  1.331
 JZD  CBJ   CBT   single    1.482  0.020  1.482
 JZD  CBK   OAD   single    1.331  0.020  1.331
 JZD  CBK   CBU   single    1.481  0.020  1.481
 JZD  CBL   NBF   single    1.388  0.020  1.388
 JZD  CBM   CAS   aromatic  1.395  0.020  1.395
 JZD  CBM   CAT   aromatic  1.395  0.020  1.395
 JZD  CBN   CAQ   aromatic  1.383  0.020  1.383
 JZD  CBO   CAR   aromatic  1.382  0.020  1.382
 JZD  CBP   CLAG  single    1.725  0.020  1.725
 JZD  CBP   CBW   aromatic  1.392  0.020  1.392
 JZD  CBQ   CLAH  single    1.726  0.020  1.726
 JZD  CBQ   CBW   aromatic  1.393  0.020  1.393
 JZD  CBR   CAM   aromatic  1.404  0.020  1.404
 JZD  CBR   CBT   aromatic  1.417  0.020  1.417
 JZD  CBS   CAN   aromatic  1.404  0.020  1.404
 JZD  CBS   NBG   single    1.376  0.020  1.376
 JZD  CBT   CAO   aromatic  1.401  0.020  1.401
 JZD  CBU   CBS   aromatic  1.416  0.020  1.416
 JZD  CBV   CBN   aromatic  1.393  0.020  1.393
 JZD  CBV   CBO   aromatic  1.393  0.020  1.393
 JZD  CBW   OBI   single    1.347  0.020  1.347
 JZD  CAW   H37   single    0.970  0.020  1.090
 JZD  CAY   H38   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
 JZD  HOAC  OAC  CBJ   110.35  3.000
 JZD  HOAD  OAD  CBK   110.30  3.000
 JZD  HAI   CAI  CAM   119.03  3.000
 JZD  CAM   CAI  CAK   120.64  3.000
 JZD  HAI   CAI  CAK   120.32  3.000
 JZD  HAJ   CAJ  CAN   119.04  3.000
 JZD  HAJ   CAJ  CAL   120.27  3.000
 JZD  CAN   CAJ  CAL   120.68  3.000
 JZD  HAK   CAK  CAO   120.49  3.000
 JZD  CAO   CAK  CAI   118.59  3.000
 JZD  HAK   CAK  CAI   120.92  3.000
 JZD  HAL   CAL  CAP   120.53  3.000
 JZD  CAP   CAL  CAJ   118.58  3.000
 JZD  HAL   CAL  CAJ   120.89  3.000
 JZD  HAM   CAM  CBR   119.56  3.000
 JZD  CBR   CAM  CAI   121.60  3.000
 JZD  HAM   CAM  CAI   118.81  3.000
 JZD  HAN   CAN  CBS   119.59  3.000
 JZD  CBS   CAN  CAJ   121.58  3.000
 JZD  HAN   CAN  CAJ   118.81  3.000
 JZD  HAO   CAO  CBT   118.57  3.000
 JZD  CBT   CAO  CAK   122.22  3.000
 JZD  HAO   CAO  CAK   119.21  3.000
 JZD  HAP   CAP  CBU   118.45  3.000
 JZD  HAP   CAP  CAL   119.41  3.000
 JZD  CBU   CAP  CAL   122.14  3.000
 JZD  HAQ   CAQ  CBN   119.43  3.000
 JZD  CBN   CAQ  CBL   119.59  3.000
 JZD  HAQ   CAQ  CBL   120.96  3.000
 JZD  HAR   CAR  CBO   119.97  3.000
 JZD  CBO   CAR  CBL   119.92  3.000
 JZD  HAR   CAR  CBL   120.11  3.000
 JZD  HAS   CAS  CBP   119.95  3.000
 JZD  HAS   CAS  CBM   120.11  3.000
 JZD  CBP   CAS  CBM   119.93  3.000
 JZD  HAT   CAT  CBQ   119.36  3.000
 JZD  HAT   CAT  CBM   121.03  3.000
 JZD  CBQ   CAT  CBM   119.59  3.000
 JZD  HAUA  CAU  HAU   106.07  3.000
 JZD  HAUA  CAU  CAW   109.46  3.000
 JZD  HAU   CAU  CAW   109.39  3.000
 JZD  CAW   CAU  CAV   112.78  3.000
 JZD  HAUA  CAU  CAV   109.51  3.000
 JZD  HAU   CAU  CAV   109.42  3.000
 JZD  HAVA  CAV  HAV   105.99  3.000
 JZD  HAVA  CAV  CAX   109.23  3.000
 JZD  HAV   CAV  CAX   109.21  3.000
 JZD  HAVA  CAV  CAU   109.31  3.000
 JZD  HAV   CAV  CAU   109.23  3.000
 JZD  CAX   CAV  CAU   113.59  3.000
 JZD  H37   CAW  HAW   105.98  3.000
 JZD  H37   CAW  CAY   109.19  3.000
 JZD  HAW   CAW  CAY   109.34  3.000
 JZD  H37   CAW  CAU   109.18  3.000
 JZD  CAY   CAW  CAU   113.61  3.000
 JZD  HAW   CAW  CAU   109.26  3.000
 JZD  HAXA  CAX  HAX   106.15  3.000
 JZD  HAXA  CAX  CAZ   109.43  3.000
 JZD  HAX   CAX  CAZ   109.48  3.000
 JZD  HAXA  CAX  CAV   109.46  3.000
 JZD  HAX   CAX  CAV   109.48  3.000
 JZD  CAZ   CAX  CAV   112.63  3.000
 JZD  H38   CAY  HAY   106.15  3.000
 JZD  H38   CAY  CBA   109.46  3.000
 JZD  HAY   CAY  CBA   109.39  3.000
 JZD  H38   CAY  CAW   109.59  3.000
 JZD  CBA   CAY  CAW   112.60  3.000
 JZD  HAY   CAY  CAW   109.44  3.000
 JZD  HAZA  CAZ  HAZ   106.13  3.000
 JZD  HAZA  CAZ  CBB   109.42  3.000
 JZD  HAZ   CAZ  CBB   109.49  3.000
 JZD  HAZA  CAZ  CAX   109.25  3.000
 JZD  HAZ   CAZ  CAX   109.21  3.000
 JZD  CBB   CAZ  CAX   113.10  3.000
 JZD  HBAA  CBA  HBA   106.11  3.000
 JZD  HBAA  CBA  CBC   109.42  3.000
 JZD  HBA   CBA  CBC   109.58  3.000
 JZD  CBC   CBA  CAY   113.15  3.000
 JZD  HBAA  CBA  CAY   109.11  3.000
 JZD  HBA   CBA  CAY   109.23  3.000
 JZD  HBBA  CBB  HBB   107.11  3.000
 JZD  HBBA  CBB  CBD   109.62  3.000
 JZD  HBB   CBB  CBD   109.49  3.000
 JZD  HBBA  CBB  CAZ   109.76  3.000
 JZD  HBB   CBB  CAZ   109.74  3.000
 JZD  CBD   CBB  CAZ   111.03  3.000
 JZD  HBCA  CBC  HBC   107.10  3.000
 JZD  HBCA  CBC  CBE   109.59  3.000
 JZD  HBC   CBC  CBE   109.49  3.000
 JZD  CBE   CBC  CBA   111.00  3.000
 JZD  HBCA  CBC  CBA   109.88  3.000
 JZD  HBC   CBC  CBA   109.70  3.000
 JZD  HBDA  CBD  HBD   107.65  3.000
 JZD  HBDA  CBD  OBH   109.79  3.000
 JZD  HBD   CBD  OBH   109.76  3.000
 JZD  HBDA  CBD  CBB   110.34  3.000
 JZD  HBD   CBD  CBB   110.52  3.000
 JZD  OBH   CBD  CBB   108.77  3.000
 JZD  HBEA  CBE  HBE   107.67  3.000
 JZD  HBEA  CBE  OBI   109.74  3.000
 JZD  HBE   CBE  OBI   109.81  3.000
 JZD  OBI   CBE  CBC   108.78  3.000
 JZD  HBEA  CBE  CBC   110.34  3.000
 JZD  HBE   CBE  CBC   110.48  3.000
 JZD  CBV   OBH  CBD   114.72  3.000
 JZD  CBW   OBI  CBE   114.70  3.000
 JZD  CBT   CBJ  OAC   114.48  3.000
 JZD  CBT   CBJ  OAA   123.72  3.000
 JZD  OAC   CBJ  OAA   121.81  3.000
 JZD  CBU   CBK  OAD   114.35  3.000
 JZD  CBU   CBK  OAB   123.72  3.000
 JZD  OAD   CBK  OAB   121.92  3.000
 JZD  NBF   CBL  CAR   118.07  3.000
 JZD  NBF   CBL  CAQ   122.79  3.000
 JZD  CAR   CBL  CAQ   119.07  3.000
 JZD  NBG   CBM  CAT   122.85  3.000
 JZD  CAT   CBM  CAS   119.05  3.000
 JZD  NBG   CBM  CAS   118.04  3.000
 JZD  CBV   CBN  CAQ   122.49  3.000
 JZD  CBV   CBN  CLAE  118.31  3.000
 JZD  CAQ   CBN  CLAE  119.21  3.000
 JZD  CBV   CBO  CAR   122.18  3.000
 JZD  CBV   CBO  CLAF  118.39  3.000
 JZD  CAR   CBO  CLAF  119.40  3.000
 JZD  CBW   CBP  CAS   122.18  3.000
 JZD  CBW   CBP  CLAG  118.38  3.000
 JZD  CAS   CBP  CLAG  119.41  3.000
 JZD  CBW   CBQ  CAT   122.50  3.000
 JZD  CBW   CBQ  CLAH  118.32  3.000
 JZD  CAT   CBQ  CLAH  119.17  3.000
 JZD  CBT   CBR  NBF   122.44  3.000
 JZD  CBT   CBR  CAM   117.89  3.000
 JZD  NBF   CBR  CAM   119.65  3.000
 JZD  CBU   CBS  NBG   122.47  3.000
 JZD  CBU   CBS  CAN   117.84  3.000
 JZD  NBG   CBS  CAN   119.67  3.000
 JZD  CBR   CBT  CBJ   125.82  3.000
 JZD  CBR   CBT  CAO   119.04  3.000
 JZD  CBJ   CBT  CAO   115.13  3.000
 JZD  CBS   CBU  CBK   125.64  3.000
 JZD  CBS   CBU  CAP   119.16  3.000
 JZD  CBK   CBU  CAP   115.20  3.000
 JZD  CBO   CBV  CBN   116.73  3.000
 JZD  CBO   CBV  OBH   121.65  3.000
 JZD  CBN   CBV  OBH   121.62  3.000
 JZD  CBQ   CBW  CBP   116.71  3.000
 JZD  CBQ   CBW  OBI   121.72  3.000
 JZD  CBP   CBW  OBI   121.57  3.000
 JZD  HNBF  NBF  CBR   116.73  3.000
 JZD  HNBF  NBF  CBL   115.57  3.000
 JZD  CBR   NBF  CBL   127.57  3.000
 JZD  HNBG  NBG  CBS   116.91  3.000
 JZD  CBS   NBG  CBM   127.49  3.000
 JZD  HNBG  NBG  CBM   115.48  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
 JZD  CONST_01  CBT   CAO  CAK  CAI      0.00   0.0  0
 JZD  CONST_02  CBT   CBR  CAM  CAI      0.00   0.0  0
 JZD  CONST_03  CBU   CBS  CAN  CAJ      0.00   0.0  0
 JZD  CONST_04  CBU   CAP  CAL  CAJ      0.00   0.0  0
 JZD  CONST_05  CBR   CAM  CAI  CAK      0.00   0.0  0
 JZD  CONST_06  CBR   CBT  CAO  CAK      0.00   0.0  0
 JZD  CONST_07  CBS   CAN  CAJ  CAL      0.00   0.0  0
 JZD  CONST_08  CBS   CBU  CAP  CAL      0.00   0.0  0
 JZD  CONST_09  CAO   CAK  CAI  CAM      0.00   0.0  0
 JZD  CONST_10  CAO   CBT  CBR  CAM      0.00   0.0  0
 JZD  CONST_11  CAP   CAL  CAJ  CAN      0.00   0.0  0
 JZD  CONST_12  CAP   CBU  CBS  CAN      0.00   0.0  0
 JZD  CONST_13  CBO   CAR  CBL  CAQ      0.00   0.0  0
 JZD  CONST_14  CBO   CBV  CBN  CAQ      0.00   0.0  0
 JZD  CONST_15  CBN   CAQ  CBL  CAR      0.00   0.0  0
 JZD  CONST_16  CBN   CBV  CBO  CAR      0.00   0.0  0
 JZD  CONST_17  CBQ   CBW  CBP  CAS      0.00   0.0  0
 JZD  CONST_18  CBQ   CAT  CBM  CAS      0.00   0.0  0
 JZD  CONST_19  CBP   CBW  CBQ  CAT      0.00   0.0  0
 JZD  CONST_20  CBP   CAS  CBM  CAT      0.00   0.0  0
 JZD  CONST_21  CBV   CBN  CAQ  CBL      0.00   0.0  0
 JZD  CONST_22  CBV   CBO  CAR  CBL      0.00   0.0  0
 JZD  CONST_23  CBW   CBP  CAS  CBM      0.00   0.0  0
 JZD  CONST_24  CBW   CBQ  CAT  CBM      0.00   0.0  0
 JZD  CONST_25  CBL   CAQ  CBN  CLAE   180.00   0.0  0
 JZD  CONST_26  CBO   CBV  CBN  CLAE   180.00   0.0  0
 JZD  CONST_27  CBL   CAR  CBO  CLAF   180.00   0.0  0
 JZD  CONST_28  CBN   CBV  CBO  CLAF   180.00   0.0  0
 JZD  CONST_29  CBM   CAS  CBP  CLAG   180.00   0.0  0
 JZD  CONST_30  CBQ   CBW  CBP  CLAG   180.00   0.0  0
 JZD  CONST_31  CBM   CAT  CBQ  CLAH   180.00   0.0  0
 JZD  CONST_32  CBP   CBW  CBQ  CLAH   180.00   0.0  0
 JZD  CONST_33  NBF   CBR  CAM  CAI    180.00   0.0  0
 JZD  CONST_34  NBG   CBS  CAN  CAJ    180.00   0.0  0
 JZD  CONST_35  CBJ   CBT  CAO  CAK    180.00   0.0  0
 JZD  CONST_36  CBK   CBU  CAP  CAL    180.00   0.0  0
 JZD  CONST_37  CBJ   CBT  CBR  CAM    180.00   0.0  0
 JZD  CONST_38  CBK   CBU  CBS  CAN    180.00   0.0  0
 JZD  CONST_39  NBF   CBR  CBT  CAO    180.00   0.0  0
 JZD  CONST_40  NBG   CBS  CBU  CAP    180.00   0.0  0
 JZD  CONST_41  OBH   CBV  CBN  CAQ    180.00   0.0  0
 JZD  CONST_42  OBH   CBV  CBO  CAR    180.00   0.0  0
 JZD  CONST_43  OBI   CBW  CBP  CAS    180.00   0.0  0
 JZD  CONST_44  OBI   CBW  CBQ  CAT    180.00   0.0  0
 JZD  CONST_45  CBN   CAQ  CBL  NBF    180.00   0.0  0
 JZD  CONST_46  CBO   CAR  CBL  NBF    180.00   0.0  0
 JZD  CONST_47  CBP   CAS  CBM  NBG    180.00   0.0  0
 JZD  CONST_48  CBQ   CAT  CBM  NBG    180.00   0.0  0
 JZD  CONST_49  HAO   CAO  CAK  CAI    180.00   0.0  0
 JZD  CONST_50  HAP   CAP  CAL  CAJ    180.00   0.0  0
 JZD  CONST_51  HAM   CAM  CAI  CAK    180.00   0.0  0
 JZD  CONST_52  HAN   CAN  CAJ  CAL    180.00   0.0  0
 JZD  CONST_53  HAK   CAK  CAI  CAM    180.00   0.0  0
 JZD  CONST_54  HAL   CAL  CAJ  CAN    180.00   0.0  0
 JZD  CONST_55  HAI   CAI  CAK  CAO    180.00   0.0  0
 JZD  CONST_56  HAJ   CAJ  CAL  CAP    180.00   0.0  0
 JZD  CONST_57  HAR   CAR  CBL  CAQ    180.00   0.0  0
 JZD  CONST_58  HAQ   CAQ  CBL  CAR    180.00   0.0  0
 JZD  CONST_59  HAT   CAT  CBM  CAS    180.00   0.0  0
 JZD  CONST_60  HAS   CAS  CBM  CAT    180.00   0.0  0
 JZD  CONST_61  HOAC  OAC  CBJ  CBT    180.00   0.0  0
 JZD  CONST_62  HOAD  OAD  CBK  CBU    180.00   0.0  0
 JZD  Var_01    CBL   NBF  CBR  CAM    -25.77  30.0  1
 JZD  Var_02    CBM   NBG  CBS  CAN     26.23  30.0  2
 JZD  Var_03    CBR   NBF  CBL  CAQ    -31.58  30.0  2
 JZD  Var_04    CBS   NBG  CBM  CAS   -152.37  30.0  3
 JZD  Var_05    CBR   CBT  CBJ  OAA   -169.90  30.0  2
 JZD  Var_06    CAP   CBU  CBK  OAB    -13.26  30.0  2
 JZD  Var_07    CBN   CBV  OBH  CBD    -91.88  30.0  2
 JZD  Var_08    CBP   CBW  OBI  CBE    -91.22  30.0  1
 JZD  Var_09    HBD   CBD  OBH  CBV     61.63  30.0  1
 JZD  Var_10    HBE   CBE  OBI  CBW     59.27  30.0  3
 JZD  Var_11    CAZ   CAX  CAV  CAU    179.45  30.0  3
 JZD  Var_12    CBA   CAY  CAW  CAU   -179.99  30.0  1
 JZD  Var_13    CAY   CAW  CAU  CAV    179.04  30.0  2
 JZD  Var_14    CBB   CAZ  CAX  CAV    179.60  30.0  3
 JZD  Var_15    CAX   CAV  CAU  CAW    179.97  30.0  3
 JZD  Var_16    CBC   CBA  CAY  CAW    178.63  30.0  2
 JZD  Var_17    CBD   CBB  CAZ  CAX    179.62  30.0  3
 JZD  Var_18    CBE   CBC  CBA  CAY   -179.98  30.0  1
 JZD  Var_19    OBH   CBD  CBB  CAZ    179.39  30.0  3
 JZD  Var_20    OBI   CBE  CBC  CBA    178.92  30.0  2

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
 JZD  plan-1  CAI   0.020
 JZD  plan-1  CAK   0.020
 JZD  plan-1  CAM   0.020
 JZD  plan-1  CAO   0.020
 JZD  plan-1  CBJ   0.020
 JZD  plan-1  CBR   0.020
 JZD  plan-1  CBT   0.020
 JZD  plan-1  HAI   0.020
 JZD  plan-1  HAK   0.020
 JZD  plan-1  HAM   0.020
 JZD  plan-1  HAO   0.020
 JZD  plan-1  NBF   0.020
 JZD  plan-2  CAJ   0.020
 JZD  plan-2  CAL   0.020
 JZD  plan-2  CAN   0.020
 JZD  plan-2  CAP   0.020
 JZD  plan-2  CBK   0.020
 JZD  plan-2  CBS   0.020
 JZD  plan-2  CBU   0.020
 JZD  plan-2  HAJ   0.020
 JZD  plan-2  HAL   0.020
 JZD  plan-2  HAN   0.020
 JZD  plan-2  HAP   0.020
 JZD  plan-2  NBG   0.020
 JZD  plan-3  CLAE  0.020
 JZD  plan-3  CLAF  0.020
 JZD  plan-3  CAQ   0.020
 JZD  plan-3  CAR   0.020
 JZD  plan-3  OBH   0.020
 JZD  plan-3  CBL   0.020
 JZD  plan-3  CBN   0.020
 JZD  plan-3  CBO   0.020
 JZD  plan-3  CBV   0.020
 JZD  plan-3  HAQ   0.020
 JZD  plan-3  HAR   0.020
 JZD  plan-3  NBF   0.020
 JZD  plan-4  CAS   0.020
 JZD  plan-4  CAT   0.020
 JZD  plan-4  OBI   0.020
 JZD  plan-4  CBM   0.020
 JZD  plan-4  CBP   0.020
 JZD  plan-4  CBQ   0.020
 JZD  plan-4  CBW   0.020
 JZD  plan-4  HAS   0.020
 JZD  plan-4  HAT   0.020
 JZD  plan-4  CLAG  0.020
 JZD  plan-4  CLAH  0.020
 JZD  plan-4  NBG   0.020
 JZD  plan-5  OAA   0.020
 JZD  plan-5  OAC   0.020
 JZD  plan-5  CBJ   0.020
 JZD  plan-5  CBT   0.020
 JZD  plan-5  HOAC  0.020
 JZD  plan-6  OAB   0.020
 JZD  plan-6  OAD   0.020
 JZD  plan-6  CBK   0.020
 JZD  plan-6  CBU   0.020
 JZD  plan-6  HOAD  0.020

