# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 19:24:30 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
#   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  85  49  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.582  -10.9841  -3.0374   0.0473
 JZD  OAB   O   O      0  -0.583   10.9864  -2.8249  -0.5514
 JZD  OAC   O   OC    -1  -0.595  -11.0264  -2.7534  -2.1649
 JZD  OAD   O   OC    -1  -0.594   10.6012  -3.0710   1.6319
 JZD  CLAE  CL  CL     0  -0.102   -8.1225   1.2125   3.1679
 JZD  CLAF  CL  CL     0  -0.103   -8.8549   1.2069  -2.1421
 JZD  CAI   C   CR16   0  -0.265  -15.5276  -1.1303  -0.6699
 JZD  CAJ   C   CR16   0  -0.266   15.3127  -1.3719   1.4373
 JZD  CAK   C   CR16   0  -0.264  -15.1521  -1.9382  -1.7347
 JZD  CAL   C   CR16   0  -0.265   14.7400  -2.3957   2.1799
 JZD  CAM   C   CR16   0  -0.329  -14.5742  -0.7117   0.2430
 JZD  CAN   C   CR16   0  -0.331   14.5515  -0.6947   0.4994
 JZD  CAO   C   CR16   0  -0.295  -13.8291  -2.3392  -1.8465
 JZD  CAP   C   CR16   0  -0.295   13.4189  -2.7454   1.9429
 JZD  CAQ   C   CR16   0  -0.334  -10.3107   0.2051   1.9733
 JZD  CAR   C   CR16   0  -0.281  -10.6462   0.2111  -0.4063
 JZD  CAS   C   CR16   0  -0.336   10.6531   0.7638  -1.7021
 JZD  CAT   C   CR16   0  -0.281   10.5757   0.2305   0.6399
 JZD  CAU   C   CH2    0  -0.412    0.0300   1.8437  -0.2072
 JZD  CAV   C   CH2    0  -0.412   -1.2296   0.9861  -0.2116
 JZD  CAW   C   CH2    0  -0.422    1.3118   1.0353  -0.3635
 JZD  CAX   C   CH2    0  -0.411   -2.5085   1.8000  -0.0629
 JZD  CAY   C   CH2    0  -0.418    2.5706   1.8910  -0.2939
 JZD  CAZ   C   CH2    0  -0.434   -3.7672   0.9424  -0.0164
 JZD  CBA   C   CH2    0  -0.441    3.8526   1.0843  -0.4604
 JZD  CBB   C   CH2    0  -0.480   -5.0355   1.7753   0.1316
 JZD  CBC   C   CH2    0  -0.474    5.1062   1.9407  -0.3215
 JZD  CBD   C   CH2    0  -0.160   -6.2693   0.9053   0.2237
 JZD  CBE   C   CH2    0  -0.152    6.3651   1.1227  -0.5030
 JZD  OBH   O   O2     0  -0.475   -7.4107   1.7629   0.3614
 JZD  OBI   O   O2     0  -0.475    7.4936   1.9829  -0.3032
 JZD  CBJ   C   C      0   0.388  -11.4890  -2.6372  -1.0150
 JZD  CBK   C   C      0   0.389   11.2782  -2.7116   0.6512
 JZD  CBL   C   CR6    0   0.390  -11.1133  -0.1115   0.8712
 JZD  CBM   C   CR6    0   0.387   11.2584   0.1908  -0.5787
 JZD  CBN   C   CR6    0  -0.135   -9.0841   0.8116   1.7876
 JZD  CBO   C   CR6    0  -0.144   -9.4065   0.8030  -0.5534
 JZD  CBP   C   CR6    0  -0.139    9.4030   1.3430  -1.5983
 JZD  CBQ   C   CR6    0  -0.140    9.3194   0.8024   0.7040
 JZD  CBR   C   CR6    0   0.307  -13.2443  -1.1294   0.1396
 JZD  CBS   C   CR6    0   0.308   13.2246  -1.0574   0.2499
 JZD  CBT   C   CR6    0  -0.116  -12.8639  -1.9847  -0.9054
 JZD  CBU   C   CR6    0  -0.114   12.6512  -2.1229   0.9602
 JZD  CBV   C   CR6    0   0.438   -8.5919   1.1345   0.5256
 JZD  CBW   C   CR6    0   0.434    8.6986   1.3847  -0.3980
 JZD  HAI   H   HCR6   0   0.251  -16.5541  -0.8043  -0.5613
 JZD  HAJ   H   HCR6   0   0.251   16.3422  -1.0815   1.6033
 JZD  HAK   H   HCR6   0   0.245  -15.8821  -2.2543  -2.4687
 JZD  HAL   H   HCR6   0   0.245   15.3169  -2.9164   2.9332
 JZD  HAM   H   HCR6   0   0.255  -14.8561  -0.0450   1.0500
 JZD  HAN   H   HCR6   0   0.254   14.9840   0.1352  -0.0480
 JZD  HAO   H   HCR6   0   0.245  -13.5341  -2.9741  -2.6725
 JZD  HAP   H   HCR6   0   0.245   12.9697  -3.5483   2.5141
 JZD  HAQ   H   HCR6   0   0.284  -10.6497  -0.0261   2.9748
 JZD  HAR   H   HCR6   0   0.293  -11.2372   0.0069  -1.2869
 JZD  HAS   H   HCR6   0   0.281   11.1583   0.7506  -2.6596
 JZD  HAT   H   HCR6   0   0.291   11.0110  -0.1784   1.5398
 JZD  HAU   H   HCH2   0   0.204   -0.0330   2.5852  -1.0116
 JZD  HAUA  H   HCH2   0   0.204    0.0723   2.4156   0.7270
 JZD  HAV   H   HCH2   0   0.206   -1.2719   0.4055  -1.1401
 JZD  HAVA  H   HCH2   0   0.206   -1.1694   0.2532   0.6007
 JZD  HAW   H   HCH2   0   0.201    1.3545   0.2705   0.4206
 JZD  HAX   H   HCH2   0   0.207   -2.4505   2.4029   0.8504
 JZD  HAXA  H   HCH2   0   0.208   -2.5853   2.5132  -0.8910
 JZD  HAY   H   HCH2   0   0.202    2.5270   2.6659  -1.0677
 JZD  HAZ   H   HCH2   0   0.209   -3.8278   0.3372  -0.9277
 JZD  HAZA  H   HCH2   0   0.229   -3.6899   0.2333   0.8148
 JZD  HBA   H   HCH2   0   0.222    3.8744   0.2825   0.2856
 JZD  HBAA  H   HCH2   0   0.229    3.8472   0.5921  -1.4387
 JZD  HBB   H   HCH2   0   0.237   -4.9639   2.3952   1.0304
 JZD  HBBA  H   HCH2   0   0.240   -5.1309   2.4545  -0.7210
 JZD  HBC   H   HCH2   0   0.232    5.0865   2.7480  -1.0601
 JZD  HBCA  H   HCH2   0   0.232    5.1201   2.4102   0.6669
 JZD  HBD   H   HCH2   0   0.226   -6.3747   0.2873  -0.6747
 JZD  HBDA  H   HCH2   0   0.231   -6.2005   0.2347   1.0861
 JZD  HBE   H   HCH2   0   0.220    6.3925   0.3004   0.2199
 JZD  HBEA  H   HCH2   0   0.227    6.4015   0.6881  -1.5075
 JZD  HNBF  H   HNH1   0   0.405  -12.7391  -0.4861   2.0113
 JZD  HNBG  H   HNH1   0   0.403   13.0749   0.0565  -1.4586
 JZD  H37   H   HCH2   0   0.227    1.2885   0.4937  -1.3154
 JZD  H38   H   HCH2   0   0.222    2.5952   2.4209   0.6646
 JZD  CLAH  CL  CL     0  -0.092    8.4962   0.8512   2.2229
 JZD  NBG   N   NH1    0  -0.792   12.5226  -0.3303  -0.7097
 JZD  NBF   N   NH1    0  -0.790  -12.3460  -0.6678   1.1010
 JZD  CLAG  CL  CL     0  -0.086    8.6861   2.0584  -2.9958

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   deloc     1.242  0.020  1.242
 JZD  OAB   CBK   deloc     1.243  0.020  1.243
 JZD  CLAE  CBN   single    1.729  0.020  1.729
 JZD  CLAF  CBO   single    1.730  0.020  1.730
 JZD  CAI   CAK   aromatic  1.388  0.020  1.388
 JZD  CAI   HAI   single    0.930  0.020  1.080
 JZD  CAJ   CAN   aromatic  1.385  0.020  1.385
 JZD  CAJ   HAJ   single    0.930  0.020  1.080
 JZD  CAK   HAK   single    0.930  0.020  1.080
 JZD  CAL   CAJ   aromatic  1.388  0.020  1.388
 JZD  CAL   HAL   single    0.930  0.020  1.080
 JZD  CAM   CAI   aromatic  1.385  0.020  1.385
 JZD  CAM   HAM   single    0.930  0.020  1.080
 JZD  CAN   HAN   single    0.930  0.020  1.080
 JZD  CAO   CAK   aromatic  1.387  0.020  1.387
 JZD  CAO   HAO   single    0.930  0.020  1.080
 JZD  CAP   CAL   aromatic  1.387  0.020  1.387
 JZD  CAP   CBU   aromatic  1.394  0.020  1.394
 JZD  CAP   HAP   single    0.930  0.020  1.080
 JZD  CAQ   CBL   aromatic  1.400  0.020  1.400
 JZD  CAQ   HAQ   single    0.930  0.020  1.080
 JZD  CAR   CBL   aromatic  1.398  0.020  1.398
 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  1.382  0.020  1.382
 JZD  CAT   HAT   single    0.930  0.020  1.080
 JZD  CAU   CAV   single    1.524  0.020  1.524
 JZD  CAU   HAU   single    0.970  0.020  1.090
 JZD  CAU   HAUA  single    0.970  0.020  1.090
 JZD  CAV   CAX   single    1.523  0.020  1.523
 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    1.524  0.020  1.524
 JZD  CAX   HAX   single    0.970  0.020  1.090
 JZD  CAX   HAXA  single    0.970  0.020  1.090
 JZD  CAY   CAW   single    1.524  0.020  1.524
 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    1.434  0.020  1.434
 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    1.394  0.020  1.394
 JZD  NBF   HNBF  single    0.890  0.020  1.040
 JZD  NBG   CBM   single    1.374  0.020  1.374
 JZD  NBG   HNBG  single    0.890  0.020  1.040
 JZD  OBH   CBV   single    1.348  0.020  1.348
 JZD  OBI   CBE   single    1.433  0.020  1.433
 JZD  CBJ   OAC   deloc     1.245  0.020  1.245
 JZD  CBJ   CBT   single    1.526  0.020  1.526
 JZD  CBK   OAD   deloc     1.245  0.020  1.245
 JZD  CBK   CBU   single    1.526  0.020  1.526
 JZD  CBL   NBF   single    1.372  0.020  1.372
 JZD  CBM   CAS   aromatic  1.399  0.020  1.399
 JZD  CBM   CAT   aromatic  1.397  0.020  1.397
 JZD  CBN   CAQ   aromatic  1.381  0.020  1.381
 JZD  CBO   CAR   aromatic  1.382  0.020  1.382
 JZD  CBP   CLAG  single    1.726  0.020  1.726
 JZD  CBP   CBW   aromatic  1.392  0.020  1.392
 JZD  CBQ   CLAH  single    1.728  0.020  1.728
 JZD  CBQ   CBW   aromatic  1.392  0.020  1.392
 JZD  CBR   CAM   aromatic  1.398  0.020  1.398
 JZD  CBR   CBT   aromatic  1.403  0.020  1.403
 JZD  CBS   CAN   aromatic  1.398  0.020  1.398
 JZD  CBS   NBG   single    1.394  0.020  1.394
 JZD  CBT   CAO   aromatic  1.394  0.020  1.394
 JZD  CBU   CBS   aromatic  1.403  0.020  1.403
 JZD  CBV   CBN   aromatic  1.393  0.020  1.393
 JZD  CBV   CBO   aromatic  1.392  0.020  1.392
 JZD  CBW   OBI   single    1.349  0.020  1.349
 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  HAI   CAI  CAM   119.72  3.000
 JZD  CAM   CAI  CAK   119.69  3.000
 JZD  HAI   CAI  CAK   120.57  3.000
 JZD  HAJ   CAJ  CAN   119.70  3.000
 JZD  HAJ   CAJ  CAL   120.54  3.000
 JZD  CAN   CAJ  CAL   119.74  3.000
 JZD  HAK   CAK  CAO   120.29  3.000
 JZD  CAO   CAK  CAI   119.21  3.000
 JZD  HAK   CAK  CAI   120.50  3.000
 JZD  HAL   CAL  CAP   120.36  3.000
 JZD  CAP   CAL  CAJ   119.17  3.000
 JZD  HAL   CAL  CAJ   120.47  3.000
 JZD  HAM   CAM  CBR   119.09  3.000
 JZD  CBR   CAM  CAI   121.06  3.000
 JZD  HAM   CAM  CAI   119.85  3.000
 JZD  HAN   CAN  CBS   119.16  3.000
 JZD  CBS   CAN  CAJ   121.05  3.000
 JZD  HAN   CAN  CAJ   119.80  3.000
 JZD  HAO   CAO  CBT   118.39  3.000
 JZD  CBT   CAO  CAK   122.18  3.000
 JZD  HAO   CAO  CAK   119.40  3.000
 JZD  HAP   CAP  CBU   118.33  3.000
 JZD  HAP   CAP  CAL   119.47  3.000
 JZD  CBU   CAP  CAL   122.17  3.000
 JZD  HAQ   CAQ  CBN   119.77  3.000
 JZD  CBN   CAQ  CBL   120.19  3.000
 JZD  HAQ   CAQ  CBL   120.04  3.000
 JZD  HAR   CAR  CBO   119.02  3.000
 JZD  CBO   CAR  CBL   119.74  3.000
 JZD  HAR   CAR  CBL   121.24  3.000
 JZD  HAS   CAS  CBP   119.59  3.000
 JZD  HAS   CAS  CBM   120.21  3.000
 JZD  CBP   CAS  CBM   120.19  3.000
 JZD  HAT   CAT  CBQ   118.98  3.000
 JZD  HAT   CAT  CBM   121.26  3.000
 JZD  CBQ   CAT  CBM   119.76  3.000
 JZD  HAUA  CAU  HAU   105.95  3.000
 JZD  HAUA  CAU  CAW   109.38  3.000
 JZD  HAU   CAU  CAW   109.39  3.000
 JZD  CAW   CAU  CAV   113.36  3.000
 JZD  HAUA  CAU  CAV   109.15  3.000
 JZD  HAU   CAU  CAV   109.34  3.000
 JZD  HAVA  CAV  HAV   106.01  3.000
 JZD  HAVA  CAV  CAX   109.34  3.000
 JZD  HAV   CAV  CAX   109.48  3.000
 JZD  HAVA  CAV  CAU   109.20  3.000
 JZD  HAV   CAV  CAU   109.42  3.000
 JZD  CAX   CAV  CAU   113.14  3.000
 JZD  H37   CAW  HAW   106.11  3.000
 JZD  H37   CAW  CAY   109.57  3.000
 JZD  HAW   CAW  CAY   109.09  3.000
 JZD  H37   CAW  CAU   109.48  3.000
 JZD  CAY   CAW  CAU   113.10  3.000
 JZD  HAW   CAW  CAU   109.24  3.000
 JZD  HAXA  CAX  HAX   105.99  3.000
 JZD  HAXA  CAX  CAZ   109.36  3.000
 JZD  HAX   CAX  CAZ   109.14  3.000
 JZD  HAXA  CAX  CAV   109.45  3.000
 JZD  HAX   CAX  CAV   109.32  3.000
 JZD  CAZ   CAX  CAV   113.32  3.000
 JZD  H38   CAY  HAY   106.06  3.000
 JZD  H38   CAY  CBA   109.44  3.000
 JZD  HAY   CAY  CBA   109.30  3.000
 JZD  H38   CAY  CAW   109.28  3.000
 JZD  CBA   CAY  CAW   113.12  3.000
 JZD  HAY   CAY  CAW   109.39  3.000
 JZD  HAZA  CAZ  HAZ   106.11  3.000
 JZD  HAZA  CAZ  CBB   109.81  3.000
 JZD  HAZ   CAZ  CBB   109.66  3.000
 JZD  HAZA  CAZ  CAX   109.22  3.000
 JZD  HAZ   CAZ  CAX   109.34  3.000
 JZD  CBB   CAZ  CAX   112.50  3.000
 JZD  HBAA  CBA  HBA   106.23  3.000
 JZD  HBAA  CBA  CBC   109.75  3.000
 JZD  HBA   CBA  CBC   109.44  3.000
 JZD  CBC   CBA  CAY   112.61  3.000
 JZD  HBAA  CBA  CAY   109.35  3.000
 JZD  HBA   CBA  CAY   109.26  3.000
 JZD  HBBA  CBB  HBB   107.10  3.000
 JZD  HBBA  CBB  CBD   109.47  3.000
 JZD  HBB   CBB  CBD   109.22  3.000
 JZD  HBBA  CBB  CAZ   109.64  3.000
 JZD  HBB   CBB  CAZ   109.56  3.000
 JZD  CBD   CBB  CAZ   111.74  3.000
 JZD  HBCA  CBC  HBC   107.06  3.000
 JZD  HBCA  CBC  CBE   109.26  3.000
 JZD  HBC   CBC  CBE   109.45  3.000
 JZD  CBE   CBC  CBA   111.70  3.000
 JZD  HBCA  CBC  CBA   109.50  3.000
 JZD  HBC   CBC  CBA   109.76  3.000
 JZD  HBDA  CBD  HBD   107.85  3.000
 JZD  HBDA  CBD  OBH   109.92  3.000
 JZD  HBD   CBD  OBH   109.85  3.000
 JZD  HBDA  CBD  CBB   110.43  3.000
 JZD  HBD   CBD  CBB   110.67  3.000
 JZD  OBH   CBD  CBB   108.13  3.000
 JZD  HBEA  CBE  HBE   107.85  3.000
 JZD  HBEA  CBE  OBI   109.87  3.000
 JZD  HBE   CBE  OBI   109.81  3.000
 JZD  OBI   CBE  CBC   108.31  3.000
 JZD  HBEA  CBE  CBC   110.64  3.000
 JZD  HBE   CBE  CBC   110.35  3.000
 JZD  CBV   OBH  CBD   115.49  3.000
 JZD  CBW   OBI  CBE   115.32  3.000
 JZD  CBT   CBJ  OAC   116.18  3.000
 JZD  CBT   CBJ  OAA   116.26  3.000
 JZD  OAC   CBJ  OAA   127.50  3.000
 JZD  CBU   CBK  OAD   116.19  3.000
 JZD  CBU   CBK  OAB   116.26  3.000
 JZD  OAD   CBK  OAB   127.48  3.000
 JZD  NBF   CBL  CAR   123.16  3.000
 JZD  NBF   CBL  CAQ   118.36  3.000
 JZD  CAR   CBL  CAQ   118.41  3.000
 JZD  NBG   CBM  CAT   122.93  3.000
 JZD  CAT   CBM  CAS   118.51  3.000
 JZD  NBG   CBM  CAS   118.49  3.000
 JZD  CBV   CBN  CAQ   122.52  3.000
 JZD  CBV   CBN  CLAE  118.23  3.000
 JZD  CAQ   CBN  CLAE  119.24  3.000
 JZD  CBV   CBO  CAR   122.99  3.000
 JZD  CBV   CBO  CLAF  118.02  3.000
 JZD  CAR   CBO  CLAF  118.95  3.000
 JZD  CBW   CBP  CAS   122.35  3.000
 JZD  CBW   CBP  CLAG  118.39  3.000
 JZD  CAS   CBP  CLAG  119.26  3.000
 JZD  CBW   CBQ  CAT   122.80  3.000
 JZD  CBW   CBQ  CLAH  118.12  3.000
 JZD  CAT   CBQ  CLAH  119.04  3.000
 JZD  CBT   CBR  NBF   122.73  3.000
 JZD  CBT   CBR  CAM   119.69  3.000
 JZD  NBF   CBR  CAM   117.58  3.000
 JZD  CBU   CBS  NBG   122.61  3.000
 JZD  CBU   CBS  CAN   119.64  3.000
 JZD  NBG   CBS  CAN   117.75  3.000
 JZD  CBR   CBT  CBJ   123.96  3.000
 JZD  CBR   CBT  CAO   118.05  3.000
 JZD  CBJ   CBT  CAO   117.82  3.000
 JZD  CBS   CBU  CBK   123.94  3.000
 JZD  CBS   CBU  CAP   118.10  3.000
 JZD  CBK   CBU  CAP   117.79  3.000
 JZD  CBO   CBV  CBN   116.13  3.000
 JZD  CBO   CBV  OBH   121.96  3.000
 JZD  CBN   CBV  OBH   121.88  3.000
 JZD  CBQ   CBW  CBP   116.37  3.000
 JZD  CBQ   CBW  OBI   121.89  3.000
 JZD  CBP   CBW  OBI   121.73  3.000
 JZD  HNBG  NBG  CBS   115.84  3.000
 JZD  CBS   NBG  CBM   126.57  3.000
 JZD  HNBG  NBG  CBM   115.45  3.000
 JZD  HNBF  NBF  CBR   115.54  3.000
 JZD  HNBF  NBF  CBL   115.38  3.000
 JZD  CBR   NBF  CBL   126.70  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  Var_01    CBL  NBF  CBR  CAM   -131.35  30.0  2
 JZD  Var_02    CBM  NBG  CBS  CAN   -132.55  30.0  2
 JZD  Var_03    CBR  NBF  CBL  CAQ   -175.44  30.0  2
 JZD  Var_04    CBS  NBG  CBM  CAS   -172.89  30.0  1
 JZD  Var_05    CBR  CBT  CBJ  OAA     39.08  30.0  2
 JZD  Var_06    CAP  CBU  CBK  OAB   -135.38  30.0  2
 JZD  Var_07    CBN  CBV  OBH  CBD     90.18  30.0  2
 JZD  Var_08    CBP  CBW  OBI  CBE     92.64  30.0  2
 JZD  Var_09    HBD  CBD  OBH  CBV     62.39  30.0  1
 JZD  Var_10    HBE  CBE  OBI  CBW     57.73  30.0  3
 JZD  Var_11    CAZ  CAX  CAV  CAU   -177.92  30.0  3
 JZD  Var_12    CBA  CAY  CAW  CAU   -179.58  30.0  1
 JZD  Var_13    CAY  CAW  CAU  CAV   -177.35  30.0  1
 JZD  Var_14    CBB  CAZ  CAX  CAV   -179.95  30.0  3
 JZD  Var_15    CAX  CAV  CAU  CAW   -179.68  30.0  3
 JZD  Var_16    CBC  CBA  CAY  CAW   -177.22  30.0  1
 JZD  Var_17    CBD  CBB  CAZ  CAX   -178.04  30.0  3
 JZD  Var_18    CBE  CBC  CBA  CAY   -179.47  30.0  1
 JZD  Var_19    OBH  CBD  CBB  CAZ    179.95  30.0  3
 JZD  Var_20    OBI  CBE  CBC  CBA   -177.62  30.0  1

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  CLAH  0.020
 JZD  plan-4  NBG   0.020
 JZD  plan-4  CLAG  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-6  OAB   0.020
 JZD  plan-6  OAD   0.020
 JZD  plan-6  CBK   0.020
 JZD  plan-6  CBU   0.020

