# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 14:27:44 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 2,2'-{heptane-1,7-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(OCCCCCCCOc3c(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
 JZE  JZE  '2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid'  ligand  75  45  .  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_JZE
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
 JZE  C1    C   C     0   0.506   -8.5943  -2.5066  -0.8132
 JZE  N1    N   NH1   0  -0.797   -9.7004  -0.6156   1.1603
 JZE  O1    O   O     0  -0.423   -7.9777  -2.7742   0.1878
 JZE  CL1   CL  CL    0  -0.090   -5.5352   1.3464   3.2834
 JZE  C2    C   CR6   0  -0.106   -9.9976  -2.0194  -0.8302
 JZE  N2    N   NH1   0  -0.796    9.7816  -0.5809  -1.0654
 JZE  O2    O   OH1   0  -0.588   -8.0977  -2.6524  -2.0353
 JZE  CL2   CL  CL    0  -0.091   -6.3334   1.5882  -2.0111
 JZE  C3    C   CR16  0  -0.260  -10.8652  -2.5076  -1.8090
 JZE  O3    O   O2    0  -0.472   -4.8723   2.0443   0.4998
 JZE  CL3   CL  CL    0  -0.091    5.7180   1.4595  -3.3145
 JZE  C4    C   CR16  0  -0.260  -12.2224  -2.2436  -1.7627
 JZE  O4    O   O2    0  -0.472    4.9379   2.0819  -0.5431
 JZE  CL4   CL  CL    0  -0.091    6.2935   1.5597   2.0134
 JZE  C5    C   CR16  0  -0.243  -12.7264  -1.4654  -0.7282
 JZE  O5    O   OH1   0  -0.588    7.9411  -2.7241   1.9215
 JZE  C6    C   CR16  0  -0.328  -11.8747  -0.9302   0.2207
 JZE  O6    O   O     0  -0.422    7.9585  -2.7452  -0.3079
 JZE  C7    C   CR6   0   0.347  -10.5026  -1.1885   0.1850
 JZE  C8    C   CR6   0   0.355   -8.4968   0.0355   0.9551
 JZE  C9    C   CR16  0  -0.309   -7.6994   0.3188   2.0647
 JZE  C10   C   CR6   0  -0.135   -6.5011   0.9856   1.8989
 JZE  C11   C   CR16  0  -0.288   -8.0723   0.4508  -0.3069
 JZE  C12   C   CR6   0  -0.136   -6.8526   1.0889  -0.4416
 JZE  C13   C   CR6   0   0.450   -6.0382   1.3851   0.6471
 JZE  C14   C   CH2   0  -0.146   -3.7222   1.2081   0.3184
 JZE  C15   C   CH2   0  -0.464   -2.4972   2.0880   0.2143
 JZE  C16   C   CH2   0  -0.427   -1.2306   1.2552   0.0561
 JZE  C17   C   CH2   0  -0.413    0.0288   2.1055  -0.0498
 JZE  C18   C   CH2   0  -0.427    1.2918   1.2656  -0.1876
 JZE  C19   C   CH2   0  -0.464    2.5566   2.1090  -0.2992
 JZE  C20   C   CH2   0  -0.146    3.7849   1.2374  -0.4282
 JZE  C21   C   CR6   0   0.449    6.1094   1.4260  -0.6595
 JZE  C22   C   CR6   0  -0.135    6.6249   1.0597  -1.9008
 JZE  C23   C   CR16  0  -0.307    7.8270   0.3923  -2.0339
 JZE  C24   C   CR6   0  -0.134    6.8748   1.0962   0.4549
 JZE  C25   C   CR16  0  -0.287    8.0956   0.4543   0.3548
 JZE  C26   C   CR6   0   0.354    8.5727   0.0725  -0.8989
 JZE  C27   C   CR6   0   0.348   10.5111  -1.2198  -0.0748
 JZE  C28   C   CR16  0  -0.330   11.8882  -0.9945  -0.0145
 JZE  C29   C   CR16  0  -0.243   12.6677  -1.5975   0.9556
 JZE  C30   C   CR16  0  -0.261   12.0846  -2.4135   1.9169
 JZE  C31   C   CR16  0  -0.260   10.7213  -2.6446   1.8681
 JZE  C32   C   CR6   0  -0.105    9.9267  -2.0861   0.8654
 JZE  C33   C   C     0   0.505    8.5163  -2.5355   0.7402
 JZE  HN1   H   HNH1  0   0.405  -10.1651  -0.3969   2.0276
 JZE  HN2   H   HNH1  0   0.405   10.3013  -0.3243  -1.8899
 JZE  HO2   H   HOH1  0   0.486   -7.2101  -3.0386  -1.9865
 JZE  H3    H   HCR6  0   0.271  -10.4786  -3.1355  -2.6005
 JZE  H4    H   HCR6  0   0.263  -12.8798  -2.6473  -2.5204
 JZE  H5    H   HCR6  0   0.269  -13.7858  -1.2522  -0.6719
 JZE  HO5   H   HOH1  0   0.486    7.0496  -3.0845   1.7993
 JZE  H6    H   HCR6  0   0.273  -12.2686  -0.2895   1.0002
 JZE  H9    H   HCR6  0   0.295   -8.0154   0.0117   3.0530
 JZE  H11   H   HCR6  0   0.303   -8.6869   0.2962  -1.1832
 JZE  H14   H   HCH2  0   0.218   -3.6250   0.5199   1.1646
 JZE  H14A  H   HCH2  0   0.219   -3.8404   0.6045  -0.5880
 JZE  H15   H   HCH2  0   0.229   -2.6043   2.7661  -0.6378
 JZE  H15A  H   HCH2  0   0.229   -2.4194   2.7098   1.1111
 JZE  H16   H   HCH2  0   0.218   -1.1335   0.5721   0.9067
 JZE  H16A  H   HCH2  0   0.218   -1.3156   0.6223  -0.8339
 JZE  H17   H   HCH2  0   0.215   -0.0580   2.7801  -0.9083
 JZE  H17A  H   HCH2  0   0.215    0.1120   2.7464   0.8345
 JZE  H18   H   HCH2  0   0.218    1.3752   0.5938   0.6734
 JZE  H18A  H   HCH2  0   0.218    1.2030   0.6209  -1.0687
 JZE  H19   H   HCH2  0   0.229    2.4837   2.7694  -1.1684
 JZE  H19A  H   HCH2  0   0.229    2.6533   2.7494   0.5828
 JZE  H20   H   HCH2  0   0.218    3.7067   0.5948  -1.3114
 JZE  H20A  H   HCH2  0   0.219    3.8862   0.5863   0.4470
 JZE  H23   H   HCR6  0   0.294    8.1834   0.1097  -3.0156
 JZE  H25   H   HCR6  0   0.304    8.6713   0.2696   1.2515
 JZE  H28   H   HCR6  0   0.273   12.3435  -0.3257  -0.7348
 JZE  H29   H   HCR6  0   0.268   13.7330  -1.4081   0.9745
 JZE  H30   H   HCR6  0   0.263   12.6855  -2.8710   2.6904
 JZE  H31   H   HCR6  0   0.271   10.2718  -3.3018   2.6003

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
 JZE  O1   C1    double    1.206  0.020  1.206
 JZE  C2   C1    single    1.486  0.020  1.486
 JZE  C1   O2    single    1.327  0.020  1.327
 JZE  C7   N1    single    1.387  0.020  1.387
 JZE  N1   C8    single    1.384  0.020  1.384
 JZE  N1   HN1   single    0.890  0.020  1.040
 JZE  C10  CL1   single    1.726  0.020  1.726
 JZE  C3   C2    aromatic  1.396  0.020  1.396
 JZE  C2   C7    aromatic  1.406  0.020  1.406
 JZE  C26  N2    single    1.384  0.020  1.384
 JZE  N2   C27   single    1.386  0.020  1.386
 JZE  N2   HN2   single    0.890  0.020  1.040
 JZE  O2   HO2   single    0.850  0.020  0.980
 JZE  C12  CL2   single    1.727  0.020  1.727
 JZE  C4   C3    aromatic  1.383  0.020  1.383
 JZE  C3   H3    single    0.930  0.020  1.080
 JZE  C13  O3    single    1.347  0.020  1.347
 JZE  O3   C14   single    1.433  0.020  1.433
 JZE  CL3  C22   single    1.726  0.020  1.726
 JZE  C4   C5    aromatic  1.389  0.020  1.389
 JZE  C4   H4    single    0.930  0.020  1.080
 JZE  C20  O4    single    1.434  0.020  1.434
 JZE  O4   C21   single    1.348  0.020  1.348
 JZE  CL4  C24   single    1.727  0.020  1.727
 JZE  C5   C6    aromatic  1.383  0.020  1.383
 JZE  C5   H5    single    0.930  0.020  1.080
 JZE  C33  O5    single    1.327  0.020  1.327
 JZE  O5   HO5   single    0.850  0.020  0.980
 JZE  C6   C7    aromatic  1.397  0.020  1.397
 JZE  C6   H6    single    0.930  0.020  1.080
 JZE  O6   C33   double    1.206  0.020  1.206
 JZE  C8   C9    aromatic  1.396  0.020  1.396
 JZE  C8   C11   aromatic  1.395  0.020  1.395
 JZE  C9   C10   aromatic  1.381  0.020  1.381
 JZE  C9   H9    single    0.930  0.020  1.080
 JZE  C10  C13   aromatic  1.393  0.020  1.393
 JZE  C11  C12   aromatic  1.383  0.020  1.383
 JZE  C11  H11   single    0.930  0.020  1.080
 JZE  C12  C13   aromatic  1.391  0.020  1.391
 JZE  C14  C15   single    1.512  0.020  1.512
 JZE  C14  H14   single    0.970  0.020  1.090
 JZE  C14  H14A  single    0.970  0.020  1.090
 JZE  C15  C16   single    1.524  0.020  1.524
 JZE  C15  H15   single    0.970  0.020  1.090
 JZE  C15  H15A  single    0.970  0.020  1.090
 JZE  C16  C17   single    1.523  0.020  1.523
 JZE  C16  H16   single    0.970  0.020  1.090
 JZE  C16  H16A  single    0.970  0.020  1.090
 JZE  C17  C18   single    1.523  0.020  1.523
 JZE  C17  H17   single    0.970  0.020  1.090
 JZE  C17  H17A  single    0.970  0.020  1.090
 JZE  C18  C19   single    1.524  0.020  1.524
 JZE  C18  H18   single    0.970  0.020  1.090
 JZE  C18  H18A  single    0.970  0.020  1.090
 JZE  C19  C20   single    1.512  0.020  1.512
 JZE  C19  H19   single    0.970  0.020  1.090
 JZE  C19  H19A  single    0.970  0.020  1.090
 JZE  C20  H20   single    0.970  0.020  1.090
 JZE  C20  H20A  single    0.970  0.020  1.090
 JZE  C21  C22   aromatic  1.393  0.020  1.393
 JZE  C21  C24   aromatic  1.392  0.020  1.392
 JZE  C22  C23   aromatic  1.381  0.020  1.381
 JZE  C23  C26   aromatic  1.395  0.020  1.395
 JZE  C23  H23   single    0.930  0.020  1.080
 JZE  C24  C25   aromatic  1.383  0.020  1.383
 JZE  C25  C26   aromatic  1.395  0.020  1.395
 JZE  C25  H25   single    0.930  0.020  1.080
 JZE  C28  C27   aromatic  1.397  0.020  1.397
 JZE  C27  C32   aromatic  1.406  0.020  1.406
 JZE  C28  C29   aromatic  1.383  0.020  1.383
 JZE  C28  H28   single    0.930  0.020  1.080
 JZE  C29  C30   aromatic  1.389  0.020  1.389
 JZE  C29  H29   single    0.930  0.020  1.080
 JZE  C30  C31   aromatic  1.384  0.020  1.384
 JZE  C30  H30   single    0.930  0.020  1.080
 JZE  C32  C31   aromatic  1.396  0.020  1.396
 JZE  C31  H31   single    0.930  0.020  1.080
 JZE  C32  C33   single    1.486  0.020  1.486

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
 JZE  O2    C1   C2   112.27  3.000
 JZE  O2    C1   O1   123.28  3.000
 JZE  C2    C1   O1   124.42  3.000
 JZE  HN1   N1   C8   115.25  3.000
 JZE  HN1   N1   C7   115.35  3.000
 JZE  C8    N1   C7   126.39  3.000
 JZE  C7    C2   C3   119.33  3.000
 JZE  C7    C2   C1   121.66  3.000
 JZE  C3    C2   C1   118.71  3.000
 JZE  HN2   N2   C27  115.51  3.000
 JZE  HN2   N2   C26  115.37  3.000
 JZE  C27   N2   C26  126.24  3.000
 JZE  HO2   O2   C1   109.88  3.000
 JZE  H3    C3   C4   119.07  3.000
 JZE  H3    C3   C2   119.60  3.000
 JZE  C4    C3   C2   121.29  3.000
 JZE  C14   O3   C13  115.00  3.000
 JZE  H4    C4   C5   120.69  3.000
 JZE  H4    C4   C3   120.11  3.000
 JZE  C5    C4   C3   119.19  3.000
 JZE  C21   O4   C20  114.79  3.000
 JZE  H5    C5   C6   119.41  3.000
 JZE  H5    C5   C4   120.28  3.000
 JZE  C6    C5   C4   120.29  3.000
 JZE  HO5   O5   C33  109.83  3.000
 JZE  H6    C6   C7   119.02  3.000
 JZE  H6    C6   C5   119.92  3.000
 JZE  C7    C6   C5   121.06  3.000
 JZE  C6    C7   C2   118.73  3.000
 JZE  C6    C7   N1   118.29  3.000
 JZE  C2    C7   N1   122.98  3.000
 JZE  C11   C8   C9   119.02  3.000
 JZE  C11   C8   N1   122.62  3.000
 JZE  C9    C8   N1   118.34  3.000
 JZE  H9    C9   C10  120.00  3.000
 JZE  H9    C9   C8   120.11  3.000
 JZE  C10   C9   C8   119.88  3.000
 JZE  C13   C10  C9   122.32  3.000
 JZE  C13   C10  CL1  118.34  3.000
 JZE  C9    C10  CL1  119.34  3.000
 JZE  H11   C11  C12  119.22  3.000
 JZE  H11   C11  C8   121.17  3.000
 JZE  C12   C11  C8   119.60  3.000
 JZE  C13   C12  C11  122.56  3.000
 JZE  C13   C12  CL2  118.26  3.000
 JZE  C11   C12  CL2  119.15  3.000
 JZE  C12   C13  C10  116.58  3.000
 JZE  C12   C13  O3   121.67  3.000
 JZE  C10   C13  O3   121.74  3.000
 JZE  H14A  C14  H14  107.62  3.000
 JZE  H14A  C14  C15  110.55  3.000
 JZE  H14   C14  C15  110.31  3.000
 JZE  H14A  C14  O3   109.85  3.000
 JZE  H14   C14  O3   109.89  3.000
 JZE  C15   C14  O3   108.62  3.000
 JZE  H15A  C15  H15  107.04  3.000
 JZE  H15A  C15  C16  109.66  3.000
 JZE  H15   C15  C16  109.83  3.000
 JZE  H15A  C15  C14  109.38  3.000
 JZE  H15   C15  C14  109.58  3.000
 JZE  C16   C15  C14  111.26  3.000
 JZE  H16A  C16  H16  106.11  3.000
 JZE  H16A  C16  C17  109.28  3.000
 JZE  H16   C16  C17  109.20  3.000
 JZE  H16A  C16  C15  109.61  3.000
 JZE  H16   C16  C15  109.50  3.000
 JZE  C17   C16  C15  112.91  3.000
 JZE  H17A  C17  H17  106.17  3.000
 JZE  H17A  C17  C18  109.43  3.000
 JZE  H17   C17  C18  109.54  3.000
 JZE  H17A  C17  C16  109.47  3.000
 JZE  H17   C17  C16  109.44  3.000
 JZE  C18   C17  C16  112.59  3.000
 JZE  H18A  C18  H18  106.11  3.000
 JZE  H18A  C18  C19  109.51  3.000
 JZE  H18   C18  C19  109.50  3.000
 JZE  H18A  C18  C17  109.28  3.000
 JZE  H18   C18  C17  109.28  3.000
 JZE  C19   C18  C17  112.93  3.000
 JZE  H19A  C19  H19  107.03  3.000
 JZE  H19A  C19  C20  109.54  3.000
 JZE  H19   C19  C20  109.54  3.000
 JZE  H19A  C19  C18  109.76  3.000
 JZE  H19   C19  C18  109.68  3.000
 JZE  C20   C19  C18  111.19  3.000
 JZE  H20A  C20  H20  107.59  3.000
 JZE  H20A  C20  C19  110.47  3.000
 JZE  H20   C20  C19  110.43  3.000
 JZE  H20A  C20  O4   109.86  3.000
 JZE  H20   C20  O4   109.78  3.000
 JZE  C19   C20  O4   108.70  3.000
 JZE  C24   C21  C22  116.60  3.000
 JZE  C24   C21  O4   121.62  3.000
 JZE  C22   C21  O4   121.77  3.000
 JZE  C23   C22  C21  122.33  3.000
 JZE  C23   C22  CL3  119.35  3.000
 JZE  C21   C22  CL3  118.32  3.000
 JZE  H23   C23  C26  120.15  3.000
 JZE  H23   C23  C22  120.01  3.000
 JZE  C26   C23  C22  119.84  3.000
 JZE  C25   C24  C21  122.52  3.000
 JZE  C25   C24  CL4  119.16  3.000
 JZE  C21   C24  CL4  118.29  3.000
 JZE  H25   C25  C26  121.10  3.000
 JZE  H25   C25  C24  119.28  3.000
 JZE  C26   C25  C24  119.61  3.000
 JZE  C25   C26  C23  119.06  3.000
 JZE  C25   C26  N2   122.42  3.000
 JZE  C23   C26  N2   118.50  3.000
 JZE  C32   C27  C28  118.72  3.000
 JZE  C32   C27  N2   122.90  3.000
 JZE  C28   C27  N2   118.38  3.000
 JZE  H28   C28  C29  119.92  3.000
 JZE  H28   C28  C27  119.03  3.000
 JZE  C29   C28  C27  121.05  3.000
 JZE  H29   C29  C30  120.26  3.000
 JZE  H29   C29  C28  119.40  3.000
 JZE  C30   C29  C28  120.33  3.000
 JZE  H30   C30  C31  120.15  3.000
 JZE  H30   C30  C29  120.69  3.000
 JZE  C31   C30  C29  119.17  3.000
 JZE  H31   C31  C32  119.52  3.000
 JZE  H31   C31  C30  119.15  3.000
 JZE  C32   C31  C30  121.29  3.000
 JZE  C33   C32  C31  118.68  3.000
 JZE  C33   C32  C27  121.65  3.000
 JZE  C31   C32  C27  119.36  3.000
 JZE  C32   C33  O6   124.41  3.000
 JZE  C32   C33  O5   112.29  3.000
 JZE  O6    C33  O5   123.26  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
 JZE  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 JZE  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 JZE  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 JZE  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 JZE  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 JZE  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 JZE  CONST_07  C13  C10  C9   C8      0.00   0.0  0
 JZE  CONST_08  C13  C12  C11  C8      0.00   0.0  0
 JZE  CONST_09  C12  C11  C8   C9      0.00   0.0  0
 JZE  CONST_10  C12  C13  C10  C9      0.00   0.0  0
 JZE  CONST_11  C11  C8   C9   C10     0.00   0.0  0
 JZE  CONST_12  C11  C12  C13  C10     0.00   0.0  0
 JZE  CONST_13  C26  C23  C22  C21     0.00   0.0  0
 JZE  CONST_14  C26  C25  C24  C21     0.00   0.0  0
 JZE  CONST_15  C25  C24  C21  C22     0.00   0.0  0
 JZE  CONST_16  C25  C26  C23  C22     0.00   0.0  0
 JZE  CONST_17  C24  C21  C22  C23     0.00   0.0  0
 JZE  CONST_18  C24  C25  C26  C23     0.00   0.0  0
 JZE  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 JZE  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 JZE  CONST_21  C31  C32  C27  C28     0.00   0.0  0
 JZE  CONST_22  C31  C30  C29  C28     0.00   0.0  0
 JZE  CONST_23  C32  C27  C28  C29     0.00   0.0  0
 JZE  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 JZE  CONST_25  C4   C3   C2   C1    180.00   0.0  0
 JZE  CONST_26  C6   C7   C2   C1    180.00   0.0  0
 JZE  CONST_27  C3   C2   C7   N1    180.00   0.0  0
 JZE  CONST_28  C5   C6   C7   N1    180.00   0.0  0
 JZE  CONST_29  C10  C9   C8   N1    180.00   0.0  0
 JZE  CONST_30  C12  C11  C8   N1    180.00   0.0  0
 JZE  CONST_31  C8   C9   C10  CL1   180.00   0.0  0
 JZE  CONST_32  C12  C13  C10  CL1   180.00   0.0  0
 JZE  CONST_33  C22  C23  C26  N2    180.00   0.0  0
 JZE  CONST_34  C24  C25  C26  N2    180.00   0.0  0
 JZE  CONST_35  C29  C28  C27  N2    180.00   0.0  0
 JZE  CONST_36  C31  C32  C27  N2    180.00   0.0  0
 JZE  CONST_37  C8   C11  C12  CL2   180.00   0.0  0
 JZE  CONST_38  C10  C13  C12  CL2   180.00   0.0  0
 JZE  CONST_39  C9   C10  C13  O3    180.00   0.0  0
 JZE  CONST_40  C11  C12  C13  O3    180.00   0.0  0
 JZE  CONST_41  C24  C21  C22  CL3   180.00   0.0  0
 JZE  CONST_42  C26  C23  C22  CL3   180.00   0.0  0
 JZE  CONST_43  C23  C22  C21  O4    180.00   0.0  0
 JZE  CONST_44  C25  C24  C21  O4    180.00   0.0  0
 JZE  CONST_45  C22  C21  C24  CL4   180.00   0.0  0
 JZE  CONST_46  C26  C25  C24  CL4   180.00   0.0  0
 JZE  CONST_47  C33  C32  C27  C28   180.00   0.0  0
 JZE  CONST_48  C33  C32  C31  C30   180.00   0.0  0
 JZE  CONST_49  H4   C4   C3   C2    180.00   0.0  0
 JZE  CONST_50  H6   C6   C7   C2    180.00   0.0  0
 JZE  CONST_51  H5   C5   C4   C3    180.00   0.0  0
 JZE  CONST_52  H3   C3   C4   C5    180.00   0.0  0
 JZE  CONST_53  H11  C11  C8   C9    180.00   0.0  0
 JZE  CONST_54  H9   C9   C8   C11   180.00   0.0  0
 JZE  CONST_55  H23  C23  C22  C21   180.00   0.0  0
 JZE  CONST_56  H25  C25  C24  C21   180.00   0.0  0
 JZE  CONST_57  H29  C29  C28  C27   180.00   0.0  0
 JZE  CONST_58  H31  C31  C32  C27   180.00   0.0  0
 JZE  CONST_59  H30  C30  C29  C28   180.00   0.0  0
 JZE  CONST_60  H28  C28  C29  C30   180.00   0.0  0
 JZE  CONST_61  HO2  O2   C1   C2    180.00   0.0  0
 JZE  CONST_62  HO5  O5   C33  C32   180.00   0.0  0
 JZE  Var_01    C8   N1   C7   C2     46.56  30.0  2
 JZE  Var_02    C9   C8   N1   C7   -167.63  30.0  2
 JZE  Var_03    C27  N2   C26  C23  -165.48  30.0  2
 JZE  Var_04    C28  C27  N2   C26  -134.65  30.0  2
 JZE  Var_05    C3   C2   C1   O1   -139.56  30.0  1
 JZE  Var_06    C27  C32  C33  O5   -147.45  30.0  2
 JZE  Var_07    C22  C21  O4   C20    89.51  30.0  2
 JZE  Var_08    C15  C14  O3   C13  -178.18  30.0  3
 JZE  Var_09    H20  C20  O4   C21   -59.39  30.0  1
 JZE  Var_10    C16  C15  C14  O3    178.52  30.0  3
 JZE  Var_11    C18  C19  C20  O4    179.41  30.0  1
 JZE  Var_12    C17  C16  C15  C14  -179.89  30.0  3
 JZE  Var_13    C18  C17  C16  C15   179.18  30.0  3
 JZE  Var_14    C19  C18  C17  C16   179.79  30.0  3
 JZE  Var_15    C20  C19  C18  C17   179.76  30.0  3

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
 JZE  plan-1  C1   0.020
 JZE  plan-1  N1   0.020
 JZE  plan-1  C2   0.020
 JZE  plan-1  C3   0.020
 JZE  plan-1  C4   0.020
 JZE  plan-1  C5   0.020
 JZE  plan-1  C6   0.020
 JZE  plan-1  C7   0.020
 JZE  plan-1  H3   0.020
 JZE  plan-1  H4   0.020
 JZE  plan-1  H5   0.020
 JZE  plan-1  H6   0.020
 JZE  plan-2  N1   0.020
 JZE  plan-2  CL1  0.020
 JZE  plan-2  CL2  0.020
 JZE  plan-2  O3   0.020
 JZE  plan-2  C8   0.020
 JZE  plan-2  C9   0.020
 JZE  plan-2  C10  0.020
 JZE  plan-2  C11  0.020
 JZE  plan-2  C12  0.020
 JZE  plan-2  C13  0.020
 JZE  plan-2  H9   0.020
 JZE  plan-2  H11  0.020
 JZE  plan-3  N2   0.020
 JZE  plan-3  CL3  0.020
 JZE  plan-3  O4   0.020
 JZE  plan-3  CL4  0.020
 JZE  plan-3  C21  0.020
 JZE  plan-3  C22  0.020
 JZE  plan-3  C23  0.020
 JZE  plan-3  C24  0.020
 JZE  plan-3  C25  0.020
 JZE  plan-3  C26  0.020
 JZE  plan-3  H23  0.020
 JZE  plan-3  H25  0.020
 JZE  plan-4  N2   0.020
 JZE  plan-4  C27  0.020
 JZE  plan-4  C28  0.020
 JZE  plan-4  C29  0.020
 JZE  plan-4  C30  0.020
 JZE  plan-4  C31  0.020
 JZE  plan-4  C32  0.020
 JZE  plan-4  C33  0.020
 JZE  plan-4  H28  0.020
 JZE  plan-4  H29  0.020
 JZE  plan-4  H30  0.020
 JZE  plan-4  H31  0.020
 JZE  plan-5  C1   0.020
 JZE  plan-5  O1   0.020
 JZE  plan-5  C2   0.020
 JZE  plan-5  O2   0.020
 JZE  plan-5  HO2  0.020
 JZE  plan-6  O5   0.020
 JZE  plan-6  O6   0.020
 JZE  plan-6  C32  0.020
 JZE  plan-6  C33  0.020
 JZE  plan-6  HO5  0.020

