# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:51:39 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  73  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   0.453  -11.6830  -3.0681   0.6191
 JZE  N1    N   NH1    0  -0.817   -9.8518  -0.8037   0.6062
 JZE  O1    O   O      0  -0.604  -10.8272  -3.0005   1.5423
 JZE  CL1   CL  CL     0  -0.095   -5.8120   0.8042   3.1945
 JZE  C2    C   CR6    0  -0.223  -11.7931  -1.8791  -0.3232
 JZE  N2    N   NH1    0  -0.815    9.8435  -0.7741  -0.7110
 JZE  O2    O   OC    -1  -0.568  -12.4499  -4.0225   0.4276
 JZE  CL2   CL  CL     0  -0.095   -6.1358   1.4704  -2.1152
 JZE  C3    C   CR16   0  -0.282  -12.8498  -1.8456  -1.2301
 JZE  O3    O   O2     0  -0.473   -4.9046   1.7216   0.5430
 JZE  CL3   CL  CL     0  -0.095    5.7321   0.9888  -3.0801
 JZE  C4    C   CR16   0  -0.276  -13.0476  -0.7853  -2.0990
 JZE  O4    O   O2     0  -0.473    4.9124   1.7603  -0.3534
 JZE  CL4   CL  CL     0  -0.096    6.2292   1.3638   2.2453
 JZE  C5    C   CR16   0  -0.254  -12.1708   0.2911  -2.0508
 JZE  O5    O   OC    -1  -0.569   12.3921  -4.0389  -0.6740
 JZE  C6    C   CR16   0  -0.339  -11.1095   0.2925  -1.1642
 JZE  O6    O   O      0  -0.604   10.7673  -2.9600  -1.7313
 JZE  C7    C   CR6    0   0.347  -10.8869  -0.7925  -0.3046
 JZE  C8    C   CR6    0   0.351   -8.6357  -0.1628   0.5348
 JZE  C9    C   CR16   0  -0.324   -7.9168   0.0031   1.7254
 JZE  C10   C   CR6    0  -0.129   -6.6711   0.5979   1.7094
 JZE  C11   C   CR16   0  -0.298   -8.0593   0.2887  -0.6569
 JZE  C12   C   CR6    0  -0.133   -6.8188   0.9002  -0.6333
 JZE  C13   C   CR6    0   0.444   -6.0928   1.0850   0.5390
 JZE  C14   C   CH2    0  -0.145   -3.7577   0.8775   0.3848
 JZE  C15   C   CH2    0  -0.464   -2.5241   1.7505   0.3315
 JZE  C16   C   CH2    0  -0.427   -1.2566   0.9146   0.2000
 JZE  C17   C   CH2    0  -0.413    0.0053   1.7641   0.1191
 JZE  C18   C   CH2    0  -0.427    1.2715   0.9255   0.0031
 JZE  C19   C   CH2    0  -0.464    2.5340   1.7724  -0.1061
 JZE  C20   C   CH2    0  -0.145    3.7695   0.9074  -0.2128
 JZE  C21   C   CR6    0   0.444    6.0982   1.1228  -0.4232
 JZE  C22   C   CR6    0  -0.129    6.6361   0.6980  -1.6363
 JZE  C23   C   CR16   0  -0.321    7.8769   0.0991  -1.7251
 JZE  C24   C   CR6    0  -0.133    6.8610   0.8726   0.7132
 JZE  C25   C   CR16   0  -0.295    8.0984   0.2570   0.6628
 JZE  C26   C   CR6    0   0.346    8.6325  -0.1334  -0.5693
 JZE  C27   C   CR6    0   0.344   10.9027  -0.8032   0.1719
 JZE  C28   C   CR16   0  -0.338   11.1624   0.2563   1.0527
 JZE  C29   C   CR16   0  -0.254   12.2465   0.2185   1.9102
 JZE  C30   C   CR16   0  -0.276   13.1097  -0.8701   1.9070
 JZE  C31   C   CR16   0  -0.283   12.8740  -1.9054   1.0177
 JZE  C32   C   CR6    0  -0.221   11.7929  -1.9019   0.1392
 JZE  C33   C   C      0   0.452   11.6401  -3.0659  -0.8279
 JZE  HN1   H   HNH1   0   0.411   -9.9627  -1.5867   1.2679
 JZE  HN2   H   HNH1   0   0.410    9.9249  -1.5402  -1.3961
 JZE  H3    H   HCR6   0   0.246  -13.5334  -2.6838  -1.2456
 JZE  H4    H   HCR6   0   0.244  -13.8783  -0.7906  -2.7921
 JZE  H5    H   HCR6   0   0.253  -12.3179   1.1461  -2.6989
 JZE  H6    H   HCR6   0   0.272  -10.4662   1.1608  -1.1210
 JZE  H9    H   HCR6   0   0.288   -8.3414  -0.3325   2.6623
 JZE  H11   H   HCR6   0   0.300   -8.5550   0.1430  -1.6057
 JZE  H14   H   HCH2   0   0.217   -3.6941   0.1757   1.2230
 JZE  H14A  H   HCH2   0   0.218   -3.8492   0.2894  -0.5348
 JZE  H15   H   HCH2   0   0.228   -2.6032   2.4395  -0.5149
 JZE  H15A  H   HCH2   0   0.228   -2.4702   2.3610   1.2379
 JZE  H16   H   HCH2   0   0.218   -1.1785   0.2308   1.0519
 JZE  H16A  H   HCH2   0   0.218   -1.3241   0.2828  -0.6923
 JZE  H17   H   HCH2   0   0.215   -0.0660   2.4389  -0.7406
 JZE  H17A  H   HCH2   0   0.215    0.0722   2.4048   1.0050
 JZE  H18   H   HCH2   0   0.218    1.3479   0.2625   0.8716
 JZE  H18A  H   HCH2   0   0.218    1.1932   0.2720  -0.8725
 JZE  H19   H   HCH2   0   0.228    2.4661   2.4209  -0.9847
 JZE  H19A  H   HCH2   0   0.228    2.6193   2.4253   0.7679
 JZE  H20   H   HCH2   0   0.217    3.6949   0.2405  -1.0781
 JZE  H20A  H   HCH2   0   0.218    3.8773   0.2815   0.6798
 JZE  H23   H   HCR6   0   0.288    8.2692  -0.1881  -2.6916
 JZE  H25   H   HCR6   0   0.300    8.6259   0.0623   1.5854
 JZE  H28   H   HCR6   0   0.272   10.5280   1.1325   1.0485
 JZE  H29   H   HCR6   0   0.253   12.4225   1.0542   2.5759
 JZE  H30   H   HCR6   0   0.244   13.9588  -0.9035   2.5766
 JZE  H31   H   HCR6   0   0.246   13.5459  -2.7528   0.9933

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    deloc     1.261  0.020  1.261
 JZE  C2   C1    single    1.521  0.020  1.521
 JZE  C1   O2    deloc     1.239  0.020  1.239
 JZE  C7   N1    single    1.379  0.020  1.379
 JZE  N1   C8    single    1.376  0.020  1.376
 JZE  N1   HN1   single    0.860  0.020  1.020
 JZE  C10  CL1   single    1.728  0.020  1.728
 JZE  C3   C2    aromatic  1.393  0.020  1.393
 JZE  C2   C7    aromatic  1.415  0.020  1.415
 JZE  C26  N2    single    1.377  0.020  1.377
 JZE  N2   C27   single    1.379  0.020  1.379
 JZE  N2   HN2   single    0.860  0.020  1.020
 JZE  C12  CL2   single    1.728  0.020  1.728
 JZE  C4   C3    aromatic  1.385  0.020  1.385
 JZE  C3   H3    single    0.930  0.020  1.080
 JZE  C13  O3    single    1.348  0.020  1.348
 JZE  O3   C14   single    1.433  0.020  1.433
 JZE  CL3  C22   single    1.728  0.020  1.728
 JZE  C4   C5    aromatic  1.389  0.020  1.389
 JZE  C4   H4    single    0.930  0.020  1.080
 JZE  C20  O4    single    1.433  0.020  1.433
 JZE  O4   C21   single    1.348  0.020  1.348
 JZE  CL4  C24   single    1.728  0.020  1.728
 JZE  C5   C6    aromatic  1.383  0.020  1.383
 JZE  C5   H5    single    0.930  0.020  1.080
 JZE  C33  O5    deloc     1.239  0.020  1.239
 JZE  C6   C7    aromatic  1.402  0.020  1.402
 JZE  C6   H6    single    0.930  0.020  1.080
 JZE  O6   C33   deloc     1.261  0.020  1.261
 JZE  C8   C9    aromatic  1.401  0.020  1.401
 JZE  C8   C11   aromatic  1.399  0.020  1.399
 JZE  C9   C10   aromatic  1.380  0.020  1.380
 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  1.391  0.020  1.391
 JZE  C22  C23   aromatic  1.381  0.020  1.381
 JZE  C23  C26   aromatic  1.400  0.020  1.400
 JZE  C23  H23   single    0.930  0.020  1.080
 JZE  C24  C25   aromatic  1.383  0.020  1.383
 JZE  C25  C26   aromatic  1.399  0.020  1.399
 JZE  C25  H25   single    0.930  0.020  1.080
 JZE  C28  C27   aromatic  1.402  0.020  1.402
 JZE  C27  C32   aromatic  1.415  0.020  1.415
 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  1.385  0.020  1.385
 JZE  C30  H30   single    0.930  0.020  1.080
 JZE  C32  C31   aromatic  1.393  0.020  1.393
 JZE  C31  H31   single    0.930  0.020  1.080
 JZE  C32  C33   single    1.521  0.020  1.521

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   117.48  3.000
 JZE  O2    C1   O1   125.07  3.000
 JZE  C2    C1   O1   117.44  3.000
 JZE  HN1   N1   C8   118.81  3.000
 JZE  HN1   N1   C7   110.45  3.000
 JZE  C8    N1   C7   128.70  3.000
 JZE  C7    C2   C3   118.42  3.000
 JZE  C7    C2   C1   123.08  3.000
 JZE  C3    C2   C1   118.49  3.000
 JZE  HN2   N2   C27  110.43  3.000
 JZE  HN2   N2   C26  118.90  3.000
 JZE  C27   N2   C26  128.26  3.000
 JZE  H3    C3   C4   119.60  3.000
 JZE  H3    C3   C2   118.04  3.000
 JZE  C4    C3   C2   122.36  3.000
 JZE  C14   O3   C13  115.28  3.000
 JZE  H4    C4   C5   120.70  3.000
 JZE  H4    C4   C3   120.52  3.000
 JZE  C5    C4   C3   118.77  3.000
 JZE  C21   O4   C20  115.16  3.000
 JZE  H5    C5   C6   119.15  3.000
 JZE  H5    C5   C4   120.35  3.000
 JZE  C6    C5   C4   120.49  3.000
 JZE  H6    C6   C7   120.16  3.000
 JZE  H6    C6   C5   118.88  3.000
 JZE  C7    C6   C5   120.94  3.000
 JZE  C6    C7   C2   118.98  3.000
 JZE  C6    C7   N1   122.04  3.000
 JZE  C2    C7   N1   118.90  3.000
 JZE  C11   C8   C9   118.33  3.000
 JZE  C11   C8   N1   123.96  3.000
 JZE  C9    C8   N1   117.68  3.000
 JZE  H9    C9   C10  119.86  3.000
 JZE  H9    C9   C8   119.86  3.000
 JZE  C10   C9   C8   120.29  3.000
 JZE  C13   C10  C9   122.33  3.000
 JZE  C13   C10  CL1  118.28  3.000
 JZE  C9    C10  CL1  119.35  3.000
 JZE  H11   C11  C12  119.09  3.000
 JZE  H11   C11  C8   121.04  3.000
 JZE  C12   C11  C8   119.85  3.000
 JZE  C13   C12  C11  122.75  3.000
 JZE  C13   C12  CL2  118.19  3.000
 JZE  C11   C12  CL2  119.05  3.000
 JZE  C12   C13  C10  116.41  3.000
 JZE  C12   C13  O3   121.68  3.000
 JZE  C10   C13  O3   121.90  3.000
 JZE  H14A  C14  H14  107.66  3.000
 JZE  H14A  C14  C15  110.39  3.000
 JZE  H14   C14  C15  110.46  3.000
 JZE  H14A  C14  O3   110.00  3.000
 JZE  H14   C14  O3   109.85  3.000
 JZE  C15   C14  O3   108.47  3.000
 JZE  H15A  C15  H15  107.04  3.000
 JZE  H15A  C15  C16  109.66  3.000
 JZE  H15   C15  C16  109.80  3.000
 JZE  H15A  C15  C14  109.46  3.000
 JZE  H15   C15  C14  109.38  3.000
 JZE  C16   C15  C14  111.40  3.000
 JZE  H16A  C16  H16  106.14  3.000
 JZE  H16A  C16  C17  109.23  3.000
 JZE  H16   C16  C17  109.29  3.000
 JZE  H16A  C16  C15  109.60  3.000
 JZE  H16   C16  C15  109.55  3.000
 JZE  C17   C16  C15  112.81  3.000
 JZE  H17A  C17  H17  106.17  3.000
 JZE  H17A  C17  C18  109.44  3.000
 JZE  H17   C17  C18  109.48  3.000
 JZE  H17A  C17  C16  109.50  3.000
 JZE  H17   C17  C16  109.35  3.000
 JZE  C18   C17  C16  112.69  3.000
 JZE  H18A  C18  H18  106.12  3.000
 JZE  H18A  C18  C19  109.48  3.000
 JZE  H18   C18  C19  109.60  3.000
 JZE  H18A  C18  C17  109.26  3.000
 JZE  H18   C18  C17  109.32  3.000
 JZE  C19   C18  C17  112.84  3.000
 JZE  H19A  C19  H19  107.01  3.000
 JZE  H19A  C19  C20  109.51  3.000
 JZE  H19   C19  C20  109.46  3.000
 JZE  H19A  C19  C18  109.81  3.000
 JZE  H19   C19  C18  109.60  3.000
 JZE  C20   C19  C18  111.35  3.000
 JZE  H20A  C20  H20  107.61  3.000
 JZE  H20A  C20  C19  110.48  3.000
 JZE  H20   C20  C19  110.40  3.000
 JZE  H20A  C20  O4   109.97  3.000
 JZE  H20   C20  O4   109.83  3.000
 JZE  C19   C20  O4   108.55  3.000
 JZE  C24   C21  C22  116.40  3.000
 JZE  C24   C21  O4   121.66  3.000
 JZE  C22   C21  O4   121.93  3.000
 JZE  C23   C22  C21  122.35  3.000
 JZE  C23   C22  CL3  119.30  3.000
 JZE  C21   C22  CL3  118.30  3.000
 JZE  H23   C23  C26  119.85  3.000
 JZE  H23   C23  C22  119.89  3.000
 JZE  C26   C23  C22  120.26  3.000
 JZE  C25   C24  C21  122.74  3.000
 JZE  C25   C24  CL4  119.07  3.000
 JZE  C21   C24  CL4  118.20  3.000
 JZE  H25   C25  C26  121.03  3.000
 JZE  H25   C25  C24  119.08  3.000
 JZE  C26   C25  C24  119.87  3.000
 JZE  C25   C26  C23  118.34  3.000
 JZE  C25   C26  N2   123.80  3.000
 JZE  C23   C26  N2   117.83  3.000
 JZE  C32   C27  C28  119.01  3.000
 JZE  C32   C27  N2   119.01  3.000
 JZE  C28   C27  N2   121.90  3.000
 JZE  H28   C28  C29  118.97  3.000
 JZE  H28   C28  C27  120.07  3.000
 JZE  C29   C28  C27  120.94  3.000
 JZE  H29   C29  C30  120.34  3.000
 JZE  H29   C29  C28  119.18  3.000
 JZE  C30   C29  C28  120.47  3.000
 JZE  H30   C30  C31  120.53  3.000
 JZE  H30   C30  C29  120.69  3.000
 JZE  C31   C30  C29  118.78  3.000
 JZE  H31   C31  C32  118.02  3.000
 JZE  H31   C31  C30  119.63  3.000
 JZE  C32   C31  C30  122.35  3.000
 JZE  C33   C32  C31  118.49  3.000
 JZE  C33   C32  C27  123.08  3.000
 JZE  C31   C32  C27  118.41  3.000
 JZE  C32   C33  O6   117.45  3.000
 JZE  C32   C33  O5   117.44  3.000
 JZE  O6    C33  O5   125.10  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  Var_01    C8   N1   C7   C2    155.25  30.0  2
 JZE  Var_02    C9   C8   N1   C7    161.50  30.0  2
 JZE  Var_03    C27  N2   C26  C23   161.16  30.0  2
 JZE  Var_04    C28  C27  N2   C26   -29.46  30.0  2
 JZE  Var_05    C3   C2   C1   O1   -171.13  30.0  2
 JZE  Var_06    C27  C32  C33  O5   -172.54  30.0  2
 JZE  Var_07    C22  C21  O4   C20    89.04  30.0  2
 JZE  Var_08    C15  C14  O3   C13   176.78  30.0  3
 JZE  Var_09    H20  C20  O4   C21   -60.96  30.0  1
 JZE  Var_10    C16  C15  C14  O3    178.52  30.0  3
 JZE  Var_11    C18  C19  C20  O4    178.24  30.0  1
 JZE  Var_12    C17  C16  C15  C14   179.01  30.0  3
 JZE  Var_13    C18  C17  C16  C15   179.37  30.0  3
 JZE  Var_14    C19  C18  C17  C16   178.85  30.0  3
 JZE  Var_15    C20  C19  C18  C17   179.73  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-6  O5   0.020
 JZE  plan-6  O6   0.020
 JZE  plan-6  C32  0.020
 JZE  plan-6  C33  0.020

