# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:13:13 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O
#
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
 E0Z  E0Z  2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide  ligand  62  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E0Z
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
 E0Z  C10  C   CR16  0  -0.328   -6.3985   0.6313  -0.8379
 E0Z  C13  C   CR66  0   0.042   -3.5487  -1.6782  -0.0363
 E0Z  C17  C   CH2   0  -0.331   -1.2502   1.2863  -1.5874
 E0Z  C24  C   C     0   0.567    4.2433   1.8040  -0.3015
 E0Z  C28  C   CH2   0  -0.400    6.6952   1.7403  -0.5382
 E0Z  C01  C   CR16  0  -0.259   -1.5784  -3.0744   0.2222
 E0Z  C02  C   CR16  0  -0.257   -2.3317  -4.0041   0.9790
 E0Z  C03  C   CR16  0  -0.298   -3.6649  -3.8102   1.1721
 E0Z  C04  C   CR66  0   0.161   -4.3262  -2.6642   0.6439
 E0Z  C06  C   CR66  0   0.161   -6.2779  -1.5441   0.2712
 E0Z  C07  C   CR16  0  -0.260   -7.6960  -1.5063   0.3998
 E0Z  C08  C   CR6   0  -0.051   -8.3961  -0.4469  -0.0812
 E0Z  C09  C   CR16  0  -0.213   -7.7535   0.6472  -0.7051
 E0Z  C11  C   CR66  0   0.041   -5.6143  -0.4608  -0.3797
 E0Z  C12  C   CR6   0   0.401   -4.2037  -0.5129  -0.5022
 E0Z  C14  C   CR16  0  -0.301   -2.1720  -1.9503  -0.2680
 E0Z  C16  C   CH2   0  -0.342   -2.3302   1.1293  -0.5210
 E0Z  C18  C   CR15  0  -0.071    0.9843   1.2579  -0.4478
 E0Z  C19  C   CR5   0   0.185    1.8014   2.2797  -0.0385
 E0Z  C23  C   CH2   0  -0.683    3.1199   2.2207   0.6387
 E0Z  C29  C   CR6   0   0.119    7.2487   0.4360  -0.0243
 E0Z  C30  C   CR16  0  -0.421    6.6643  -0.7734  -0.4132
 E0Z  C31  C   CR6   0   0.314    7.1411  -1.9775   0.0740
 E0Z  C32  C   CR6   0   0.272    8.2270  -1.9922   0.9683
 E0Z  C33  C   CR16  0  -0.334    8.8069  -0.7957   1.3468
 E0Z  C34  C   CR16  0  -0.322    8.3196   0.4118   0.8531
 E0Z  C37  C   CH3   0  -0.433    5.5591  -3.2775  -1.1331
 E0Z  N05  N   N     0  -0.505   -5.6480  -2.5912   0.7955
 E0Z  N20  N   NR5   0  -0.252   -0.0527   1.8787  -1.0335
 E0Z  N21  N   N     0  -0.107    0.0943   3.1909  -0.9862
 E0Z  N22  N   N     0  -0.311    1.2113   3.4413  -0.3937
 E0Z  N26  N   NH1   0  -0.619    5.4697   2.1388   0.1269
 E0Z  N27  N   NH1   0  -0.685   -3.5191   0.5140  -1.0841
 E0Z  O25  O   O     0  -0.488    4.0302   1.1986  -1.3408
 E0Z  O35  O   OH1   0  -0.632    8.7150  -3.1506   1.4578
 E0Z  O36  O   O2    0  -0.489    6.6507  -3.1969  -0.2381
 E0Z  CL1  CL  CL    0  -0.117  -10.1194  -0.4043   0.0729
 E0Z  H1   H   HCR6  0   0.259   -5.9388   1.4915  -1.3053
 E0Z  H2   H   HCH2  0   0.286   -0.9829   0.3267  -2.0276
 E0Z  H3   H   HCH2  0   0.298   -1.5994   1.9291  -2.3943
 E0Z  H4   H   HCH2  0   0.271    7.4252   2.5361  -0.3908
 E0Z  H5   H   HCH2  0   0.263    6.5012   1.6813  -1.6088
 E0Z  H6   H   HCR6  0   0.262   -0.5339  -3.2664   0.0173
 E0Z  H7   H   HCR6  0   0.265   -1.8477  -4.8850   1.3799
 E0Z  H8   H   HCR6  0   0.260   -4.2631  -4.5310   1.7145
 E0Z  H9   H   HCR6  0   0.280   -8.1859  -2.3391   0.8858
 E0Z  H10  H   HCR6  0   0.286   -8.3309   1.4876  -1.0633
 E0Z  H11  H   HCR6  0   0.265   -1.5839  -1.2864  -0.8834
 E0Z  H12  H   HCH2  0   0.279   -1.9659   0.5436   0.3211
 E0Z  H13  H   HCH2  0   0.285   -2.5884   2.1150  -0.1259
 E0Z  H14  H   HCR5  0   0.306    1.0647   0.1865  -0.3739
 E0Z  H15  H   HCH2  0   0.304    3.0953   1.4916   1.4539
 E0Z  H16  H   HCH2  0   0.288    3.3460   3.1860   1.0952
 E0Z  H17  H   HCR6  0   0.277    5.8337  -0.7521  -1.1063
 E0Z  H18  H   HCR6  0   0.263    9.6456  -0.8088   2.0321
 E0Z  H19  H   HCR6  0   0.249    8.7892   1.3378   1.1624
 E0Z  H20  H   HCH3  0   0.264    5.3208  -4.3326  -1.2383
 E0Z  H21  H   HCH3  0   0.229    4.6804  -2.7539  -0.7484
 E0Z  H22  H   HCH3  0   0.232    5.8109  -2.8710  -2.1158
 E0Z  H23  H   HNH1  0   0.404    5.5579   2.5967   1.0201
 E0Z  H24  H   HNH1  0   0.404   -4.0957   1.1887  -1.5591
 E0Z  H25  H   HOH1  0   0.471    8.2019  -3.8955   1.1217

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
 E0Z  N27  C16  single    1.452  0.020  1.452
 E0Z  N27  C12  single    1.364  0.020  1.364
 E0Z  C16  C17  single    1.526  0.020  1.526
 E0Z  C14  C01  aromatic  1.362  0.020  1.362
 E0Z  C14  C13  aromatic  1.422  0.020  1.422
 E0Z  C01  C02  aromatic  1.416  0.020  1.416
 E0Z  C17  N20  single    1.446  0.020  1.446
 E0Z  C12  C13  aromatic  1.416  0.020  1.416
 E0Z  C12  C11  aromatic  1.417  0.020  1.417
 E0Z  C13  C04  aromatic  1.428  0.020  1.428
 E0Z  N20  N21  aromatic  1.321  0.020  1.321
 E0Z  N20  C18  aromatic  1.343  0.020  1.343
 E0Z  C02  C03  aromatic  1.361  0.020  1.361
 E0Z  C10  C11  aromatic  1.420  0.020  1.420
 E0Z  C10  C09  aromatic  1.362  0.020  1.362
 E0Z  N21  N22  aromatic  1.289  0.020  1.289
 E0Z  C11  C06  aromatic  1.427  0.020  1.427
 E0Z  C04  C03  aromatic  1.425  0.020  1.425
 E0Z  C04  N05  aromatic  1.332  0.020  1.332
 E0Z  O25  C24  double    1.222  0.020  1.222
 E0Z  C18  C19  aromatic  1.371  0.020  1.371
 E0Z  C09  C08  aromatic  1.414  0.020  1.414
 E0Z  N22  C19  aromatic  1.350  0.020  1.350
 E0Z  C06  N05  aromatic  1.330  0.020  1.330
 E0Z  C06  C07  aromatic  1.424  0.020  1.424
 E0Z  C28  C29  single    1.507  0.020  1.507
 E0Z  C28  N26  single    1.450  0.020  1.450
 E0Z  C34  C33  aromatic  1.393  0.020  1.393
 E0Z  C34  C29  aromatic  1.385  0.020  1.385
 E0Z  C19  C23  single    1.483  0.020  1.483
 E0Z  C08  C07  aromatic  1.358  0.020  1.358
 E0Z  C08  CL1  single    1.731  0.020  1.731
 E0Z  C24  N26  single    1.341  0.020  1.341
 E0Z  C24  C23  single    1.523  0.020  1.523
 E0Z  C33  C32  aromatic  1.382  0.020  1.382
 E0Z  C29  C30  aromatic  1.398  0.020  1.398
 E0Z  C32  O35  single    1.349  0.020  1.349
 E0Z  C32  C31  aromatic  1.407  0.020  1.407
 E0Z  C30  C31  aromatic  1.384  0.020  1.384
 E0Z  C31  O36  single    1.351  0.020  1.351
 E0Z  O36  C37  single    1.414  0.020  1.414
 E0Z  C10  H1   single    0.930  0.020  1.080
 E0Z  C17  H2   single    0.970  0.020  1.090
 E0Z  C17  H3   single    0.970  0.020  1.090
 E0Z  C28  H4   single    0.970  0.020  1.090
 E0Z  C28  H5   single    0.970  0.020  1.090
 E0Z  C01  H6   single    0.930  0.020  1.080
 E0Z  C02  H7   single    0.930  0.020  1.080
 E0Z  C03  H8   single    0.930  0.020  1.080
 E0Z  C07  H9   single    0.930  0.020  1.080
 E0Z  C09  H10  single    0.930  0.020  1.080
 E0Z  C14  H11  single    0.930  0.020  1.080
 E0Z  C16  H12  single    0.970  0.020  1.090
 E0Z  C16  H13  single    0.970  0.020  1.090
 E0Z  C18  H14  single    0.930  0.020  1.080
 E0Z  C23  H15  single    0.970  0.020  1.090
 E0Z  C23  H16  single    0.970  0.020  1.090
 E0Z  C30  H17  single    0.930  0.020  1.080
 E0Z  C33  H18  single    0.930  0.020  1.080
 E0Z  C34  H19  single    0.930  0.020  1.080
 E0Z  C37  H20  single    0.970  0.020  1.090
 E0Z  C37  H21  single    0.970  0.020  1.090
 E0Z  C37  H22  single    0.970  0.020  1.090
 E0Z  N26  H23  single    0.860  0.020  1.020
 E0Z  N27  H24  single    0.890  0.020  1.040
 E0Z  O35  H25  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
 E0Z  H1   C10  C11  121.08  3.000
 E0Z  H1   C10  C09  117.12  3.000
 E0Z  C11  C10  C09  121.80  3.000
 E0Z  C14  C13  C12  123.48  3.000
 E0Z  C12  C13  C04  118.24  3.000
 E0Z  C14  C13  C04  118.20  3.000
 E0Z  H3   C17  H2   107.41  3.000
 E0Z  H3   C17  N20  107.90  3.000
 E0Z  H2   C17  N20  108.21  3.000
 E0Z  H3   C17  C16  110.58  3.000
 E0Z  H2   C17  C16  111.45  3.000
 E0Z  N20  C17  C16  111.13  3.000
 E0Z  O25  C24  N26  123.70  3.000
 E0Z  N26  C24  C23  114.14  3.000
 E0Z  O25  C24  C23  122.15  3.000
 E0Z  H5   C28  H4   106.96  3.000
 E0Z  H5   C28  N26  108.36  3.000
 E0Z  H4   C28  N26  107.66  3.000
 E0Z  H5   C28  C29  110.70  3.000
 E0Z  H4   C28  C29  109.86  3.000
 E0Z  N26  C28  C29  113.06  3.000
 E0Z  H6   C01  C14  119.94  3.000
 E0Z  H6   C01  C02  119.90  3.000
 E0Z  C14  C01  C02  120.15  3.000
 E0Z  H7   C02  C03  120.11  3.000
 E0Z  H7   C02  C01  119.64  3.000
 E0Z  C03  C02  C01  120.23  3.000
 E0Z  H8   C03  C04  117.70  3.000
 E0Z  H8   C03  C02  121.17  3.000
 E0Z  C04  C03  C02  121.11  3.000
 E0Z  N05  C04  C03  117.54  3.000
 E0Z  N05  C04  C13  123.81  3.000
 E0Z  C03  C04  C13  118.64  3.000
 E0Z  N05  C06  C11  123.86  3.000
 E0Z  N05  C06  C07  117.19  3.000
 E0Z  C11  C06  C07  118.94  3.000
 E0Z  H9   C07  C08  121.76  3.000
 E0Z  H9   C07  C06  118.10  3.000
 E0Z  C08  C07  C06  120.13  3.000
 E0Z  CL1  C08  C09  118.21  3.000
 E0Z  CL1  C08  C07  120.07  3.000
 E0Z  C09  C08  C07  121.71  3.000
 E0Z  H10  C09  C08  120.34  3.000
 E0Z  H10  C09  C10  120.56  3.000
 E0Z  C08  C09  C10  119.10  3.000
 E0Z  C12  C11  C06  118.32  3.000
 E0Z  C06  C11  C10  118.29  3.000
 E0Z  C12  C11  C10  123.37  3.000
 E0Z  N27  C12  C11  120.58  3.000
 E0Z  C11  C12  C13  117.55  3.000
 E0Z  N27  C12  C13  121.85  3.000
 E0Z  H11  C14  C01  118.37  3.000
 E0Z  H11  C14  C13  120.17  3.000
 E0Z  C01  C14  C13  121.39  3.000
 E0Z  H13  C16  H12  106.54  3.000
 E0Z  H13  C16  N27  109.20  3.000
 E0Z  H12  C16  N27  110.24  3.000
 E0Z  H13  C16  C17  109.10  3.000
 E0Z  H12  C16  C17  111.05  3.000
 E0Z  N27  C16  C17  110.61  3.000
 E0Z  H14  C18  N20  123.19  3.000
 E0Z  H14  C18  C19  132.57  3.000
 E0Z  N20  C18  C19  104.23  3.000
 E0Z  N22  C19  C23  122.87  3.000
 E0Z  C23  C19  C18  129.53  3.000
 E0Z  N22  C19  C18  107.59  3.000
 E0Z  H16  C23  H15  106.40  3.000
 E0Z  H16  C23  C19  109.87  3.000
 E0Z  H15  C23  C19  110.29  3.000
 E0Z  H16  C23  C24  110.32  3.000
 E0Z  H15  C23  C24  107.11  3.000
 E0Z  C19  C23  C24  112.63  3.000
 E0Z  C34  C29  C30  118.97  3.000
 E0Z  C30  C29  C28  120.01  3.000
 E0Z  C34  C29  C28  121.01  3.000
 E0Z  H17  C30  C31  120.48  3.000
 E0Z  H17  C30  C29  118.81  3.000
 E0Z  C31  C30  C29  120.71  3.000
 E0Z  O36  C31  C32  114.69  3.000
 E0Z  O36  C31  C30  125.39  3.000
 E0Z  C32  C31  C30  119.93  3.000
 E0Z  O35  C32  C33  119.48  3.000
 E0Z  O35  C32  C31  121.26  3.000
 E0Z  C33  C32  C31  119.27  3.000
 E0Z  H18  C33  C34  120.38  3.000
 E0Z  H18  C33  C32  119.18  3.000
 E0Z  C34  C33  C32  120.43  3.000
 E0Z  H19  C34  C33  119.22  3.000
 E0Z  H19  C34  C29  120.08  3.000
 E0Z  C33  C34  C29  120.69  3.000
 E0Z  H22  C37  H21  108.87  3.000
 E0Z  H22  C37  H20  108.95  3.000
 E0Z  H21  C37  H20  108.84  3.000
 E0Z  H22  C37  O36  111.72  3.000
 E0Z  H21  C37  O36  111.75  3.000
 E0Z  H20  C37  O36  106.62  3.000
 E0Z  C06  N05  C04  117.92  3.000
 E0Z  N21  N20  C18  110.95  3.000
 E0Z  C18  N20  C17  128.09  3.000
 E0Z  N21  N20  C17  120.84  3.000
 E0Z  N22  N21  N20  107.81  3.000
 E0Z  N21  N22  C19  109.42  3.000
 E0Z  H23  N26  C28  117.22  3.000
 E0Z  H23  N26  C24  118.46  3.000
 E0Z  C28  N26  C24  123.88  3.000
 E0Z  H24  N27  C16  111.59  3.000
 E0Z  H24  N27  C12  114.72  3.000
 E0Z  C16  N27  C12  124.35  3.000
 E0Z  H25  O35  C32  110.13  3.000
 E0Z  C37  O36  C31  118.56  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
 E0Z  CONST_01  C13  C12  C11  C10   180.00   0.0  0
 E0Z  CONST_02  N05  C06  C11  C10   180.00   0.0  0
 E0Z  CONST_03  C07  C06  C11  C10     0.00   0.0  0
 E0Z  CONST_04  C07  C08  C09  C10     0.00   0.0  0
 E0Z  CONST_05  C02  C01  C14  C13     0.00   0.0  0
 E0Z  CONST_06  C06  C11  C12  C13     0.00   0.0  0
 E0Z  CONST_07  C02  C03  C04  C13     0.00   0.0  0
 E0Z  CONST_08  C06  N05  C04  C13     0.00   0.0  0
 E0Z  CONST_09  C12  C13  C14  C01   180.00   0.0  0
 E0Z  CONST_10  C04  C13  C14  C01     0.00   0.0  0
 E0Z  CONST_11  C04  C03  C02  C01     0.00   0.0  0
 E0Z  CONST_12  N05  C04  C03  C02   180.00   0.0  0
 E0Z  CONST_13  C14  C01  C02  C03     0.00   0.0  0
 E0Z  CONST_14  C14  C13  C04  C03     0.00   0.0  0
 E0Z  CONST_15  C12  C13  C04  C03   180.00   0.0  0
 E0Z  CONST_16  C06  N05  C04  C03   180.00   0.0  0
 E0Z  CONST_17  C11  C12  C13  C04     0.00   0.0  0
 E0Z  CONST_18  C11  C06  N05  C04     0.00   0.0  0
 E0Z  CONST_19  C07  C06  N05  C04   180.00   0.0  0
 E0Z  CONST_20  C09  C10  C11  C06     0.00   0.0  0
 E0Z  CONST_21  C09  C08  C07  C06     0.00   0.0  0
 E0Z  CONST_22  C12  C11  C06  C07   180.00   0.0  0
 E0Z  CONST_23  C11  C10  C09  C08     0.00   0.0  0
 E0Z  CONST_24  C11  C06  C07  C08     0.00   0.0  0
 E0Z  CONST_25  N05  C06  C07  C08   180.00   0.0  0
 E0Z  CONST_26  C12  C11  C10  C09   180.00   0.0  0
 E0Z  CONST_27  C14  C13  C12  C11   180.00   0.0  0
 E0Z  CONST_28  N05  C04  C13  C12     0.00   0.0  0
 E0Z  CONST_29  N05  C06  C11  C12     0.00   0.0  0
 E0Z  CONST_30  N05  C04  C13  C14   180.00   0.0  0
 E0Z  CONST_31  N22  N21  N20  C18     0.00   0.0  0
 E0Z  CONST_32  N21  N22  C19  C18     0.00   0.0  0
 E0Z  CONST_33  N21  N20  C18  C19     0.00   0.0  0
 E0Z  CONST_34  N20  N21  N22  C19     0.00   0.0  0
 E0Z  CONST_35  C32  C33  C34  C29     0.00   0.0  0
 E0Z  CONST_36  C32  C31  C30  C29     0.00   0.0  0
 E0Z  CONST_37  C33  C34  C29  C30     0.00   0.0  0
 E0Z  CONST_38  C33  C32  C31  C30     0.00   0.0  0
 E0Z  CONST_39  C34  C33  C32  C31     0.00   0.0  0
 E0Z  CONST_40  C34  C29  C30  C31     0.00   0.0  0
 E0Z  CONST_41  N22  C19  C18  N20     0.00   0.0  0
 E0Z  CONST_42  N27  C12  C11  C10     0.00   0.0  0
 E0Z  CONST_43  CL1  C08  C09  C10   180.00   0.0  0
 E0Z  CONST_44  N22  N21  N20  C17   180.00   0.0  0
 E0Z  CONST_45  C19  C18  N20  C17   180.00   0.0  0
 E0Z  CONST_46  C33  C34  C29  C28   180.00   0.0  0
 E0Z  CONST_47  C31  C30  C29  C28   180.00   0.0  0
 E0Z  CONST_48  N27  C12  C13  C04   180.00   0.0  0
 E0Z  CONST_49  N27  C12  C11  C06   180.00   0.0  0
 E0Z  CONST_50  CL1  C08  C07  C06   180.00   0.0  0
 E0Z  CONST_51  N27  C12  C13  C14     0.00   0.0  0
 E0Z  CONST_52  N20  C18  C19  C23   180.00   0.0  0
 E0Z  CONST_53  N21  N22  C19  C23   180.00   0.0  0
 E0Z  CONST_54  O36  C31  C30  C29   180.00   0.0  0
 E0Z  CONST_55  O35  C32  C31  C30   180.00   0.0  0
 E0Z  CONST_56  O36  C31  C32  C33   180.00   0.0  0
 E0Z  CONST_57  O35  C32  C33  C34   180.00   0.0  0
 E0Z  CONST_58  H6   C01  C14  C13   180.00   0.0  0
 E0Z  CONST_59  H8   C03  C04  C13   180.00   0.0  0
 E0Z  CONST_60  H11  C14  C01  C02   180.00   0.0  0
 E0Z  CONST_61  H7   C02  C03  C04   180.00   0.0  0
 E0Z  CONST_62  H1   C10  C11  C06   180.00   0.0  0
 E0Z  CONST_63  H10  C09  C08  C07   180.00   0.0  0
 E0Z  CONST_64  H9   C07  C08  C09   180.00   0.0  0
 E0Z  CONST_65  H18  C33  C34  C29   180.00   0.0  0
 E0Z  CONST_66  H19  C34  C29  C30   180.00   0.0  0
 E0Z  CONST_67  H17  C30  C31  C32   180.00   0.0  0
 E0Z  CONST_68  H14  C18  N20  N21   180.00   0.0  0
 E0Z  CONST_71  H24  N27  C12  C13   180.00   0.0  0
 E0Z  CONST_72  O25  C24  N26  C28     0.00   0.0  0
 E0Z  CONST_73  C23  C24  N26  C28   180.00   0.0  0
 E0Z  CONST_74  H23  N26  C24  C23     0.00   0.0  0
 E0Z  Var_01    C18  C19  C23  C24    74.23  30.0  1
 E0Z  Var_02    N21  N20  C17  C16   -87.92  30.0  2
 E0Z  Var_03    N26  C28  C29  C30    76.66  30.0  2
 E0Z  Var_04    C12  N27  C16  C17   133.50  30.0  1
 E0Z  Var_05    C29  C28  N26  C24   -90.76  30.0  1
 E0Z  Var_06    O25  C24  C23  C19   -21.23  30.0  1
 E0Z  Var_07    N27  C16  C17  N20  -179.08  30.0  1
 E0Z  Var_08    H20  C37  O36  C31  -179.52  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
 E0Z  plan-1  C17  0.020
 E0Z  plan-1  C18  0.020
 E0Z  plan-1  C19  0.020
 E0Z  plan-1  C23  0.020
 E0Z  plan-1  N20  0.020
 E0Z  plan-1  N21  0.020
 E0Z  plan-1  N22  0.020
 E0Z  plan-1  H14  0.020
 E0Z  plan-2  C28  0.020
 E0Z  plan-2  C29  0.020
 E0Z  plan-2  C30  0.020
 E0Z  plan-2  C31  0.020
 E0Z  plan-2  C32  0.020
 E0Z  plan-2  C33  0.020
 E0Z  plan-2  C34  0.020
 E0Z  plan-2  O35  0.020
 E0Z  plan-2  O36  0.020
 E0Z  plan-2  H17  0.020
 E0Z  plan-2  H18  0.020
 E0Z  plan-2  H19  0.020
 E0Z  plan-3  C10  0.020
 E0Z  plan-3  C13  0.020
 E0Z  plan-3  C01  0.020
 E0Z  plan-3  C02  0.020
 E0Z  plan-3  C03  0.020
 E0Z  plan-3  C04  0.020
 E0Z  plan-3  C06  0.020
 E0Z  plan-3  C07  0.020
 E0Z  plan-3  C08  0.020
 E0Z  plan-3  C09  0.020
 E0Z  plan-3  C11  0.020
 E0Z  plan-3  C12  0.020
 E0Z  plan-3  C14  0.020
 E0Z  plan-3  N05  0.020
 E0Z  plan-3  N27  0.020
 E0Z  plan-3  CL1  0.020
 E0Z  plan-3  H1   0.020
 E0Z  plan-3  H6   0.020
 E0Z  plan-3  H7   0.020
 E0Z  plan-3  H8   0.020
 E0Z  plan-3  H9   0.020
 E0Z  plan-3  H10  0.020
 E0Z  plan-3  H11  0.020
 E0Z  plan-4  C24  0.020
 E0Z  plan-4  C28  0.020
 E0Z  plan-4  C23  0.020
 E0Z  plan-4  N26  0.020
 E0Z  plan-4  O25  0.020
 E0Z  plan-4  H23  0.020
 E0Z  plan-5  C12  0.020
 E0Z  plan-5  C16  0.020
 E0Z  plan-5  N27  0.020
 E0Z  plan-5  H24  0.020

