# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:21:05 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
#
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
 AE0  AE0  'ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate'  ligand  73  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AE0
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
 AE0  C10  C  C     0   0.610  -5.6105  -1.5343  -1.0038
 AE0  C13  C  CH2   0  -0.181  -6.8142  -2.9786  -2.4440
 AE0  C15  C  CR6   0   0.598  -2.7943  -0.4814  -0.5330
 AE0  C20  C  CR16  0  -0.279   0.5882  -1.0534   0.0969
 AE0  C21  C  CR16  0  -0.278   1.7765  -1.4297   0.7034
 AE0  C22  C  CR6   0   0.030   2.9542  -0.7249   0.4653
 AE0  C24  C  CR16  0  -0.289   1.7194   0.7578  -0.9828
 AE0  C26  C  CR16  0  -0.298   4.2442  -1.2338   2.5232
 AE0  C28  C  CR16  0  -0.254   6.6029  -1.6999   2.4846
 AE0  C01  C  CH3   0  -0.663  -0.4547   6.1157   2.0620
 AE0  C02  C  CH2   0  -0.423  -0.2160   4.9716   1.0865
 AE0  C03  C  CH2   0  -0.397  -1.2961   3.9002   1.1712
 AE0  C05  C  CR6   0   0.516  -2.0545   1.6645   0.2467
 AE0  C07  C  CR6   0   0.293  -4.0241   0.8237   1.0834
 AE0  C08  C  CR6   0  -0.134  -3.9229  -0.3159   0.3452
 AE0  C09  C  CH2   0  -0.674  -4.8957  -1.4493   0.3245
 AE0  C14  C  CH3   0  -0.688  -7.2431  -4.4255  -2.4587
 AE0  C19  C  CR6   0   0.100   0.5451   0.0481  -0.7528
 AE0  C23  C  CR16  0  -0.281   2.9094   0.3774  -0.3843
 AE0  C25  C  CR6   0   0.123   4.2137  -1.1117   1.1353
 AE0  C27  C  CR16  0  -0.228   5.4221  -1.5272   3.1928
 AE0  C29  C  CR16  0  -0.254   6.5919  -1.5955   1.1038
 AE0  C30  C  CR6   0   0.012   5.4056  -1.3166   0.4291
 AE0  C31  C  CR5   0   0.361   5.4396  -1.2972  -1.0362
 AE0  C34  C  CR5   0   0.661   6.0672  -0.7854  -3.0859
 AE0  C37  C  CH1   0  -0.324  -5.1794   1.1661   1.9878
 AE0  C38  C  CH3   0  -0.650  -4.6951   1.5186   3.3925
 AE0  C39  C  CH3   0  -0.652  -5.9743   2.3162   1.3667
 AE0  N06  N  N     0  -0.458  -3.0727   1.7950   1.0265
 AE0  N17  N  NR6   0  -0.549  -1.8766   0.5679  -0.5467
 AE0  N32  N  N     0  -0.145   4.6996  -2.0226  -1.7949
 AE0  N36  N  NR15  0  -0.682   6.2978  -0.5338  -1.7664
 AE0  O11  O  O     0  -0.448  -5.7747  -0.6012  -1.7486
 AE0  O12  O  O2    0  -0.456  -6.0728  -2.7533  -1.2334
 AE0  O16  O  O     0  -0.493  -2.6281  -1.4705  -1.2375
 AE0  O33  O  O     0  -0.371   5.0782  -1.7030  -3.0913
 AE0  O35  O  O     0  -0.453   6.5791  -0.3341  -4.0735
 AE0  H1   H  HCH2  0   0.235  -6.1831  -2.7501  -3.3053
 AE0  H2   H  HCH2  0   0.235  -7.6797  -2.3140  -2.4751
 AE0  H3   H  HCR6  0   0.259  -0.3036  -1.6375   0.2869
 AE0  H4   H  HCR6  0   0.259   1.7886  -2.2956   1.3537
 AE0  H5   H  HCR6  0   0.263   1.7059   1.6284  -1.6279
 AE0  H6   H  HCR6  0   0.267   3.3357  -1.0678   3.0880
 AE0  H7   H  HCR6  0   0.271   7.5261  -1.9234   3.0016
 AE0  H8   H  HCH3  0   0.228   0.3313   6.8681   1.9936
 AE0  H9   H  HCH3  0   0.217  -1.4066   6.6114   1.8640
 AE0  H10  H  HCH3  0   0.217  -0.4798   5.7552   3.0920
 AE0  H11  H  HCH2  0   0.215  -0.1685   5.3650   0.0663
 AE0  H12  H  HCH2  0   0.214   0.7621   4.5223   1.2839
 AE0  H13  H  HCH2  0   0.223  -1.3486   3.5098   2.1904
 AE0  H14  H  HCH2  0   0.225  -2.2735   4.3408   0.9644
 AE0  H15  H  HCH2  0   0.273  -0.9788   3.1532  -0.8212
 AE0  H16  H  HCH2  0   0.271  -0.0426   2.3332   0.3998
 AE0  H19  H  HCH2  0   0.305  -5.6589  -1.3375   1.0961
 AE0  H20  H  HCH2  0   0.289  -4.3963  -2.3975   0.5336
 AE0  H21  H  HCH3  0   0.236  -6.3860  -5.0980  -2.4292
 AE0  H22  H  HCH3  0   0.236  -7.8998  -4.6590  -1.6206
 AE0  H23  H  HCH3  0   0.239  -7.7930  -4.6246  -3.3781
 AE0  H24  H  HCH2  0   0.294  -0.5891   1.4117  -1.9583
 AE0  H25  H  HCH2  0   0.307  -0.9872  -0.2680  -2.2104
 AE0  H26  H  HCR6  0   0.258   3.8023   0.9643  -0.5636
 AE0  H27  H  HCR6  0   0.271   5.4185  -1.6077   4.2716
 AE0  H28  H  HCR6  0   0.276   7.5051  -1.7583   0.5450
 AE0  H29  H  HCH1  0   0.246  -5.8488   0.3094   2.0712
 AE0  H30  H  HCH3  0   0.232  -4.0294   2.3807   3.3727
 AE0  H31  H  HCH3  0   0.231  -5.5459   1.7600   4.0309
 AE0  H32  H  HCH3  0   0.230  -4.1604   0.6861   3.8517
 AE0  H33  H  HCH3  0   0.230  -5.3595   3.2126   1.2784
 AE0  H34  H  HCH3  0   0.232  -6.3389   2.0534   0.3725
 AE0  H35  H  HCH3  0   0.234  -6.8391   2.5578   1.9862
 AE0  H17  H  HNR5  0   0.452   6.9553   0.1457  -1.4125
 AE0  C18  C  CH2   0  -0.417  -0.7272   0.4612  -1.4462
 AE0  C04  C  CH2   0  -0.559  -1.0304   2.7596   0.2003

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
 AE0  C14  C13  single    1.509  0.020  1.509
 AE0  C13  O12  single    1.437  0.020  1.437
 AE0  O35  C34  double    1.201  0.020  1.201
 AE0  C34  O33  single    1.349  0.020  1.349
 AE0  C34  N36  single    1.363  0.020  1.363
 AE0  O33  N32  single    1.388  0.020  1.388
 AE0  O11  C10  double    1.205  0.020  1.205
 AE0  O12  C10  single    1.324  0.020  1.324
 AE0  C10  C09  single    1.511  0.020  1.511
 AE0  N32  C31  double    1.284  0.020  1.284
 AE0  N36  C31  single    1.361  0.020  1.361
 AE0  C09  C08  single    1.494  0.020  1.494
 AE0  C31  C30  single    1.466  0.020  1.466
 AE0  O16  C15  double    1.226  0.020  1.226
 AE0  C08  C15  single    1.440  0.020  1.440
 AE0  C08  C07  double    1.362  0.020  1.362
 AE0  C15  N17  single    1.394  0.020  1.394
 AE0  C30  C29  aromatic  1.393  0.020  1.393
 AE0  C30  C25  aromatic  1.400  0.020  1.400
 AE0  C29  C28  aromatic  1.385  0.020  1.385
 AE0  C39  C37  single    1.530  0.020  1.530
 AE0  C37  C07  single    1.507  0.020  1.507
 AE0  C37  C38  single    1.527  0.020  1.527
 AE0  C21  C20  aromatic  1.386  0.020  1.386
 AE0  C21  C22  aromatic  1.393  0.020  1.393
 AE0  C20  C19  aromatic  1.392  0.020  1.392
 AE0  C07  N06  single    1.361  0.020  1.361
 AE0  C25  C22  single    1.478  0.020  1.478
 AE0  C25  C26  aromatic  1.394  0.020  1.394
 AE0  C28  C27  aromatic  1.388  0.020  1.388
 AE0  C22  C23  aromatic  1.392  0.020  1.392
 AE0  N17  C18  single    1.463  0.020  1.463
 AE0  N17  C05  single    1.365  0.020  1.365
 AE0  C19  C18  single    1.507  0.020  1.507
 AE0  C19  C24  aromatic  1.391  0.020  1.391
 AE0  C23  C24  aromatic  1.385  0.020  1.385
 AE0  C26  C27  aromatic  1.386  0.020  1.386
 AE0  N06  C05  double    1.289  0.020  1.289
 AE0  C05  C04  single    1.500  0.020  1.500
 AE0  C04  C03  single    1.521  0.020  1.521
 AE0  C03  C02  single    1.524  0.020  1.524
 AE0  C02  C01  single    1.522  0.020  1.522
 AE0  C13  H1   single    0.970  0.020  1.090
 AE0  C13  H2   single    0.970  0.020  1.090
 AE0  C20  H3   single    0.930  0.020  1.080
 AE0  C21  H4   single    0.930  0.020  1.080
 AE0  C24  H5   single    0.930  0.020  1.080
 AE0  C26  H6   single    0.930  0.020  1.080
 AE0  C28  H7   single    0.930  0.020  1.080
 AE0  C01  H8   single    0.970  0.020  1.090
 AE0  C01  H9   single    0.970  0.020  1.090
 AE0  C01  H10  single    0.970  0.020  1.090
 AE0  C02  H11  single    0.970  0.020  1.090
 AE0  C02  H12  single    0.970  0.020  1.090
 AE0  C03  H13  single    0.970  0.020  1.090
 AE0  C03  H14  single    0.970  0.020  1.090
 AE0  C04  H15  single    0.970  0.020  1.090
 AE0  C04  H16  single    0.970  0.020  1.090
 AE0  C09  H19  single    0.970  0.020  1.090
 AE0  C09  H20  single    0.970  0.020  1.090
 AE0  C14  H21  single    0.970  0.020  1.090
 AE0  C14  H22  single    0.970  0.020  1.090
 AE0  C14  H23  single    0.970  0.020  1.090
 AE0  C18  H24  single    0.970  0.020  1.090
 AE0  C18  H25  single    0.970  0.020  1.090
 AE0  C23  H26  single    0.930  0.020  1.080
 AE0  C27  H27  single    0.930  0.020  1.080
 AE0  C29  H28  single    0.930  0.020  1.080
 AE0  C37  H29  single    0.970  0.020  1.090
 AE0  C38  H30  single    0.970  0.020  1.090
 AE0  C38  H31  single    0.970  0.020  1.090
 AE0  C38  H32  single    0.970  0.020  1.090
 AE0  C39  H33  single    0.970  0.020  1.090
 AE0  C39  H34  single    0.970  0.020  1.090
 AE0  C39  H35  single    0.970  0.020  1.090
 AE0  N36  H17  single    0.860  0.020  1.020

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
 AE0  O12  C10  O11  123.93  3.000
 AE0  O12  C10  C09  111.68  3.000
 AE0  O11  C10  C09  124.35  3.000
 AE0  H2   C13  H1   107.96  3.000
 AE0  H2   C13  O12  109.73  3.000
 AE0  H1   C13  O12  109.48  3.000
 AE0  H2   C13  C14  110.98  3.000
 AE0  H1   C13  C14  110.92  3.000
 AE0  O12  C13  C14  107.76  3.000
 AE0  O16  C15  N17  120.83  3.000
 AE0  N17  C15  C08  115.82  3.000
 AE0  O16  C15  C08  123.35  3.000
 AE0  H3   C20  C19  120.57  3.000
 AE0  H3   C20  C21  118.87  3.000
 AE0  C19  C20  C21  120.56  3.000
 AE0  H4   C21  C22  119.85  3.000
 AE0  H4   C21  C20  119.30  3.000
 AE0  C22  C21  C20  120.84  3.000
 AE0  C25  C22  C23  120.74  3.000
 AE0  C23  C22  C21  118.54  3.000
 AE0  C25  C22  C21  120.70  3.000
 AE0  H5   C24  C23  119.24  3.000
 AE0  H5   C24  C19  119.85  3.000
 AE0  C23  C24  C19  120.91  3.000
 AE0  H6   C26  C27  119.57  3.000
 AE0  H6   C26  C25  119.20  3.000
 AE0  C27  C26  C25  121.21  3.000
 AE0  H7   C28  C29  119.94  3.000
 AE0  H7   C28  C27  120.54  3.000
 AE0  C29  C28  C27  119.52  3.000
 AE0  H10  C01  H9   107.53  3.000
 AE0  H10  C01  H8   107.68  3.000
 AE0  H9   C01  H8   107.70  3.000
 AE0  H10  C01  C02  111.10  3.000
 AE0  H9   C01  C02  111.21  3.000
 AE0  H8   C01  C02  111.43  3.000
 AE0  H12  C02  H11  106.08  3.000
 AE0  H12  C02  C03  109.56  3.000
 AE0  H11  C02  C03  109.60  3.000
 AE0  H12  C02  C01  109.46  3.000
 AE0  H11  C02  C01  109.51  3.000
 AE0  C03  C02  C01  112.44  3.000
 AE0  H14  C03  H13  106.13  3.000
 AE0  H14  C03  C04  109.76  3.000
 AE0  H13  C03  C04  109.62  3.000
 AE0  H14  C03  C02  109.90  3.000
 AE0  H13  C03  C02  109.71  3.000
 AE0  C04  C03  C02  111.58  3.000
 AE0  N17  C05  N06  122.40  3.000
 AE0  N06  C05  C04  118.95  3.000
 AE0  N17  C05  C04  118.65  3.000
 AE0  N06  C07  C37  113.52  3.000
 AE0  N06  C07  C08  121.51  3.000
 AE0  C37  C07  C08  124.94  3.000
 AE0  C09  C08  C07  126.45  3.000
 AE0  C07  C08  C15  119.03  3.000
 AE0  C09  C08  C15  114.51  3.000
 AE0  H20  C09  H19  105.87  3.000
 AE0  H20  C09  C08  111.00  3.000
 AE0  H19  C09  C08  111.59  3.000
 AE0  H20  C09  C10  109.63  3.000
 AE0  H19  C09  C10  107.26  3.000
 AE0  C08  C09  C10  111.28  3.000
 AE0  H23  C14  H22  107.79  3.000
 AE0  H23  C14  H21  107.87  3.000
 AE0  H22  C14  H21  108.71  3.000
 AE0  H23  C14  C13  109.08  3.000
 AE0  H22  C14  C13  111.66  3.000
 AE0  H21  C14  C13  111.58  3.000
 AE0  C18  C19  C24  119.79  3.000
 AE0  C24  C19  C20  118.59  3.000
 AE0  C18  C19  C20  121.61  3.000
 AE0  H26  C23  C24  119.19  3.000
 AE0  H26  C23  C22  120.22  3.000
 AE0  C24  C23  C22  120.57  3.000
 AE0  C30  C25  C26  118.09  3.000
 AE0  C26  C25  C22  119.54  3.000
 AE0  C30  C25  C22  122.33  3.000
 AE0  H27  C27  C28  120.16  3.000
 AE0  H27  C27  C26  119.64  3.000
 AE0  C28  C27  C26  120.19  3.000
 AE0  H28  C29  C30  119.89  3.000
 AE0  H28  C29  C28  119.77  3.000
 AE0  C30  C29  C28  120.32  3.000
 AE0  C31  C30  C29  117.84  3.000
 AE0  C29  C30  C25  120.65  3.000
 AE0  C31  C30  C25  121.46  3.000
 AE0  N36  C31  N32  111.29  3.000
 AE0  N36  C31  C30  123.95  3.000
 AE0  N32  C31  C30  124.73  3.000
 AE0  O35  C34  O33  124.40  3.000
 AE0  O33  C34  N36  104.68  3.000
 AE0  O35  C34  N36  130.91  3.000
 AE0  H29  C37  C39  107.62  3.000
 AE0  H29  C37  C38  107.80  3.000
 AE0  C39  C37  C38  111.39  3.000
 AE0  H29  C37  C07  109.76  3.000
 AE0  C38  C37  C07  111.19  3.000
 AE0  C39  C37  C07  109.00  3.000
 AE0  H32  C38  H31  107.75  3.000
 AE0  H32  C38  H30  108.18  3.000
 AE0  H31  C38  H30  108.19  3.000
 AE0  H32  C38  C37  111.50  3.000
 AE0  H31  C38  C37  110.01  3.000
 AE0  H30  C38  C37  111.09  3.000
 AE0  H35  C39  H34  107.81  3.000
 AE0  H35  C39  H33  108.11  3.000
 AE0  H34  C39  H33  108.22  3.000
 AE0  H35  C39  C37  110.36  3.000
 AE0  H34  C39  C37  111.25  3.000
 AE0  H33  C39  C37  110.97  3.000
 AE0  C07  N06  C05  120.35  3.000
 AE0  C18  N17  C05  121.21  3.000
 AE0  C05  N17  C15  120.87  3.000
 AE0  C18  N17  C15  117.92  3.000
 AE0  O33  N32  C31  105.34  3.000
 AE0  H17  N36  C34  125.02  3.000
 AE0  H17  N36  C31  126.87  3.000
 AE0  C34  N36  C31  108.01  3.000
 AE0  C13  O12  C10  118.07  3.000
 AE0  N32  O33  C34  110.66  3.000
 AE0  H25  C18  H24  106.57  3.000
 AE0  H25  C18  N17  107.03  3.000
 AE0  H24  C18  N17  108.98  3.000
 AE0  H25  C18  C19  109.96  3.000
 AE0  H24  C18  C19  110.42  3.000
 AE0  N17  C18  C19  113.60  3.000
 AE0  H16  C04  H15  105.51  3.000
 AE0  H16  C04  C05  109.03  3.000
 AE0  H15  C04  C05  108.85  3.000
 AE0  H16  C04  C03  109.49  3.000
 AE0  H15  C04  C03  109.50  3.000
 AE0  C05  C04  C03  114.10  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
 AE0  CONST_01  C25  C22  C21  C20   180.00   0.0  0
 AE0  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 AE0  CONST_03  C23  C24  C19  C20     0.00   0.0  0
 AE0  CONST_04  C24  C19  C20  C21     0.00   0.0  0
 AE0  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 AE0  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 AE0  CONST_09  C29  C30  C25  C22   180.00   0.0  0
 AE0  CONST_10  C27  C26  C25  C22   180.00   0.0  0
 AE0  CONST_11  C19  C24  C23  C22     0.00   0.0  0
 AE0  CONST_12  C25  C22  C23  C24   180.00   0.0  0
 AE0  CONST_13  C29  C30  C25  C26     0.00   0.0  0
 AE0  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 AE0  CONST_16  C25  C30  C29  C28     0.00   0.0  0
 AE0  CONST_17  C25  C26  C27  C28     0.00   0.0  0
 AE0  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 AE0  CONST_20  C30  C25  C26  C27     0.00   0.0  0
 AE0  CONST_21  C31  C30  C25  C22     0.00   0.0  0
 AE0  CONST_22  C31  C30  C25  C26   180.00   0.0  0
 AE0  CONST_23  C31  C30  C29  C28   180.00   0.0  0
 AE0  CONST_24  N06  C05  N17  C15     0.00   0.0  0
 AE0  CONST_25  C08  C15  N17  C05     0.00   0.0  0
 AE0  CONST_26  N17  C05  N06  C07     0.00   0.0  0
 AE0  CONST_27  O33  N32  C31  C30   180.00   0.0  0
 AE0  CONST_28  C34  N36  C31  C30   180.00   0.0  0
 AE0  CONST_29  C34  O33  N32  C31     0.00   0.0  0
 AE0  CONST_30  O33  C34  N36  C31     0.00   0.0  0
 AE0  CONST_31  N32  C31  N36  C34     0.00   0.0  0
 AE0  CONST_32  N36  C34  O33  N32     0.00   0.0  0
 AE0  CONST_33  O33  N32  C31  N36     0.00   0.0  0
 AE0  CONST_34  C18  C19  C20  C21   180.00   0.0  0
 AE0  CONST_35  C23  C24  C19  C18   180.00   0.0  0
 AE0  CONST_36  C04  C05  N17  C15   180.00   0.0  0
 AE0  CONST_37  C07  N06  C05  C04   180.00   0.0  0
 AE0  CONST_38  O16  C15  N17  C05   180.00   0.0  0
 AE0  CONST_39  C18  N17  C15  C08   180.00   0.0  0
 AE0  CONST_40  N06  C05  N17  C18   180.00   0.0  0
 AE0  CONST_41  H5   C24  C19  C20   180.00   0.0  0
 AE0  CONST_42  H26  C23  C22  C21   180.00   0.0  0
 AE0  CONST_43  H3   C20  C21  C22   180.00   0.0  0
 AE0  CONST_44  H6   C26  C25  C22     0.00   0.0  0
 AE0  CONST_45  H7   C28  C27  C26   180.00   0.0  0
 AE0  CONST_46  H4   C21  C20  C19   180.00   0.0  0
 AE0  CONST_47  H28  C29  C30  C25   180.00   0.0  0
 AE0  CONST_48  H27  C27  C26  C25   180.00   0.0  0
 AE0  CONST_49  H17  N36  C31  C30     0.00   0.0  0
 AE0  CONST_50  C18  N17  C05  C04     0.00   0.0  0
 AE0  CONST_51  O16  C15  N17  C18     0.00   0.0  0
 AE0  Var_01    N32  C31  C30  C25   -54.49  30.0  1
 AE0  Var_02    C19  C18  N17  C15  -101.22  30.0  3
 AE0  Var_03    N17  C18  C19  C20    49.86  30.0  2
 AE0  Var_04    C15  C08  C09  C10   -67.65  30.0  3
 AE0  Var_05    N17  C05  C04  C03  -177.30  30.0  1
 AE0  Var_06    C39  C37  C07  C08  -109.70  30.0  2
 AE0  Var_07    C05  C04  C03  C02   179.42  30.0  1
 AE0  Var_08    O11  C10  C09  C08   -25.39  30.0  1
 AE0  Var_09    H33  C39  C37  C07   -62.28  30.0  3
 AE0  Var_10    H30  C38  C37  C07    60.40  30.0  3
 AE0  Var_11    C14  C13  O12  C10  -179.16  30.0  1
 AE0  Var_12    C04  C03  C02  C01  -179.35  30.0  1
 AE0  Var_13    H8   C01  C02  C03   179.52  30.0  3
 AE0  Var_14    H21  C14  C13  O12   -59.91  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
 AE0  plan-1  C30  0.020
 AE0  plan-1  C31  0.020
 AE0  plan-1  C34  0.020
 AE0  plan-1  N32  0.020
 AE0  plan-1  N36  0.020
 AE0  plan-1  O33  0.020
 AE0  plan-1  O35  0.020
 AE0  plan-1  H17  0.020
 AE0  plan-2  C10  0.020
 AE0  plan-2  C09  0.020
 AE0  plan-2  O11  0.020
 AE0  plan-2  O12  0.020
 AE0  plan-3  C20  0.020
 AE0  plan-3  C21  0.020
 AE0  plan-3  C22  0.020
 AE0  plan-3  C24  0.020
 AE0  plan-3  C19  0.020
 AE0  plan-3  C23  0.020
 AE0  plan-3  C25  0.020
 AE0  plan-3  H3   0.020
 AE0  plan-3  H4   0.020
 AE0  plan-3  H5   0.020
 AE0  plan-3  H26  0.020
 AE0  plan-3  C18  0.020
 AE0  plan-4  C15  0.020
 AE0  plan-4  C05  0.020
 AE0  plan-4  C07  0.020
 AE0  plan-4  C08  0.020
 AE0  plan-4  C09  0.020
 AE0  plan-4  C37  0.020
 AE0  plan-4  N06  0.020
 AE0  plan-4  N17  0.020
 AE0  plan-4  O16  0.020
 AE0  plan-4  C18  0.020
 AE0  plan-4  C04  0.020
 AE0  plan-5  C22  0.020
 AE0  plan-5  C26  0.020
 AE0  plan-5  C28  0.020
 AE0  plan-5  C25  0.020
 AE0  plan-5  C27  0.020
 AE0  plan-5  C29  0.020
 AE0  plan-5  C30  0.020
 AE0  plan-5  C31  0.020
 AE0  plan-5  H6   0.020
 AE0  plan-5  H7   0.020
 AE0  plan-5  H27  0.020
 AE0  plan-5  H28  0.020

