# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 19:36:57 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(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
 E6Y  E6Y  (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione  ligand  89  38  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E6Y
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
 E6Y  C2   C  CH1   0  -0.255  27.3255   5.6527  16.0216
 E6Y  C4   C  C     0   0.558  28.3431   5.9755  14.9194
 E6Y  C12  C  CH1   0  -0.242  31.2964   8.3001  15.6839
 E6Y  C14  C  CH2   0  -0.418  32.4616   9.0564  16.3298
 E6Y  C17  C  CH2   0  -0.438  32.0891  10.3631  17.0281
 E6Y  C20  C  CH2   0  -0.440  31.0258  10.2300  18.1180
 E6Y  C23  C  CH2   0  -0.424  31.3953   9.2192  19.1973
 E6Y  C26  C  CH2   0  -0.464  30.4715   9.2201  20.4115
 E6Y  C29  C  CH2   0  -0.159  29.0130   8.9207  20.1260
 E6Y  C33  C  CH2   0  -0.274  27.6364   7.1120  19.5228
 E6Y  C36  C  C     0   0.523  27.4585   6.1047  18.3977
 E6Y  C38  C  CH3   0  -0.683  30.6243   9.1227  14.5889
 E6Y  C42  C  CH1   0   0.058  31.3788   4.7371  14.0028
 E6Y  C46  C  CH2   0  -0.288  30.3970   3.9118  13.1841
 E6Y  C51  C  CT    0   0.069  30.2241   1.9242  11.8138
 E6Y  C52  C  CH2   0  -0.496  29.9730   0.4599  12.0353
 E6Y  C55  C  CH2   0  -0.487  28.8321   1.4233  12.1330
 E6Y  C58  C  CR6   0   0.205  30.5234   2.3777  10.4167
 E6Y  C59  C  CR16  0  -0.411  31.5413   3.2967  10.1867
 E6Y  C61  C  CR6   0   0.221  31.8576   3.7675   8.9096
 E6Y  C62  C  CR16  0  -0.364  31.1319   3.2687   7.8336
 E6Y  C64  C  CR16  0  -0.219  30.1195   2.3370   8.0412
 E6Y  C66  C  CR16  0  -0.388  29.8087   1.8981   9.3157
 E6Y  C68  C  CT    0  -0.168  32.9608   4.8108   8.7597
 E6Y  C69  C  CH3   0  -0.633  34.2723   4.2584   9.3341
 E6Y  C7   C  CH1   0  -0.123  30.7721   6.0871  14.4460
 E6Y  C73  C  CH3   0  -0.664  33.2046   5.1908   7.2993
 E6Y  C77  C  CH3   0  -0.643  32.5626   6.0772   9.5311
 E6Y  C82  C  CH3   0  -0.643  25.8972   5.6186  15.5039
 E6Y  C9   C  CH2   0  -0.438  31.8073   6.9580  15.1593
 E6Y  N1   N  NT    0  -0.442  27.4846   6.5828  17.1330
 E6Y  N49  N  NH1   0  -0.625  30.9589   2.6212  12.8273
 E6Y  N5   N  NH1   0  -0.627  29.6249   5.8709  15.3063
 E6Y  O32  O  O2    0  -0.483  28.8988   7.7089  19.4049
 E6Y  O37  O  O     0  -0.495  27.3037   4.9183  18.6522
 E6Y  O44  O  OH1   0  -0.650  32.5263   4.9453  13.2113
 E6Y  O81  O  O     0  -0.481  27.9962   6.2753  13.7882
 E6Y  H1   H  HCH1  0   0.295  27.5753   4.6589  16.3974
 E6Y  H2   H  HCH1  0   0.223  30.5544   8.1010  16.4656
 E6Y  H3   H  HCH2  0   0.220  32.9522   8.3911  17.0481
 E6Y  H4   H  HCH2  0   0.218  33.2145   9.2670  15.5619
 E6Y  H5   H  HCH2  0   0.222  32.9973  10.7820  17.4725
 E6Y  H6   H  HCH2  0   0.220  31.7559  11.0978  16.2898
 E6Y  H7   H  HCH2  0   0.220  30.8736  11.2118  18.5782
 E6Y  H8   H  HCH2  0   0.217  30.0624   9.9638  17.6717
 E6Y  H9   H  HCH2  0   0.221  31.4275   8.2139  18.7699
 E6Y  H10  H  HCH2  0   0.219  32.4122   9.4269  19.5457
 E6Y  H11  H  HCH2  0   0.229  30.8441   8.4996  21.1454
 E6Y  H12  H  HCH2  0   0.224  30.5071  10.1982  20.9011
 E6Y  H13  H  HCH2  0   0.206  28.5465   9.7352  19.5559
 E6Y  H14  H  HCH2  0   0.221  28.4740   8.8542  21.0796
 E6Y  H15  H  HCH2  0   0.234  26.8228   7.8500  19.4900
 E6Y  H16  H  HCH2  0   0.249  27.5361   6.5740  20.4722
 E6Y  H17  H  HCH3  0   0.235  30.3375  10.1096  14.9528
 E6Y  H18  H  HCH3  0   0.220  31.2953   9.2648  13.7377
 E6Y  H19  H  HCH3  0   0.232  29.7163   8.6459  14.2195
 E6Y  H20  H  HCH1  0   0.203  31.6373   4.1728  14.9138
 E6Y  H21  H  HCH2  0   0.232  30.1550   4.4560  12.2673
 E6Y  H22  H  HCH2  0   0.223  29.4568   3.8087  13.7375
 E6Y  H23  H  HCH2  0   0.258  30.0249  -0.1943  11.1738
 E6Y  H24  H  HCH2  0   0.262  30.3496   0.0139  12.9491
 E6Y  H25  H  HCH2  0   0.250  28.0734   1.4199  11.3607
 E6Y  H26  H  HCH2  0   0.259  28.4496   1.6491  13.1219
 E6Y  H27  H  HCR6  0   0.278  32.0974   3.6604  11.0405
 E6Y  H28  H  HCR6  0   0.244  31.3386   3.5955   6.8236
 E6Y  H29  H  HCR6  0   0.246  29.5617   1.9565   7.1945
 E6Y  H30  H  HCR6  0   0.240  29.0096   1.1774   9.4392
 E6Y  H31  H  HCH3  0   0.227  34.1804   4.0006  10.3896
 E6Y  H32  H  HCH3  0   0.226  34.5883   3.3626   8.7965
 E6Y  H33  H  HCH3  0   0.225  35.0678   5.0012   9.2455
 E6Y  H34  H  HCH1  0   0.252  30.4171   6.6066  13.5531
 E6Y  H35  H  HCH3  0   0.228  32.3160   5.6169   6.8301
 E6Y  H36  H  HCH3  0   0.235  33.9953   5.9409   7.2399
 E6Y  H37  H  HCH3  0   0.228  33.5232   4.3339   6.7022
 E6Y  H38  H  HCH3  0   0.237  32.4128   5.8798  10.5935
 E6Y  H39  H  HCH3  0   0.222  33.3437   6.8359   9.4432
 E6Y  H40  H  HCH3  0   0.223  31.6377   6.5034   9.1366
 E6Y  H41  H  HCH3  0   0.241  25.2287   5.3197  16.3106
 E6Y  H42  H  HCH3  0   0.231  25.5656   6.5850  15.1254
 E6Y  H43  H  HCH3  0   0.241  25.7942   4.8921  14.6993
 E6Y  H44  H  HCH3  0   0.267  27.0892   8.6061  17.5977
 E6Y  H45  H  HCH3  0   0.257  28.4953   8.3569  16.5638
 E6Y  H46  H  HCH3  0   0.259  26.8616   8.1624  15.9279
 E6Y  H47  H  HCH2  0   0.230  32.2394   6.3924  15.9941
 E6Y  H48  H  HCH2  0   0.229  32.6254   7.1576  14.4621
 E6Y  H49  H  HNH1  0   0.350  31.0477   2.0449  13.6540
 E6Y  H51  H  HNH1  0   0.397  29.8128   5.6083  16.2627
 E6Y  H52  H  HOH1  0   0.454  33.2634   5.1781  13.7828
 E6Y  C86  C  CH3   0  -0.548  27.4948   7.9951  16.7975

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
 E6Y  C73  C68  single    1.529  0.020  1.529
 E6Y  C69  C68  single    1.535  0.020  1.535
 E6Y  C68  C61  single    1.526  0.020  1.526
 E6Y  C68  C77  single    1.535  0.020  1.535
 E6Y  C62  C61  aromatic  1.390  0.020  1.390
 E6Y  C62  C64  aromatic  1.391  0.020  1.391
 E6Y  C61  C59  aromatic  1.397  0.020  1.397
 E6Y  C64  C66  aromatic  1.383  0.020  1.383
 E6Y  C59  C58  aromatic  1.391  0.020  1.391
 E6Y  C66  C58  aromatic  1.398  0.020  1.398
 E6Y  C58  C51  single    1.499  0.020  1.499
 E6Y  C52  C51  single    1.502  0.020  1.502
 E6Y  C52  C55  single    1.496  0.020  1.496
 E6Y  C51  C55  single    1.513  0.020  1.513
 E6Y  C51  N49  single    1.433  0.020  1.433
 E6Y  N49  C46  single    1.452  0.020  1.452
 E6Y  C46  C42  single    1.522  0.020  1.522
 E6Y  O44  C42  single    1.409  0.020  1.409
 E6Y  O81  C4   double    1.221  0.020  1.221
 E6Y  C42  C7   single    1.545  0.020  1.545
 E6Y  C38  C12  single    1.526  0.020  1.526
 E6Y  C7   C9   single    1.529  0.020  1.529
 E6Y  C7   N5   single    1.450  0.020  1.450
 E6Y  C4   N5   single    1.343  0.020  1.343
 E6Y  C4   C2   single    1.534  0.020  1.534
 E6Y  C9   C12  single    1.529  0.020  1.529
 E6Y  C82  C2   single    1.520  0.020  1.520
 E6Y  C12  C14  single    1.532  0.020  1.532
 E6Y  C2   N1   single    1.458  0.020  1.458
 E6Y  C14  C17  single    1.528  0.020  1.528
 E6Y  C86  N1   single    1.452  0.020  1.452
 E6Y  N1   C36  single    1.352  0.020  1.352
 E6Y  C17  C20  single    1.528  0.020  1.528
 E6Y  C20  C23  single    1.524  0.020  1.524
 E6Y  C36  O37  double    1.223  0.020  1.223
 E6Y  C36  C33  single    1.521  0.020  1.521
 E6Y  C33  O32  single    1.401  0.020  1.401
 E6Y  C23  C26  single    1.526  0.020  1.526
 E6Y  C29  O32  single    1.415  0.020  1.415
 E6Y  C29  C26  single    1.516  0.020  1.516
 E6Y  C2   H1   single    0.970  0.020  1.090
 E6Y  C12  H2   single    0.970  0.020  1.090
 E6Y  C14  H3   single    0.970  0.020  1.090
 E6Y  C14  H4   single    0.970  0.020  1.090
 E6Y  C17  H5   single    0.970  0.020  1.090
 E6Y  C17  H6   single    0.970  0.020  1.090
 E6Y  C20  H7   single    0.970  0.020  1.090
 E6Y  C20  H8   single    0.970  0.020  1.090
 E6Y  C23  H9   single    0.970  0.020  1.090
 E6Y  C23  H10  single    0.970  0.020  1.090
 E6Y  C26  H11  single    0.970  0.020  1.090
 E6Y  C26  H12  single    0.970  0.020  1.090
 E6Y  C29  H13  single    0.970  0.020  1.090
 E6Y  C29  H14  single    0.970  0.020  1.090
 E6Y  C33  H15  single    0.970  0.020  1.090
 E6Y  C33  H16  single    0.970  0.020  1.090
 E6Y  C38  H17  single    0.970  0.020  1.090
 E6Y  C38  H18  single    0.970  0.020  1.090
 E6Y  C38  H19  single    0.970  0.020  1.090
 E6Y  C42  H20  single    0.970  0.020  1.090
 E6Y  C46  H21  single    0.970  0.020  1.090
 E6Y  C46  H22  single    0.970  0.020  1.090
 E6Y  C52  H23  single    0.970  0.020  1.090
 E6Y  C52  H24  single    0.970  0.020  1.090
 E6Y  C55  H25  single    0.970  0.020  1.090
 E6Y  C55  H26  single    0.970  0.020  1.090
 E6Y  C59  H27  single    0.930  0.020  1.080
 E6Y  C62  H28  single    0.930  0.020  1.080
 E6Y  C64  H29  single    0.930  0.020  1.080
 E6Y  C66  H30  single    0.930  0.020  1.080
 E6Y  C69  H31  single    0.970  0.020  1.090
 E6Y  C69  H32  single    0.970  0.020  1.090
 E6Y  C69  H33  single    0.970  0.020  1.090
 E6Y  C7   H34  single    0.970  0.020  1.090
 E6Y  C73  H35  single    0.970  0.020  1.090
 E6Y  C73  H36  single    0.970  0.020  1.090
 E6Y  C73  H37  single    0.970  0.020  1.090
 E6Y  C77  H38  single    0.970  0.020  1.090
 E6Y  C77  H39  single    0.970  0.020  1.090
 E6Y  C77  H40  single    0.970  0.020  1.090
 E6Y  C82  H41  single    0.970  0.020  1.090
 E6Y  C82  H42  single    0.970  0.020  1.090
 E6Y  C82  H43  single    0.970  0.020  1.090
 E6Y  C86  H44  single    0.970  0.020  1.090
 E6Y  C86  H45  single    0.970  0.020  1.090
 E6Y  C86  H46  single    0.970  0.020  1.090
 E6Y  C9   H47  single    0.970  0.020  1.090
 E6Y  C9   H48  single    0.970  0.020  1.090
 E6Y  N49  H49  single    0.890  0.020  1.040
 E6Y  N5   H51  single    0.860  0.020  1.020
 E6Y  O44  H52  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
 E6Y  H1   C2   N1   107.06  3.000
 E6Y  H1   C2   C82  108.18  3.000
 E6Y  N1   C2   C82  112.12  3.000
 E6Y  H1   C2   C4   106.68  3.000
 E6Y  N1   C2   C4   109.94  3.000
 E6Y  C82  C2   C4   112.54  3.000
 E6Y  O81  C4   N5   123.88  3.000
 E6Y  N5   C4   C2   114.18  3.000
 E6Y  O81  C4   C2   121.93  3.000
 E6Y  H2   C12  C9   108.15  3.000
 E6Y  H2   C12  C38  108.16  3.000
 E6Y  C9   C12  C38  111.98  3.000
 E6Y  H2   C12  C14  107.69  3.000
 E6Y  C9   C12  C14  108.90  3.000
 E6Y  C38  C12  C14  111.81  3.000
 E6Y  H4   C14  H3   105.58  3.000
 E6Y  H4   C14  C17  108.87  3.000
 E6Y  H3   C14  C17  109.21  3.000
 E6Y  H4   C14  C12  108.78  3.000
 E6Y  H3   C14  C12  108.51  3.000
 E6Y  C17  C14  C12  115.44  3.000
 E6Y  H6   C17  H5   105.65  3.000
 E6Y  H6   C17  C20  109.15  3.000
 E6Y  H5   C17  C20  108.72  3.000
 E6Y  H6   C17  C14  109.90  3.000
 E6Y  H5   C17  C14  108.10  3.000
 E6Y  C20  C17  C14  114.90  3.000
 E6Y  H8   C20  H7   105.49  3.000
 E6Y  H8   C20  C23  109.92  3.000
 E6Y  H7   C20  C23  109.31  3.000
 E6Y  H8   C20  C17  110.04  3.000
 E6Y  H7   C20  C17  108.56  3.000
 E6Y  C23  C20  C17  113.21  3.000
 E6Y  H10  C23  H9   105.75  3.000
 E6Y  H10  C23  C26  108.00  3.000
 E6Y  H9   C23  C26  109.25  3.000
 E6Y  H10  C23  C20  108.95  3.000
 E6Y  H9   C23  C20  109.89  3.000
 E6Y  C26  C23  C20  114.61  3.000
 E6Y  H12  C26  H11  106.11  3.000
 E6Y  H12  C26  C29  106.97  3.000
 E6Y  H11  C26  C29  108.90  3.000
 E6Y  H12  C26  C23  109.69  3.000
 E6Y  H11  C26  C23  109.11  3.000
 E6Y  C29  C26  C23  115.63  3.000
 E6Y  H14  C29  H13  106.70  3.000
 E6Y  H14  C29  O32  110.57  3.000
 E6Y  H13  C29  O32  109.65  3.000
 E6Y  H14  C29  C26  108.72  3.000
 E6Y  H13  C29  C26  111.10  3.000
 E6Y  O32  C29  C26  110.04  3.000
 E6Y  H16  C33  H15  106.72  3.000
 E6Y  H16  C33  O32  111.38  3.000
 E6Y  H15  C33  O32  112.23  3.000
 E6Y  H16  C33  C36  107.76  3.000
 E6Y  H15  C33  C36  109.64  3.000
 E6Y  O32  C33  C36  108.99  3.000
 E6Y  O37  C36  N1   122.68  3.000
 E6Y  O37  C36  C33  120.23  3.000
 E6Y  N1   C36  C33  117.09  3.000
 E6Y  H19  C38  H18  107.72  3.000
 E6Y  H19  C38  H17  106.86  3.000
 E6Y  H18  C38  H17  107.68  3.000
 E6Y  H19  C38  C12  111.98  3.000
 E6Y  H18  C38  C12  111.01  3.000
 E6Y  H17  C38  C12  111.37  3.000
 E6Y  H20  C42  O44  110.42  3.000
 E6Y  H20  C42  C7   107.59  3.000
 E6Y  O44  C42  C7   110.59  3.000
 E6Y  H20  C42  C46  108.56  3.000
 E6Y  C7   C42  C46  112.02  3.000
 E6Y  O44  C42  C46  107.66  3.000
 E6Y  H22  C46  H21  106.28  3.000
 E6Y  H22  C46  N49  111.87  3.000
 E6Y  H21  C46  N49  108.79  3.000
 E6Y  H22  C46  C42  109.44  3.000
 E6Y  H21  C46  C42  108.91  3.000
 E6Y  N49  C46  C42  111.38  3.000
 E6Y  N49  C51  C58  114.18  3.000
 E6Y  N49  C51  C55  118.91  3.000
 E6Y  C58  C51  C55  118.71  3.000
 E6Y  N49  C51  C52  117.11  3.000
 E6Y  C55  C51  C52   59.50  3.000
 E6Y  C58  C51  C52  117.76  3.000
 E6Y  H24  C52  H23  113.91  3.000
 E6Y  H24  C52  C55  118.33  3.000
 E6Y  H23  C52  C55  118.51  3.000
 E6Y  H24  C52  C51  117.85  3.000
 E6Y  H23  C52  C51  117.62  3.000
 E6Y  C55  C52  C51   60.62  3.000
 E6Y  H26  C55  H25  113.83  3.000
 E6Y  H26  C55  C52  117.56  3.000
 E6Y  H25  C55  C52  119.06  3.000
 E6Y  H26  C55  C51  116.62  3.000
 E6Y  H25  C55  C51  119.68  3.000
 E6Y  C52  C55  C51   59.87  3.000
 E6Y  C66  C58  C59  118.09  3.000
 E6Y  C66  C58  C51  121.89  3.000
 E6Y  C59  C58  C51  120.02  3.000
 E6Y  H27  C59  C61  119.45  3.000
 E6Y  H27  C59  C58  117.90  3.000
 E6Y  C61  C59  C58  122.65  3.000
 E6Y  C68  C61  C62  123.14  3.000
 E6Y  C62  C61  C59  117.92  3.000
 E6Y  C68  C61  C59  118.94  3.000
 E6Y  H28  C62  C64  118.73  3.000
 E6Y  H28  C62  C61  120.97  3.000
 E6Y  C64  C62  C61  120.30  3.000
 E6Y  H29  C64  C66  119.55  3.000
 E6Y  H29  C64  C62  119.56  3.000
 E6Y  C66  C64  C62  120.89  3.000
 E6Y  H30  C66  C64  118.81  3.000
 E6Y  H30  C66  C58  121.05  3.000
 E6Y  C64  C66  C58  120.13  3.000
 E6Y  C77  C68  C73  108.44  3.000
 E6Y  C77  C68  C69  109.30  3.000
 E6Y  C73  C68  C69  108.11  3.000
 E6Y  C77  C68  C61  109.09  3.000
 E6Y  C69  C68  C61  109.57  3.000
 E6Y  C73  C68  C61  112.28  3.000
 E6Y  H33  C69  H32  107.90  3.000
 E6Y  H33  C69  H31  107.50  3.000
 E6Y  H32  C69  H31  107.89  3.000
 E6Y  H33  C69  C68  110.32  3.000
 E6Y  H32  C69  C68  111.01  3.000
 E6Y  H31  C69  C68  112.05  3.000
 E6Y  H34  C7   N5   107.39  3.000
 E6Y  H34  C7   C9   109.29  3.000
 E6Y  N5   C7   C9   110.10  3.000
 E6Y  H34  C7   C42  107.98  3.000
 E6Y  N5   C7   C42  110.53  3.000
 E6Y  C9   C7   C42  111.44  3.000
 E6Y  H37  C73  H36  107.35  3.000
 E6Y  H37  C73  H35  107.99  3.000
 E6Y  H36  C73  H35  107.35  3.000
 E6Y  H37  C73  C68  111.95  3.000
 E6Y  H36  C73  C68  109.78  3.000
 E6Y  H35  C73  C68  112.20  3.000
 E6Y  H40  C77  H39  107.79  3.000
 E6Y  H40  C77  H38  107.83  3.000
 E6Y  H39  C77  H38  107.59  3.000
 E6Y  H40  C77  C68  111.10  3.000
 E6Y  H39  C77  C68  110.30  3.000
 E6Y  H38  C77  C68  112.06  3.000
 E6Y  H43  C82  H42  107.83  3.000
 E6Y  H43  C82  H41  107.81  3.000
 E6Y  H42  C82  H41  108.29  3.000
 E6Y  H43  C82  C2   110.83  3.000
 E6Y  H42  C82  C2   112.62  3.000
 E6Y  H41  C82  C2   109.31  3.000
 E6Y  H48  C9   H47  106.53  3.000
 E6Y  H48  C9   C7   108.24  3.000
 E6Y  H47  C9   C7   109.15  3.000
 E6Y  H48  C9   C12  107.97  3.000
 E6Y  H47  C9   C12  108.85  3.000
 E6Y  C7   C9   C12  115.71  3.000
 E6Y  C86  N1   C36  124.08  3.000
 E6Y  C36  N1   C2   119.03  3.000
 E6Y  C86  N1   C2   116.44  3.000
 E6Y  H49  N49  C51  110.23  3.000
 E6Y  H49  N49  C46  109.85  3.000
 E6Y  C51  N49  C46  114.06  3.000
 E6Y  H51  N5   C7   116.98  3.000
 E6Y  H51  N5   C4   118.09  3.000
 E6Y  C7   N5   C4   124.92  3.000
 E6Y  C33  O32  C29  113.24  3.000
 E6Y  H52  O44  C42  109.04  3.000
 E6Y  H46  C86  H45  108.17  3.000
 E6Y  H46  C86  H44  106.56  3.000
 E6Y  H45  C86  H44  108.32  3.000
 E6Y  H46  C86  N1   109.27  3.000
 E6Y  H45  C86  N1   112.29  3.000
 E6Y  H44  C86  N1   112.00  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
 E6Y  CONST_01  C62  C61  C59  C58     0.00   0.0  0
 E6Y  CONST_02  C62  C64  C66  C58     0.00   0.0  0
 E6Y  CONST_03  C64  C62  C61  C59     0.00   0.0  0
 E6Y  CONST_04  C64  C66  C58  C59     0.00   0.0  0
 E6Y  CONST_05  C66  C64  C62  C61     0.00   0.0  0
 E6Y  CONST_06  C66  C58  C59  C61     0.00   0.0  0
 E6Y  CONST_07  C61  C59  C58  C51   180.00   0.0  0
 E6Y  CONST_08  C64  C66  C58  C51   180.00   0.0  0
 E6Y  CONST_09  C7   N5   C4   C2    180.00   0.0  0
 E6Y  CONST_10  C33  C36  N1   C2    180.00   0.0  0
 E6Y  CONST_11  C68  C61  C59  C58   180.00   0.0  0
 E6Y  CONST_12  C68  C61  C62  C64   180.00   0.0  0
 E6Y  CONST_13  O37  C36  N1   C2      0.00   0.0  0
 E6Y  CONST_14  C86  N1   C36  C33     0.00   0.0  0
 E6Y  CONST_15  O81  C4   N5   C7      0.00   0.0  0
 E6Y  CONST_16  H27  C59  C58  C51     0.00   0.0  0
 E6Y  CONST_17  H30  C66  C58  C51     0.00   0.0  0
 E6Y  CONST_18  H29  C64  C66  C58   180.00   0.0  0
 E6Y  CONST_19  H28  C62  C61  C59   180.00   0.0  0
 E6Y  CONST_20  H51  N5   C4   C2      0.00   0.0  0
 E6Y  CONST_21  O37  C36  N1   C86   180.00   0.0  0
 E6Y  Var_01    C20  C17  C14  C12    56.48  30.0  1
 E6Y  Var_02    C23  C20  C17  C14    55.80  30.0  1
 E6Y  Var_03    C26  C23  C20  C17   170.68  30.0  1
 E6Y  Var_04    C29  C26  C23  C20    59.53  30.0  1
 E6Y  Var_05    O32  C29  C26  C23    53.35  30.0  1
 E6Y  Var_06    C36  C33  O32  C29   161.85  30.0  1
 E6Y  Var_07    C59  C58  C51  C52  -136.74  30.0  3
 E6Y  Var_08    C58  C51  C55  C52   107.08  30.0  1
 E6Y  Var_09    O32  C33  C36  N1    -62.02  30.0  1
 E6Y  Var_10    H25  C55  C52  C51   109.42  30.0  1
 E6Y  Var_11    C73  C68  C61  C59   178.55  30.0  2
 E6Y  Var_12    H44  C86  N1   C2    149.25  30.0  3
 E6Y  Var_13    C51  N49  C46  C42  -166.48  30.0  1
 E6Y  Var_14    H35  C73  C68  C61    60.43  30.0  3
 E6Y  Var_15    H31  C69  C68  C61   -59.48  30.0  3
 E6Y  Var_16    H38  C77  C68  C61    59.72  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E6Y  chir_01  C2   C4   C82  N1   positiv
 E6Y  chir_02  C12  C38  C9   C14  negativ
 E6Y  chir_03  C42  O44  C7   C46  negativ
 E6Y  chir_05  C7   C42  C9   N5   positiv
 E6Y  chir_06  C51  C52  C55  N49  both

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
 E6Y  plan-1  C51  0.020
 E6Y  plan-1  C58  0.020
 E6Y  plan-1  C59  0.020
 E6Y  plan-1  C61  0.020
 E6Y  plan-1  C62  0.020
 E6Y  plan-1  C64  0.020
 E6Y  plan-1  C66  0.020
 E6Y  plan-1  C68  0.020
 E6Y  plan-1  H27  0.020
 E6Y  plan-1  H28  0.020
 E6Y  plan-1  H29  0.020
 E6Y  plan-1  H30  0.020
 E6Y  plan-2  C2   0.020
 E6Y  plan-2  C33  0.020
 E6Y  plan-2  C36  0.020
 E6Y  plan-2  N1   0.020
 E6Y  plan-2  O37  0.020
 E6Y  plan-2  C86  0.020
 E6Y  plan-3  C2   0.020
 E6Y  plan-3  C4   0.020
 E6Y  plan-3  C7   0.020
 E6Y  plan-3  N5   0.020
 E6Y  plan-3  O81  0.020
 E6Y  plan-3  H51  0.020

