# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:28:53 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)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
 E6M  E6M  (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one  ligand  87  38  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E6M
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
 E6M  C3   C  CH1   0  -0.145  31.1144   6.1690  14.4590
 E6M  C5   C  CH2   0  -0.433  32.2025   6.9965  15.1479
 E6M  C8   C  CH1   0  -0.236  31.7437   8.3604  15.6681
 E6M  C10  C  CH2   0  -0.416  32.9040   9.0384  16.4017
 E6M  C13  C  CH2   0  -0.440  32.5644  10.3681  17.0733
 E6M  C16  C  CH2   0  -0.432  31.4273  10.3155  18.0923
 E6M  C19  C  CH2   0  -0.431  31.6829   9.3672  19.2615
 E6M  C22  C  CH2   0  -0.444  30.6702   9.5229  20.3973
 E6M  C25  C  CH2   0  -0.446  29.2860   8.9412  20.1086
 E6M  C28  C  CH2   0  -0.308  29.2476   7.4244  20.3017
 E6M  C33  C  CR6   0   0.432  27.5127   6.5848  18.7410
 E6M  C34  C  CR16  0  -0.407  28.3399   6.6541  17.6147
 E6M  C36  C  CR6   0   0.009  27.8412   6.3561  16.3489
 E6M  C37  C  CR16  0  -0.366  26.5079   6.0206  16.1693
 E6M  C39  C  CR6   0   0.077  25.6712   5.9439  17.2821
 E6M  C40  C  CR16  0  -0.405  26.1708   6.2151  18.5428
 E6M  C42  C  CH2   0  -0.220  24.2150   5.5824  17.1115
 E6M  C46  C  CH3   0  -0.399  24.4769   3.2773  16.7534
 E6M  C50  C  C     0   0.514  28.7358   6.4312  15.1509
 E6M  C52  C  CH3   0  -0.676  31.1980   9.2370  14.5450
 E6M  C56  C  CH1   0   0.060  31.6155   4.7729  14.0313
 E6M  C60  C  CH2   0  -0.284  30.6448   4.1209  13.0594
 E6M  C65  C  CH2   0  -0.329  30.2299   2.0938  11.7939
 E6M  C68  C  CR6   0   0.090  30.8733   2.4107  10.4625
 E6M  C69  C  CR16  0  -0.362  32.1706   2.8997  10.3787
 E6M  C71  C  CR6   0   0.192  32.7709   3.1754   9.1496
 E6M  C72  C  CR16  0  -0.354  32.0473   2.9337   7.9871
 E6M  C74  C  CR16  0  -0.228  30.7490   2.4394   8.0547
 E6M  C76  C  CR16  0  -0.325  30.1619   2.1869   9.2840
 E6M  C78  C  CH1   0  -0.327  34.1741   3.7345   9.0936
 E6M  C80  C  CH3   0  -0.652  34.2506   5.0997   9.7790
 E6M  C84  C  CH3   0  -0.642  35.1860   2.7637   9.7026
 E6M  N1   N  NH1   0  -0.633  29.9933   6.0057  15.3625
 E6M  N31  N  NH1   0  -0.695  27.9753   6.8109  20.0061
 E6M  N63  N  NH1   0  -0.607  30.9098   2.7035  12.9140
 E6M  O45  O  O2    0  -0.475  24.0051   4.5008  16.2414
 E6M  O51  O  O     0  -0.491  28.3275   6.8449  14.0739
 E6M  O58  O  OH1   0  -0.653  32.8726   4.8301  13.3987
 E6M  H1   H  HCH1  0   0.256  30.7525   6.7018  13.5767
 E6M  H2   H  HCH2  0   0.227  32.6148   6.4175  15.9842
 E6M  H3   H  HCH2  0   0.232  33.0222   7.1569  14.4425
 E6M  H4   H  HCH1  0   0.215  30.9397   8.1990  16.3965
 E6M  H5   H  HCH2  0   0.219  33.2967   8.3471  17.1551
 E6M  H6   H  HCH2  0   0.218  33.7243   9.2000  15.6931
 E6M  H7   H  HCH2  0   0.221  33.4650  10.7369  17.5744
 E6M  H8   H  HCH2  0   0.221  32.3258  11.1168  16.3128
 E6M  H9   H  HCH2  0   0.220  31.2780  11.3244  18.4909
 E6M  H10  H  HCH2  0   0.214  30.4872  10.0541  17.5969
 E6M  H11  H  HCH2  0   0.213  31.6981   8.3296  18.9099
 E6M  H12  H  HCH2  0   0.221  32.6865   9.5605  19.6536
 E6M  H13  H  HCH2  0   0.222  31.0646   9.0525  21.3042
 E6M  H14  H  HCH2  0   0.225  30.5755  10.5867  20.6327
 E6M  H15  H  HCH2  0   0.226  28.9612   9.2021  19.0963
 E6M  H16  H  HCH2  0   0.231  28.5508   9.3861  20.7846
 E6M  H17  H  HCH2  0   0.255  29.4833   7.1949  21.3426
 E6M  H18  H  HCH2  0   0.230  30.0290   6.9378  19.7123
 E6M  H19  H  HCR6  0   0.245  29.3715   6.9618  17.7256
 E6M  H20  H  HCR6  0   0.245  26.1300   5.8007  15.1794
 E6M  H21  H  HCR6  0   0.256  25.5144   6.1395  19.4038
 E6M  H22  H  HCH2  0   0.249  23.6786   6.4310  16.6784
 E6M  H23  H  HCH2  0   0.218  23.7677   5.3879  18.0966
 E6M  H24  H  HCH3  0   0.235  24.2060   2.4952  16.0451
 E6M  H25  H  HCH3  0   0.209  25.5648   3.2660  16.8785
 E6M  H26  H  HCH3  0   0.207  24.0216   3.0397  17.7221
 E6M  H27  H  HCH3  0   0.234  30.9225  10.2271  14.9086
 E6M  H28  H  HCH3  0   0.215  31.9467   9.3701  13.7593
 E6M  H29  H  HCH3  0   0.234  30.3073   8.8109  14.0831
 E6M  H30  H  HCH1  0   0.201  31.6728   4.1566  14.9434
 E6M  H31  H  HCH2  0   0.233  30.7734   4.6039  12.0862
 E6M  H32  H  HCH2  0   0.225  29.6108   4.3241  13.3697
 E6M  H33  H  HCH2  0   0.209  29.1623   2.3608  11.7368
 E6M  H34  H  HCH2  0   0.253  30.2554   1.0100  11.9394
 E6M  H35  H  HCR6  0   0.254  32.7078   3.0903  11.3003
 E6M  H36  H  HCR6  0   0.241  32.4954   3.1402   7.0219
 E6M  H37  H  HCR6  0   0.246  30.1927   2.2594   7.1432
 E6M  H38  H  HCR6  0   0.240  29.1444   1.8146   9.3309
 E6M  H39  H  HCH1  0   0.235  34.4340   3.8722   8.0396
 E6M  H40  H  HCH3  0   0.227  33.5729   5.8164   9.3128
 E6M  H41  H  HCH3  0   0.227  33.9832   5.0267  10.8348
 E6M  H42  H  HCH3  0   0.225  35.2617   5.5059   9.7153
 E6M  H43  H  HCH3  0   0.228  35.1453   1.7883   9.2159
 E6M  H44  H  HCH3  0   0.227  36.2019   3.1480   9.5961
 E6M  H45  H  HCH3  0   0.217  34.9999   2.6140  10.7683
 E6M  H46  H  HNH1  0   0.398  30.2051   5.5984  16.2608
 E6M  H47  H  HNH1  0   0.382  27.2691   6.9172  20.7159
 E6M  H48  H  HNH1  0   0.352  30.6428   2.2233  13.7632
 E6M  H50  H  HOH1  0   0.454  33.5498   4.9903  14.0625

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
 E6M  C78  C80  single    1.530  0.020  1.530
 E6M  C78  C84  single    1.529  0.020  1.529
 E6M  C78  C71  single    1.511  0.020  1.511
 E6M  C72  C71  aromatic  1.391  0.020  1.391
 E6M  C72  C74  aromatic  1.391  0.020  1.391
 E6M  C71  C69  aromatic  1.395  0.020  1.395
 E6M  C74  C76  aromatic  1.386  0.020  1.386
 E6M  C69  C68  aromatic  1.389  0.020  1.389
 E6M  C76  C68  aromatic  1.395  0.020  1.395
 E6M  C68  C65  single    1.512  0.020  1.512
 E6M  C65  N63  single    1.445  0.020  1.445
 E6M  N63  C60  single    1.449  0.020  1.449
 E6M  C60  C56  single    1.520  0.020  1.520
 E6M  O58  C56  single    1.408  0.020  1.408
 E6M  O51  C50  double    1.224  0.020  1.224
 E6M  C56  C3   single    1.544  0.020  1.544
 E6M  C52  C8   single    1.526  0.020  1.526
 E6M  C3   C5   single    1.531  0.020  1.531
 E6M  C3   N1   single    1.449  0.020  1.449
 E6M  C50  N1   single    1.344  0.020  1.344
 E6M  C50  C36  single    1.497  0.020  1.497
 E6M  C5   C8   single    1.530  0.020  1.530
 E6M  C37  C36  single    1.387  0.020  1.387
 E6M  C37  C39  aromatic  1.394  0.020  1.394
 E6M  C8   C10  single    1.531  0.020  1.531
 E6M  C36  C34  aromatic  1.393  0.020  1.393
 E6M  C42  O45  single    1.404  0.020  1.404
 E6M  C42  C39  single    1.510  0.020  1.510
 E6M  O45  C46  single    1.408  0.020  1.408
 E6M  C39  C40  aromatic  1.383  0.020  1.383
 E6M  C10  C13  single    1.528  0.020  1.528
 E6M  C13  C16  single    1.528  0.020  1.528
 E6M  C34  C33  aromatic  1.399  0.020  1.399
 E6M  C40  C33  single    1.406  0.020  1.406
 E6M  C16  C19  single    1.527  0.020  1.527
 E6M  C33  N31  single    1.366  0.020  1.366
 E6M  C19  C22  single    1.530  0.020  1.530
 E6M  N31  C28  single    1.443  0.020  1.443
 E6M  C25  C28  single    1.529  0.020  1.529
 E6M  C25  C22  single    1.529  0.020  1.529
 E6M  C3   H1   single    0.970  0.020  1.090
 E6M  C5   H2   single    0.970  0.020  1.090
 E6M  C5   H3   single    0.970  0.020  1.090
 E6M  C8   H4   single    0.970  0.020  1.090
 E6M  C10  H5   single    0.970  0.020  1.090
 E6M  C10  H6   single    0.970  0.020  1.090
 E6M  C13  H7   single    0.970  0.020  1.090
 E6M  C13  H8   single    0.970  0.020  1.090
 E6M  C16  H9   single    0.970  0.020  1.090
 E6M  C16  H10  single    0.970  0.020  1.090
 E6M  C19  H11  single    0.970  0.020  1.090
 E6M  C19  H12  single    0.970  0.020  1.090
 E6M  C22  H13  single    0.970  0.020  1.090
 E6M  C22  H14  single    0.970  0.020  1.090
 E6M  C25  H15  single    0.970  0.020  1.090
 E6M  C25  H16  single    0.970  0.020  1.090
 E6M  C28  H17  single    0.970  0.020  1.090
 E6M  C28  H18  single    0.970  0.020  1.090
 E6M  C34  H19  single    0.930  0.020  1.080
 E6M  C37  H20  single    0.930  0.020  1.080
 E6M  C40  H21  single    0.930  0.020  1.080
 E6M  C42  H22  single    0.970  0.020  1.090
 E6M  C42  H23  single    0.970  0.020  1.090
 E6M  C46  H24  single    0.970  0.020  1.090
 E6M  C46  H25  single    0.970  0.020  1.090
 E6M  C46  H26  single    0.970  0.020  1.090
 E6M  C52  H27  single    0.970  0.020  1.090
 E6M  C52  H28  single    0.970  0.020  1.090
 E6M  C52  H29  single    0.970  0.020  1.090
 E6M  C56  H30  single    0.970  0.020  1.090
 E6M  C60  H31  single    0.970  0.020  1.090
 E6M  C60  H32  single    0.970  0.020  1.090
 E6M  C65  H33  single    0.970  0.020  1.090
 E6M  C65  H34  single    0.970  0.020  1.090
 E6M  C69  H35  single    0.930  0.020  1.080
 E6M  C72  H36  single    0.930  0.020  1.080
 E6M  C74  H37  single    0.930  0.020  1.080
 E6M  C76  H38  single    0.930  0.020  1.080
 E6M  C78  H39  single    0.970  0.020  1.090
 E6M  C80  H40  single    0.970  0.020  1.090
 E6M  C80  H41  single    0.970  0.020  1.090
 E6M  C80  H42  single    0.970  0.020  1.090
 E6M  C84  H43  single    0.970  0.020  1.090
 E6M  C84  H44  single    0.970  0.020  1.090
 E6M  C84  H45  single    0.970  0.020  1.090
 E6M  N1   H46  single    0.860  0.020  1.020
 E6M  N31  H47  single    0.890  0.020  1.040
 E6M  N63  H48  single    0.890  0.020  1.040
 E6M  O58  H50  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
 E6M  H1   C3   N1   107.59  3.000
 E6M  H1   C3   C56  108.95  3.000
 E6M  N1   C3   C56  108.78  3.000
 E6M  H1   C3   C5   109.59  3.000
 E6M  N1   C3   C5   109.28  3.000
 E6M  C56  C3   C5   112.51  3.000
 E6M  H3   C5   H2   106.70  3.000
 E6M  H3   C5   C8   108.27  3.000
 E6M  H2   C5   C8   108.90  3.000
 E6M  H3   C5   C3   108.77  3.000
 E6M  H2   C5   C3   108.95  3.000
 E6M  C8   C5   C3   114.94  3.000
 E6M  H4   C8   C52  108.13  3.000
 E6M  H4   C8   C10  107.60  3.000
 E6M  C52  C8   C10  111.68  3.000
 E6M  H4   C8   C5   108.33  3.000
 E6M  C10  C8   C5   109.29  3.000
 E6M  C52  C8   C5   111.67  3.000
 E6M  H6   C10  H5   105.63  3.000
 E6M  H6   C10  C13  108.79  3.000
 E6M  H5   C10  C13  109.06  3.000
 E6M  H6   C10  C8   108.83  3.000
 E6M  H5   C10  C8   108.77  3.000
 E6M  C13  C10  C8   115.31  3.000
 E6M  H8   C13  H7   105.50  3.000
 E6M  H8   C13  C16  108.97  3.000
 E6M  H7   C13  C16  108.58  3.000
 E6M  H8   C13  C10  109.80  3.000
 E6M  H7   C13  C10  108.16  3.000
 E6M  C16  C13  C10  115.38  3.000
 E6M  H10  C16  H9   105.53  3.000
 E6M  H10  C16  C19  110.00  3.000
 E6M  H9   C16  C19  108.44  3.000
 E6M  H10  C16  C13  110.22  3.000
 E6M  H9   C16  C13  108.21  3.000
 E6M  C19  C16  C13  114.05  3.000
 E6M  H12  C19  H11  105.63  3.000
 E6M  H12  C19  C22  108.84  3.000
 E6M  H11  C19  C22  110.11  3.000
 E6M  H12  C19  C16  108.55  3.000
 E6M  H11  C19  C16  110.17  3.000
 E6M  C22  C19  C16  113.23  3.000
 E6M  H14  C22  H13  105.71  3.000
 E6M  H14  C22  C25  109.41  3.000
 E6M  H13  C22  C25  108.60  3.000
 E6M  H14  C22  C19  108.43  3.000
 E6M  H13  C22  C19  109.44  3.000
 E6M  C25  C22  C19  114.86  3.000
 E6M  H16  C25  H15  105.98  3.000
 E6M  H16  C25  C28  107.98  3.000
 E6M  H15  C25  C28  110.23  3.000
 E6M  H16  C25  C22  109.70  3.000
 E6M  H15  C25  C22  110.64  3.000
 E6M  C28  C25  C22  112.10  3.000
 E6M  H18  C28  H17  105.44  3.000
 E6M  H18  C28  N31  109.30  3.000
 E6M  H17  C28  N31  107.24  3.000
 E6M  H18  C28  C25  110.82  3.000
 E6M  H17  C28  C25  108.87  3.000
 E6M  N31  C28  C25  114.70  3.000
 E6M  N31  C33  C40  119.83  3.000
 E6M  N31  C33  C34  122.49  3.000
 E6M  C40  C33  C34  117.63  3.000
 E6M  H19  C34  C36  119.68  3.000
 E6M  H19  C34  C33  119.68  3.000
 E6M  C36  C34  C33  120.62  3.000
 E6M  C50  C36  C37  118.89  3.000
 E6M  C37  C36  C34  120.92  3.000
 E6M  C50  C36  C34  120.17  3.000
 E6M  H20  C37  C39  120.62  3.000
 E6M  H20  C37  C36  120.23  3.000
 E6M  C39  C37  C36  119.14  3.000
 E6M  C42  C39  C40  119.89  3.000
 E6M  C40  C39  C37  120.00  3.000
 E6M  C42  C39  C37  120.11  3.000
 E6M  H21  C40  C39  119.41  3.000
 E6M  H21  C40  C33  118.93  3.000
 E6M  C39  C40  C33  121.66  3.000
 E6M  H23  C42  H22  107.02  3.000
 E6M  H23  C42  O45  110.99  3.000
 E6M  H22  C42  O45  106.21  3.000
 E6M  H23  C42  C39  109.48  3.000
 E6M  H22  C42  C39  109.40  3.000
 E6M  O45  C42  C39  113.49  3.000
 E6M  H26  C46  H25  108.02  3.000
 E6M  H26  C46  H24  108.40  3.000
 E6M  H25  C46  H24  108.29  3.000
 E6M  H26  C46  O45  111.75  3.000
 E6M  H25  C46  O45  112.54  3.000
 E6M  H24  C46  O45  107.71  3.000
 E6M  O51  C50  N1   123.89  3.000
 E6M  N1   C50  C36  114.65  3.000
 E6M  O51  C50  C36  121.46  3.000
 E6M  H29  C52  H28  107.61  3.000
 E6M  H29  C52  H27  106.85  3.000
 E6M  H28  C52  H27  107.59  3.000
 E6M  H29  C52  C8   112.31  3.000
 E6M  H28  C52  C8   110.73  3.000
 E6M  H27  C52  C8   111.51  3.000
 E6M  H30  C56  O58  110.36  3.000
 E6M  H30  C56  C60  108.80  3.000
 E6M  O58  C56  C60  107.46  3.000
 E6M  H30  C56  C3   107.05  3.000
 E6M  O58  C56  C3   112.18  3.000
 E6M  C60  C56  C3   110.96  3.000
 E6M  H32  C60  H31  106.27  3.000
 E6M  H32  C60  N63  112.42  3.000
 E6M  H31  C60  N63  108.72  3.000
 E6M  H32  C60  C56  109.95  3.000
 E6M  H31  C60  C56  107.71  3.000
 E6M  N63  C60  C56  111.52  3.000
 E6M  H34  C65  H33  105.64  3.000
 E6M  H34  C65  N63  107.69  3.000
 E6M  H33  C65  N63  113.19  3.000
 E6M  H34  C65  C68  108.35  3.000
 E6M  H33  C65  C68  108.41  3.000
 E6M  N63  C65  C68  113.19  3.000
 E6M  C76  C68  C69  118.82  3.000
 E6M  C76  C68  C65  119.56  3.000
 E6M  C69  C68  C65  121.62  3.000
 E6M  H35  C69  C71  120.08  3.000
 E6M  H35  C69  C68  118.27  3.000
 E6M  C71  C69  C68  121.63  3.000
 E6M  C78  C71  C72  121.09  3.000
 E6M  C72  C71  C69  118.57  3.000
 E6M  C78  C71  C69  120.34  3.000
 E6M  H36  C72  C74  119.79  3.000
 E6M  H36  C72  C71  119.75  3.000
 E6M  C74  C72  C71  120.46  3.000
 E6M  H37  C74  C76  119.92  3.000
 E6M  H37  C74  C72  119.85  3.000
 E6M  C76  C74  C72  120.23  3.000
 E6M  H38  C76  C74  119.90  3.000
 E6M  H38  C76  C68  119.81  3.000
 E6M  C74  C76  C68  120.29  3.000
 E6M  H39  C78  C84  107.84  3.000
 E6M  H39  C78  C80  107.90  3.000
 E6M  C84  C78  C80  110.80  3.000
 E6M  H39  C78  C71  107.62  3.000
 E6M  C84  C78  C71  111.40  3.000
 E6M  C80  C78  C71  111.10  3.000
 E6M  H42  C80  H41  107.95  3.000
 E6M  H42  C80  H40  107.82  3.000
 E6M  H41  C80  H40  107.76  3.000
 E6M  H42  C80  C78  110.64  3.000
 E6M  H41  C80  C78  111.19  3.000
 E6M  H40  C80  C78  111.34  3.000
 E6M  H45  C84  H44  107.59  3.000
 E6M  H45  C84  H43  107.85  3.000
 E6M  H44  C84  H43  107.82  3.000
 E6M  H45  C84  C78  111.28  3.000
 E6M  H44  C84  C78  110.71  3.000
 E6M  H43  C84  C78  111.43  3.000
 E6M  H46  N1   C50  117.67  3.000
 E6M  H46  N1   C3   115.99  3.000
 E6M  C50  N1   C3   126.15  3.000
 E6M  H47  N31  C33  115.66  3.000
 E6M  H47  N31  C28  115.40  3.000
 E6M  C33  N31  C28  123.97  3.000
 E6M  H48  N63  C65  109.04  3.000
 E6M  H48  N63  C60  109.37  3.000
 E6M  C65  N63  C60  113.85  3.000
 E6M  C46  O45  C42  113.21  3.000
 E6M  H50  O58  C56  108.98  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
 E6M  CONST_01  C37  C36  C34  C33     0.00   0.0  0
 E6M  CONST_02  C37  C39  C40  C33     0.00   0.0  0
 E6M  CONST_03  C39  C37  C36  C34     0.00   0.0  0
 E6M  CONST_04  C39  C40  C33  C34     0.00   0.0  0
 E6M  CONST_05  C40  C39  C37  C36     0.00   0.0  0
 E6M  CONST_06  C40  C33  C34  C36     0.00   0.0  0
 E6M  CONST_07  C72  C71  C69  C68     0.00   0.0  0
 E6M  CONST_08  C72  C74  C76  C68     0.00   0.0  0
 E6M  CONST_09  C74  C72  C71  C69     0.00   0.0  0
 E6M  CONST_10  C74  C76  C68  C69     0.00   0.0  0
 E6M  CONST_11  C76  C74  C72  C71     0.00   0.0  0
 E6M  CONST_12  C76  C68  C69  C71     0.00   0.0  0
 E6M  CONST_13  C36  C50  N1   C3    180.00   0.0  0
 E6M  CONST_14  C34  C33  N31  C28     0.00   0.0  0
 E6M  CONST_15  C40  C33  N31  C28   180.00   0.0  0
 E6M  CONST_16  C42  C39  C40  C33   180.00   0.0  0
 E6M  CONST_17  C42  C39  C37  C36   180.00   0.0  0
 E6M  CONST_18  C71  C69  C68  C65   180.00   0.0  0
 E6M  CONST_19  C74  C76  C68  C65   180.00   0.0  0
 E6M  CONST_20  C78  C71  C69  C68   180.00   0.0  0
 E6M  CONST_21  C78  C71  C72  C74   180.00   0.0  0
 E6M  CONST_22  O51  C50  N1   C3      0.00   0.0  0
 E6M  CONST_23  H20  C37  C36  C34   180.00   0.0  0
 E6M  CONST_24  H21  C40  C33  C34   180.00   0.0  0
 E6M  CONST_25  H19  C34  C36  C37   180.00   0.0  0
 E6M  CONST_26  H37  C74  C76  C68   180.00   0.0  0
 E6M  CONST_27  H36  C72  C71  C69   180.00   0.0  0
 E6M  CONST_28  H38  C76  C68  C69   180.00   0.0  0
 E6M  CONST_29  H35  C69  C71  C72   180.00   0.0  0
 E6M  CONST_30  H46  N1   C50  C36     0.00   0.0  0
 E6M  CONST_31  H47  N31  C33  C34   180.00   0.0  0
 E6M  Var_01    C16  C13  C10  C8     57.16  30.0  1
 E6M  Var_02    C19  C16  C13  C10    59.74  30.0  1
 E6M  Var_03    C22  C19  C16  C13   169.00  30.0  1
 E6M  Var_04    C25  C22  C19  C16    74.29  30.0  1
 E6M  Var_05    C28  C25  C22  C19    79.81  30.0  1
 E6M  Var_06    N31  C28  C25  C22  -178.29  30.0  1
 E6M  Var_07    C33  N31  C28  C25    76.35  30.0  1
 E6M  Var_08    N1   C50  C36  C34    37.90  30.0  1
 E6M  Var_09    O45  C42  C39  C37    44.86  30.0  2
 E6M  Var_10    C80  C78  C71  C69   -61.95  30.0  3
 E6M  Var_11    N63  C65  C68  C69    17.23  30.0  2
 E6M  Var_12    C68  C65  N63  C60    76.38  30.0  1
 E6M  Var_13    H40  C80  C78  C71   -58.90  30.0  3
 E6M  Var_14    H43  C84  C78  C71    56.20  30.0  3
 E6M  Var_15    C65  N63  C60  C56  -166.79  30.0  1
 E6M  Var_16    H24  C46  O45  C42   175.98  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
 E6M  chir_01  C3   C56  C5  N1   positiv
 E6M  chir_02  C8   C52  C5  C10  negativ
 E6M  chir_03  C56  O58  C3  C60  negativ

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
 E6M  plan-1  C33  0.020
 E6M  plan-1  C34  0.020
 E6M  plan-1  C36  0.020
 E6M  plan-1  C37  0.020
 E6M  plan-1  C39  0.020
 E6M  plan-1  C40  0.020
 E6M  plan-1  C42  0.020
 E6M  plan-1  C50  0.020
 E6M  plan-1  N31  0.020
 E6M  plan-1  H19  0.020
 E6M  plan-1  H20  0.020
 E6M  plan-1  H21  0.020
 E6M  plan-2  C65  0.020
 E6M  plan-2  C68  0.020
 E6M  plan-2  C69  0.020
 E6M  plan-2  C71  0.020
 E6M  plan-2  C72  0.020
 E6M  plan-2  C74  0.020
 E6M  plan-2  C76  0.020
 E6M  plan-2  C78  0.020
 E6M  plan-2  H35  0.020
 E6M  plan-2  H36  0.020
 E6M  plan-2  H37  0.020
 E6M  plan-2  H38  0.020
 E6M  plan-3  C3   0.020
 E6M  plan-3  C36  0.020
 E6M  plan-3  C50  0.020
 E6M  plan-3  N1   0.020
 E6M  plan-3  O51  0.020
 E6M  plan-3  H46  0.020
 E6M  plan-4  C28  0.020
 E6M  plan-4  C33  0.020
 E6M  plan-4  N31  0.020
 E6M  plan-4  H47  0.020

