# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:00:51 2021
#   Inital geometry file: a 189 line input string
#   Ligand name: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNCC(O)(O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
#
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
 E6S  E6S  (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione  ligand  85  36  .  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_E6S
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
 E6S  C2   C  CH1   0  -0.248  27.3358   5.6693  15.7135
 E6S  C4   C  C     0   0.560  28.5281   5.9078  14.7781
 E6S  C12  C  CH1   0  -0.238  31.4306   8.1838  15.8180
 E6S  C14  C  CH2   0  -0.426  32.5608   8.9724  16.4907
 E6S  C17  C  CH2   0  -0.434  32.1589  10.3136  17.1020
 E6S  C20  C  CH2   0  -0.431  31.0822  10.2308  18.1832
 E6S  C23  C  CH2   0  -0.444  31.4477   9.3017  19.3361
 E6S  C26  C  CH2   0  -0.424  30.4660   9.3258  20.5053
 E6S  C29  C  CH2   0  -0.434  29.0229   8.9802  20.1436
 E6S  C32  C  CH2   0  -0.448  28.8836   7.6984  19.3340
 E6S  C35  C  CH2   0  -0.580  27.4235   7.2591  19.1745
 E6S  C38  C  C     0   0.540  27.2904   6.2190  18.0845
 E6S  C40  C  CH3   0  -0.687  30.8838   8.9193  14.6002
 E6S  C53  C  CH2   0  -0.332  30.4653   1.6334  12.2085
 E6S  C56  C  CR6   0   0.091  30.6594   2.1928  10.8175
 E6S  C57  C  CR16  0  -0.369  31.7087   3.0537  10.5238
 E6S  C59  C  CR6   0   0.190  31.8861   3.5832   9.2457
 E6S  C60  C  CR16  0  -0.352  31.0019   3.2052   8.2414
 E6S  C62  C  CR16  0  -0.228  29.9556   2.3309   8.5160
 E6S  C64  C  CR16  0  -0.326  29.7768   1.8371   9.7983
 E6S  C66  C  CH1   0  -0.325  32.9909   4.5797   8.9796
 E6S  C68  C  CH3   0  -0.646  34.3722   4.0019   9.2840
 E6S  C7   C  CH1   0  -0.148  30.9970   5.8907  14.6769
 E6S  C72  C  CH3   0  -0.647  32.7547   5.8684   9.7696
 E6S  C77  C  CH3   0  -0.646  26.0105   5.6574  14.9695
 E6S  C9   C  CH2   0  -0.464  31.9560   6.7878  15.4676
 E6S  N1   N  NT    0  -0.447  27.3603   6.6459  16.7950
 E6S  N5   N  NH1   0  -0.621  29.7308   5.7760  15.3687
 E6S  N51  N  NH1   0  -0.605  31.2126   2.3499  13.2171
 E6S  O39  O  O     0  -0.498  27.1825   5.0317  18.3634
 E6S  O76  O  O     0  -0.478  28.3792   6.1867  13.6000
 E6S  H1   H  HCH1  0   0.296  27.4756   4.6867  16.1678
 E6S  H2   H  HCH1  0   0.224  30.6193   8.0618  16.5458
 E6S  H3   H  HCH2  0   0.223  33.0128   8.3470  17.2671
 E6S  H4   H  HCH2  0   0.224  33.3515   9.1426  15.7517
 E6S  H5   H  HCH2  0   0.223  33.0553  10.7719  17.5312
 E6S  H6   H  HCH2  0   0.221  31.8252  10.9975  16.3166
 E6S  H7   H  HCH2  0   0.224  30.9015  11.2367  18.5755
 E6S  H8   H  HCH2  0   0.206  30.1321   9.9202  17.7347
 E6S  H9   H  HCH2  0   0.216  31.5475   8.2754  18.9696
 E6S  H10  H  HCH2  0   0.224  32.4411   9.5728  19.7089
 E6S  H11  H  HCH2  0   0.220  30.8190   8.6256  21.2689
 E6S  H12  H  HCH2  0   0.220  30.4827  10.3155  20.9723
 E6S  H13  H  HCH2  0   0.219  28.5713   9.8003  19.5771
 E6S  H14  H  HCH2  0   0.230  28.4378   8.8976  21.0645
 E6S  H15  H  HCH2  0   0.240  29.4515   6.8870  19.7979
 E6S  H16  H  HCH2  0   0.234  29.3322   7.8501  18.3484
 E6S  H17  H  HCH2  0   0.258  26.7854   8.1247  18.9884
 E6S  H18  H  HCH2  0   0.270  27.0703   6.8111  20.1031
 E6S  H19  H  HCH3  0   0.238  30.5674   9.9306  14.8570
 E6S  H20  H  HCH3  0   0.225  31.6448   8.9984  13.8192
 E6S  H21  H  HCH3  0   0.235  30.0182   8.4174  14.1693
 E6S  H22  H  HCH2  0   0.238  30.3805   4.1698  12.6582
 E6S  H23  H  HCH2  0   0.221  29.6887   3.5082  14.1281
 E6S  H24  H  HCH2  0   0.208  29.3843   1.5876  12.4178
 E6S  H25  H  HCH2  0   0.254  30.8100   0.5954  12.2178
 E6S  H26  H  HCR6  0   0.263  32.3822   3.3345  11.3248
 E6S  H27  H  HCR6  0   0.241  31.1216   3.6032   7.2401
 E6S  H28  H  HCR6  0   0.246  29.2700   2.0464   7.7274
 E6S  H29  H  HCR6  0   0.240  28.9454   1.1741  10.0111
 E6S  H30  H  HCH1  0   0.235  32.9607   4.8297   7.9143
 E6S  H31  H  HCH3  0   0.229  34.5649   3.0958   8.7083
 E6S  H32  H  HCH3  0   0.228  35.1517   4.7253   9.0378
 E6S  H33  H  HCH3  0   0.218  34.4776   3.7558  10.3423
 E6S  H34  H  HCH1  0   0.267  30.7935   6.3560  13.7110
 E6S  H35  H  HCH3  0   0.227  31.7918   6.3150   9.5186
 E6S  H36  H  HCH3  0   0.222  32.7643   5.6808  10.8456
 E6S  H37  H  HCH3  0   0.225  33.5317   6.6037   9.5527
 E6S  H38  H  HCH3  0   0.242  25.2055   5.4465  15.6725
 E6S  H39  H  HCH3  0   0.231  25.7936   6.6037  14.4754
 E6S  H40  H  HCH3  0   0.242  26.0043   4.8774  14.2098
 E6S  H41  H  HCH3  0   0.273  27.0809   8.7048  17.1648
 E6S  H42  H  HCH3  0   0.248  28.4460   8.3338  16.1151
 E6S  H43  H  HCH3  0   0.270  26.7917   8.2008  15.5213
 E6S  H44  H  HCH2  0   0.233  32.2501   6.2980  16.4028
 E6S  H45  H  HCH2  0   0.230  32.8769   6.9317  14.8923
 E6S  H46  H  HNH1  0   0.393  29.7597   5.4749  16.3310
 E6S  H47  H  HNH1  0   0.353  31.2929   1.7722  14.0421
 E6S  H49  H  HOH1  0   0.450  32.5015   4.2072  16.1078
 E6S  H50  H  HOH1  0   0.450  33.3349   5.2920  13.9914
 E6S  C44  C  CT    0   0.467  31.5960   4.4830  14.3883
 E6S  C81  C  CH3   0  -0.563  27.4308   8.0357  16.3873
 E6S  C48  C  CH2   0  -0.276  30.6277   3.6265  13.5721
 E6S  O45  O  OH1   0  -0.676  31.8130   3.7799  15.5858
 E6S  O46  O  OH1   0  -0.654  32.7643   4.6042  13.6322

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
 E6S  C66  C68  single    1.528  0.020  1.528
 E6S  C66  C72  single    1.530  0.020  1.530
 E6S  C66  C59  single    1.511  0.020  1.511
 E6S  C60  C62  aromatic  1.391  0.020  1.391
 E6S  C60  C59  aromatic  1.390  0.020  1.390
 E6S  C62  C64  aromatic  1.386  0.020  1.386
 E6S  C59  C57  aromatic  1.395  0.020  1.395
 E6S  C64  C56  aromatic  1.394  0.020  1.394
 E6S  C57  C56  aromatic  1.389  0.020  1.389
 E6S  C56  C53  single    1.512  0.020  1.512
 E6S  C53  N51  single    1.445  0.020  1.445
 E6S  N51  C48  single    1.448  0.020  1.448
 E6S  C48  C44  single    1.529  0.020  1.529
 E6S  O76  C4   double    1.220  0.020  1.220
 E6S  O46  C44  single    1.397  0.020  1.397
 E6S  C44  C7   single    1.557  0.020  1.557
 E6S  C44  O45  single    1.406  0.020  1.406
 E6S  C40  C12  single    1.524  0.020  1.524
 E6S  C7   C9   single    1.533  0.020  1.533
 E6S  C7   N5   single    1.447  0.020  1.447
 E6S  C4   N5   single    1.346  0.020  1.346
 E6S  C4   C2   single    1.534  0.020  1.534
 E6S  C9   C12  single    1.532  0.020  1.532
 E6S  C77  C2   single    1.520  0.020  1.520
 E6S  C12  C14  single    1.534  0.020  1.534
 E6S  C2   N1   single    1.457  0.020  1.457
 E6S  C14  C17  single    1.528  0.020  1.528
 E6S  C81  N1   single    1.450  0.020  1.450
 E6S  N1   C38  single    1.360  0.020  1.360
 E6S  C17  C20  single    1.528  0.020  1.528
 E6S  C20  C23  single    1.525  0.020  1.525
 E6S  C38  O39  double    1.224  0.020  1.224
 E6S  C38  C35  single    1.512  0.020  1.512
 E6S  C35  C32  single    1.533  0.020  1.533
 E6S  C23  C26  single    1.527  0.020  1.527
 E6S  C32  C29  single    1.522  0.020  1.522
 E6S  C29  C26  single    1.527  0.020  1.527
 E6S  C2   H1   single    0.970  0.020  1.090
 E6S  C12  H2   single    0.970  0.020  1.090
 E6S  C14  H3   single    0.970  0.020  1.090
 E6S  C14  H4   single    0.970  0.020  1.090
 E6S  C17  H5   single    0.970  0.020  1.090
 E6S  C17  H6   single    0.970  0.020  1.090
 E6S  C20  H7   single    0.970  0.020  1.090
 E6S  C20  H8   single    0.970  0.020  1.090
 E6S  C23  H9   single    0.970  0.020  1.090
 E6S  C23  H10  single    0.970  0.020  1.090
 E6S  C26  H11  single    0.970  0.020  1.090
 E6S  C26  H12  single    0.970  0.020  1.090
 E6S  C29  H13  single    0.970  0.020  1.090
 E6S  C29  H14  single    0.970  0.020  1.090
 E6S  C32  H15  single    0.970  0.020  1.090
 E6S  C32  H16  single    0.970  0.020  1.090
 E6S  C35  H17  single    0.970  0.020  1.090
 E6S  C35  H18  single    0.970  0.020  1.090
 E6S  C40  H19  single    0.970  0.020  1.090
 E6S  C40  H20  single    0.970  0.020  1.090
 E6S  C40  H21  single    0.970  0.020  1.090
 E6S  C48  H22  single    0.970  0.020  1.090
 E6S  C48  H23  single    0.970  0.020  1.090
 E6S  C53  H24  single    0.970  0.020  1.090
 E6S  C53  H25  single    0.970  0.020  1.090
 E6S  C57  H26  single    0.930  0.020  1.080
 E6S  C60  H27  single    0.930  0.020  1.080
 E6S  C62  H28  single    0.930  0.020  1.080
 E6S  C64  H29  single    0.930  0.020  1.080
 E6S  C66  H30  single    0.970  0.020  1.090
 E6S  C68  H31  single    0.970  0.020  1.090
 E6S  C68  H32  single    0.970  0.020  1.090
 E6S  C68  H33  single    0.970  0.020  1.090
 E6S  C7   H34  single    0.970  0.020  1.090
 E6S  C72  H35  single    0.970  0.020  1.090
 E6S  C72  H36  single    0.970  0.020  1.090
 E6S  C72  H37  single    0.970  0.020  1.090
 E6S  C77  H38  single    0.970  0.020  1.090
 E6S  C77  H39  single    0.970  0.020  1.090
 E6S  C77  H40  single    0.970  0.020  1.090
 E6S  C81  H41  single    0.970  0.020  1.090
 E6S  C81  H42  single    0.970  0.020  1.090
 E6S  C81  H43  single    0.970  0.020  1.090
 E6S  C9   H44  single    0.970  0.020  1.090
 E6S  C9   H45  single    0.970  0.020  1.090
 E6S  N5   H46  single    0.860  0.020  1.020
 E6S  N51  H47  single    0.890  0.020  1.040
 E6S  O45  H49  single    0.850  0.020  0.980
 E6S  O46  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
 E6S  H1   C2   N1   106.99  3.000
 E6S  H1   C2   C77  107.96  3.000
 E6S  N1   C2   C77  112.52  3.000
 E6S  H1   C2   C4   107.11  3.000
 E6S  N1   C2   C4   109.59  3.000
 E6S  C77  C2   C4   112.36  3.000
 E6S  O76  C4   N5   123.72  3.000
 E6S  N5   C4   C2   114.30  3.000
 E6S  O76  C4   C2   121.98  3.000
 E6S  H2   C12  C9   107.70  3.000
 E6S  H2   C12  C40  108.58  3.000
 E6S  C9   C12  C40  112.34  3.000
 E6S  H2   C12  C14  108.13  3.000
 E6S  C9   C12  C14  108.43  3.000
 E6S  C40  C12  C14  111.51  3.000
 E6S  H4   C14  H3   105.61  3.000
 E6S  H4   C14  C17  108.87  3.000
 E6S  H3   C14  C17  109.05  3.000
 E6S  H4   C14  C12  108.41  3.000
 E6S  H3   C14  C12  108.76  3.000
 E6S  C17  C14  C12  115.66  3.000
 E6S  H6   C17  H5   105.64  3.000
 E6S  H6   C17  C20  109.09  3.000
 E6S  H5   C17  C20  108.80  3.000
 E6S  H6   C17  C14  109.99  3.000
 E6S  H5   C17  C14  108.01  3.000
 E6S  C20  C17  C14  114.89  3.000
 E6S  H8   C20  H7   105.31  3.000
 E6S  H8   C20  C23  110.15  3.000
 E6S  H7   C20  C23  109.18  3.000
 E6S  H8   C20  C17  109.68  3.000
 E6S  H7   C20  C17  108.67  3.000
 E6S  C23  C20  C17  113.52  3.000
 E6S  H10  C23  H9   105.27  3.000
 E6S  H10  C23  C26  108.58  3.000
 E6S  H9   C23  C26  109.26  3.000
 E6S  H10  C23  C20  108.90  3.000
 E6S  H9   C23  C20  109.88  3.000
 E6S  C26  C23  C20  114.53  3.000
 E6S  H12  C26  H11  106.02  3.000
 E6S  H12  C26  C29  108.66  3.000
 E6S  H11  C26  C29  108.98  3.000
 E6S  H12  C26  C23  109.34  3.000
 E6S  H11  C26  C23  108.47  3.000
 E6S  C29  C26  C23  114.99  3.000
 E6S  H14  C29  H13  105.76  3.000
 E6S  H14  C29  C32  109.57  3.000
 E6S  H13  C29  C32  108.54  3.000
 E6S  H14  C29  C26  108.84  3.000
 E6S  H13  C29  C26  110.06  3.000
 E6S  C32  C29  C26  113.76  3.000
 E6S  H16  C32  H15  105.80  3.000
 E6S  H16  C32  C35  109.67  3.000
 E6S  H15  C32  C35  109.04  3.000
 E6S  H16  C32  C29  108.96  3.000
 E6S  H15  C32  C29  110.58  3.000
 E6S  C35  C32  C29  112.57  3.000
 E6S  H18  C35  H17  106.37  3.000
 E6S  H18  C35  C38  107.63  3.000
 E6S  H17  C35  C38  111.79  3.000
 E6S  H18  C35  C32  109.74  3.000
 E6S  H17  C35  C32  110.32  3.000
 E6S  C38  C35  C32  110.85  3.000
 E6S  O39  C38  N1   121.66  3.000
 E6S  O39  C38  C35  120.70  3.000
 E6S  N1   C38  C35  117.57  3.000
 E6S  H21  C40  H20  107.69  3.000
 E6S  H21  C40  H19  106.85  3.000
 E6S  H20  C40  H19  107.65  3.000
 E6S  H21  C40  C12  112.25  3.000
 E6S  H20  C40  C12  110.85  3.000
 E6S  H19  C40  C12  111.32  3.000
 E6S  H25  C53  H24  105.55  3.000
 E6S  H25  C53  N51  107.56  3.000
 E6S  H24  C53  N51  113.28  3.000
 E6S  H25  C53  C56  108.57  3.000
 E6S  H24  C53  C56  108.42  3.000
 E6S  N51  C53  C56  113.10  3.000
 E6S  C64  C56  C57  118.81  3.000
 E6S  C57  C56  C53  121.40  3.000
 E6S  C64  C56  C53  119.80  3.000
 E6S  H26  C57  C59  120.00  3.000
 E6S  H26  C57  C56  118.30  3.000
 E6S  C59  C57  C56  121.69  3.000
 E6S  C66  C59  C60  121.13  3.000
 E6S  C60  C59  C57  118.54  3.000
 E6S  C66  C59  C57  120.30  3.000
 E6S  H27  C60  C62  119.75  3.000
 E6S  H27  C60  C59  119.80  3.000
 E6S  C62  C60  C59  120.44  3.000
 E6S  H28  C62  C64  119.90  3.000
 E6S  H28  C62  C60  119.84  3.000
 E6S  C64  C62  C60  120.25  3.000
 E6S  H29  C64  C62  119.89  3.000
 E6S  H29  C64  C56  119.85  3.000
 E6S  C62  C64  C56  120.25  3.000
 E6S  H30  C66  C72  107.81  3.000
 E6S  H30  C66  C68  107.77  3.000
 E6S  C72  C66  C68  110.81  3.000
 E6S  H30  C66  C59  107.56  3.000
 E6S  C72  C66  C59  110.58  3.000
 E6S  C68  C66  C59  112.12  3.000
 E6S  H33  C68  H32  107.41  3.000
 E6S  H33  C68  H31  107.90  3.000
 E6S  H32  C68  H31  107.78  3.000
 E6S  H33  C68  C66  111.45  3.000
 E6S  H32  C68  C66  110.49  3.000
 E6S  H31  C68  C66  111.63  3.000
 E6S  H34  C7   N5   107.08  3.000
 E6S  H34  C7   C9   108.89  3.000
 E6S  N5   C7   C9   110.31  3.000
 E6S  H34  C7   C44  107.05  3.000
 E6S  N5   C7   C44  110.71  3.000
 E6S  C9   C7   C44  112.58  3.000
 E6S  H37  C72  H36  107.77  3.000
 E6S  H37  C72  H35  107.87  3.000
 E6S  H36  C72  H35  107.74  3.000
 E6S  H37  C72  C66  110.79  3.000
 E6S  H36  C72  C66  111.26  3.000
 E6S  H35  C72  C66  111.25  3.000
 E6S  H40  C77  H39  107.74  3.000
 E6S  H40  C77  H38  107.89  3.000
 E6S  H39  C77  H38  108.29  3.000
 E6S  H40  C77  C2   110.62  3.000
 E6S  H39  C77  C2   112.89  3.000
 E6S  H38  C77  C2   109.27  3.000
 E6S  H45  C9   H44  106.34  3.000
 E6S  H45  C9   C7   109.39  3.000
 E6S  H44  C9   C7   110.27  3.000
 E6S  H45  C9   C12  106.78  3.000
 E6S  H44  C9   C12  107.71  3.000
 E6S  C7   C9   C12  115.89  3.000
 E6S  C81  N1   C38  124.74  3.000
 E6S  C38  N1   C2   119.50  3.000
 E6S  C81  N1   C2   115.75  3.000
 E6S  H46  N5   C7   117.04  3.000
 E6S  H46  N5   C4   118.25  3.000
 E6S  C7   N5   C4   124.34  3.000
 E6S  H47  N51  C53  109.11  3.000
 E6S  H47  N51  C48  109.63  3.000
 E6S  C53  N51  C48  113.53  3.000
 E6S  O46  C44  O45  112.05  3.000
 E6S  O45  C44  C7   110.72  3.000
 E6S  O46  C44  C7   110.10  3.000
 E6S  O45  C44  C48  105.81  3.000
 E6S  C7   C44  C48  111.21  3.000
 E6S  O46  C44  C48  106.82  3.000
 E6S  H43  C81  H42  107.81  3.000
 E6S  H43  C81  H41  106.71  3.000
 E6S  H42  C81  H41  108.07  3.000
 E6S  H43  C81  N1   109.90  3.000
 E6S  H42  C81  N1   112.13  3.000
 E6S  H41  C81  N1   111.98  3.000
 E6S  H23  C48  H22  106.50  3.000
 E6S  H23  C48  N51  112.00  3.000
 E6S  H22  C48  N51  108.97  3.000
 E6S  H23  C48  C44  109.37  3.000
 E6S  H22  C48  C44  108.15  3.000
 E6S  N51  C48  C44  111.65  3.000
 E6S  H49  O45  C44  110.48  3.000
 E6S  H50  O46  C44  110.83  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
 E6S  CONST_01  C60  C62  C64  C56     0.00   0.0  0
 E6S  CONST_02  C60  C59  C57  C56     0.00   0.0  0
 E6S  CONST_03  C62  C60  C59  C57     0.00   0.0  0
 E6S  CONST_04  C62  C64  C56  C57     0.00   0.0  0
 E6S  CONST_05  C64  C62  C60  C59     0.00   0.0  0
 E6S  CONST_06  C64  C56  C57  C59     0.00   0.0  0
 E6S  CONST_07  C7   N5   C4   C2    180.00   0.0  0
 E6S  CONST_08  C35  C38  N1   C2    180.00   0.0  0
 E6S  CONST_09  C62  C64  C56  C53   180.00   0.0  0
 E6S  CONST_10  C59  C57  C56  C53   180.00   0.0  0
 E6S  CONST_11  C66  C59  C57  C56   180.00   0.0  0
 E6S  CONST_12  C66  C59  C60  C62   180.00   0.0  0
 E6S  CONST_13  O39  C38  N1   C2      0.00   0.0  0
 E6S  CONST_14  C81  N1   C38  C35     0.00   0.0  0
 E6S  CONST_15  O76  C4   N5   C7      0.00   0.0  0
 E6S  CONST_16  H28  C62  C64  C56   180.00   0.0  0
 E6S  CONST_17  H27  C60  C59  C57   180.00   0.0  0
 E6S  CONST_18  H29  C64  C56  C57   180.00   0.0  0
 E6S  CONST_19  H26  C57  C59  C60   180.00   0.0  0
 E6S  CONST_20  H46  N5   C4   C2      0.00   0.0  0
 E6S  CONST_21  O39  C38  N1   C81   180.00   0.0  0
 E6S  Var_01    C20  C17  C14  C12    59.17  30.0  1
 E6S  Var_02    C23  C20  C17  C14    56.15  30.0  1
 E6S  Var_03    C26  C23  C20  C17   173.19  30.0  1
 E6S  Var_04    C29  C26  C23  C20    57.50  30.0  1
 E6S  Var_05    C32  C29  C26  C23    50.12  30.0  1
 E6S  Var_06    C35  C32  C29  C26   170.98  30.0  1
 E6S  Var_07    C38  C35  C32  C29   165.03  30.0  1
 E6S  Var_08    N1   C38  C35  C32   -75.68  30.0  1
 E6S  Var_09    C68  C66  C59  C57    59.90  30.0  2
 E6S  Var_10    N51  C53  C56  C57    16.00  30.0  2
 E6S  Var_11    H41  C81  N1   C2    158.67  30.0  3
 E6S  Var_12    C56  C53  N51  C48    75.90  30.0  1
 E6S  Var_13    N51  C48  C44  C7    175.92  30.0  2
 E6S  Var_14    H31  C68  C66  C59    57.36  30.0  3
 E6S  Var_15    H35  C72  C66  C59   -58.01  30.0  3
 E6S  Var_16    C53  N51  C48  C44  -167.03  30.0  1

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
 E6S  chir_01  C2   C4   C77  N1   positiv
 E6S  chir_02  C12  C40  C9   C14  negativ
 E6S  chir_03  C7   N5   C44  C9   positiv

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
 E6S  plan-1  C53  0.020
 E6S  plan-1  C56  0.020
 E6S  plan-1  C57  0.020
 E6S  plan-1  C59  0.020
 E6S  plan-1  C60  0.020
 E6S  plan-1  C62  0.020
 E6S  plan-1  C64  0.020
 E6S  plan-1  C66  0.020
 E6S  plan-1  H26  0.020
 E6S  plan-1  H27  0.020
 E6S  plan-1  H28  0.020
 E6S  plan-1  H29  0.020
 E6S  plan-2  C2   0.020
 E6S  plan-2  C4   0.020
 E6S  plan-2  C7   0.020
 E6S  plan-2  N5   0.020
 E6S  plan-2  O76  0.020
 E6S  plan-2  H46  0.020
 E6S  plan-3  C2   0.020
 E6S  plan-3  C35  0.020
 E6S  plan-3  C38  0.020
 E6S  plan-3  N1   0.020
 E6S  plan-3  O39  0.020
 E6S  plan-3  C81  0.020

