# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:28:58 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
#
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
 ETG  ETG  (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  79  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ETG
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
 ETG  C1    C  CH2   0  -0.417  -4.6260  -1.5253   2.5510
 ETG  C2    C  CH1   0  -0.252  -5.3388  -2.2932   1.4370
 ETG  C3    C  CH2   0  -0.418  -6.6221  -1.5571   1.0493
 ETG  C4    C  CH2   0  -0.394  -4.4195  -2.4016   0.2186
 ETG  C5    C  CH1   0  -0.246  -4.2698  -0.1246   2.0526
 ETG  C6    C  CH2   0  -0.420  -5.5492   0.6168   1.6564
 ETG  C7    C  CH2   0  -0.411  -3.3479  -0.2327   0.8358
 ETG  C8    C  CH1   0  -0.247  -6.2680  -0.1566   0.5486
 ETG  C9    C  CT    0  -0.268  -4.0538  -1.0042  -0.2979
 ETG  C10   C  CH2   0  -0.407  -5.3536  -0.2640  -0.6729
 ETG  C11   C  CR16  0  -0.334   1.2451  -1.9945  -1.4656
 ETG  C12   C  CR16  0  -0.225   1.8831  -0.8504  -1.9699
 ETG  C13   C  CR16  0  -0.378   2.7710  -0.1342  -1.2177
 ETG  C14   C  CR6   0   0.294   1.5015  -2.4316  -0.1879
 ETG  C15   C  CR66  0   0.044   2.3597  -1.6492   0.6513
 ETG  C16   C  CR66  0   0.198   3.0172  -0.4991   0.1274
 ETG  C17   C  CR6   0  -0.283   3.8517   0.2396   1.0187
 ETG  C18   C  CR16  0  -0.242   4.0122  -0.1276   2.3289
 ETG  C19   C  CR16  0  -0.250   3.3362  -1.2488   2.8334
 ETG  C20   C  CR16  0  -0.288   2.5239  -1.9812   2.0153
 ETG  C22   C  CH3   0  -0.557  -0.3078  -4.0397  -0.2494
 ETG  C23   C  CH3   0  -0.543   1.8781  -4.7095   0.4777
 ETG  C24   C  C     0   0.623  -3.1508  -1.1182  -1.5238
 ETG  N25   N  NH1   0  -0.641  -2.7050   0.0430  -2.0322
 ETG  C26   C  CH2   0  -0.291  -1.7409   0.0938  -3.1085
 ETG  C27   C  CH2   0  -0.183  -1.3980   1.5239  -3.4578
 ETG  O28   O  O2    0  -0.480  -0.9217   2.1695  -2.3048
 ETG  C29   C  CH2   0  -0.162  -0.4587   3.4718  -2.5487
 ETG  C30   C  CH2   0  -0.169  -0.1007   4.1370  -1.2444
 ETG  O31   O  O2    0  -0.485   0.9213   3.4098  -0.6092
 ETG  C32   C  CH2   0  -0.159   1.4590   4.0549   0.5165
 ETG  C33   C  CH2   0  -0.317   2.4933   3.1356   1.1280
 ETG  N34   N  NC1   0  -0.733   3.4972   2.8134   0.1162
 ETG  S36   S  S     0   1.371   4.6751   1.7320   0.4997
 ETG  O37   O  OS    0  -0.657   5.4219   1.4782  -0.7221
 ETG  O38   O  O     0  -0.492  -2.8529  -2.1912  -2.0329
 ETG  H1    H  HCH2  0   0.223  -5.2672  -1.4593   3.4361
 ETG  H1A   H  HCH2  0   0.223  -3.7202  -2.0594   2.8557
 ETG  H2    H  HCH1  0   0.225  -5.5851  -3.3007   1.7854
 ETG  H3    H  HCH2  0   0.222  -7.1580  -2.1131   0.2731
 ETG  H3A   H  HCH2  0   0.224  -7.2933  -1.4907   1.9113
 ETG  H4    H  HCH2  0   0.227  -3.5124  -2.9509   0.4884
 ETG  H4A   H  HCH2  0   0.226  -4.9148  -2.9763  -0.5691
 ETG  H5    H  HCH1  0   0.229  -3.7504   0.4293   2.8399
 ETG  H6    H  HCH2  0   0.225  -6.2055   0.7227   2.5261
 ETG  H6A   H  HCH2  0   0.224  -5.3095   1.6291   1.3150
 ETG  H7    H  HCH2  0   0.225  -3.0641   0.7744   0.5144
 ETG  H7A   H  HCH2  0   0.232  -2.4188  -0.7439   1.1089
 ETG  H8    H  HCH1  0   0.228  -7.1804   0.3748   0.2614
 ETG  H10   H  HCH2  0   0.235  -5.8628  -0.8027  -1.4790
 ETG  H10A  H  HCH2  0   0.230  -5.1328   0.7377  -1.0553
 ETG  H11   H  HCR6  0   0.268   0.5768  -2.5458  -2.1129
 ETG  H12   H  HCR6  0   0.265   1.6932  -0.5503  -2.9921
 ETG  H13   H  HCR6  0   0.246   3.2875   0.6882  -1.6859
 ETG  H18   H  HCR6  0   0.289   4.6403   0.4504   2.9913
 ETG  H19   H  HCR6  0   0.272   3.4453  -1.5110   3.8765
 ETG  H20   H  HCR6  0   0.279   1.9708  -2.8167   2.4209
 ETG  H22   H  HCH3  0   0.209  -0.1999  -4.4523  -1.2614
 ETG  H22A  H  HCH3  0   0.248  -0.7353  -4.8223   0.3778
 ETG  H22B  H  HCH3  0   0.255  -1.0186  -3.2166  -0.2969
 ETG  H23   H  HCH3  0   0.252   2.8029  -4.3885   0.9525
 ETG  H23A  H  HCH3  0   0.242   1.4360  -5.4869   1.1010
 ETG  H23B  H  HCH3  0   0.221   2.1349  -5.1530  -0.4931
 ETG  HN25  H  HNH1  0   0.394  -2.8967   0.8996  -1.5394
 ETG  H26   H  HCH2  0   0.241  -0.8314  -0.4436  -2.8259
 ETG  H26A  H  HCH2  0   0.242  -2.1356  -0.3943  -4.0017
 ETG  H27   H  HCH2  0   0.222  -0.6424   1.5117  -4.2544
 ETG  H27A  H  HCH2  0   0.211  -2.2801   2.0449  -3.8572
 ETG  H29   H  HCH2  0   0.207   0.4153   3.4572  -3.2148
 ETG  H29A  H  HCH2  0   0.208  -1.2268   4.0851  -3.0403
 ETG  H30   H  HCH2  0   0.212   0.2206   5.1637  -1.4657
 ETG  H30A  H  HCH2  0   0.210  -0.9851   4.2079  -0.5966
 ETG  H32   H  HCH2  0   0.218   1.9173   5.0136   0.2391
 ETG  H32A  H  HCH2  0   0.227   0.6909   4.2614   1.2723
 ETG  H33   H  HCH2  0   0.270   2.9672   3.6473   1.9648
 ETG  H33A  H  HCH2  0   0.246   1.9998   2.2374   1.5161
 ETG  HN34  H  HNC1  0   0.409   3.0868   2.6322  -0.7942
 ETG  N21   N  NT    0  -0.490   0.9398  -3.6032   0.3408
 ETG  O35   O  OS    0  -0.650   5.3732   2.2679   1.6567

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
 ETG  C1   C2    single    1.529  0.020  1.529
 ETG  C1   C5    single    1.529  0.020  1.529
 ETG  C2   C3    single    1.529  0.020  1.529
 ETG  C2   C4    single    1.530  0.020  1.530
 ETG  C3   C8    single    1.529  0.020  1.529
 ETG  C4   C9    single    1.534  0.020  1.534
 ETG  C5   C6    single    1.531  0.020  1.531
 ETG  C5   C7    single    1.530  0.020  1.530
 ETG  C6   C8    single    1.530  0.020  1.530
 ETG  C7   C9    single    1.542  0.020  1.542
 ETG  C8   C10   single    1.530  0.020  1.530
 ETG  C9   C10   single    1.542  0.020  1.542
 ETG  C9   C24   single    1.527  0.020  1.527
 ETG  C11  C12   aromatic  1.404  0.020  1.404
 ETG  C11  C14   aromatic  1.375  0.020  1.375
 ETG  C12  C13   aromatic  1.366  0.020  1.366
 ETG  C13  C16   aromatic  1.415  0.020  1.415
 ETG  C14  C15   aromatic  1.433  0.020  1.433
 ETG  C14  N21   single    1.403  0.020  1.403
 ETG  C15  C16   aromatic  1.425  0.020  1.425
 ETG  C15  C20   aromatic  1.413  0.020  1.413
 ETG  C16  C17   aromatic  1.427  0.020  1.427
 ETG  C17  C18   aromatic  1.370  0.020  1.370
 ETG  C17  S36   single    1.782  0.020  1.782
 ETG  C18  C19   aromatic  1.403  0.020  1.403
 ETG  C19  C20   aromatic  1.366  0.020  1.366
 ETG  N21  C22   single    1.447  0.020  1.447
 ETG  N21  C23   single    1.457  0.020  1.457
 ETG  C24  N25   single    1.344  0.020  1.344
 ETG  C24  O38   double    1.224  0.020  1.224
 ETG  N25  C26   single    1.446  0.020  1.446
 ETG  C26  C27   single    1.512  0.020  1.512
 ETG  C27  O28   single    1.405  0.020  1.405
 ETG  O28  C29   single    1.403  0.020  1.403
 ETG  C29  C30   single    1.507  0.020  1.507
 ETG  C30  O31   single    1.406  0.020  1.406
 ETG  O31  C32   single    1.404  0.020  1.404
 ETG  C32  C33   single    1.513  0.020  1.513
 ETG  C33  N34   single    1.461  0.020  1.461
 ETG  N34  S36   single    1.644  0.020  1.644
 ETG  O35  S36   double    1.454  0.020  1.454
 ETG  S36  O37   double    1.454  0.020  1.454
 ETG  C1   H1    single    0.970  0.020  1.090
 ETG  C1   H1A   single    0.970  0.020  1.090
 ETG  C2   H2    single    0.970  0.020  1.090
 ETG  C3   H3    single    0.970  0.020  1.090
 ETG  C3   H3A   single    0.970  0.020  1.090
 ETG  C4   H4    single    0.970  0.020  1.090
 ETG  C4   H4A   single    0.970  0.020  1.090
 ETG  C5   H5    single    0.970  0.020  1.090
 ETG  C6   H6    single    0.970  0.020  1.090
 ETG  C6   H6A   single    0.970  0.020  1.090
 ETG  C7   H7    single    0.970  0.020  1.090
 ETG  C7   H7A   single    0.970  0.020  1.090
 ETG  C8   H8    single    0.970  0.020  1.090
 ETG  C10  H10   single    0.970  0.020  1.090
 ETG  C10  H10A  single    0.970  0.020  1.090
 ETG  C11  H11   single    0.930  0.020  1.080
 ETG  C12  H12   single    0.930  0.020  1.080
 ETG  C13  H13   single    0.930  0.020  1.080
 ETG  C18  H18   single    0.930  0.020  1.080
 ETG  C19  H19   single    0.930  0.020  1.080
 ETG  C20  H20   single    0.930  0.020  1.080
 ETG  C22  H22   single    0.970  0.020  1.090
 ETG  C22  H22A  single    0.970  0.020  1.090
 ETG  C22  H22B  single    0.970  0.020  1.090
 ETG  C23  H23   single    0.970  0.020  1.090
 ETG  C23  H23A  single    0.970  0.020  1.090
 ETG  C23  H23B  single    0.970  0.020  1.090
 ETG  N25  HN25  single    0.860  0.020  1.020
 ETG  C26  H26   single    0.970  0.020  1.090
 ETG  C26  H26A  single    0.970  0.020  1.090
 ETG  C27  H27   single    0.970  0.020  1.090
 ETG  C27  H27A  single    0.970  0.020  1.090
 ETG  C29  H29   single    0.970  0.020  1.090
 ETG  C29  H29A  single    0.970  0.020  1.090
 ETG  C30  H30   single    0.970  0.020  1.090
 ETG  C30  H30A  single    0.970  0.020  1.090
 ETG  C32  H32   single    0.970  0.020  1.090
 ETG  C32  H32A  single    0.970  0.020  1.090
 ETG  C33  H33   single    0.970  0.020  1.090
 ETG  C33  H33A  single    0.970  0.020  1.090
 ETG  N34  HN34  single    0.890  0.020  1.040

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
 ETG  H1A   C1   H1    106.79  3.000
 ETG  H1A   C1   C5    110.18  3.000
 ETG  H1    C1   C5    110.17  3.000
 ETG  H1A   C1   C2    110.08  3.000
 ETG  H1    C1   C2    110.25  3.000
 ETG  C5    C1   C2    109.34  3.000
 ETG  H2    C2   C4    108.88  3.000
 ETG  H2    C2   C3    109.57  3.000
 ETG  C4    C2   C3    109.65  3.000
 ETG  H2    C2   C1    109.60  3.000
 ETG  C4    C2   C1    109.61  3.000
 ETG  C3    C2   C1    109.51  3.000
 ETG  H3A   C3   H3    106.79  3.000
 ETG  H3A   C3   C8    110.15  3.000
 ETG  H3    C3   C8    110.27  3.000
 ETG  H3A   C3   C2    110.13  3.000
 ETG  H3    C3   C2    110.24  3.000
 ETG  C8    C3   C2    109.25  3.000
 ETG  H4A   C4   H4    106.81  3.000
 ETG  H4A   C4   C9    110.13  3.000
 ETG  H4    C4   C9    110.04  3.000
 ETG  H4A   C4   C2    109.80  3.000
 ETG  H4    C4   C2    109.71  3.000
 ETG  C9    C4   C2    110.29  3.000
 ETG  H5    C5   C7    108.78  3.000
 ETG  H5    C5   C6    109.75  3.000
 ETG  C7    C5   C6    109.39  3.000
 ETG  H5    C5   C1    109.87  3.000
 ETG  C7    C5   C1    109.56  3.000
 ETG  C6    C5   C1    109.47  3.000
 ETG  H6A   C6   H6    106.83  3.000
 ETG  H6A   C6   C8    110.14  3.000
 ETG  H6    C6   C8    110.02  3.000
 ETG  H6A   C6   C5    110.22  3.000
 ETG  H6    C6   C5    110.02  3.000
 ETG  C8    C6   C5    109.58  3.000
 ETG  H7A   C7   H7    106.43  3.000
 ETG  H7A   C7   C9    109.76  3.000
 ETG  H7    C7   C9    111.29  3.000
 ETG  H7A   C7   C5    110.23  3.000
 ETG  H7    C7   C5    108.94  3.000
 ETG  C9    C7   C5    110.12  3.000
 ETG  H8    C8   C10   108.85  3.000
 ETG  H8    C8   C6    109.65  3.000
 ETG  C10   C8   C6    109.43  3.000
 ETG  H8    C8   C3    109.74  3.000
 ETG  C10   C8   C3    109.61  3.000
 ETG  C6    C8   C3    109.55  3.000
 ETG  C24   C9   C10   109.82  3.000
 ETG  C24   C9   C7    110.90  3.000
 ETG  C10   C9   C7    108.93  3.000
 ETG  C24   C9   C4    110.08  3.000
 ETG  C10   C9   C4    108.55  3.000
 ETG  C7    C9   C4    108.50  3.000
 ETG  H10A  C10  H10   106.66  3.000
 ETG  H10A  C10  C9    110.75  3.000
 ETG  H10   C10  C9    109.56  3.000
 ETG  H10A  C10  C8    109.59  3.000
 ETG  H10   C10  C8    110.14  3.000
 ETG  C9    C10  C8    110.09  3.000
 ETG  H11   C11  C14   120.63  3.000
 ETG  H11   C11  C12   118.78  3.000
 ETG  C14   C11  C12   120.55  3.000
 ETG  H12   C12  C13   119.25  3.000
 ETG  H12   C12  C11   119.06  3.000
 ETG  C13   C12  C11   121.66  3.000
 ETG  H13   C13  C16   121.74  3.000
 ETG  H13   C13  C12   118.17  3.000
 ETG  C16   C13  C12   120.07  3.000
 ETG  N21   C14  C15   118.38  3.000
 ETG  N21   C14  C11   122.77  3.000
 ETG  C15   C14  C11   118.85  3.000
 ETG  C20   C15  C16   119.41  3.000
 ETG  C20   C15  C14   120.43  3.000
 ETG  C16   C15  C14   120.12  3.000
 ETG  C17   C16  C15   117.26  3.000
 ETG  C17   C16  C13   124.19  3.000
 ETG  C15   C16  C13   118.52  3.000
 ETG  S36   C17  C18   116.67  3.000
 ETG  S36   C17  C16   121.46  3.000
 ETG  C18   C17  C16   121.81  3.000
 ETG  H18   C18  C19   119.16  3.000
 ETG  H18   C18  C17   120.73  3.000
 ETG  C19   C18  C17   120.10  3.000
 ETG  H19   C19  C20   120.52  3.000
 ETG  H19   C19  C18   119.48  3.000
 ETG  C20   C19  C18   119.98  3.000
 ETG  H20   C20  C19   119.60  3.000
 ETG  H20   C20  C15   118.97  3.000
 ETG  C19   C20  C15   121.41  3.000
 ETG  H22B  C22  H22A  108.17  3.000
 ETG  H22B  C22  H22   107.94  3.000
 ETG  H22A  C22  H22   107.39  3.000
 ETG  H22B  C22  N21   110.64  3.000
 ETG  H22A  C22  N21   108.66  3.000
 ETG  H22   C22  N21   113.85  3.000
 ETG  H23B  C23  H23A  108.20  3.000
 ETG  H23B  C23  H23   107.83  3.000
 ETG  H23A  C23  H23   107.80  3.000
 ETG  H23B  C23  N21   111.98  3.000
 ETG  H23A  C23  N21   109.51  3.000
 ETG  H23   C23  N21   111.37  3.000
 ETG  O38   C24  N25   121.28  3.000
 ETG  O38   C24  C9    122.90  3.000
 ETG  N25   C24  C9    115.82  3.000
 ETG  HN25  N25  C26   117.48  3.000
 ETG  HN25  N25  C24   119.14  3.000
 ETG  C26   N25  C24   122.23  3.000
 ETG  H26A  C26  H26   107.00  3.000
 ETG  H26A  C26  C27   108.42  3.000
 ETG  H26   C26  C27   109.64  3.000
 ETG  H26A  C26  N25   110.62  3.000
 ETG  H26   C26  N25   110.18  3.000
 ETG  C27   C26  N25   110.89  3.000
 ETG  H27A  C27  H27   107.09  3.000
 ETG  H27A  C27  O28   110.64  3.000
 ETG  H27   C27  O28   111.55  3.000
 ETG  H27A  C27  C26   110.50  3.000
 ETG  H27   C27  C26   108.25  3.000
 ETG  O28   C27  C26   108.79  3.000
 ETG  C29   O28  C27   113.31  3.000
 ETG  H29A  C29  H29   106.99  3.000
 ETG  H29A  C29  C30   107.87  3.000
 ETG  H29   C29  C30   109.96  3.000
 ETG  H29A  C29  O28   111.41  3.000
 ETG  H29   C29  O28   110.81  3.000
 ETG  C30   C29  O28   109.73  3.000
 ETG  H30A  C30  H30   107.10  3.000
 ETG  H30A  C30  O31   110.62  3.000
 ETG  H30   C30  O31   111.22  3.000
 ETG  H30A  C30  C29   110.33  3.000
 ETG  H30   C30  C29   107.92  3.000
 ETG  O31   C30  C29   109.59  3.000
 ETG  C32   O31  C30   113.76  3.000
 ETG  H32A  C32  H32   107.56  3.000
 ETG  H32A  C32  C33   108.33  3.000
 ETG  H32   C32  C33   110.32  3.000
 ETG  H32A  C32  O31   111.75  3.000
 ETG  H32   C32  O31   111.00  3.000
 ETG  C33   C32  O31   107.86  3.000
 ETG  H33A  C33  H33   107.99  3.000
 ETG  H33A  C33  N34   111.96  3.000
 ETG  H33   C33  N34   109.67  3.000
 ETG  H33A  C33  C32   109.47  3.000
 ETG  H33   C33  C32   108.81  3.000
 ETG  N34   C33  C32   108.89  3.000
 ETG  HN34  N34  S36   112.42  3.000
 ETG  HN34  N34  C33   112.50  3.000
 ETG  S36   N34  C33   118.40  3.000
 ETG  O37   S36  O35   119.10  3.000
 ETG  O37   S36  N34   106.66  3.000
 ETG  O35   S36  N34   106.69  3.000
 ETG  O37   S36  C17   109.63  3.000
 ETG  O35   S36  C17   107.39  3.000
 ETG  N34   S36  C17   106.73  3.000
 ETG  C23   N21  C22   111.37  3.000
 ETG  C23   N21  C14   114.31  3.000
 ETG  C22   N21  C14   116.32  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
 ETG  CONST_01  C16   C13  C12  C11     0.00   0.0  0
 ETG  CONST_02  C16   C15  C14  C11     0.00   0.0  0
 ETG  CONST_03  C20   C15  C14  C11   180.00   0.0  0
 ETG  CONST_04  C15   C14  C11  C12     0.00   0.0  0
 ETG  CONST_05  C15   C16  C13  C12     0.00   0.0  0
 ETG  CONST_06  C17   C16  C13  C12   180.00   0.0  0
 ETG  CONST_07  C14   C11  C12  C13     0.00   0.0  0
 ETG  CONST_08  C14   C15  C16  C13     0.00   0.0  0
 ETG  CONST_09  C20   C15  C16  C13   180.00   0.0  0
 ETG  CONST_10  C18   C17  C16  C13   180.00   0.0  0
 ETG  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 ETG  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 ETG  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 ETG  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 ETG  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 ETG  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 ETG  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 ETG  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 ETG  CONST_19  N21   C14  C11  C12   180.00   0.0  0
 ETG  CONST_20  S36   C17  C16  C13     0.00   0.0  0
 ETG  CONST_21  S36   C17  C16  C15   180.00   0.0  0
 ETG  CONST_22  N21   C14  C15  C16   180.00   0.0  0
 ETG  CONST_23  S36   C17  C18  C19   180.00   0.0  0
 ETG  CONST_24  N21   C14  C15  C20     0.00   0.0  0
 ETG  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 ETG  CONST_26  H11   C11  C12  C13   180.00   0.0  0
 ETG  CONST_27  H12   C12  C11  C14   180.00   0.0  0
 ETG  CONST_28  H20   C20  C15  C14     0.00   0.0  0
 ETG  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 ETG  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 ETG  CONST_35  C26   N25  C24  C9    180.00   0.0  0
 ETG  CONST_36  HN25  N25  C24  C9      0.00   0.0  0
 ETG  CONST_37  O38   C24  N25  C26     0.00   0.0  0
 ETG  Var_01    N34   S36  C17  C16    62.74  30.0  2
 ETG  Var_02    C33   N34  S36  C17    55.97  30.0  1
 ETG  Var_03    H22   C22  N21  C14    72.09  30.0  3
 ETG  Var_04    H23   C23  N21  C14    47.59  30.0  3
 ETG  Var_05    C27   C26  N25  C24  -178.73  30.0  3
 ETG  Var_06    O28   C27  C26  N25    56.86  30.0  3
 ETG  Var_07    C30   C29  O28  C27   174.25  30.0  3
 ETG  Var_08    O31   C30  C29  O28    60.85  30.0  3
 ETG  Var_09    C33   C32  O31  C30   177.46  30.0  3
 ETG  Var_10    N34   C33  C32  O31    56.85  30.0  3
 ETG  Var_11    S36   N34  C33  C32  -175.41  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
 ETG  chir_01  C2  C1   C3   C4   negativ
 ETG  chir_02  C5  C1   C6   C7   positiv
 ETG  chir_03  C8  C10  C6   C3   positiv
 ETG  chir_04  C9  C7   C10  C24  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
 ETG  plan-1  C11   0.020
 ETG  plan-1  C12   0.020
 ETG  plan-1  C13   0.020
 ETG  plan-1  C14   0.020
 ETG  plan-1  C15   0.020
 ETG  plan-1  C16   0.020
 ETG  plan-1  C17   0.020
 ETG  plan-1  C18   0.020
 ETG  plan-1  C19   0.020
 ETG  plan-1  C20   0.020
 ETG  plan-1  S36   0.020
 ETG  plan-1  H11   0.020
 ETG  plan-1  H12   0.020
 ETG  plan-1  H13   0.020
 ETG  plan-1  H18   0.020
 ETG  plan-1  H19   0.020
 ETG  plan-1  H20   0.020
 ETG  plan-1  N21   0.020
 ETG  plan-2  C9    0.020
 ETG  plan-2  C24   0.020
 ETG  plan-2  N25   0.020
 ETG  plan-2  C26   0.020
 ETG  plan-2  O38   0.020
 ETG  plan-2  HN25  0.020
 ETG  plan-3  C14   0.020
 ETG  plan-3  C22   0.020
 ETG  plan-3  C23   0.020
 ETG  plan-3  N21   0.020

