# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:37:41 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1
#
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
 GT8  GT8  (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide  ligand  95  43  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GT8
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
 GT8  C4   C  CH2   0  -0.423  -7.1189   0.5311   2.3337
 GT8  C5   C  CH2   0  -0.428  -7.9803   1.4158   3.2289
 GT8  C6   C  CH2   0  -0.427  -7.2613   1.7757   4.5245
 GT8  C8   C  CH1   0  -0.112  -4.5403  -0.9484  -1.0442
 GT8  C24  C  CH1   0  -0.210  -0.7994  -0.2841  -0.7296
 GT8  C2   C  CH2   0  -0.413  -5.0514   1.5226   3.3417
 GT8  C1   C  CH2   0  -0.432  -5.9064   2.4127   4.2362
 GT8  C3   C  CH1   0  -0.218  -5.7572   1.1607   2.0337
 GT8  C50  C  CH2   0  -0.401  -4.8660   0.2608   1.1776
 GT8  C9   C  CH1   0   0.064  -5.0264  -1.1922  -2.4912
 GT8  O21  O  OH1   0  -0.667  -4.0625  -1.9370  -3.1972
 GT8  C12  C  CT    0   0.196  -6.3648  -1.9562  -2.6396
 GT8  O13  O  OH1   0  -0.668  -7.4347  -1.1582  -2.1588
 GT8  N22  N  NH1   0  -0.661  -3.1778  -0.4356  -1.1060
 GT8  C23  C  C     0   0.547  -2.1059  -1.0590  -0.5829
 GT8  O49  O  O     0  -0.470  -2.1344  -2.1701  -0.0817
 GT8  C40  C  CH2   0  -0.536  -0.3018  -0.3798  -2.1928
 GT8  C41  C  CR6   0   0.117   1.0905   0.1587  -2.3361
 GT8  C48  C  CR16  0  -0.271   1.3352   1.5273  -2.4390
 GT8  C47  C  CR16  0  -0.332   2.6236   2.0254  -2.4944
 GT8  C44  C  CR6   0   0.364   3.7162   1.1569  -2.4388
 GT8  O45  O  O2    0  -0.478   4.9402   1.7225  -2.4868
 GT8  C46  C  CH3   0  -0.457   6.0700   0.8711  -2.4506
 GT8  C43  C  CR16  0  -0.344   3.4894  -0.2115  -2.3412
 GT8  C42  C  CR16  0  -0.293   2.1867  -0.6905  -2.2900
 GT8  N25  N  NH1   0  -0.629   0.1746  -0.7985   0.1908
 GT8  O39  O  O     0  -0.482   0.9095   1.1992   0.9638
 GT8  C27  C  CH1   0  -0.229   2.0187  -0.7774   1.7549
 GT8  C38  C  CH3   0  -0.646   1.4156  -1.1227   3.1150
 GT8  N28  N  NH1   0  -0.622   3.2072   0.0234   1.8980
 GT8  C29  C  C     0   0.546   4.3650  -0.2208   1.2498
 GT8  O37  O  O     0  -0.474   4.5960  -1.2490   0.6398
 GT8  C30  C  CH2   0  -0.409   5.3465   0.9386   1.3322
 GT8  N31  N  NT    0  -0.412   6.6981   0.5658   1.0225
 GT8  C36  C  CH2   0  -0.306   7.3071  -0.2628   2.0474
 GT8  C35  C  CH2   0  -0.186   8.7078  -0.6571   1.6204
 GT8  O34  O  O2    0  -0.485   9.5114   0.4734   1.3634
 GT8  C33  C  CH2   0  -0.187   8.9248   1.2907   0.3749
 GT8  C32  C  CH2   0  -0.309   7.5288   1.7298   0.7716
 GT8  H1   H  HCH2  0   0.202  -6.9565  -0.4376   2.8233
 GT8  H2   H  HCH2  0   0.226  -7.6562   0.3187   1.4059
 GT8  H3   H  HCH2  0   0.207  -8.2351   2.3360   2.6910
 GT8  H4   H  HCH2  0   0.224  -8.9274   0.9158   3.4472
 GT8  H5   H  HCH2  0   0.223  -7.8778   2.4504   5.1242
 GT8  H6   H  HCH2  0   0.206  -7.1197   0.8705   5.1255
 GT8  H7   H  HCH2  0   0.213  -5.5329   0.9472  -0.7559
 GT8  H8   H  HCH2  0   0.253  -6.4085  -0.4362  -0.1522
 GT8  H9   H  HCH1  0   0.255  -4.4769  -1.9084  -0.5298
 GT8  H10  H  HCH3  0   0.235  -6.3815  -3.0376  -0.7457
 GT8  H11  H  HCH3  0   0.239  -7.2817  -3.8188  -2.0393
 GT8  H12  H  HCH3  0   0.234  -5.5210  -3.8610  -2.0460
 GT8  H13  H  HCH1  0   0.290  -0.9639   0.7665  -0.4841
 GT8  H14  H  HCH2  0   0.221  -4.0993   2.0141   3.1211
 GT8  H15  H  HCH2  0   0.202  -4.8019   0.5975   3.8766
 GT8  H16  H  HCH2  0   0.206  -6.0621   3.3779   3.7410
 GT8  H17  H  HCH2  0   0.224  -5.3796   2.6268   5.1697
 GT8  H18  H  HCH1  0   0.201  -5.9302   2.0932   1.4777
 GT8  H19  H  HCH2  0   0.207  -4.7165  -0.6927   1.6985
 GT8  H20  H  HCH2  0   0.215  -3.8773   0.7253   1.1072
 GT8  H21  H  HCH1  0   0.200  -5.1654  -0.2035  -2.9665
 GT8  H22  H  HOH1  0   0.447  -3.2249  -1.4661  -3.1432
 GT8  H23  H  HCH3  0   0.230  -7.6233  -2.6665  -4.2367
 GT8  H24  H  HCH3  0   0.224  -6.5177  -1.3846  -4.7391
 GT8  H25  H  HCH3  0   0.233  -5.9206  -3.0253  -4.5014
 GT8  H26  H  HOH1  0   0.443  -7.4723  -0.3494  -2.6806
 GT8  H27  H  HNH1  0   0.403  -3.0681   0.5266  -1.3938
 GT8  H28  H  HCH2  0   0.263  -0.3279  -1.4270  -2.5077
 GT8  H29  H  HCH2  0   0.262  -0.9959   0.1656  -2.8363
 GT8  H30  H  HCR6  0   0.243   0.5034   2.2215  -2.4721
 GT8  H31  H  HCR6  0   0.256   2.7932   3.0922  -2.5764
 GT8  H32  H  HCH3  0   0.249   6.9441   1.5169  -2.4986
 GT8  H33  H  HCH3  0   0.240   6.1151   0.2906  -1.5253
 GT8  H34  H  HCH3  0   0.229   6.0945   0.1899  -3.3058
 GT8  H35  H  HCR6  0   0.269   4.3048  -0.9176  -2.2868
 GT8  H36  H  HCR6  0   0.245   2.0332  -1.7603  -2.2086
 GT8  H37  H  HNH1  0   0.398   0.3409  -1.7929   0.1790
 GT8  H38  H  HCH1  0   0.274   2.3029  -1.6983   1.2448
 GT8  H39  H  HCH3  0   0.241   0.5317  -1.7500   3.0010
 GT8  H40  H  HCH3  0   0.251   2.1418  -1.6654   3.7185
 GT8  H41  H  HCH3  0   0.236   1.1227  -0.2216   3.6555
 GT8  H42  H  HNH1  0   0.395   3.0924   0.9252   2.3360
 GT8  H43  H  HCH2  0   0.280   5.0092   1.6745   0.5931
 GT8  H44  H  HCH2  0   0.234   5.2546   1.4342   2.3140
 GT8  H46  H  HCH2  0   0.197   7.3487   0.2607   3.0184
 GT8  H47  H  HCH2  0   0.247   6.7208  -1.1709   2.1931
 GT8  H48  H  HCH2  0   0.236   9.1940  -1.2307   2.4106
 GT8  H49  H  HCH2  0   0.201   8.6457  -1.2936   0.7265
 GT8  H50  H  HCH2  0   0.237   9.5699   2.1606   0.2438
 GT8  H51  H  HCH2  0   0.198   8.8760   0.7556  -0.5849
 GT8  H52  H  HCH2  0   0.243   7.0971   2.3172  -0.0426
 GT8  H53  H  HCH2  0   0.208   7.5856   2.3921   1.6527
 GT8  C7   C  CH2   0  -0.446  -5.4132  -0.0028  -0.2211
 GT8  C11  C  CH3   0  -0.664  -6.6108  -2.2779  -4.1158
 GT8  C10  C  CH3   0  -0.681  -6.3850  -3.2378  -1.8182
 GT8  C26  C  C     0   0.581   0.9917  -0.0163   0.9157

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
 GT8  C30  C29  single    1.521  0.020  1.521
 GT8  C30  N31  single    1.436  0.020  1.436
 GT8  C36  N31  single    1.452  0.020  1.452
 GT8  C36  C35  single    1.516  0.020  1.516
 GT8  C29  O37  double    1.218  0.020  1.218
 GT8  C29  N28  single    1.349  0.020  1.349
 GT8  N31  C32  single    1.452  0.020  1.452
 GT8  C32  C33  single    1.516  0.020  1.516
 GT8  N28  C27  single    1.440  0.020  1.440
 GT8  O34  C33  single    1.410  0.020  1.410
 GT8  O34  C35  single    1.411  0.020  1.411
 GT8  C38  C27  single    1.527  0.020  1.527
 GT8  C27  C26  single    1.529  0.020  1.529
 GT8  C26  O39  double    1.219  0.020  1.219
 GT8  C26  N25  single    1.343  0.020  1.343
 GT8  C47  C48  aromatic  1.382  0.020  1.382
 GT8  C47  C44  aromatic  1.397  0.020  1.397
 GT8  C48  C41  aromatic  1.394  0.020  1.394
 GT8  N25  C24  single    1.435  0.020  1.435
 GT8  O45  C44  single    1.349  0.020  1.349
 GT8  O45  C46  single    1.415  0.020  1.415
 GT8  C44  C43  aromatic  1.391  0.020  1.391
 GT8  C41  C40  single    1.500  0.020  1.500
 GT8  C41  C42  aromatic  1.387  0.020  1.387
 GT8  C24  C40  single    1.548  0.020  1.548
 GT8  C24  C23  single    1.526  0.020  1.526
 GT8  O49  C23  double    1.219  0.020  1.219
 GT8  C43  C42  aromatic  1.389  0.020  1.389
 GT8  C23  N22  single    1.346  0.020  1.346
 GT8  C1   C2   single    1.524  0.020  1.524
 GT8  C1   C6   single    1.525  0.020  1.525
 GT8  C2   C3   single    1.530  0.020  1.530
 GT8  N22  C8   single    1.457  0.020  1.457
 GT8  C10  C12  single    1.522  0.020  1.522
 GT8  C3   C50  single    1.529  0.020  1.529
 GT8  C3   C4   single    1.530  0.020  1.530
 GT8  C50  C7   single    1.525  0.020  1.525
 GT8  C8   C7   single    1.528  0.020  1.528
 GT8  C8   C9   single    1.546  0.020  1.546
 GT8  C6   C5   single    1.525  0.020  1.525
 GT8  O13  C12  single    1.419  0.020  1.419
 GT8  C12  C9   single    1.548  0.020  1.548
 GT8  C12  C11  single    1.531  0.020  1.531
 GT8  C5   C4   single    1.525  0.020  1.525
 GT8  C9   O21  single    1.408  0.020  1.408
 GT8  C4   H1   single    0.970  0.020  1.090
 GT8  C4   H2   single    0.970  0.020  1.090
 GT8  C5   H3   single    0.970  0.020  1.090
 GT8  C5   H4   single    0.970  0.020  1.090
 GT8  C6   H5   single    0.970  0.020  1.090
 GT8  C6   H6   single    0.970  0.020  1.090
 GT8  C7   H7   single    0.970  0.020  1.090
 GT8  C7   H8   single    0.970  0.020  1.090
 GT8  C8   H9   single    0.970  0.020  1.090
 GT8  C10  H10  single    0.970  0.020  1.090
 GT8  C10  H11  single    0.970  0.020  1.090
 GT8  C10  H12  single    0.970  0.020  1.090
 GT8  C24  H13  single    0.970  0.020  1.090
 GT8  C2   H14  single    0.970  0.020  1.090
 GT8  C2   H15  single    0.970  0.020  1.090
 GT8  C1   H16  single    0.970  0.020  1.090
 GT8  C1   H17  single    0.970  0.020  1.090
 GT8  C3   H18  single    0.970  0.020  1.090
 GT8  C50  H19  single    0.970  0.020  1.090
 GT8  C50  H20  single    0.970  0.020  1.090
 GT8  C9   H21  single    0.970  0.020  1.090
 GT8  O21  H22  single    0.850  0.020  0.980
 GT8  C11  H23  single    0.970  0.020  1.090
 GT8  C11  H24  single    0.970  0.020  1.090
 GT8  C11  H25  single    0.970  0.020  1.090
 GT8  O13  H26  single    0.850  0.020  0.980
 GT8  N22  H27  single    0.860  0.020  1.020
 GT8  C40  H28  single    0.970  0.020  1.090
 GT8  C40  H29  single    0.970  0.020  1.090
 GT8  C48  H30  single    0.930  0.020  1.080
 GT8  C47  H31  single    0.930  0.020  1.080
 GT8  C46  H32  single    0.970  0.020  1.090
 GT8  C46  H33  single    0.970  0.020  1.090
 GT8  C46  H34  single    0.970  0.020  1.090
 GT8  C43  H35  single    0.930  0.020  1.080
 GT8  C42  H36  single    0.930  0.020  1.080
 GT8  N25  H37  single    0.860  0.020  1.020
 GT8  C27  H38  single    0.970  0.020  1.090
 GT8  C38  H39  single    0.970  0.020  1.090
 GT8  C38  H40  single    0.970  0.020  1.090
 GT8  C38  H41  single    0.970  0.020  1.090
 GT8  N28  H42  single    0.860  0.020  1.020
 GT8  C30  H43  single    0.970  0.020  1.090
 GT8  C30  H44  single    0.970  0.020  1.090
 GT8  C36  H46  single    0.970  0.020  1.090
 GT8  C36  H47  single    0.970  0.020  1.090
 GT8  C35  H48  single    0.970  0.020  1.090
 GT8  C35  H49  single    0.970  0.020  1.090
 GT8  C33  H50  single    0.970  0.020  1.090
 GT8  C33  H51  single    0.970  0.020  1.090
 GT8  C32  H52  single    0.970  0.020  1.090
 GT8  C32  H53  single    0.970  0.020  1.090

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
 GT8  H2   C4   H1   106.26  3.000
 GT8  H2   C4   C3   110.55  3.000
 GT8  H1   C4   C3   108.60  3.000
 GT8  H2   C4   C5   109.47  3.000
 GT8  H1   C4   C5   109.49  3.000
 GT8  C3   C4   C5   112.27  3.000
 GT8  H4   C5   H3   106.30  3.000
 GT8  H4   C5   C6   110.30  3.000
 GT8  H3   C5   C6   109.18  3.000
 GT8  H4   C5   C4   109.95  3.000
 GT8  H3   C5   C4   109.28  3.000
 GT8  C6   C5   C4   111.67  3.000
 GT8  H6   C6   H5   106.37  3.000
 GT8  H6   C6   C1   109.51  3.000
 GT8  H5   C6   C1   110.30  3.000
 GT8  H6   C6   C5   109.39  3.000
 GT8  H5   C6   C5   110.24  3.000
 GT8  C1   C6   C5   110.92  3.000
 GT8  H9   C8   N22  105.98  3.000
 GT8  H9   C8   C9   108.72  3.000
 GT8  N22  C8   C9   108.05  3.000
 GT8  H9   C8   C7   108.90  3.000
 GT8  C9   C8   C7   114.98  3.000
 GT8  N22  C8   C7   109.83  3.000
 GT8  H13  C24  N25  107.64  3.000
 GT8  H13  C24  C40  108.70  3.000
 GT8  N25  C24  C40  111.45  3.000
 GT8  H13  C24  C23  109.76  3.000
 GT8  C40  C24  C23  109.54  3.000
 GT8  N25  C24  C23  109.71  3.000
 GT8  H15  C2   H14  106.21  3.000
 GT8  H15  C2   C3   108.80  3.000
 GT8  H14  C2   C3   109.59  3.000
 GT8  H15  C2   C1   109.50  3.000
 GT8  H14  C2   C1   110.13  3.000
 GT8  C3   C2   C1   112.40  3.000
 GT8  H17  C1   H16  106.37  3.000
 GT8  H17  C1   C2   110.20  3.000
 GT8  H16  C1   C2   109.20  3.000
 GT8  H17  C1   C6   110.41  3.000
 GT8  H16  C1   C6   109.10  3.000
 GT8  C2   C1   C6   111.43  3.000
 GT8  H18  C3   C50  107.93  3.000
 GT8  H18  C3   C2   107.72  3.000
 GT8  C50  C3   C2   110.43  3.000
 GT8  H18  C3   C4   107.95  3.000
 GT8  C50  C3   C4   112.73  3.000
 GT8  C2   C3   C4   109.90  3.000
 GT8  H20  C50  H19  106.05  3.000
 GT8  H20  C50  C3   108.23  3.000
 GT8  H19  C50  C3   108.98  3.000
 GT8  H20  C50  C7   109.79  3.000
 GT8  H19  C50  C7   109.53  3.000
 GT8  C3   C50  C7   113.97  3.000
 GT8  H21  C9   C12  106.94  3.000
 GT8  H21  C9   O21  110.09  3.000
 GT8  C12  C9   O21  106.43  3.000
 GT8  H21  C9   C8   107.51  3.000
 GT8  O21  C9   C8   109.73  3.000
 GT8  C12  C9   C8   116.06  3.000
 GT8  H22  O21  C9   107.99  3.000
 GT8  O13  C12  C11  108.90  3.000
 GT8  C11  C12  C9   109.58  3.000
 GT8  O13  C12  C9   110.00  3.000
 GT8  C11  C12  C10  109.95  3.000
 GT8  C9   C12  C10  112.04  3.000
 GT8  O13  C12  C10  106.30  3.000
 GT8  H26  O13  C12  108.55  3.000
 GT8  H27  N22  C23  117.73  3.000
 GT8  H27  N22  C8   116.67  3.000
 GT8  C23  N22  C8   124.42  3.000
 GT8  O49  C23  N22  124.28  3.000
 GT8  N22  C23  C24  114.16  3.000
 GT8  O49  C23  C24  121.48  3.000
 GT8  H29  C40  H28  107.05  3.000
 GT8  H29  C40  C41  110.76  3.000
 GT8  H28  C40  C41  109.78  3.000
 GT8  H29  C40  C24  108.76  3.000
 GT8  H28  C40  C24  108.88  3.000
 GT8  C41  C40  C24  111.50  3.000
 GT8  C42  C41  C48  117.69  3.000
 GT8  C42  C41  C40  120.70  3.000
 GT8  C48  C41  C40  121.50  3.000
 GT8  H30  C48  C47  118.90  3.000
 GT8  H30  C48  C41  119.76  3.000
 GT8  C47  C48  C41  121.35  3.000
 GT8  H31  C47  C44  119.52  3.000
 GT8  H31  C47  C48  120.25  3.000
 GT8  C44  C47  C48  120.22  3.000
 GT8  C43  C44  O45  124.26  3.000
 GT8  C43  C44  C47  119.15  3.000
 GT8  O45  C44  C47  116.59  3.000
 GT8  C46  O45  C44  118.11  3.000
 GT8  H34  C46  H33  109.28  3.000
 GT8  H34  C46  H32  108.49  3.000
 GT8  H33  C46  H32  108.63  3.000
 GT8  H34  C46  O45  111.88  3.000
 GT8  H33  C46  O45  111.97  3.000
 GT8  H32  C46  O45  106.45  3.000
 GT8  H35  C43  C42  118.74  3.000
 GT8  H35  C43  C44  121.59  3.000
 GT8  C42  C43  C44  119.66  3.000
 GT8  H36  C42  C43  118.42  3.000
 GT8  H36  C42  C41  119.66  3.000
 GT8  C43  C42  C41  121.92  3.000
 GT8  H37  N25  C26  118.70  3.000
 GT8  H37  N25  C24  117.24  3.000
 GT8  C26  N25  C24  123.37  3.000
 GT8  H38  C27  N28  107.51  3.000
 GT8  H38  C27  C38  109.18  3.000
 GT8  N28  C27  C38  111.29  3.000
 GT8  H38  C27  C26  109.79  3.000
 GT8  C38  C27  C26  109.64  3.000
 GT8  N28  C27  C26  109.39  3.000
 GT8  H41  C38  H40  108.42  3.000
 GT8  H41  C38  H39  108.03  3.000
 GT8  H40  C38  H39  108.17  3.000
 GT8  H41  C38  C27  111.13  3.000
 GT8  H40  C38  C27  110.05  3.000
 GT8  H39  C38  C27  110.93  3.000
 GT8  H42  N28  C29  117.90  3.000
 GT8  H42  N28  C27  116.50  3.000
 GT8  C29  N28  C27  124.04  3.000
 GT8  C30  C29  O37  123.25  3.000
 GT8  O37  C29  N28  123.80  3.000
 GT8  C30  C29  N28  112.94  3.000
 GT8  H44  C30  H43  105.82  3.000
 GT8  H44  C30  N31  112.76  3.000
 GT8  H43  C30  N31  108.57  3.000
 GT8  H44  C30  C29  109.67  3.000
 GT8  H43  C30  C29  106.06  3.000
 GT8  N31  C30  C29  113.44  3.000
 GT8  C32  N31  C36  109.85  3.000
 GT8  C32  N31  C30  111.58  3.000
 GT8  C36  N31  C30  113.00  3.000
 GT8  H47  C36  H46  107.31  3.000
 GT8  H47  C36  C35  108.52  3.000
 GT8  H46  C36  C35  109.65  3.000
 GT8  H47  C36  N31  110.12  3.000
 GT8  H46  C36  N31  111.47  3.000
 GT8  C35  C36  N31  109.70  3.000
 GT8  H49  C35  H48  108.05  3.000
 GT8  H49  C35  O34  110.37  3.000
 GT8  H48  C35  O34  107.43  3.000
 GT8  H49  C35  C36  109.11  3.000
 GT8  H48  C35  C36  110.14  3.000
 GT8  O34  C35  C36  111.66  3.000
 GT8  C33  O34  C35  110.80  3.000
 GT8  H51  C33  H50  108.02  3.000
 GT8  H51  C33  C32  109.17  3.000
 GT8  H50  C33  C32  110.18  3.000
 GT8  H51  C33  O34  110.38  3.000
 GT8  H50  C33  O34  107.48  3.000
 GT8  C32  C33  O34  111.55  3.000
 GT8  H53  C32  H52  107.01  3.000
 GT8  H53  C32  C33  109.59  3.000
 GT8  H52  C32  C33  108.93  3.000
 GT8  H53  C32  N31  111.88  3.000
 GT8  H52  C32  N31  109.49  3.000
 GT8  C33  C32  N31  109.87  3.000
 GT8  H8   C7   H7   106.03  3.000
 GT8  H8   C7   C50  109.82  3.000
 GT8  H7   C7   C50  109.68  3.000
 GT8  H8   C7   C8   108.08  3.000
 GT8  H7   C7   C8   109.63  3.000
 GT8  C50  C7   C8   113.34  3.000
 GT8  H25  C11  H24  107.77  3.000
 GT8  H25  C11  H23  107.74  3.000
 GT8  H24  C11  H23  107.87  3.000
 GT8  H25  C11  C12  112.60  3.000
 GT8  H24  C11  C12  111.37  3.000
 GT8  H23  C11  C12  109.32  3.000
 GT8  H12  C10  H11  107.75  3.000
 GT8  H12  C10  H10  107.93  3.000
 GT8  H11  C10  H10  107.43  3.000
 GT8  H12  C10  C12  110.99  3.000
 GT8  H11  C10  C12  110.48  3.000
 GT8  H10  C10  C12  112.08  3.000
 GT8  C27  C26  O39  121.32  3.000
 GT8  O39  C26  N25  124.11  3.000
 GT8  C27  C26  N25  114.51  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
 GT8  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 GT8  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 GT8  CONST_03  C43  C44  C47  C48     0.00   0.0  0
 GT8  CONST_04  C43  C42  C41  C48     0.00   0.0  0
 GT8  CONST_05  C42  C41  C48  C47     0.00   0.0  0
 GT8  CONST_06  C42  C43  C44  C47     0.00   0.0  0
 GT8  CONST_07  C47  C48  C41  C40   180.00   0.0  0
 GT8  CONST_08  C43  C42  C41  C40   180.00   0.0  0
 GT8  CONST_09  O45  C44  C47  C48   180.00   0.0  0
 GT8  CONST_10  C42  C43  C44  O45   180.00   0.0  0
 GT8  CONST_11  H31  C47  C48  C41   180.00   0.0  0
 GT8  CONST_12  H35  C43  C42  C41   180.00   0.0  0
 GT8  CONST_13  H36  C42  C41  C48   180.00   0.0  0
 GT8  CONST_14  H30  C48  C47  C44   180.00   0.0  0
 GT8  CONST_15  C24  C23  N22  C8    180.00   0.0  0
 GT8  CONST_16  O49  C23  N22  C8      0.00   0.0  0
 GT8  CONST_17  C27  C26  N25  C24   180.00   0.0  0
 GT8  CONST_18  O39  C26  N25  C24     0.00   0.0  0
 GT8  CONST_19  C30  C29  N28  C27   180.00   0.0  0
 GT8  CONST_20  O37  C29  N28  C27     0.00   0.0  0
 GT8  CONST_21  H27  N22  C23  C24     0.00   0.0  0
 GT8  CONST_22  H37  N25  C26  O39   180.00   0.0  0
 GT8  CONST_23  H42  N28  C29  O37   180.00   0.0  0
 GT8  Var_01    C1   C6   C5   C4     54.64  30.0  1
 GT8  Var_02    C2   C1   C6   C5    -54.71  30.0  1
 GT8  Var_03    C3   C2   C1   C6     55.58  30.0  1
 GT8  Var_04    C3   C4   C5   C6    -55.25  30.0  1
 GT8  Var_05    O34  C35  C36  N31    57.40  30.0  1
 GT8  Var_06    O34  C33  C32  N31   -57.31  30.0  1
 GT8  Var_07    C33  C32  N31  C36    56.97  30.0  1
 GT8  Var_08    C32  N31  C36  C35   -56.94  30.0  1
 GT8  Var_09    C32  C33  O34  C35    57.24  30.0  1
 GT8  Var_10    C48  C41  C40  C24   -80.86  30.0  2
 GT8  Var_11    C43  C44  O45  C46     0.73  30.0  2
 GT8  Var_12    C36  N31  C30  C29   -70.53  30.0  3
 GT8  Var_13    C3   C50  C7   C8   -177.67  30.0  1
 GT8  Var_14    N31  C30  C29  N28   161.96  30.0  1
 GT8  Var_15    H32  C46  O45  C44  -179.98  30.0  3
 GT8  Var_16    H23  C11  C12  C10    65.69  30.0  3
 GT8  Var_17    H10  C10  C12  C9     67.51  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
 GT8  chir_01  C8   N22  C7   C9   negativ
 GT8  chir_02  C24  N25  C23  C40  positiv
 GT8  chir_03  C3   C2   C50  C4   negativ
 GT8  chir_04  C9   O21  C8   C12  positiv
 GT8  chir_05  C27  N28  C38  C26  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
 GT8  plan-1  C40  0.020
 GT8  plan-1  C41  0.020
 GT8  plan-1  C48  0.020
 GT8  plan-1  C47  0.020
 GT8  plan-1  C44  0.020
 GT8  plan-1  O45  0.020
 GT8  plan-1  C43  0.020
 GT8  plan-1  C42  0.020
 GT8  plan-1  H30  0.020
 GT8  plan-1  H31  0.020
 GT8  plan-1  H35  0.020
 GT8  plan-1  H36  0.020
 GT8  plan-2  C27  0.020
 GT8  plan-2  N28  0.020
 GT8  plan-2  C29  0.020
 GT8  plan-2  O37  0.020
 GT8  plan-2  C30  0.020
 GT8  plan-2  H42  0.020
 GT8  plan-3  C24  0.020
 GT8  plan-3  N25  0.020
 GT8  plan-3  O39  0.020
 GT8  plan-3  C27  0.020
 GT8  plan-3  H37  0.020
 GT8  plan-3  C26  0.020
 GT8  plan-4  C8   0.020
 GT8  plan-4  C24  0.020
 GT8  plan-4  N22  0.020
 GT8  plan-4  C23  0.020
 GT8  plan-4  O49  0.020
 GT8  plan-4  H27  0.020

