# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:53:46 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@H]3C[C@H]45
#
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
 T1R  T1R  '(1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  81  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T1R
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
 T1R  C4   C  CR16  0  -0.224  19.0577  26.5608  15.0291
 T1R  C5   C  CR6   0  -0.206  19.6706  25.4796  15.6622
 T1R  C6   C  CR16  0  -0.223  21.0295  25.5114  15.9337
 T1R  C7   C  CR16  0  -0.371  21.7858  26.6209  15.5866
 T1R  C13  C  CH1   0  -0.261  18.5230  24.1752  20.0127
 T1R  C15  C  CH3   0  -0.650  19.5110  24.6624  21.0681
 T1R  C17  C  CH1   0   0.058  15.5658  24.2379  18.1704
 T1R  C21  C  C     0   0.756  14.8926  20.7929  18.3354
 T1R  C24  C  CH1   0   0.049  14.1666  18.7123  19.2046
 T1R  C19  C  CH1   0  -0.092  15.2352  23.0059  17.3269
 T1R  C12  C  CH2   0  -0.278  18.8748  24.8358  18.6814
 T1R  C14  C  CH3   0  -0.656  18.5285  22.6557  19.9179
 T1R  C16  C  CH2   0  -0.359  16.6590  25.1372  17.5787
 T1R  C3   C  CR16  0  -0.328  19.8048  27.6649  14.6831
 T1R  C2   C  CR6   0   0.403  21.1766  27.7084  14.9609
 T1R  O39  O  O2    0  -0.456  21.8151  28.8224  14.5912
 T1R  C40  C  CH3   0  -0.440  23.2073  28.9277  14.8302
 T1R  S8   S  S     0   1.370  18.6894  24.0944  16.1487
 T1R  O9   O  OS    0  -0.645  17.6293  23.9364  15.1625
 T1R  O10  O  OS    0  -0.646  19.5840  22.9785  16.4097
 T1R  N11  N  N     0  -0.572  17.9712  24.4956  17.5799
 T1R  O18  O  OH1   0  -0.669  14.3794  24.9754  18.3493
 T1R  N20  N  NH1   0  -0.659  14.4907  22.0598  18.1292
 T1R  O22  O  O     0  -0.516  15.9586  20.3249  17.9868
 T1R  O23  O  O2    0  -0.488  13.9556  20.1085  19.0039
 T1R  C32  C  CH2   0  -0.522  14.4634  23.3147  16.0354
 T1R  C33  C  CR16  0  -0.320  12.9315  21.4966  15.2031
 T1R  C34  C  CR16  0  -0.240  12.6899  20.3281  14.4902
 T1R  C35  C  CR16  0  -0.272  13.7231  19.7031  13.8066
 T1R  C36  C  CR16  0  -0.240  14.9964  20.2595  13.8366
 T1R  C37  C  CR16  0  -0.300  15.2310  21.4285  14.5463
 T1R  C38  C  CR6   0   0.136  14.2015  22.0653  15.2390
 T1R  C25  C  CH1   0  -0.037  13.3036  18.3012  20.4072
 T1R  C26  C  CH2   0  -0.469  12.9684  16.8197  20.2848
 T1R  C27  C  CR15  0  -0.367  11.8665  16.9277  19.2404
 T1R  O28  O  O     0  -0.491  10.5830  18.7943  18.6047
 T1R  C29  C  CH2   0  -0.157  11.4050  18.5303  17.4749
 T1R  C30  C  CR15  0  -0.297  12.3885  17.4150  17.8689
 T1R  C31  C  CH2   0  -0.512  13.8426  17.8834  17.9570
 T1R  O41  O  O2    0  -0.496  12.0350  18.9386  20.4115
 T1R  C42  C  CR15  0   0.315  11.0878  18.1474  19.7194
 T1R  H1   H  HCR6  0   0.283  18.0012  26.5462  14.7962
 T1R  H2   H  HCR6  0   0.285  21.5183  24.6743  16.4133
 T1R  H3   H  HCR6  0   0.292  22.8437  26.6148  15.8094
 T1R  H4   H  HCH1  0   0.233  17.5262  24.5075  20.3206
 T1R  H5   H  HCH3  0   0.234  19.2701  24.2455  22.0463
 T1R  H6   H  HCH3  0   0.219  20.5308  24.3590  20.8206
 T1R  H7   H  HCH3  0   0.229  19.4987  25.7499  21.1593
 T1R  H8   H  HCH1  0   0.233  15.9297  23.8569  19.1329
 T1R  H9   H  HCH1  0   0.254  15.2106  18.5369  19.4763
 T1R  H10  H  HCH1  0   0.265  16.1775  22.5251  17.0661
 T1R  H11  H  HCH2  0   0.256  19.8914  24.5338  18.4226
 T1R  H12  H  HCH2  0   0.251  18.8937  25.9246  18.8022
 T1R  H13  H  HCH3  0   0.228  18.2610  22.2096  20.8767
 T1R  H14  H  HCH3  0   0.233  17.8233  22.2850  19.1744
 T1R  H15  H  HCH3  0   0.217  19.5204  22.2862  19.6469
 T1R  H16  H  HCH2  0   0.264  16.7271  26.0435  18.1892
 T1R  H17  H  HCH2  0   0.275  16.3781  25.4675  16.5782
 T1R  H18  H  HCR6  0   0.277  19.3349  28.5046  14.1874
 T1R  H19  H  HCH3  0   0.264  23.5103  29.8998  14.4506
 T1R  H20  H  HCH3  0   0.235  23.4412  28.8760  15.8962
 T1R  H21  H  HCH3  0   0.235  23.7690  28.1522  14.3042
 T1R  H22  H  HOH1  0   0.457  14.5129  25.6102  19.0606
 T1R  H23  H  HNH1  0   0.393  13.5586  22.3173  18.4163
 T1R  H24  H  HCH2  0   0.259  15.0343  24.0252  15.4365
 T1R  H25  H  HCH2  0   0.251  13.5151  23.7961  16.2813
 T1R  H26  H  HCR6  0   0.245  12.1181  21.9749  15.7365
 T1R  H27  H  HCR6  0   0.251  11.6935  19.9047  14.4724
 T1R  H28  H  HCR6  0   0.250  13.5384  18.7918  13.2527
 T1R  H29  H  HCR6  0   0.249  15.8095  19.7818  13.3045
 T1R  H30  H  HCR6  0   0.250  16.2266  21.8547  14.5625
 T1R  H31  H  HCH1  0   0.252  13.8108  18.5697  21.3362
 T1R  H32  H  HCH2  0   0.264  12.5818  16.4261  21.2266
 T1R  H33  H  HCH2  0   0.260  13.8144  16.1997  19.9875
 T1R  H34  H  HCR5  0   0.269  11.2412  16.0398  19.1537
 T1R  H35  H  HCH2  0   0.225  11.9299  19.4378  17.1640
 T1R  H36  H  HCH2  0   0.221  10.7588  18.2284  16.6473
 T1R  H37  H  HCR5  0   0.268  12.3405  16.6069  17.1380
 T1R  H38  H  HCH2  0   0.253  14.4852  17.0007  17.9788
 T1R  H39  H  HCH2  0   0.261  14.1223  18.4199  17.0477
 T1R  H40  H  HCR5  0   0.232  10.2480  17.9405  20.3886

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
 T1R  C36  C35  aromatic  1.390  0.020  1.390
 T1R  C36  C37  aromatic  1.388  0.020  1.388
 T1R  C35  C34  aromatic  1.388  0.020  1.388
 T1R  C37  C38  aromatic  1.395  0.020  1.395
 T1R  C34  C33  aromatic  1.390  0.020  1.390
 T1R  C3   C2   aromatic  1.400  0.020  1.400
 T1R  C3   C4   aromatic  1.377  0.020  1.377
 T1R  O39  C2   single    1.336  0.020  1.336
 T1R  O39  C40  single    1.416  0.020  1.416
 T1R  C2   C7   aromatic  1.395  0.020  1.395
 T1R  C4   C5   aromatic  1.395  0.020  1.395
 T1R  C33  C38  aromatic  1.392  0.020  1.392
 T1R  C38  C32  single    1.505  0.020  1.505
 T1R  O9   S8   double    1.456  0.020  1.456
 T1R  C7   C6   aromatic  1.387  0.020  1.387
 T1R  C5   C6   aromatic  1.386  0.020  1.386
 T1R  C5   S8   single    1.766  0.020  1.766
 T1R  C32  C19  single    1.536  0.020  1.536
 T1R  S8   O10  double    1.454  0.020  1.454
 T1R  S8   N11  single    1.651  0.020  1.651
 T1R  C19  N20  single    1.447  0.020  1.447
 T1R  C19  C17  single    1.529  0.020  1.529
 T1R  C29  C30  single    1.538  0.020  1.538
 T1R  C29  O28  single    1.422  0.020  1.422
 T1R  N11  C16  single    1.461  0.020  1.461
 T1R  N11  C12  single    1.465  0.020  1.465
 T1R  C16  C17  single    1.534  0.020  1.534
 T1R  N20  C21  single    1.345  0.020  1.345
 T1R  C30  C31  single    1.530  0.020  1.530
 T1R  C30  C27  single    1.546  0.020  1.546
 T1R  C17  O18  single    1.408  0.020  1.408
 T1R  C31  C24  single    1.532  0.020  1.532
 T1R  O22  C21  double    1.215  0.020  1.215
 T1R  C21  O23  single    1.339  0.020  1.339
 T1R  O28  C42  single    1.384  0.020  1.384
 T1R  C12  C13  single    1.527  0.020  1.527
 T1R  O23  C24  single    1.426  0.020  1.426
 T1R  C27  C42  single    1.524  0.020  1.524
 T1R  C27  C26  single    1.522  0.020  1.522
 T1R  C24  C25  single    1.536  0.020  1.536
 T1R  C42  O41  single    1.415  0.020  1.415
 T1R  C14  C13  single    1.522  0.020  1.522
 T1R  C13  C15  single    1.526  0.020  1.526
 T1R  O41  C25  single    1.420  0.020  1.420
 T1R  C26  C25  single    1.524  0.020  1.524
 T1R  C4   H1   single    0.930  0.020  1.080
 T1R  C6   H2   single    0.930  0.020  1.080
 T1R  C7   H3   single    0.930  0.020  1.080
 T1R  C13  H4   single    0.970  0.020  1.090
 T1R  C15  H5   single    0.970  0.020  1.090
 T1R  C15  H6   single    0.970  0.020  1.090
 T1R  C15  H7   single    0.970  0.020  1.090
 T1R  C17  H8   single    0.970  0.020  1.090
 T1R  C24  H9   single    0.970  0.020  1.090
 T1R  C19  H10  single    0.970  0.020  1.090
 T1R  C12  H11  single    0.970  0.020  1.090
 T1R  C12  H12  single    0.970  0.020  1.090
 T1R  C14  H13  single    0.970  0.020  1.090
 T1R  C14  H14  single    0.970  0.020  1.090
 T1R  C14  H15  single    0.970  0.020  1.090
 T1R  C16  H16  single    0.970  0.020  1.090
 T1R  C16  H17  single    0.970  0.020  1.090
 T1R  C3   H18  single    0.930  0.020  1.080
 T1R  C40  H19  single    0.970  0.020  1.090
 T1R  C40  H20  single    0.970  0.020  1.090
 T1R  C40  H21  single    0.970  0.020  1.090
 T1R  O18  H22  single    0.850  0.020  0.980
 T1R  N20  H23  single    0.860  0.020  1.020
 T1R  C32  H24  single    0.970  0.020  1.090
 T1R  C32  H25  single    0.970  0.020  1.090
 T1R  C33  H26  single    0.930  0.020  1.080
 T1R  C34  H27  single    0.930  0.020  1.080
 T1R  C35  H28  single    0.930  0.020  1.080
 T1R  C36  H29  single    0.930  0.020  1.080
 T1R  C37  H30  single    0.930  0.020  1.080
 T1R  C25  H31  single    0.970  0.020  1.090
 T1R  C26  H32  single    0.970  0.020  1.090
 T1R  C26  H33  single    0.970  0.020  1.090
 T1R  C27  H34  single    0.970  0.020  1.090
 T1R  C29  H35  single    0.970  0.020  1.090
 T1R  C29  H36  single    0.970  0.020  1.090
 T1R  C30  H37  single    0.970  0.020  1.090
 T1R  C31  H38  single    0.970  0.020  1.090
 T1R  C31  H39  single    0.970  0.020  1.090
 T1R  C42  H40  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
 T1R  H1   C4   C3   119.11  3.000
 T1R  H1   C4   C5   121.08  3.000
 T1R  C3   C4   C5   119.81  3.000
 T1R  S8   C5   C6   120.58  3.000
 T1R  S8   C5   C4   119.27  3.000
 T1R  C6   C5   C4   120.12  3.000
 T1R  H2   C6   C7   118.93  3.000
 T1R  H2   C6   C5   120.81  3.000
 T1R  C7   C6   C5   120.27  3.000
 T1R  H3   C7   C2   121.62  3.000
 T1R  H3   C7   C6   118.53  3.000
 T1R  C2   C7   C6   119.85  3.000
 T1R  H4   C13  C14  108.89  3.000
 T1R  H4   C13  C12  108.88  3.000
 T1R  C14  C13  C12  112.12  3.000
 T1R  H4   C13  C15  107.34  3.000
 T1R  C14  C13  C15  111.07  3.000
 T1R  C12  C13  C15  108.40  3.000
 T1R  H7   C15  H6   107.83  3.000
 T1R  H7   C15  H5   107.68  3.000
 T1R  H6   C15  H5   107.66  3.000
 T1R  H7   C15  C13  111.64  3.000
 T1R  H6   C15  C13  111.04  3.000
 T1R  H5   C15  C13  110.82  3.000
 T1R  H8   C17  O18  110.47  3.000
 T1R  H8   C17  C16  107.79  3.000
 T1R  O18  C17  C16  110.02  3.000
 T1R  H8   C17  C19  106.01  3.000
 T1R  O18  C17  C19  108.05  3.000
 T1R  C16  C17  C19  114.43  3.000
 T1R  O23  C21  O22  124.07  3.000
 T1R  O23  C21  N20  110.41  3.000
 T1R  O22  C21  N20  125.51  3.000
 T1R  H9   C24  C31  108.51  3.000
 T1R  H9   C24  C25  107.40  3.000
 T1R  C31  C24  C25  111.95  3.000
 T1R  H9   C24  O23  109.47  3.000
 T1R  C25  C24  O23  106.80  3.000
 T1R  C31  C24  O23  112.56  3.000
 T1R  H10  C19  C32  108.79  3.000
 T1R  H10  C19  N20  106.81  3.000
 T1R  C32  C19  N20  109.83  3.000
 T1R  H10  C19  C17  107.49  3.000
 T1R  N20  C19  C17  109.40  3.000
 T1R  C32  C19  C17  114.23  3.000
 T1R  H12  C12  H11  106.56  3.000
 T1R  H12  C12  N11  108.92  3.000
 T1R  H11  C12  N11  109.39  3.000
 T1R  H12  C12  C13  109.74  3.000
 T1R  H11  C12  C13  107.55  3.000
 T1R  N11  C12  C13  114.39  3.000
 T1R  H15  C14  H14  107.65  3.000
 T1R  H15  C14  H13  107.60  3.000
 T1R  H14  C14  H13  107.57  3.000
 T1R  H15  C14  C13  110.87  3.000
 T1R  H14  C14  C13  112.31  3.000
 T1R  H13  C14  C13  110.64  3.000
 T1R  H17  C16  H16  106.08  3.000
 T1R  H17  C16  N11  111.42  3.000
 T1R  H16  C16  N11  107.89  3.000
 T1R  H17  C16  C17  110.36  3.000
 T1R  H16  C16  C17  108.33  3.000
 T1R  N11  C16  C17  112.47  3.000
 T1R  H18  C3   C2   119.47  3.000
 T1R  H18  C3   C4   120.10  3.000
 T1R  C2   C3   C4   120.43  3.000
 T1R  O39  C2   C3   116.05  3.000
 T1R  O39  C2   C7   124.43  3.000
 T1R  C3   C2   C7   119.51  3.000
 T1R  C40  O39  C2   119.01  3.000
 T1R  H21  C40  H20  109.03  3.000
 T1R  H21  C40  H19  108.87  3.000
 T1R  H20  C40  H19  108.87  3.000
 T1R  H21  C40  O39  111.80  3.000
 T1R  H20  C40  O39  111.81  3.000
 T1R  H19  C40  O39  106.35  3.000
 T1R  N11  S8   O10  107.38  3.000
 T1R  N11  S8   O9   107.26  3.000
 T1R  O10  S8   O9   119.09  3.000
 T1R  N11  S8   C5   106.85  3.000
 T1R  O10  S8   C5   108.04  3.000
 T1R  O9   S8   C5   107.64  3.000
 T1R  S8   N11  C16  119.79  3.000
 T1R  C16  N11  C12  116.93  3.000
 T1R  S8   N11  C12  116.10  3.000
 T1R  H22  O18  C17  108.81  3.000
 T1R  H23  N20  C19  117.80  3.000
 T1R  H23  N20  C21  118.23  3.000
 T1R  C19  N20  C21  123.17  3.000
 T1R  C24  O23  C21  117.84  3.000
 T1R  H25  C32  H24  106.93  3.000
 T1R  H25  C32  C38  109.53  3.000
 T1R  H24  C32  C38  109.96  3.000
 T1R  H25  C32  C19  109.62  3.000
 T1R  H24  C32  C19  109.25  3.000
 T1R  C38  C32  C19  111.44  3.000
 T1R  H26  C33  C38  119.45  3.000
 T1R  H26  C33  C34  119.53  3.000
 T1R  C38  C33  C34  121.02  3.000
 T1R  H27  C34  C35  120.07  3.000
 T1R  H27  C34  C33  119.81  3.000
 T1R  C35  C34  C33  120.12  3.000
 T1R  H28  C35  C36  120.29  3.000
 T1R  H28  C35  C34  120.29  3.000
 T1R  C36  C35  C34  119.42  3.000
 T1R  H29  C36  C37  119.74  3.000
 T1R  H29  C36  C35  120.05  3.000
 T1R  C37  C36  C35  120.21  3.000
 T1R  H30  C37  C38  119.43  3.000
 T1R  H30  C37  C36  119.64  3.000
 T1R  C38  C37  C36  120.93  3.000
 T1R  C37  C38  C33  118.30  3.000
 T1R  C33  C38  C32  120.78  3.000
 T1R  C37  C38  C32  120.90  3.000
 T1R  H31  C25  O41  107.58  3.000
 T1R  H31  C25  C26  114.18  3.000
 T1R  O41  C25  C26  103.89  3.000
 T1R  H31  C25  C24  109.84  3.000
 T1R  C26  C25  C24  108.71  3.000
 T1R  O41  C25  C24  112.59  3.000
 T1R  H33  C26  H32  107.76  3.000
 T1R  H33  C26  C27  114.52  3.000
 T1R  H32  C26  C27  111.18  3.000
 T1R  H33  C26  C25  113.84  3.000
 T1R  H32  C26  C25  111.06  3.000
 T1R  C27  C26  C25   98.36  3.000
 T1R  H34  C27  C42  112.58  3.000
 T1R  H34  C27  C30  112.34  3.000
 T1R  C42  C27  C30  101.48  3.000
 T1R  H34  C27  C26  114.35  3.000
 T1R  C42  C27  C26  102.18  3.000
 T1R  C30  C27  C26  112.74  3.000
 T1R  C42  O28  C29  110.02  3.000
 T1R  H36  C29  H35  107.33  3.000
 T1R  H36  C29  C30  111.83  3.000
 T1R  H35  C29  C30  111.56  3.000
 T1R  H36  C29  O28  108.14  3.000
 T1R  H35  C29  O28  110.45  3.000
 T1R  C30  C29  O28  107.50  3.000
 T1R  H37  C30  C31  107.89  3.000
 T1R  H37  C30  C29  109.72  3.000
 T1R  C31  C30  C29  113.60  3.000
 T1R  H37  C30  C27  110.24  3.000
 T1R  C31  C30  C27  111.48  3.000
 T1R  C29  C30  C27  103.87  3.000
 T1R  H39  C31  H38  105.25  3.000
 T1R  H39  C31  C30  110.23  3.000
 T1R  H38  C31  C30  108.23  3.000
 T1R  H39  C31  C24  110.97  3.000
 T1R  H38  C31  C24  107.26  3.000
 T1R  C30  C31  C24  114.42  3.000
 T1R  C42  O41  C25  110.22  3.000
 T1R  H40  C42  O41  108.70  3.000
 T1R  H40  C42  O28  107.53  3.000
 T1R  O41  C42  O28  112.13  3.000
 T1R  H40  C42  C27  115.67  3.000
 T1R  O41  C42  C27  105.02  3.000
 T1R  O28  C42  C27  107.89  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
 T1R  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 T1R  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 T1R  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 T1R  CONST_04  C2   C7   C6   C5      0.00   0.0  0
 T1R  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 T1R  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 T1R  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 T1R  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 T1R  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 T1R  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 T1R  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 T1R  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 T1R  CONST_13  O39  C2   C3   C4    180.00   0.0  0
 T1R  CONST_14  O39  C2   C7   C6    180.00   0.0  0
 T1R  CONST_15  S8   C5   C6   C7    180.00   0.0  0
 T1R  CONST_16  S8   C5   C4   C3    180.00   0.0  0
 T1R  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 T1R  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 T1R  CONST_19  H2   C6   C5   C4    180.00   0.0  0
 T1R  CONST_20  H18  C3   C4   C5    180.00   0.0  0
 T1R  CONST_21  H3   C7   C6   C5    180.00   0.0  0
 T1R  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 T1R  CONST_23  H28  C35  C34  C33   180.00   0.0  0
 T1R  CONST_24  H30  C37  C38  C33   180.00   0.0  0
 T1R  CONST_25  H29  C36  C35  C34   180.00   0.0  0
 T1R  CONST_26  H26  C33  C34  C35   180.00   0.0  0
 T1R  CONST_27  H27  C34  C35  C36   180.00   0.0  0
 T1R  Var_01    H35  C29  O28  C42  -111.46  30.0  1
 T1R  Var_02    O9   S8   C5   C4     33.75  30.0  2
 T1R  Var_03    C37  C38  C32  C19   -73.05  30.0  3
 T1R  Var_04    C16  N11  S8   C5     90.71  30.0  3
 T1R  Var_05    N20  C21  O23  C24   174.54  30.0  1
 T1R  Var_06    H19  C40  O39  C2    179.77  30.0  3
 T1R  Var_07    S8   N11  C12  C13  -134.10  30.0  2
 T1R  Var_08    N11  C12  C13  C15  -177.82  30.0  2
 T1R  Var_09    H13  C14  C13  C15    59.34  30.0  3
 T1R  Var_10    H5   C15  C13  C12   177.67  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
 T1R  chir_01  C17  C19  C16  O18  negativ
 T1R  chir_02  C24  C31  O23  C25  negativ
 T1R  chir_03  C19  N20  C32  C17  negativ
 T1R  chir_04  C25  O41  C24  C26  positiv
 T1R  chir_05  C27  C26  C42  C30  negativ
 T1R  chir_06  C30  C27  C31  C29  positiv
 T1R  chir_07  C42  O28  O41  C27  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
 T1R  plan-1  C4   0.020
 T1R  plan-1  C5   0.020
 T1R  plan-1  C6   0.020
 T1R  plan-1  C7   0.020
 T1R  plan-1  C3   0.020
 T1R  plan-1  C2   0.020
 T1R  plan-1  O39  0.020
 T1R  plan-1  S8   0.020
 T1R  plan-1  H1   0.020
 T1R  plan-1  H2   0.020
 T1R  plan-1  H3   0.020
 T1R  plan-1  H18  0.020
 T1R  plan-2  C32  0.020
 T1R  plan-2  C33  0.020
 T1R  plan-2  C34  0.020
 T1R  plan-2  C35  0.020
 T1R  plan-2  C36  0.020
 T1R  plan-2  C37  0.020
 T1R  plan-2  C38  0.020
 T1R  plan-2  H26  0.020
 T1R  plan-2  H27  0.020
 T1R  plan-2  H28  0.020
 T1R  plan-2  H29  0.020
 T1R  plan-2  H30  0.020
 T1R  plan-3  C21  0.020
 T1R  plan-3  N20  0.020
 T1R  plan-3  O22  0.020
 T1R  plan-3  O23  0.020

