# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 07:44:16 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
#
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
 T2R  T2R  '(1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  90  46  .  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_T2R
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
 T2R  C53  C  CR5   0   0.722  22.6430  28.5875  15.6031
 T2R  N54  N  NH1   0  -0.675  23.7399  29.2969  15.8321
 T2R  C55  C  CH1   0  -0.109  24.8590  28.8863  16.6765
 T2R  C56  C  CH3   0  -0.668  26.0871  29.6831  16.2656
 T2R  C57  C  CH3   0  -0.647  24.5401  29.0668  18.1560
 T2R  O51  O  O     0  -0.460  22.6204  27.3097  16.0447
 T2R  N52  N  N     0  -0.512  21.5706  28.9776  14.9704
 T2R  C2   C  CR56  0   0.190  20.7593  27.8739  14.9805
 T2R  C3   C  CR56  0   0.363  21.4062  26.8316  15.6495
 T2R  C4   C  CR16  0  -0.333  20.8841  25.5798  15.8343
 T2R  C5   C  CR6   0  -0.212  19.6038  25.3896  15.3032
 T2R  C6   C  CR16  0  -0.247  18.9240  26.4037  14.6247
 T2R  C7   C  CR16  0  -0.327  19.4923  27.6579  14.4539
 T2R  S8   S  S     0   1.363  18.8003  23.8353  15.5553
 T2R  O9   O  OS    0  -0.644  17.7815  23.6927  14.5260
 T2R  O10  O  OS    0  -0.645  19.8246  22.8118  15.6852
 T2R  N11  N  N     0  -0.562  18.0126  23.9264  17.0092
 T2R  C12  C  CH2   0  -0.284  18.8623  23.9820  18.2048
 T2R  C13  C  CH1   0  -0.265  18.2976  23.2046  19.3931
 T2R  C14  C  CH3   0  -0.656  18.1116  21.7293  19.0645
 T2R  C15  C  CH3   0  -0.648  19.2339  23.3893  20.5826
 T2R  C16  C  CH2   0  -0.366  16.7914  24.7346  17.0656
 T2R  C17  C  CH1   0   0.051  15.5566  23.9163  17.4625
 T2R  O18  O  OH1   0  -0.668  14.4730  24.7762  17.7294
 T2R  C19  C  CH1   0  -0.084  15.1021  22.9035  16.4101
 T2R  N20  N  NH1   0  -0.660  14.2043  21.9561  17.0325
 T2R  C21  C  C     0   0.756  14.4152  20.6287  17.0403
 T2R  O22  O  O     0  -0.516  15.3729  20.0633  16.5506
 T2R  O23  O  O2    0  -0.489  13.4155  20.0015  17.6738
 T2R  C32  C  CH2   0  -0.523  14.4396  23.5420  15.1790
 T2R  C33  C  CR16  0  -0.309  12.7308  22.0029  14.1547
 T2R  C34  C  CR16  0  -0.242  12.3555  21.0191  13.2487
 T2R  C35  C  CR16  0  -0.271  13.2802  20.5187  12.3420
 T2R  C36  C  CR16  0  -0.239  14.5795  21.0099  12.3494
 T2R  C37  C  CR16  0  -0.310  14.9496  21.9919  13.2579
 T2R  C38  C  CR6   0   0.139  14.0304  22.5038  14.1718
 T2R  C24  C  CH1   0   0.049  13.5595  18.6068  17.9340
 T2R  C25  C  CH2   0  -0.515  14.5194  18.3164  19.0925
 T2R  C26  C  CR15  0  -0.371  12.4971  17.5630  20.4343
 T2R  C27  C  CH2   0  -0.467  12.2569  16.8418  19.1151
 T2R  O28  O  O     0  -0.492  12.0999  19.8171  20.9914
 T2R  C29  C  CR15  0   0.317  11.5245  18.7349  20.3448
 T2R  O30  O  O2    0  -0.495  11.3545  18.9687  18.9613
 T2R  C31  C  CH1   0  -0.039  12.1478  18.0628  18.2107
 T2R  C41  C  CR15  0  -0.296  13.8604  18.2907  20.4731
 T2R  C42  C  CH2   0  -0.149  13.5152  19.6844  21.0189
 T2R  H1   H  HNH1  0   0.411  23.6859  30.2678  15.5608
 T2R  H2   H  HCH1  0   0.256  25.0547  27.8309  16.4778
 T2R  H3   H  HCH3  0   0.244  26.9450  29.3763  16.8622
 T2R  H4   H  HCH3  0   0.244  26.3302  29.5270  15.2148
 T2R  H5   H  HCH3  0   0.231  25.9338  30.7519  16.4292
 T2R  H6   H  HCH3  0   0.236  23.6640  28.4898  18.4524
 T2R  H7   H  HCH3  0   0.235  25.3805  28.7334  18.7655
 T2R  H8   H  HCH3  0   0.227  24.3517  30.1169  18.3845
 T2R  H9   H  HCR6  0   0.301  21.4275  24.7972  16.3466
 T2R  H10  H  HCR6  0   0.283  17.9435  26.2145  14.2098
 T2R  H11  H  HCR6  0   0.270  18.9645  28.4358  13.9195
 T2R  H12  H  HCH2  0   0.261  19.8388  23.5572  17.9712
 T2R  H13  H  HCH2  0   0.247  19.0226  25.0289  18.4887
 T2R  H14  H  HCH1  0   0.234  17.3311  23.6355  19.6725
 T2R  H15  H  HCH3  0   0.229  17.7124  21.1889  19.9239
 T2R  H16  H  HCH3  0   0.233  17.4272  21.5722  18.2307
 T2R  H17  H  HCH3  0   0.220  19.0669  21.2704  18.7988
 T2R  H18  H  HCH3  0   0.235  18.8432  22.8813  21.4646
 T2R  H19  H  HCH3  0   0.219  20.2232  22.9762  20.3727
 T2R  H20  H  HCH3  0   0.230  19.3590  24.4435  20.8347
 T2R  H21  H  HCH2  0   0.267  16.9402  25.5188  17.8146
 T2R  H22  H  HCH2  0   0.275  16.6082  25.2493  16.1216
 T2R  H23  H  HCH1  0   0.236  15.8100  23.3345  18.3562
 T2R  H24  H  HOH1  0   0.457  14.6491  25.2538  18.5464
 T2R  H25  H  HCH1  0   0.268  15.9822  22.3472  16.0884
 T2R  H26  H  HNH1  0   0.393  13.3605  22.3118  17.4557
 T2R  H27  H  HCH2  0   0.256  15.1335  24.2493  14.7219
 T2R  H28  H  HCH2  0   0.251  13.5627  24.1113  15.4919
 T2R  H30  H  HCR6  0   0.249  11.3394  20.6450  13.2498
 T2R  H31  H  HCR6  0   0.249  12.9901  19.7538  11.6332
 T2R  H32  H  HCR6  0   0.248  15.3075  20.6279  11.6446
 T2R  H33  H  HCR6  0   0.253  15.9654  22.3674  13.2594
 T2R  H34  H  HCH1  0   0.253  13.9342  18.1048  17.0383
 T2R  H35  H  HCH2  0   0.254  14.9616  17.3361  18.9042
 T2R  H36  H  HCH2  0   0.264  15.3605  19.0129  19.0911
 T2R  H37  H  HCR5  0   0.270  12.3311  16.9485  21.3186
 T2R  H38  H  HCH2  0   0.264  11.3189  16.2838  19.1341
 T2R  H39  H  HCH2  0   0.259  13.0488  16.1485  18.8314
 T2R  H40  H  HCR5  0   0.232  10.5406  18.5685  20.7923
 T2R  H41  H  HCH1  0   0.253  11.6312  17.8756  17.2672
 T2R  H42  H  HCR5  0   0.268  14.5417  17.7871  21.1598
 T2R  H43  H  HCH2  0   0.220  13.8479  19.8058  22.0528
 T2R  H44  H  HCH2  0   0.219  13.9829  20.4787  20.4295
 T2R  H29  H  HCR6  0   0.243  12.0012  22.3907  14.8560

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
 T2R  C36  C35  aromatic  1.389  0.020  1.389
 T2R  C36  C37  aromatic  1.388  0.020  1.388
 T2R  C35  C34  aromatic  1.388  0.020  1.388
 T2R  C37  C38  aromatic  1.394  0.020  1.394
 T2R  C34  C33  aromatic  1.389  0.020  1.389
 T2R  C7   C6   aromatic  1.388  0.020  1.388
 T2R  C7   C2   aromatic  1.389  0.020  1.389
 T2R  C38  C33  aromatic  1.393  0.020  1.393
 T2R  C38  C32  single    1.503  0.020  1.503
 T2R  C6   C5   aromatic  1.397  0.020  1.397
 T2R  N52  C2   aromatic  1.370  0.020  1.370
 T2R  N52  C53  aromatic  1.305  0.020  1.305
 T2R  O9   S8   double    1.455  0.020  1.455
 T2R  C2   C3   aromatic  1.397  0.020  1.397
 T2R  C53  N54  single    1.326  0.020  1.326
 T2R  C53  O51  aromatic  1.352  0.020  1.352
 T2R  C56  C55  single    1.521  0.020  1.521
 T2R  N54  C55  single    1.461  0.020  1.461
 T2R  C5   C4   aromatic  1.399  0.020  1.399
 T2R  C5   S8   single    1.768  0.020  1.768
 T2R  C3   C4   aromatic  1.369  0.020  1.369
 T2R  C3   O51  aromatic  1.363  0.020  1.363
 T2R  C32  C19  single    1.537  0.020  1.537
 T2R  S8   O10  double    1.454  0.020  1.454
 T2R  S8   N11  single    1.656  0.020  1.656
 T2R  C55  C57  single    1.524  0.020  1.524
 T2R  C19  N20  single    1.446  0.020  1.446
 T2R  C19  C17  single    1.530  0.020  1.530
 T2R  O22  C21  double    1.215  0.020  1.215
 T2R  N11  C16  single    1.465  0.020  1.465
 T2R  N11  C12  single    1.468  0.020  1.468
 T2R  C16  C17  single    1.534  0.020  1.534
 T2R  C31  C24  single    1.538  0.020  1.538
 T2R  C31  C27  single    1.523  0.020  1.523
 T2R  C31  O30  single    1.419  0.020  1.419
 T2R  C24  O23  single    1.426  0.020  1.426
 T2R  C24  C25  single    1.532  0.020  1.532
 T2R  C21  N20  single    1.344  0.020  1.344
 T2R  C21  O23  single    1.339  0.020  1.339
 T2R  C27  C26  single    1.523  0.020  1.523
 T2R  C17  O18  single    1.409  0.020  1.409
 T2R  C12  C13  single    1.528  0.020  1.528
 T2R  O30  C29  single    1.413  0.020  1.413
 T2R  C25  C41  single    1.530  0.020  1.530
 T2R  C26  C29  single    1.526  0.020  1.526
 T2R  C26  C41  single    1.546  0.020  1.546
 T2R  C29  O28  single    1.386  0.020  1.386
 T2R  C14  C13  single    1.523  0.020  1.523
 T2R  C41  C42  single    1.536  0.020  1.536
 T2R  C13  C15  single    1.525  0.020  1.525
 T2R  C42  O28  single    1.422  0.020  1.422
 T2R  N54  H1   single    0.860  0.020  1.020
 T2R  C55  H2   single    0.970  0.020  1.090
 T2R  C56  H3   single    0.970  0.020  1.090
 T2R  C56  H4   single    0.970  0.020  1.090
 T2R  C56  H5   single    0.970  0.020  1.090
 T2R  C57  H6   single    0.970  0.020  1.090
 T2R  C57  H7   single    0.970  0.020  1.090
 T2R  C57  H8   single    0.970  0.020  1.090
 T2R  C4   H9   single    0.930  0.020  1.080
 T2R  C6   H10  single    0.930  0.020  1.080
 T2R  C7   H11  single    0.930  0.020  1.080
 T2R  C12  H12  single    0.970  0.020  1.090
 T2R  C12  H13  single    0.970  0.020  1.090
 T2R  C13  H14  single    0.970  0.020  1.090
 T2R  C14  H15  single    0.970  0.020  1.090
 T2R  C14  H16  single    0.970  0.020  1.090
 T2R  C14  H17  single    0.970  0.020  1.090
 T2R  C15  H18  single    0.970  0.020  1.090
 T2R  C15  H19  single    0.970  0.020  1.090
 T2R  C15  H20  single    0.970  0.020  1.090
 T2R  C16  H21  single    0.970  0.020  1.090
 T2R  C16  H22  single    0.970  0.020  1.090
 T2R  C17  H23  single    0.970  0.020  1.090
 T2R  O18  H24  single    0.850  0.020  0.980
 T2R  C19  H25  single    0.970  0.020  1.090
 T2R  N20  H26  single    0.860  0.020  1.020
 T2R  C32  H27  single    0.970  0.020  1.090
 T2R  C32  H28  single    0.970  0.020  1.090
 T2R  C33  H29  single    0.930  0.020  1.080
 T2R  C34  H30  single    0.930  0.020  1.080
 T2R  C35  H31  single    0.930  0.020  1.080
 T2R  C36  H32  single    0.930  0.020  1.080
 T2R  C37  H33  single    0.930  0.020  1.080
 T2R  C24  H34  single    0.970  0.020  1.090
 T2R  C25  H35  single    0.970  0.020  1.090
 T2R  C25  H36  single    0.970  0.020  1.090
 T2R  C26  H37  single    0.970  0.020  1.090
 T2R  C27  H38  single    0.970  0.020  1.090
 T2R  C27  H39  single    0.970  0.020  1.090
 T2R  C29  H40  single    0.970  0.020  1.090
 T2R  C31  H41  single    0.970  0.020  1.090
 T2R  C41  H42  single    0.970  0.020  1.090
 T2R  C42  H43  single    0.970  0.020  1.090
 T2R  C42  H44  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
 T2R  N52  C53  O51  115.28  3.000
 T2R  O51  C53  N54  117.58  3.000
 T2R  N52  C53  N54  127.13  3.000
 T2R  H1   N54  C55  117.82  3.000
 T2R  H1   N54  C53  115.07  3.000
 T2R  C55  N54  C53  125.67  3.000
 T2R  H2   C55  C57  109.19  3.000
 T2R  H2   C55  C56  108.22  3.000
 T2R  C57  C55  C56  111.67  3.000
 T2R  H2   C55  N54  107.69  3.000
 T2R  C57  C55  N54  111.57  3.000
 T2R  C56  C55  N54  108.37  3.000
 T2R  H5   C56  H4   108.42  3.000
 T2R  H5   C56  H3   107.71  3.000
 T2R  H4   C56  H3   108.19  3.000
 T2R  H5   C56  C55  111.04  3.000
 T2R  H4   C56  C55  111.45  3.000
 T2R  H3   C56  C55  109.91  3.000
 T2R  H8   C57  H7   108.08  3.000
 T2R  H8   C57  H6   108.28  3.000
 T2R  H7   C57  H6   107.79  3.000
 T2R  H8   C57  C55  110.69  3.000
 T2R  H7   C57  C55  110.19  3.000
 T2R  H6   C57  C55  111.68  3.000
 T2R  C3   O51  C53  104.57  3.000
 T2R  C2   N52  C53  104.03  3.000
 T2R  C7   C2   C3   119.20  3.000
 T2R  C3   C2   N52  109.29  3.000
 T2R  C7   C2   N52  131.51  3.000
 T2R  C4   C3   C2   124.77  3.000
 T2R  C4   C3   O51  128.40  3.000
 T2R  C2   C3   O51  106.83  3.000
 T2R  H9   C4   C5   122.76  3.000
 T2R  H9   C4   C3   122.27  3.000
 T2R  C5   C4   C3   114.97  3.000
 T2R  S8   C5   C6   119.10  3.000
 T2R  S8   C5   C4   118.77  3.000
 T2R  C6   C5   C4   122.08  3.000
 T2R  H10  C6   C7   118.84  3.000
 T2R  H10  C6   C5   120.04  3.000
 T2R  C7   C6   C5   121.11  3.000
 T2R  H11  C7   C6   120.74  3.000
 T2R  H11  C7   C2   121.38  3.000
 T2R  C6   C7   C2   117.88  3.000
 T2R  N11  S8   O10  107.18  3.000
 T2R  N11  S8   O9   107.06  3.000
 T2R  O10  S8   O9   119.18  3.000
 T2R  N11  S8   C5   107.04  3.000
 T2R  O10  S8   C5   108.15  3.000
 T2R  O9   S8   C5   107.67  3.000
 T2R  C16  N11  C12  115.48  3.000
 T2R  C12  N11  S8   116.22  3.000
 T2R  C16  N11  S8   117.42  3.000
 T2R  H13  C12  H12  107.25  3.000
 T2R  H13  C12  C13  109.78  3.000
 T2R  H12  C12  C13  107.42  3.000
 T2R  H13  C12  N11  109.37  3.000
 T2R  H12  C12  N11  109.22  3.000
 T2R  C13  C12  N11  113.59  3.000
 T2R  H14  C13  C15  107.18  3.000
 T2R  H14  C13  C14  109.19  3.000
 T2R  C15  C13  C14  111.14  3.000
 T2R  H14  C13  C12  108.94  3.000
 T2R  C15  C13  C12  108.54  3.000
 T2R  C14  C13  C12  111.72  3.000
 T2R  H17  C14  H16  107.60  3.000
 T2R  H17  C14  H15  107.67  3.000
 T2R  H16  C14  H15  107.54  3.000
 T2R  H17  C14  C13  110.65  3.000
 T2R  H16  C14  C13  112.42  3.000
 T2R  H15  C14  C13  110.77  3.000
 T2R  H20  C15  H19  107.82  3.000
 T2R  H20  C15  H18  107.71  3.000
 T2R  H19  C15  H18  107.69  3.000
 T2R  H20  C15  C13  111.57  3.000
 T2R  H19  C15  C13  111.12  3.000
 T2R  H18  C15  C13  110.76  3.000
 T2R  H22  C16  H21  106.08  3.000
 T2R  H22  C16  C17  109.91  3.000
 T2R  H21  C16  C17  108.34  3.000
 T2R  H22  C16  N11  111.52  3.000
 T2R  H21  C16  N11  107.95  3.000
 T2R  C17  C16  N11  112.74  3.000
 T2R  H23  C17  C19  106.16  3.000
 T2R  H23  C17  O18  110.32  3.000
 T2R  C19  C17  O18  107.81  3.000
 T2R  H23  C17  C16  107.94  3.000
 T2R  O18  C17  C16  110.04  3.000
 T2R  C19  C17  C16  114.49  3.000
 T2R  H24  O18  C17  108.84  3.000
 T2R  H25  C19  C32  108.89  3.000
 T2R  H25  C19  N20  107.10  3.000
 T2R  C32  C19  N20  110.45  3.000
 T2R  H25  C19  C17  107.52  3.000
 T2R  N20  C19  C17  108.79  3.000
 T2R  C32  C19  C17  113.84  3.000
 T2R  H26  N20  C21  118.49  3.000
 T2R  H26  N20  C19  117.96  3.000
 T2R  C21  N20  C19  123.51  3.000
 T2R  O23  C21  O22  124.12  3.000
 T2R  O23  C21  N20  110.37  3.000
 T2R  O22  C21  N20  125.51  3.000
 T2R  C24  O23  C21  117.96  3.000
 T2R  H28  C32  H27  107.03  3.000
 T2R  H28  C32  C38  109.49  3.000
 T2R  H27  C32  C38  109.88  3.000
 T2R  H28  C32  C19  109.48  3.000
 T2R  H27  C32  C19  109.31  3.000
 T2R  C38  C32  C19  111.54  3.000
 T2R  H29  C33  C38  119.44  3.000
 T2R  H29  C33  C34  119.58  3.000
 T2R  C38  C33  C34  120.98  3.000
 T2R  H30  C34  C35  120.07  3.000
 T2R  H30  C34  C33  119.84  3.000
 T2R  C35  C34  C33  120.09  3.000
 T2R  H31  C35  C36  120.27  3.000
 T2R  H31  C35  C34  120.25  3.000
 T2R  C36  C35  C34  119.48  3.000
 T2R  H32  C36  C37  119.75  3.000
 T2R  H32  C36  C35  120.04  3.000
 T2R  C37  C36  C35  120.20  3.000
 T2R  H33  C37  C38  119.37  3.000
 T2R  H33  C37  C36  119.76  3.000
 T2R  C38  C37  C36  120.88  3.000
 T2R  C37  C38  C33  118.37  3.000
 T2R  C33  C38  C32  120.71  3.000
 T2R  C37  C38  C32  120.90  3.000
 T2R  H34  C24  C31  107.43  3.000
 T2R  H34  C24  C25  108.53  3.000
 T2R  C31  C24  C25  111.84  3.000
 T2R  H34  C24  O23  109.53  3.000
 T2R  C25  C24  O23  112.75  3.000
 T2R  C31  C24  O23  106.62  3.000
 T2R  H36  C25  H35  105.10  3.000
 T2R  H36  C25  C41  110.10  3.000
 T2R  H35  C25  C41  108.36  3.000
 T2R  H36  C25  C24  111.13  3.000
 T2R  H35  C25  C24  107.07  3.000
 T2R  C41  C25  C24  114.56  3.000
 T2R  H37  C26  C41  112.30  3.000
 T2R  H37  C26  C29  112.56  3.000
 T2R  C41  C26  C29  101.66  3.000
 T2R  H37  C26  C27  114.33  3.000
 T2R  C41  C26  C27  112.57  3.000
 T2R  C29  C26  C27  102.27  3.000
 T2R  H39  C27  H38  107.68  3.000
 T2R  H39  C27  C31  114.04  3.000
 T2R  H38  C27  C31  111.01  3.000
 T2R  H39  C27  C26  114.34  3.000
 T2R  H38  C27  C26  111.26  3.000
 T2R  C31  C27  C26   98.40  3.000
 T2R  C42  O28  C29  110.45  3.000
 T2R  H40  C29  O30  108.50  3.000
 T2R  H40  C29  O28  107.54  3.000
 T2R  O30  C29  O28  112.18  3.000
 T2R  H40  C29  C26  115.64  3.000
 T2R  O28  C29  C26  107.93  3.000
 T2R  O30  C29  C26  105.14  3.000
 T2R  C31  O30  C29  110.18  3.000
 T2R  H41  C31  O30  107.58  3.000
 T2R  H41  C31  C27  114.17  3.000
 T2R  O30  C31  C27  103.75  3.000
 T2R  H41  C31  C24  109.84  3.000
 T2R  O30  C31  C24  112.49  3.000
 T2R  C27  C31  C24  108.94  3.000
 T2R  H42  C41  C42  109.61  3.000
 T2R  H42  C41  C26  110.45  3.000
 T2R  C42  C41  C26  103.76  3.000
 T2R  H42  C41  C25  107.87  3.000
 T2R  C42  C41  C25  113.71  3.000
 T2R  C26  C41  C25  111.41  3.000
 T2R  H44  C42  H43  107.39  3.000
 T2R  H44  C42  C41  111.79  3.000
 T2R  H43  C42  C41  111.62  3.000
 T2R  H44  C42  O28  110.32  3.000
 T2R  H43  C42  O28  108.12  3.000
 T2R  C41  C42  O28  107.55  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
 T2R  CONST_01  C7   C2   N52  C53   180.00   0.0  0
 T2R  CONST_02  C3   C2   N52  C53     0.00   0.0  0
 T2R  CONST_03  C2   C3   O51  C53     0.00   0.0  0
 T2R  CONST_04  C4   C3   O51  C53   180.00   0.0  0
 T2R  CONST_05  C2   N52  C53  O51     0.00   0.0  0
 T2R  CONST_06  C7   C2   C3   O51   180.00   0.0  0
 T2R  CONST_07  N52  C2   C3   O51     0.00   0.0  0
 T2R  CONST_08  C5   C4   C3   O51   180.00   0.0  0
 T2R  CONST_09  C6   C7   C2   N52   180.00   0.0  0
 T2R  CONST_10  C4   C3   C2   N52   180.00   0.0  0
 T2R  CONST_11  C3   O51  C53  N52     0.00   0.0  0
 T2R  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 T2R  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 T2R  CONST_14  C6   C7   C2   C3      0.00   0.0  0
 T2R  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 T2R  CONST_16  C7   C6   C5   C4      0.00   0.0  0
 T2R  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 T2R  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 T2R  CONST_19  C36  C37  C38  C33     0.00   0.0  0
 T2R  CONST_20  C37  C36  C35  C34     0.00   0.0  0
 T2R  CONST_21  C37  C38  C33  C34     0.00   0.0  0
 T2R  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 T2R  CONST_23  C38  C33  C34  C35     0.00   0.0  0
 T2R  CONST_24  C2   N52  C53  N54   180.00   0.0  0
 T2R  CONST_25  C3   O51  C53  N54   180.00   0.0  0
 T2R  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 T2R  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 T2R  CONST_28  C36  C37  C38  C32   180.00   0.0  0
 T2R  CONST_29  C34  C33  C38  C32   180.00   0.0  0
 T2R  CONST_30  H9   C4   C3   O51     0.00   0.0  0
 T2R  CONST_31  H11  C7   C2   N52     0.00   0.0  0
 T2R  CONST_32  H10  C6   C7   C2    180.00   0.0  0
 T2R  CONST_33  H31  C35  C34  C33   180.00   0.0  0
 T2R  CONST_34  H33  C37  C38  C33   180.00   0.0  0
 T2R  CONST_35  H32  C36  C35  C34   180.00   0.0  0
 T2R  CONST_36  H29  C33  C34  C35   180.00   0.0  0
 T2R  CONST_37  H30  C34  C35  C36   180.00   0.0  0
 T2R  CONST_38  N52  C53  N54  C55   180.00   0.0  0
 T2R  CONST_39  O51  C53  N54  C55     0.00   0.0  0
 T2R  CONST_40  H1   N54  C53  O51   180.00   0.0  0
 T2R  Var_01    C41  C42  O28  C29    -7.13  30.0  1
 T2R  Var_02    O9   S8   C5   C4   -158.37  30.0  2
 T2R  Var_03    C37  C38  C32  C19   -82.79  30.0  2
 T2R  Var_04    C56  C55  N54  C53   158.60  30.0  3
 T2R  Var_05    C16  N11  S8   C5     73.88  30.0  3
 T2R  Var_06    C17  C16  N11  S8    119.47  30.0  3
 T2R  Var_07    C13  C12  N11  S8   -142.66  30.0  3
 T2R  Var_08    C14  C13  C12  N11    59.56  30.0  3
 T2R  Var_09    O22  C21  N20  C19     0.88  30.0  1
 T2R  Var_10    H3   C56  C55  N54  -178.43  30.0  3
 T2R  Var_11    H6   C57  C55  N54    58.97  30.0  3
 T2R  Var_12    H15  C14  C13  C12   179.75  30.0  3
 T2R  Var_13    H18  C15  C13  C12   177.69  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
 T2R  chir_01  C17  C19  C16  O18  negativ
 T2R  chir_02  C19  N20  C32  C17  negativ
 T2R  chir_03  C24  O23  C25  C31  negativ
 T2R  chir_04  C26  C27  C29  C41  positiv
 T2R  chir_05  C29  O28  O30  C26  negativ
 T2R  chir_06  C31  O30  C24  C27  negativ
 T2R  chir_07  C41  C25  C26  C42  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
 T2R  plan-1  C32  0.020
 T2R  plan-1  C33  0.020
 T2R  plan-1  C34  0.020
 T2R  plan-1  C35  0.020
 T2R  plan-1  C36  0.020
 T2R  plan-1  C37  0.020
 T2R  plan-1  C38  0.020
 T2R  plan-1  H30  0.020
 T2R  plan-1  H31  0.020
 T2R  plan-1  H32  0.020
 T2R  plan-1  H33  0.020
 T2R  plan-1  H29  0.020
 T2R  plan-2  C53  0.020
 T2R  plan-2  N54  0.020
 T2R  plan-2  O51  0.020
 T2R  plan-2  N52  0.020
 T2R  plan-2  C2   0.020
 T2R  plan-2  C3   0.020
 T2R  plan-2  C4   0.020
 T2R  plan-2  C5   0.020
 T2R  plan-2  C6   0.020
 T2R  plan-2  C7   0.020
 T2R  plan-2  S8   0.020
 T2R  plan-2  H9   0.020
 T2R  plan-2  H10  0.020
 T2R  plan-2  H11  0.020
 T2R  plan-3  C53  0.020
 T2R  plan-3  N54  0.020
 T2R  plan-3  C55  0.020
 T2R  plan-3  H1   0.020
 T2R  plan-4  N20  0.020
 T2R  plan-4  C21  0.020
 T2R  plan-4  O22  0.020
 T2R  plan-4  O23  0.020

