# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 05:17:45 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-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]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC6CCN(CC6)C7CCCC7)sc5c4
#
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
 74T  74T  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  105  52  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_74T
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
 74T  N1    N  N     0  -0.473   2.1954  -2.0025   0.9811
 74T  C2    C  CR56  0   0.391   1.0159  -2.6849   0.9544
 74T  C3    C  CR56  0  -0.238   0.0338  -2.2512   1.8660
 74T  C4    C  CR16  0  -0.278  -1.2142  -2.8385   1.9462
 74T  C5    C  CR6   0  -0.229  -1.4767  -3.8944   1.0828
 74T  C6    C  CR16  0  -0.230  -0.5179  -4.3583   0.1786
 74T  C7    C  CR16  0  -0.314   0.7227  -3.7584   0.1107
 74T  S8    S  S     0   1.379  -3.0991  -4.5913   1.0227
 74T  O9    O  OS    0  -0.651  -2.9714  -6.0316   0.8662
 74T  O10   O  OS    0  -0.654  -3.8355  -4.0618   2.1613
 74T  N11   N  N     0  -0.589  -3.7932  -4.0080  -0.3462
 74T  C12   C  CH2   0  -0.275  -3.7639  -4.7659  -1.5963
 74T  C13   C  CH1   0  -0.251  -5.1622  -5.1070  -2.1124
 74T  C14   C  CH3   0  -0.653  -5.0255  -5.8710  -3.4251
 74T  C15   C  CH3   0  -0.652  -5.9659  -5.8975  -1.0902
 74T  C16   C  CH2   0  -0.356  -4.1672  -2.6007  -0.3863
 74T  C17   C  CH1   0   0.034  -3.0861  -1.6502  -0.9123
 74T  O18   O  OH1   0  -0.656  -2.9081  -1.7254  -2.3095
 74T  C19   C  CH1   0  -0.097  -3.3463  -0.2112  -0.4449
 74T  N20   N  NH1   0  -0.662  -2.2302   0.6195  -0.8242
 74T  C21   C  C     0   0.773  -1.6289   1.4687   0.0272
 74T  C22   C  CR5   0   0.315   2.1686  -1.0651   1.8810
 74T  O22   O  O     0  -0.498  -1.8674   1.5804   1.2090
 74T  O23   O  O2    0  -0.494  -0.6908   2.1854  -0.6149
 74T  S23   S  S2    0   0.214   0.6629  -0.9219   2.7922
 74T  C24   C  CH1   0   0.035   0.0167   3.1533   0.1374
 74T  N24   N  NH1   0  -0.668   3.1797  -0.2363   2.1378
 74T  C25   C  CH2   0  -0.212   1.0010   2.5800   1.1550
 74T  O26   O  O2    0  -0.495   1.9328   3.6261   1.3517
 74T  C27   C  CR15  0   0.337   2.0563   4.3933   0.1805
 74T  O28   O  O     0  -0.499   3.2830   4.1554  -0.4496
 74T  C29   C  CH2   0  -0.181   3.0757   3.7534  -1.7955
 74T  C30   C  CH2   0  -0.478   1.7056   3.0986  -1.8106
 74T  C31   C  CR15  0  -0.439   0.9464   3.9364  -0.7788
 74T  C32   C  CH2   0  -0.554  -4.6718   0.3684  -0.9675
 74T  C33   C  CR16  0  -0.305  -4.4678   2.8664  -1.2168
 74T  C34   C  CR16  0  -0.239  -4.6184   4.1576  -0.7282
 74T  C35   C  CR16  0  -0.271  -5.2017   4.3686   0.5138
 74T  C36   C  CR16  0  -0.241  -5.6356   3.2812   1.2614
 74T  C37   C  CR16  0  -0.296  -5.4790   1.9931   0.7704
 74T  C38   C  CR6   0   0.152  -4.8926   1.7690  -0.4727
 74T  C42   C  CH1   0  -0.064   4.3767  -0.1886   1.3118
 74T  C43   C  CH2   0  -0.456   5.4881   0.5391   2.0505
 74T  C44   C  CH2   0  -0.291   6.7231   0.6586   1.1681
 74T  N45   N  NT    0  -0.423   6.4293   1.3395  -0.0814
 74T  C46   C  CH2   0  -0.286   5.4155   0.6093  -0.8211
 74T  C47   C  CH2   0  -0.460   4.1272   0.5031  -0.0217
 74T  C48   C  CR15  0  -0.017   7.6305   1.5733  -0.8662
 74T  C49   C  CH2   0  -0.469   8.6505   2.4735  -0.1418
 74T  C50   C  CH2   0  -0.442   9.3740   3.2847  -1.2379
 74T  C51   C  CH2   0  -0.449   8.7758   2.8035  -2.5657
 74T  C52   C  CH2   0  -0.472   7.3858   2.3078  -2.1869
 74T  H4    H  HCR6  0   0.296  -1.9577  -2.4832   2.6465
 74T  H6    H  HCR6  0   0.280  -0.7360  -5.1894  -0.4796
 74T  H7    H  HCR6  0   0.273   1.4676  -4.1151  -0.5878
 74T  H12   H  HCH2  0   0.255  -3.2137  -4.2000  -2.3497
 74T  H12A  H  HCH2  0   0.257  -3.2158  -5.6940  -1.4401
 74T  H13   H  HCH1  0   0.225  -5.6939  -4.1733  -2.3275
 74T  H14   H  HCH3  0   0.218  -4.5179  -6.8265  -3.2721
 74T  H14A  H  HCH3  0   0.234  -6.0043  -6.0837  -3.8565
 74T  H14B  H  HCH3  0   0.228  -4.4541  -5.3052  -4.1632
 74T  H15   H  HCH3  0   0.216  -5.4633  -6.8337  -0.8379
 74T  H15A  H  HCH3  0   0.229  -6.1085  -5.3375  -0.1658
 74T  H15B  H  HCH3  0   0.229  -6.9530  -6.1447  -1.4830
 74T  H16   H  HCH2  0   0.273  -5.0728  -2.5240  -0.9955
 74T  H16A  H  HCH2  0   0.281  -4.4683  -2.2886   0.6144
 74T  H17   H  HCH1  0   0.259  -2.1239  -1.9435  -0.4872
 74T  HO18  H  HOH1  0   0.449  -3.7530  -1.5768  -2.7475
 74T  H19   H  HCH1  0   0.271  -3.3833  -0.2227   0.6460
 74T  HN20  H  HNH1  0   0.395  -1.9756   0.6483  -1.7999
 74T  H24   H  HCH1  0   0.267  -0.6832   3.8308   0.6357
 74T  HN24  H  HNH1  0   0.409   3.0564   0.4856   2.8302
 74T  H25   H  HCH2  0   0.252   0.5474   2.3315   2.1129
 74T  H25A  H  HCH2  0   0.206   1.4759   1.6757   0.7523
 74T  H27   H  HCR5  0   0.229   1.9983   5.4464   0.4726
 74T  H29   H  HCH2  0   0.221   3.1040   4.6229  -2.4625
 74T  H29A  H  HCH2  0   0.238   3.8816   3.0781  -2.0864
 74T  H30   H  HCH2  0   0.263   1.2439   3.1189  -2.7963
 74T  H30A  H  HCH2  0   0.244   1.7856   2.0536  -1.5024
 74T  H31   H  HCR5  0   0.289   0.4488   4.7836  -1.2524
 74T  H32   H  HCH2  0   0.250  -4.6773   0.3613  -2.0613
 74T  H32A  H  HCH2  0   0.268  -5.4962  -0.2706  -0.6411
 74T  H34   H  HCR6  0   0.250  -4.2835   5.0000  -1.3203
 74T  H35   H  HCR6  0   0.251  -5.3235   5.3744   0.8947
 74T  H36   H  HCR6  0   0.251  -6.0990   3.4379   2.2273
 74T  H37   H  HCR6  0   0.243  -5.8180   1.1490   1.3608
 74T  H42   H  HCH1  0   0.246   4.6916  -1.2202   1.1258
 74T  H43   H  HCH2  0   0.228   5.1474   1.5418   2.3288
 74T  H43A  H  HCH2  0   0.251   5.7488   0.0119   2.9707
 74T  H44   H  HCH2  0   0.253   7.4836   1.2157   1.7155
 74T  H44A  H  HCH2  0   0.189   7.1391  -0.3506   0.9907
 74T  H46   H  HCH2  0   0.247   5.1990   1.1296  -1.7541
 74T  H46A  H  HCH2  0   0.190   5.7662  -0.4012  -1.1004
 74T  H47   H  HCH2  0   0.242   3.3779  -0.0393  -0.6026
 74T  H47A  H  HCH2  0   0.235   3.7456   1.5106   0.1647
 74T  H48   H  HCR5  0   0.185   8.1224   0.6124  -1.1125
 74T  H49   H  HCH2  0   0.226   8.1140   3.1413   0.5366
 74T  H49A  H  HCH2  0   0.234   9.3471   1.8950   0.4657
 74T  H50   H  HCH2  0   0.226   9.1838   4.3511  -1.1046
 74T  H50A  H  HCH2  0   0.228  10.4561   3.1535  -1.2054
 74T  H51   H  HCH2  0   0.232   8.7578   3.5802  -3.3309
 74T  H51A  H  HCH2  0   0.220   9.3615   1.9716  -2.9659
 74T  H52   H  HCH2  0   0.236   6.9438   1.6803  -2.9619
 74T  H52A  H  HCH2  0   0.219   6.7065   3.1498  -2.0131
 74T  H33   H  HCR6  0   0.245  -4.0172   2.7103  -2.1901

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
 74T  N1   C2    aromatic  1.363  0.020  1.363
 74T  N1   C22   aromatic  1.300  0.020  1.300
 74T  C2   C3    aromatic  1.408  0.020  1.408
 74T  C2   C7    aromatic  1.396  0.020  1.396
 74T  C3   C4    aromatic  1.382  0.020  1.382
 74T  C3   S23   aromatic  1.738  0.020  1.738
 74T  C4   C5    aromatic  1.389  0.020  1.389
 74T  C5   C6    aromatic  1.397  0.020  1.397
 74T  C5   S8    single    1.767  0.020  1.767
 74T  C6   C7    aromatic  1.380  0.020  1.380
 74T  S8   O9    double    1.454  0.020  1.454
 74T  S8   O10   double    1.456  0.020  1.456
 74T  S8   N11   single    1.642  0.020  1.642
 74T  N11  C12   single    1.462  0.020  1.462
 74T  N11  C16   single    1.457  0.020  1.457
 74T  C12  C13   single    1.529  0.020  1.529
 74T  C13  C14   single    1.525  0.020  1.525
 74T  C13  C15   single    1.522  0.020  1.522
 74T  C16  C17   single    1.533  0.020  1.533
 74T  C17  O18   single    1.410  0.020  1.410
 74T  C17  C19   single    1.535  0.020  1.535
 74T  C19  N20   single    1.442  0.020  1.442
 74T  C19  C32   single    1.538  0.020  1.538
 74T  N20  C21   single    1.344  0.020  1.344
 74T  C21  O22   double    1.211  0.020  1.211
 74T  C21  O23   single    1.344  0.020  1.344
 74T  C22  S23   aromatic  1.766  0.020  1.766
 74T  C22  N24   single    1.332  0.020  1.332
 74T  O23  C24   single    1.415  0.020  1.415
 74T  C24  C25   single    1.527  0.020  1.527
 74T  C24  C31   single    1.522  0.020  1.522
 74T  N24  C42   single    1.455  0.020  1.455
 74T  C25  O26   single    1.415  0.020  1.415
 74T  O26  C27   single    1.406  0.020  1.406
 74T  C27  O28   single    1.400  0.020  1.400
 74T  C27  C31   single    1.536  0.020  1.536
 74T  O28  C29   single    1.420  0.020  1.420
 74T  C29  C30   single    1.519  0.020  1.519
 74T  C30  C31   single    1.531  0.020  1.531
 74T  C32  C38   single    1.502  0.020  1.502
 74T  C33  C34   aromatic  1.389  0.020  1.389
 74T  C33  C38   aromatic  1.392  0.020  1.392
 74T  C34  C35   aromatic  1.388  0.020  1.388
 74T  C35  C36   aromatic  1.389  0.020  1.389
 74T  C36  C37   aromatic  1.387  0.020  1.387
 74T  C37  C38   aromatic  1.393  0.020  1.393
 74T  C42  C43   single    1.520  0.020  1.520
 74T  C42  C47   single    1.523  0.020  1.523
 74T  C43  C44   single    1.523  0.020  1.523
 74T  C44  N45   single    1.453  0.020  1.453
 74T  N45  C46   single    1.452  0.020  1.452
 74T  N45  C48   single    1.454  0.020  1.454
 74T  C46  C47   single    1.520  0.020  1.520
 74T  C48  C49   single    1.541  0.020  1.541
 74T  C48  C52   single    1.531  0.020  1.531
 74T  C49  C50   single    1.544  0.020  1.544
 74T  C50  C51   single    1.534  0.020  1.534
 74T  C51  C52   single    1.524  0.020  1.524
 74T  C4   H4    single    0.930  0.020  1.080
 74T  C6   H6    single    0.930  0.020  1.080
 74T  C7   H7    single    0.930  0.020  1.080
 74T  C12  H12   single    0.970  0.020  1.090
 74T  C12  H12A  single    0.970  0.020  1.090
 74T  C13  H13   single    0.970  0.020  1.090
 74T  C14  H14   single    0.970  0.020  1.090
 74T  C14  H14A  single    0.970  0.020  1.090
 74T  C14  H14B  single    0.970  0.020  1.090
 74T  C15  H15   single    0.970  0.020  1.090
 74T  C15  H15A  single    0.970  0.020  1.090
 74T  C15  H15B  single    0.970  0.020  1.090
 74T  C16  H16   single    0.970  0.020  1.090
 74T  C16  H16A  single    0.970  0.020  1.090
 74T  C17  H17   single    0.970  0.020  1.090
 74T  O18  HO18  single    0.850  0.020  0.980
 74T  C19  H19   single    0.970  0.020  1.090
 74T  N20  HN20  single    0.860  0.020  1.020
 74T  C24  H24   single    0.970  0.020  1.090
 74T  N24  HN24  single    0.860  0.020  1.020
 74T  C25  H25   single    0.970  0.020  1.090
 74T  C25  H25A  single    0.970  0.020  1.090
 74T  C27  H27   single    0.970  0.020  1.090
 74T  C29  H29   single    0.970  0.020  1.090
 74T  C29  H29A  single    0.970  0.020  1.090
 74T  C30  H30   single    0.970  0.020  1.090
 74T  C30  H30A  single    0.970  0.020  1.090
 74T  C31  H31   single    0.970  0.020  1.090
 74T  C32  H32   single    0.970  0.020  1.090
 74T  C32  H32A  single    0.970  0.020  1.090
 74T  C33  H33   single    0.930  0.020  1.080
 74T  C34  H34   single    0.930  0.020  1.080
 74T  C35  H35   single    0.930  0.020  1.080
 74T  C36  H36   single    0.930  0.020  1.080
 74T  C37  H37   single    0.930  0.020  1.080
 74T  C42  H42   single    0.970  0.020  1.090
 74T  C43  H43   single    0.970  0.020  1.090
 74T  C43  H43A  single    0.970  0.020  1.090
 74T  C44  H44   single    0.970  0.020  1.090
 74T  C44  H44A  single    0.970  0.020  1.090
 74T  C46  H46   single    0.970  0.020  1.090
 74T  C46  H46A  single    0.970  0.020  1.090
 74T  C47  H47   single    0.970  0.020  1.090
 74T  C47  H47A  single    0.970  0.020  1.090
 74T  C48  H48   single    0.970  0.020  1.090
 74T  C49  H49   single    0.970  0.020  1.090
 74T  C49  H49A  single    0.970  0.020  1.090
 74T  C50  H50   single    0.970  0.020  1.090
 74T  C50  H50A  single    0.970  0.020  1.090
 74T  C51  H51   single    0.970  0.020  1.090
 74T  C51  H51A  single    0.970  0.020  1.090
 74T  C52  H52   single    0.970  0.020  1.090
 74T  C52  H52A  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
 74T  C22   N1   C2    110.91  3.000
 74T  C7    C2   C3    118.78  3.000
 74T  C7    C2   N1    125.34  3.000
 74T  C3    C2   N1    115.88  3.000
 74T  S23   C3   C4    128.40  3.000
 74T  S23   C3   C2    109.15  3.000
 74T  C4    C3   C2    122.45  3.000
 74T  H4    C4   C5    121.49  3.000
 74T  H4    C4   C3    121.26  3.000
 74T  C5    C4   C3    117.24  3.000
 74T  S8    C5   C6    118.50  3.000
 74T  S8    C5   C4    119.64  3.000
 74T  C6    C5   C4    121.67  3.000
 74T  H6    C6   C7    119.02  3.000
 74T  H6    C6   C5    120.68  3.000
 74T  C7    C6   C5    120.30  3.000
 74T  H7    C7   C6    120.51  3.000
 74T  H7    C7   C2    119.94  3.000
 74T  C6    C7   C2    119.56  3.000
 74T  N11   S8   O10   108.00  3.000
 74T  N11   S8   O9    107.41  3.000
 74T  O10   S8   O9    119.26  3.000
 74T  N11   S8   C5    106.05  3.000
 74T  O10   S8   C5    107.12  3.000
 74T  O9    S8   C5    108.28  3.000
 74T  C16   N11  C12   118.84  3.000
 74T  C16   N11  S8    118.34  3.000
 74T  C12   N11  S8    121.34  3.000
 74T  H12A  C12  H12   106.68  3.000
 74T  H12A  C12  C13   108.58  3.000
 74T  H12   C12  C13   110.11  3.000
 74T  H12A  C12  N11   109.22  3.000
 74T  H12   C12  N11   109.36  3.000
 74T  C13   C12  N11   112.70  3.000
 74T  H13   C13  C15   108.56  3.000
 74T  H13   C13  C14   107.54  3.000
 74T  C15   C13  C14   111.43  3.000
 74T  H13   C13  C12   108.66  3.000
 74T  C15   C13  C12   111.85  3.000
 74T  C14   C13  C12   108.68  3.000
 74T  H14B  C14  H14A  107.66  3.000
 74T  H14B  C14  H14   107.75  3.000
 74T  H14A  C14  H14   107.56  3.000
 74T  H14B  C14  C13   111.67  3.000
 74T  H14A  C14  C13   110.97  3.000
 74T  H14   C14  C13   111.05  3.000
 74T  H15B  C15  H15A  107.66  3.000
 74T  H15B  C15  H15   107.78  3.000
 74T  H15A  C15  H15   107.74  3.000
 74T  H15B  C15  C13   110.72  3.000
 74T  H15A  C15  C13   111.83  3.000
 74T  H15   C15  C13   110.94  3.000
 74T  H16A  C16  H16   105.20  3.000
 74T  H16A  C16  C17   109.40  3.000
 74T  H16   C16  C17   110.44  3.000
 74T  H16A  C16  N11   108.79  3.000
 74T  H16   C16  N11   107.19  3.000
 74T  C17   C16  N11   115.31  3.000
 74T  H17   C17  C19   106.41  3.000
 74T  H17   C17  O18   105.07  3.000
 74T  C19   C17  O18   111.90  3.000
 74T  H17   C17  C16   108.75  3.000
 74T  C19   C17  C16   110.93  3.000
 74T  O18   C17  C16   113.33  3.000
 74T  HO18  O18  C17   109.36  3.000
 74T  H19   C19  C32   108.32  3.000
 74T  H19   C19  N20   107.16  3.000
 74T  C32   C19  N20   111.13  3.000
 74T  H19   C19  C17   107.47  3.000
 74T  C32   C19  C17   113.32  3.000
 74T  N20   C19  C17   109.19  3.000
 74T  HN20  N20  C21   118.79  3.000
 74T  HN20  N20  C19   117.78  3.000
 74T  C21   N20  C19   122.92  3.000
 74T  O23   C21  O22   123.69  3.000
 74T  O23   C21  N20   110.27  3.000
 74T  O22   C21  N20   126.04  3.000
 74T  N24   C22  S23   119.81  3.000
 74T  N24   C22  N1    124.50  3.000
 74T  S23   C22  N1    115.68  3.000
 74T  C24   O23  C21   117.37  3.000
 74T  C22   S23  C3     88.38  3.000
 74T  H24   C24  C31   110.26  3.000
 74T  H24   C24  C25   109.95  3.000
 74T  C31   C24  C25   101.57  3.000
 74T  H24   C24  O23   110.22  3.000
 74T  C31   C24  O23   109.71  3.000
 74T  C25   C24  O23   114.81  3.000
 74T  HN24  N24  C42   117.85  3.000
 74T  HN24  N24  C22   119.02  3.000
 74T  C42   N24  C22   122.36  3.000
 74T  H25A  C25  H25   108.36  3.000
 74T  H25A  C25  O26   112.03  3.000
 74T  H25   C25  O26   108.72  3.000
 74T  H25A  C25  C24   110.09  3.000
 74T  H25   C25  C24   113.79  3.000
 74T  O26   C25  C24   103.86  3.000
 74T  C27   O26  C25   110.22  3.000
 74T  H27   C27  C31   114.49  3.000
 74T  H27   C27  O28   109.28  3.000
 74T  C31   C27  O28   107.55  3.000
 74T  H27   C27  O26   107.35  3.000
 74T  C31   C27  O26   107.12  3.000
 74T  O28   C27  O26   111.06  3.000
 74T  C29   O28  C27   110.30  3.000
 74T  H29A  C29  H29   108.03  3.000
 74T  H29A  C29  C30   113.38  3.000
 74T  H29   C29  C30   111.06  3.000
 74T  H29A  C29  O28   108.67  3.000
 74T  H29   C29  O28   110.39  3.000
 74T  C30   C29  O28   105.27  3.000
 74T  H30A  C30  H30   107.72  3.000
 74T  H30A  C30  C31   111.70  3.000
 74T  H30   C30  C31   112.94  3.000
 74T  H30A  C30  C29   110.10  3.000
 74T  H30   C30  C29   112.56  3.000
 74T  C31   C30  C29   101.81  3.000
 74T  H31   C31  C30   111.02  3.000
 74T  H31   C31  C27   111.70  3.000
 74T  C30   C31  C27   103.02  3.000
 74T  H31   C31  C24   112.48  3.000
 74T  C30   C31  C24   115.28  3.000
 74T  C27   C31  C24   102.62  3.000
 74T  H32A  C32  H32   106.92  3.000
 74T  H32A  C32  C38   109.63  3.000
 74T  H32   C32  C38   109.55  3.000
 74T  H32A  C32  C19   109.16  3.000
 74T  H32   C32  C19   109.98  3.000
 74T  C38   C32  C19   111.48  3.000
 74T  H33   C33  C38   119.56  3.000
 74T  H33   C33  C34   119.66  3.000
 74T  C38   C33  C34   120.78  3.000
 74T  H34   C34  C35   120.06  3.000
 74T  H34   C34  C33   119.84  3.000
 74T  C35   C34  C33   120.11  3.000
 74T  H35   C35  C36   120.19  3.000
 74T  H35   C35  C34   120.22  3.000
 74T  C36   C35  C34   119.59  3.000
 74T  H36   C36  C37   119.89  3.000
 74T  H36   C36  C35   120.04  3.000
 74T  C37   C36  C35   120.07  3.000
 74T  H37   C37  C38   119.50  3.000
 74T  H37   C37  C36   119.65  3.000
 74T  C38   C37  C36   120.85  3.000
 74T  C37   C38  C33   118.60  3.000
 74T  C37   C38  C32   120.40  3.000
 74T  C33   C38  C32   120.94  3.000
 74T  H42   C42  C47   109.05  3.000
 74T  H42   C42  C43   108.88  3.000
 74T  C47   C42  C43   109.14  3.000
 74T  H42   C42  N24   107.59  3.000
 74T  C47   C42  N24   112.16  3.000
 74T  C43   C42  N24   109.96  3.000
 74T  H43A  C43  H43   107.59  3.000
 74T  H43A  C43  C44   109.43  3.000
 74T  H43   C43  C44   109.14  3.000
 74T  H43A  C43  C42   110.67  3.000
 74T  H43   C43  C42   109.54  3.000
 74T  C44   C43  C42   110.43  3.000
 74T  H44A  C44  H44   106.53  3.000
 74T  H44A  C44  N45   111.45  3.000
 74T  H44   C44  N45   109.48  3.000
 74T  H44A  C44  C43   109.06  3.000
 74T  H44   C44  C43   108.36  3.000
 74T  N45   C44  C43   111.79  3.000
 74T  C48   N45  C46   112.51  3.000
 74T  C48   N45  C44   111.87  3.000
 74T  C46   N45  C44   110.10  3.000
 74T  H46A  C46  H46   106.44  3.000
 74T  H46A  C46  C47   109.75  3.000
 74T  H46   C46  C47   108.37  3.000
 74T  H46A  C46  N45   111.53  3.000
 74T  H46   C46  N45   109.56  3.000
 74T  C47   C46  N45   111.04  3.000
 74T  H47A  C47  H47   107.99  3.000
 74T  H47A  C47  C46   108.73  3.000
 74T  H47   C47  C46   109.67  3.000
 74T  H47A  C47  C42   109.05  3.000
 74T  H47   C47  C42   110.64  3.000
 74T  C46   C47  C42   110.70  3.000
 74T  H48   C48  C52   107.19  3.000
 74T  H48   C48  C49   108.51  3.000
 74T  C52   C48  C49   103.36  3.000
 74T  H48   C48  N45   110.34  3.000
 74T  C52   C48  N45   114.26  3.000
 74T  C49   C48  N45   112.77  3.000
 74T  H49A  C49  H49   106.98  3.000
 74T  H49A  C49  C50   112.02  3.000
 74T  H49   C49  C50   110.48  3.000
 74T  H49A  C49  C48   112.01  3.000
 74T  H49   C49  C48   108.89  3.000
 74T  C50   C49  C48   106.46  3.000
 74T  H50A  C50  H50   106.67  3.000
 74T  H50A  C50  C51   112.02  3.000
 74T  H50   C50  C51   110.14  3.000
 74T  H50A  C50  C49   112.38  3.000
 74T  H50   C50  C49   110.18  3.000
 74T  C51   C50  C49   105.49  3.000
 74T  H51A  C51  H51   107.10  3.000
 74T  H51A  C51  C52   109.40  3.000
 74T  H51   C51  C52   113.02  3.000
 74T  H51A  C51  C50   110.29  3.000
 74T  H51   C51  C50   112.99  3.000
 74T  C52   C51  C50   104.04  3.000
 74T  H52A  C52  H52   107.67  3.000
 74T  H52A  C52  C51   110.79  3.000
 74T  H52   C52  C51   112.34  3.000
 74T  H52A  C52  C48   109.33  3.000
 74T  H52   C52  C48   113.69  3.000
 74T  C51   C52  C48   102.99  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
 74T  CONST_01  C4    C3   C2   N1    180.00   0.0  0
 74T  CONST_02  S23   C3   C2   N1      0.00   0.0  0
 74T  CONST_03  C6    C7   C2   N1    180.00   0.0  0
 74T  CONST_04  C3    S23  C22  N1      0.00   0.0  0
 74T  CONST_05  S23   C22  N1   C2      0.00   0.0  0
 74T  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 74T  CONST_07  C22   S23  C3   C2      0.00   0.0  0
 74T  CONST_08  C5    C6   C7   C2      0.00   0.0  0
 74T  CONST_09  C22   N1   C2   C3      0.00   0.0  0
 74T  CONST_10  C6    C7   C2   C3      0.00   0.0  0
 74T  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 74T  CONST_12  C7    C2   C3   C4      0.00   0.0  0
 74T  CONST_13  C22   S23  C3   C4    180.00   0.0  0
 74T  CONST_14  C7    C6   C5   C4      0.00   0.0  0
 74T  CONST_15  S23   C3   C4   C5    180.00   0.0  0
 74T  CONST_16  C22   N1   C2   C7    180.00   0.0  0
 74T  CONST_17  S23   C3   C2   C7    180.00   0.0  0
 74T  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 74T  CONST_19  C36   C37  C38  C33     0.00   0.0  0
 74T  CONST_20  C37   C38  C33  C34     0.00   0.0  0
 74T  CONST_21  C37   C36  C35  C34     0.00   0.0  0
 74T  CONST_22  C38   C33  C34  C35     0.00   0.0  0
 74T  CONST_23  C38   C37  C36  C35     0.00   0.0  0
 74T  CONST_24  N24   C22  N1   C2    180.00   0.0  0
 74T  CONST_25  S8    C5   C4   C3    180.00   0.0  0
 74T  CONST_26  N24   C22  S23  C3    180.00   0.0  0
 74T  CONST_27  S8    C5   C6   C7    180.00   0.0  0
 74T  CONST_28  C34   C33  C38  C32   180.00   0.0  0
 74T  CONST_29  C36   C37  C38  C32   180.00   0.0  0
 74T  CONST_30  C42   N24  C22  N1      0.00   0.0  0
 74T  CONST_31  C42   N24  C22  S23   180.00   0.0  0
 74T  CONST_32  H7    C7   C2   N1      0.00   0.0  0
 74T  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 74T  CONST_34  H6    C6   C7   C2    180.00   0.0  0
 74T  CONST_35  H35   C35  C34  C33   180.00   0.0  0
 74T  CONST_36  H37   C37  C38  C33   180.00   0.0  0
 74T  CONST_37  H36   C36  C35  C34   180.00   0.0  0
 74T  CONST_38  H33   C33  C34  C35   180.00   0.0  0
 74T  CONST_39  H34   C34  C35  C36   180.00   0.0  0
 74T  CONST_40  HN24  N24  C22  N1    180.00   0.0  0
 74T  Var_01    C30   C29  O28  C27   -27.25  30.0  1
 74T  Var_02    C31   C30  C29  O28    34.80  30.0  1
 74T  Var_03    N45   C44  C43  C42    57.23  30.0  1
 74T  Var_04    N45   C46  C47  C42   -58.28  30.0  1
 74T  Var_05    C46   N45  C44  C43   -59.84  30.0  1
 74T  Var_06    C47   C46  N45  C44    60.09  30.0  1
 74T  Var_07    C51   C50  C49  C48    -1.40  30.0  1
 74T  Var_08    C50   C51  C52  C48   -41.02  30.0  1
 74T  Var_09    C52   C51  C50  C49    26.05  30.0  1
 74T  Var_10    H25   C25  O26  C27  -151.83  30.0  1
 74T  Var_11    O9    S8   C5   C4   -141.74  30.0  2
 74T  Var_12    C33   C38  C32  C19    91.96  30.0  2
 74T  Var_13    C12   N11  S8   C5     94.99  30.0  3
 74T  Var_14    C13   C12  N11  S8    119.50  30.0  3
 74T  Var_15    C17   C16  N11  S8     90.38  30.0  3
 74T  Var_16    C14   C13  C12  N11   178.99  30.0  3
 74T  Var_17    O22   C21  N20  C19     5.50  30.0  2
 74T  Var_18    H14   C14  C13  C12    63.68  30.0  3
 74T  Var_19    H15   C15  C13  C12   -59.45  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
 74T  chir_01  C17  C16  O18  C19  negativ
 74T  chir_02  C19  N20  C32  C17  negativ
 74T  chir_03  C24  O23  C31  C25  positiv
 74T  chir_04  C27  O26  O28  C31  negativ
 74T  chir_05  C31  C30  C27  C24  positiv
 74T  chir_06  C42  N24  C43  C47  positiv
 74T  chir_07  C48  N45  C49  C52  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
 74T  plan-1  C32   0.020
 74T  plan-1  C33   0.020
 74T  plan-1  C34   0.020
 74T  plan-1  C35   0.020
 74T  plan-1  C36   0.020
 74T  plan-1  C37   0.020
 74T  plan-1  C38   0.020
 74T  plan-1  H34   0.020
 74T  plan-1  H35   0.020
 74T  plan-1  H36   0.020
 74T  plan-1  H37   0.020
 74T  plan-1  H33   0.020
 74T  plan-2  C22   0.020
 74T  plan-2  N24   0.020
 74T  plan-2  C42   0.020
 74T  plan-2  HN24  0.020
 74T  plan-3  N1    0.020
 74T  plan-3  C2    0.020
 74T  plan-3  C3    0.020
 74T  plan-3  C4    0.020
 74T  plan-3  C5    0.020
 74T  plan-3  C6    0.020
 74T  plan-3  C7    0.020
 74T  plan-3  S8    0.020
 74T  plan-3  C22   0.020
 74T  plan-3  S23   0.020
 74T  plan-3  N24   0.020
 74T  plan-3  H4    0.020
 74T  plan-3  H6    0.020
 74T  plan-3  H7    0.020
 74T  plan-4  N20   0.020
 74T  plan-4  C21   0.020
 74T  plan-4  O22   0.020
 74T  plan-4  O23   0.020

