# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 03:06:23 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5
#
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
 2U0  2U0  "(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid"  ligand  82  45  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2U0
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
 2U0  C10  C   CR16  0  -0.293  12.3880  -24.3742  -1.7837
 2U0  C9   C   CR6   0  -0.017  13.4034  -23.8948  -0.9696
 2U0  CL1  CL  CL    0  -0.131  15.0473  -24.3052  -1.3431
 2U0  C8   C   CR16  0  -0.231  13.1348  -23.0985   0.1308
 2U0  C7   C   CR16  0  -0.242  11.8122  -22.7809   0.4100
 2U0  C6   C   CR16  0  -0.308  10.7869  -23.2511  -0.3952
 2U0  C4   C   CR6   0   0.204  11.0654  -24.0529  -1.5010
 2U0  C3   C   CH1   0  -0.408   9.9603  -24.5896  -2.3757
 2U0  C5   C   CH2   0  -0.399   8.9922  -25.4643  -1.6035
 2U0  C2   C   CH1   0  -0.134   9.2141  -23.4310  -3.0531
 2U0  C1   C   CR6   0   0.156  10.0829  -22.8666  -4.1560
 2U0  C25  C   CR16  0  -0.455  10.3594  -23.6224  -5.2910
 2U0  C24  C   CR6   0   0.634  11.2075  -23.1225  -6.2521
 2U0  F1   F   F     0  -0.293  11.4764  -23.8500  -7.3387
 2U0  C23  C   CR6   0  -0.248  11.7883  -21.8696  -6.1219
 2U0  CL2  CL  CL    0  -0.090  12.8382  -21.2901  -7.3575
 2U0  C22  C   CR16  0  -0.192  11.5114  -21.1103  -4.9986
 2U0  C21  C   CR16  0  -0.323  10.6613  -21.6120  -4.0220
 2U0  N1   N   NT    0  -0.498   7.8838  -23.7972  -3.5466
 2U0  C11  C   CH1   0  -0.104   7.1110  -22.6799  -4.1111
 2U0  C12  C   CH1   0  -0.224   6.7597  -22.8456  -5.5734
 2U0  C27  C   CH2   0  -0.486   6.3498  -21.6303  -6.3504
 2U0  C28  C   CH2   0  -0.477   7.6634  -22.2889  -6.6299
 2U0  C13  C   CH2   0  -0.625   5.8474  -22.3534  -3.3043
 2U0  S1   S   S     0   1.236   6.2199  -21.8906  -1.6062
 2U0  O2   O   OS    0  -0.672   6.5097  -23.1044  -0.8323
 2U0  O3   O   OS    0  -0.680   7.2597  -20.8538  -1.6399
 2U0  C14  C   CT    0  -0.265   4.6854  -21.1449  -0.9341
 2U0  C16  C   CH3   0  -0.653   3.5520  -22.1574  -1.0531
 2U0  C29  C   CH3   0  -0.645   4.9913  -20.8436   0.5324
 2U0  C15  C   CH3   0  -0.649   4.3719  -19.8592  -1.6894
 2U0  C17  C   C     0   0.639   7.2601  -24.9871  -3.3552
 2U0  O1   O   O     0  -0.490   6.1575  -25.2069  -3.8353
 2U0  C18  C   CT    0  -0.222   7.9502  -26.0734  -2.5323
 2U0  C26  C   CH3   0  -0.651   6.8954  -26.7866  -1.6832
 2U0  C19  C   CH2   0  -0.521   8.5551  -27.0630  -3.5714
 2U0  C20  C   CR5   0   0.065   9.4893  -28.0721  -2.9974
 2U0  S2   S   S2    0   0.239   8.9403  -29.5845  -2.3663
 2U0  N2   N   N     0  -0.372  10.7722  -27.9100  -2.9126
 2U0  C30  C   CR15  0  -0.034  11.3757  -28.9838  -2.3298
 2U0  C31  C   CR5   0  -0.185  10.5578  -30.0026  -1.9558
 2U0  C32  C   CH2   0  -0.668  10.9382  -31.2963  -1.3281
 2U0  C33  C   C     0   0.561  10.5458  -31.4912   0.1204
 2U0  O5   O   O     0  -0.440  10.7777  -32.5058   0.7256
 2U0  O4   O   OH1   0  -0.578   9.9341  -30.4422   0.6463
 2U0  H1   H   HCR6  0   0.272  12.6225  -24.9985  -2.6368
 2U0  H2   H   HCR6  0   0.277  13.9358  -22.7320   0.7581
 2U0  H3   H   HCR6  0   0.266  11.5849  -22.1600   1.2665
 2U0  H4   H   HCR6  0   0.256   9.7631  -22.9888  -0.1553
 2U0  H5   H   HCH1  0   0.286  10.4286  -25.2099  -3.1430
 2U0  H6   H   HCH2  0   0.260   9.5379  -26.2516  -1.0803
 2U0  H7   H   HCH2  0   0.260   8.4795  -24.8770  -0.8385
 2U0  H8   H   HCH1  0   0.281   9.0708  -22.6410  -2.3107
 2U0  H9   H   HCR6  0   0.294   9.9114  -24.5968  -5.4445
 2U0  H10  H   HCR6  0   0.289  11.9571  -20.1313  -4.8859
 2U0  H11  H   HCR6  0   0.269  10.4512  -21.0117  -3.1457
 2U0  H12  H   HCH1  0   0.288   7.7563  -21.8007  -4.0420
 2U0  H13  H   HCH1  0   0.271   6.2374  -23.7588  -5.8230
 2U0  H14  H   HCH2  0   0.248   6.3711  -20.6720  -5.8434
 2U0  H15  H   HCH2  0   0.254   5.5456  -21.7336  -7.0670
 2U0  H16  H   HCH2  0   0.252   7.7813  -22.8535  -7.5457
 2U0  H17  H   HCH2  0   0.247   8.5559  -21.7637  -6.3150
 2U0  H18  H   HCH2  0   0.318   5.3592  -21.4933  -3.7628
 2U0  H19  H   HCH2  0   0.316   5.1400  -23.1783  -3.2822
 2U0  H20  H   HCH3  0   0.253   3.7888  -23.0953  -0.5523
 2U0  H21  H   HCH3  0   0.261   2.6653  -21.7402  -0.5741
 2U0  H22  H   HCH3  0   0.253   3.2896  -22.3698  -2.0894
 2U0  H23  H   HCH3  0   0.253   5.2098  -21.7475   1.0988
 2U0  H24  H   HCH3  0   0.250   5.8221  -20.1470   0.6431
 2U0  H25  H   HCH3  0   0.260   4.1092  -20.3791   0.9739
 2U0  H26  H   HCH3  0   0.259   3.4884  -19.4058  -1.2380
 2U0  H27  H   HCH3  0   0.253   5.1850  -19.1387  -1.6217
 2U0  H28  H   HCH3  0   0.250   4.1411  -20.0308  -2.7406
 2U0  H29  H   HCH3  0   0.242   6.3657  -26.0770  -1.0471
 2U0  H30  H   HCH3  0   0.241   6.1621  -27.3125  -2.2922
 2U0  H31  H   HCH3  0   0.234   7.3750  -27.5140  -1.0275
 2U0  H32  H   HCH2  0   0.292   9.1121  -26.5254  -4.3406
 2U0  H33  H   HCH2  0   0.287   7.7309  -27.5616  -4.0845
 2U0  H34  H   HCR5  0   0.271  12.4495  -28.9898  -2.1974
 2U0  H35  H   HCH2  0   0.311  10.5315  -32.1436  -1.8869
 2U0  H36  H   HCH2  0   0.315  12.0246  -31.4066  -1.3819
 2U0  H37  H   HOH1  0   0.481   9.7037  -30.6233   1.5710

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
 2U0  F1   C24  single    1.335  0.020  1.335
 2U0  C28  C27  single    1.496  0.020  1.496
 2U0  C28  C12  single    1.498  0.020  1.498
 2U0  CL2  C23  single    1.722  0.020  1.722
 2U0  C27  C12  single    1.500  0.020  1.500
 2U0  C24  C23  aromatic  1.387  0.020  1.387
 2U0  C24  C25  aromatic  1.376  0.020  1.376
 2U0  C12  C11  single    1.513  0.020  1.513
 2U0  C23  C22  aromatic  1.384  0.020  1.384
 2U0  C25  C1   aromatic  1.391  0.020  1.391
 2U0  C22  C21  aromatic  1.389  0.020  1.389
 2U0  C11  N1   single    1.471  0.020  1.471
 2U0  C11  C13  single    1.534  0.020  1.534
 2U0  C1   C21  aromatic  1.388  0.020  1.388
 2U0  C1   C2   single    1.513  0.020  1.513
 2U0  O1   C17  double    1.223  0.020  1.223
 2U0  N1   C17  single    1.357  0.020  1.357
 2U0  N1   C2   single    1.465  0.020  1.465
 2U0  C13  S1   single    1.799  0.020  1.799
 2U0  C19  C20  single    1.490  0.020  1.490
 2U0  C19  C18  single    1.557  0.020  1.557
 2U0  C17  C18  single    1.528  0.020  1.528
 2U0  C2   C3   single    1.536  0.020  1.536
 2U0  C20  S2   aromatic  1.728  0.020  1.728
 2U0  C20  N2   aromatic  1.296  0.020  1.296
 2U0  C3   C4   single    1.508  0.020  1.508
 2U0  C3   C5   single    1.516  0.020  1.516
 2U0  C18  C5   single    1.523  0.020  1.523
 2U0  C18  C26  single    1.530  0.020  1.530
 2U0  S2   C31  aromatic  1.720  0.020  1.720
 2U0  C10  C4   aromatic  1.390  0.020  1.390
 2U0  C10  C9   aromatic  1.387  0.020  1.387
 2U0  CL1  C9   single    1.735  0.020  1.735
 2U0  N2   C30  aromatic  1.363  0.020  1.363
 2U0  C15  C14  single    1.524  0.020  1.524
 2U0  O3   S1   double    1.469  0.020  1.469
 2U0  S1   C14  single    1.834  0.020  1.834
 2U0  S1   O2   double    1.468  0.020  1.468
 2U0  C4   C6   aromatic  1.394  0.020  1.394
 2U0  C31  C30  aromatic  1.359  0.020  1.359
 2U0  C31  C32  single    1.487  0.020  1.487
 2U0  C9   C8   aromatic  1.385  0.020  1.385
 2U0  O5   C33  double    1.204  0.020  1.204
 2U0  C14  C16  single    1.524  0.020  1.524
 2U0  C14  C29  single    1.528  0.020  1.528
 2U0  C32  C33  single    1.513  0.020  1.513
 2U0  C33  O4   single    1.323  0.020  1.323
 2U0  C6   C7   aromatic  1.386  0.020  1.386
 2U0  C8   C7   aromatic  1.389  0.020  1.389
 2U0  C10  H1   single    0.930  0.020  1.080
 2U0  C8   H2   single    0.930  0.020  1.080
 2U0  C7   H3   single    0.930  0.020  1.080
 2U0  C6   H4   single    0.930  0.020  1.080
 2U0  C3   H5   single    0.970  0.020  1.090
 2U0  C5   H6   single    0.970  0.020  1.090
 2U0  C5   H7   single    0.970  0.020  1.090
 2U0  C2   H8   single    0.970  0.020  1.090
 2U0  C25  H9   single    0.930  0.020  1.080
 2U0  C22  H10  single    0.930  0.020  1.080
 2U0  C21  H11  single    0.930  0.020  1.080
 2U0  C11  H12  single    0.970  0.020  1.090
 2U0  C12  H13  single    0.970  0.020  1.090
 2U0  C27  H14  single    0.970  0.020  1.090
 2U0  C27  H15  single    0.970  0.020  1.090
 2U0  C28  H16  single    0.970  0.020  1.090
 2U0  C28  H17  single    0.970  0.020  1.090
 2U0  C13  H18  single    0.970  0.020  1.090
 2U0  C13  H19  single    0.970  0.020  1.090
 2U0  C16  H20  single    0.970  0.020  1.090
 2U0  C16  H21  single    0.970  0.020  1.090
 2U0  C16  H22  single    0.970  0.020  1.090
 2U0  C29  H23  single    0.970  0.020  1.090
 2U0  C29  H24  single    0.970  0.020  1.090
 2U0  C29  H25  single    0.970  0.020  1.090
 2U0  C15  H26  single    0.970  0.020  1.090
 2U0  C15  H27  single    0.970  0.020  1.090
 2U0  C15  H28  single    0.970  0.020  1.090
 2U0  C26  H29  single    0.970  0.020  1.090
 2U0  C26  H30  single    0.970  0.020  1.090
 2U0  C26  H31  single    0.970  0.020  1.090
 2U0  C19  H32  single    0.970  0.020  1.090
 2U0  C19  H33  single    0.970  0.020  1.090
 2U0  C30  H34  single    0.930  0.020  1.080
 2U0  C32  H35  single    0.970  0.020  1.090
 2U0  C32  H36  single    0.970  0.020  1.090
 2U0  O4   H37  single    0.850  0.020  0.980

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
 2U0  H1   C10  C4   119.97  3.000
 2U0  H1   C10  C9   120.21  3.000
 2U0  C4   C10  C9   119.82  3.000
 2U0  C8   C9   CL1  119.40  3.000
 2U0  C8   C9   C10  121.55  3.000
 2U0  CL1  C9   C10  119.05  3.000
 2U0  H2   C8   C7   120.75  3.000
 2U0  H2   C8   C9   120.81  3.000
 2U0  C7   C8   C9   118.43  3.000
 2U0  H3   C7   C6   119.95  3.000
 2U0  H3   C7   C8   119.38  3.000
 2U0  C6   C7   C8   120.68  3.000
 2U0  H4   C6   C4   120.24  3.000
 2U0  H4   C6   C7   119.21  3.000
 2U0  C4   C6   C7   120.55  3.000
 2U0  C3   C4   C6   121.23  3.000
 2U0  C6   C4   C10  118.97  3.000
 2U0  C3   C4   C10  119.80  3.000
 2U0  H5   C3   C2   109.09  3.000
 2U0  H5   C3   C5   107.69  3.000
 2U0  C2   C3   C5   110.47  3.000
 2U0  H5   C3   C4   107.18  3.000
 2U0  C5   C3   C4   112.20  3.000
 2U0  C2   C3   C4   110.09  3.000
 2U0  H7   C5   H6   106.67  3.000
 2U0  H7   C5   C18  108.72  3.000
 2U0  H6   C5   C18  110.24  3.000
 2U0  H7   C5   C3   110.26  3.000
 2U0  H6   C5   C3   109.94  3.000
 2U0  C18  C5   C3   110.91  3.000
 2U0  H8   C2   N1   106.87  3.000
 2U0  H8   C2   C1   107.50  3.000
 2U0  N1   C2   C1   111.65  3.000
 2U0  H8   C2   C3   108.01  3.000
 2U0  N1   C2   C3   113.65  3.000
 2U0  C1   C2   C3   108.90  3.000
 2U0  C21  C1   C25  119.14  3.000
 2U0  C21  C1   C2   120.40  3.000
 2U0  C25  C1   C2   120.40  3.000
 2U0  H9   C25  C24  118.86  3.000
 2U0  H9   C25  C1   121.47  3.000
 2U0  C24  C25  C1   119.67  3.000
 2U0  C23  C24  F1   118.97  3.000
 2U0  C23  C24  C25  121.38  3.000
 2U0  F1   C24  C25  119.65  3.000
 2U0  C22  C23  CL2  121.32  3.000
 2U0  C22  C23  C24  119.21  3.000
 2U0  CL2  C23  C24  119.47  3.000
 2U0  H10  C22  C21  120.40  3.000
 2U0  H10  C22  C23  119.92  3.000
 2U0  C21  C22  C23  119.68  3.000
 2U0  H11  C21  C22  119.18  3.000
 2U0  H11  C21  C1   119.90  3.000
 2U0  C22  C21  C1   120.92  3.000
 2U0  C17  N1   C11  118.60  3.000
 2U0  C17  N1   C2   126.08  3.000
 2U0  C11  N1   C2   114.60  3.000
 2U0  H12  C11  C13  106.37  3.000
 2U0  H12  C11  C12  106.64  3.000
 2U0  C13  C11  C12  109.89  3.000
 2U0  H12  C11  N1   106.05  3.000
 2U0  C13  C11  N1   113.11  3.000
 2U0  C12  C11  N1   114.18  3.000
 2U0  H13  C12  C28  116.27  3.000
 2U0  H13  C12  C27  115.65  3.000
 2U0  C28  C12  C27   59.88  3.000
 2U0  H13  C12  C11  115.32  3.000
 2U0  C27  C12  C11  118.39  3.000
 2U0  C28  C12  C11  120.07  3.000
 2U0  H15  C27  H14  114.12  3.000
 2U0  H15  C27  C28  119.14  3.000
 2U0  H14  C27  C28  117.34  3.000
 2U0  H15  C27  C12  117.96  3.000
 2U0  H14  C27  C12  117.94  3.000
 2U0  C28  C27  C12   59.99  3.000
 2U0  H17  C28  H16  114.18  3.000
 2U0  H17  C28  C27  117.14  3.000
 2U0  H16  C28  C27  118.91  3.000
 2U0  H17  C28  C12  118.21  3.000
 2U0  H16  C28  C12  117.95  3.000
 2U0  C27  C28  C12   60.13  3.000
 2U0  H19  C13  H18  108.42  3.000
 2U0  H19  C13  S1   108.10  3.000
 2U0  H18  C13  S1   106.66  3.000
 2U0  H19  C13  C11  112.66  3.000
 2U0  H18  C13  C11  108.39  3.000
 2U0  S1   C13  C11  112.37  3.000
 2U0  C14  S1   O3   108.28  3.000
 2U0  C14  S1   O2   107.95  3.000
 2U0  O3   S1   O2   117.12  3.000
 2U0  O2   S1   C13  109.01  3.000
 2U0  C14  S1   C13  106.10  3.000
 2U0  O3   S1   C13  107.85  3.000
 2U0  C15  C14  C29  110.52  3.000
 2U0  C29  C14  C16  110.77  3.000
 2U0  C15  C14  C16  111.64  3.000
 2U0  C29  C14  S1   105.33  3.000
 2U0  C16  C14  S1   108.87  3.000
 2U0  C15  C14  S1   109.49  3.000
 2U0  H22  C16  H21  107.24  3.000
 2U0  H22  C16  H20  108.76  3.000
 2U0  H21  C16  H20  107.71  3.000
 2U0  H22  C16  C14  112.50  3.000
 2U0  H21  C16  C14  108.43  3.000
 2U0  H20  C16  C14  111.98  3.000
 2U0  H25  C29  H24  107.65  3.000
 2U0  H25  C29  H23  107.78  3.000
 2U0  H24  C29  H23  108.96  3.000
 2U0  H25  C29  C14  108.10  3.000
 2U0  H24  C29  C14  112.10  3.000
 2U0  H23  C29  C14  112.07  3.000
 2U0  H28  C15  H27  108.81  3.000
 2U0  H28  C15  H26  107.04  3.000
 2U0  H27  C15  H26  107.71  3.000
 2U0  H28  C15  C14  112.88  3.000
 2U0  H27  C15  C14  111.96  3.000
 2U0  H26  C15  C14  108.20  3.000
 2U0  C18  C17  O1   119.42  3.000
 2U0  C18  C17  N1   119.46  3.000
 2U0  O1   C17  N1   121.12  3.000
 2U0  C19  C18  C26  109.99  3.000
 2U0  C26  C18  C17  108.59  3.000
 2U0  C19  C18  C17  105.55  3.000
 2U0  C26  C18  C5   108.63  3.000
 2U0  C17  C18  C5   110.69  3.000
 2U0  C19  C18  C5   113.29  3.000
 2U0  H31  C26  H30  108.08  3.000
 2U0  H31  C26  H29  107.28  3.000
 2U0  H30  C26  H29  108.27  3.000
 2U0  H31  C26  C18  109.96  3.000
 2U0  H30  C26  C18  112.27  3.000
 2U0  H29  C26  C18  110.81  3.000
 2U0  H33  C19  H32  106.21  3.000
 2U0  H33  C19  C20  110.19  3.000
 2U0  H32  C19  C20  106.57  3.000
 2U0  H33  C19  C18  108.10  3.000
 2U0  H32  C19  C18  110.83  3.000
 2U0  C20  C19  C18  114.64  3.000
 2U0  N2   C20  S2   113.58  3.000
 2U0  N2   C20  C19  124.13  3.000
 2U0  S2   C20  C19  122.29  3.000
 2U0  C31  S2   C20   90.07  3.000
 2U0  C30  N2   C20  111.58  3.000
 2U0  H34  C30  C31  124.02  3.000
 2U0  H34  C30  N2   119.75  3.000
 2U0  C31  C30  N2   116.22  3.000
 2U0  C32  C31  C30  127.90  3.000
 2U0  C32  C31  S2   123.54  3.000
 2U0  C30  C31  S2   108.54  3.000
 2U0  H36  C32  H35  105.44  3.000
 2U0  H36  C32  C33  106.96  3.000
 2U0  H35  C32  C33  107.03  3.000
 2U0  H36  C32  C31  108.73  3.000
 2U0  H35  C32  C31  111.30  3.000
 2U0  C33  C32  C31  116.72  3.000
 2U0  O4   C33  O5   123.87  3.000
 2U0  O4   C33  C32  113.46  3.000
 2U0  O5   C33  C32  122.66  3.000
 2U0  H37  O4   C33  109.91  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
 2U0  CONST_01  C7   C6   C4   C10     0.00   0.0  0
 2U0  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 2U0  CONST_03  C6   C4   C10  C9      0.00   0.0  0
 2U0  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 2U0  CONST_05  C4   C10  C9   C8      0.00   0.0  0
 2U0  CONST_06  C4   C6   C7   C8      0.00   0.0  0
 2U0  CONST_07  C23  C24  C25  C1      0.00   0.0  0
 2U0  CONST_08  C23  C22  C21  C1      0.00   0.0  0
 2U0  CONST_09  C22  C23  C24  C25     0.00   0.0  0
 2U0  CONST_10  C22  C21  C1   C25     0.00   0.0  0
 2U0  CONST_11  C21  C22  C23  C24     0.00   0.0  0
 2U0  CONST_12  C21  C1   C25  C24     0.00   0.0  0
 2U0  CONST_13  C30  C31  S2   C20     0.00   0.0  0
 2U0  CONST_14  C31  C30  N2   C20     0.00   0.0  0
 2U0  CONST_15  C30  N2   C20  S2      0.00   0.0  0
 2U0  CONST_16  N2   C30  C31  S2      0.00   0.0  0
 2U0  CONST_17  C31  S2   C20  N2      0.00   0.0  0
 2U0  CONST_18  C3   C4   C10  C9    180.00   0.0  0
 2U0  CONST_19  C3   C4   C6   C7    180.00   0.0  0
 2U0  CONST_20  C24  C25  C1   C2    180.00   0.0  0
 2U0  CONST_21  C22  C21  C1   C2    180.00   0.0  0
 2U0  CONST_22  C18  C17  N1   C2      0.00   0.0  0
 2U0  CONST_23  C4   C10  C9   CL1   180.00   0.0  0
 2U0  CONST_24  C7   C8   C9   CL1   180.00   0.0  0
 2U0  CONST_25  F1   C24  C25  C1    180.00   0.0  0
 2U0  CONST_26  CL2  C23  C24  C25   180.00   0.0  0
 2U0  CONST_27  C22  C23  C24  F1    180.00   0.0  0
 2U0  CONST_28  C21  C22  C23  CL2   180.00   0.0  0
 2U0  CONST_29  C31  S2   C20  C19   180.00   0.0  0
 2U0  CONST_30  C30  N2   C20  C19   180.00   0.0  0
 2U0  CONST_31  C32  C31  S2   C20   180.00   0.0  0
 2U0  CONST_32  C32  C31  C30  N2    180.00   0.0  0
 2U0  CONST_33  O1   C17  N1   C2    180.00   0.0  0
 2U0  CONST_34  C18  C17  N1   C11   180.00   0.0  0
 2U0  CONST_35  H4   C6   C4   C10   180.00   0.0  0
 2U0  CONST_36  H2   C8   C9   C10   180.00   0.0  0
 2U0  CONST_37  H3   C7   C8   C9    180.00   0.0  0
 2U0  CONST_38  H1   C10  C9   C8    180.00   0.0  0
 2U0  CONST_39  H4   C6   C7   C8    180.00   0.0  0
 2U0  CONST_40  H1   C10  C4   C6    180.00   0.0  0
 2U0  CONST_41  H2   C8   C7   C6    180.00   0.0  0
 2U0  CONST_42  H3   C7   C6   C4    180.00   0.0  0
 2U0  CONST_43  H1   C10  C4   C3      0.00   0.0  0
 2U0  CONST_44  H4   C6   C4   C3      0.00   0.0  0
 2U0  CONST_45  H9   C25  C1   C2      0.00   0.0  0
 2U0  CONST_46  H11  C21  C1   C2      0.00   0.0  0
 2U0  CONST_47  H10  C22  C21  C1    180.00   0.0  0
 2U0  CONST_48  H11  C21  C1   C25   180.00   0.0  0
 2U0  CONST_49  H10  C22  C23  C24   180.00   0.0  0
 2U0  CONST_50  H9   C25  C24  C23   180.00   0.0  0
 2U0  CONST_51  H11  C21  C22  C23   180.00   0.0  0
 2U0  CONST_52  H9   C25  C1   C21   180.00   0.0  0
 2U0  CONST_53  H34  C30  N2   C20   180.00   0.0  0
 2U0  CONST_54  H34  C30  C31  S2    180.00   0.0  0
 2U0  CONST_55  O1   C17  N1   C11     0.00   0.0  0
 2U0  CONST_56  H37  O4   C33  C32   180.00   0.0  0
 2U0  CONST_57  H37  O4   C33  O5      0.00   0.0  0
 2U0  Var_01    C27  C28  C12  C11  -107.42  30.0  1
 2U0  Var_02    S2   C20  C19  C18    87.50  30.0  2
 2U0  Var_03    N2   C20  C19  C18   -92.10  30.0  2
 2U0  Var_04    H14  C27  C28  C12   108.09  30.0  1
 2U0  Var_05    H15  C27  C28  C12  -107.34  30.0  1
 2U0  Var_06    H16  C28  C27  C12   107.48  30.0  1
 2U0  Var_07    H17  C28  C27  C12  -108.55  30.0  1
 2U0  Var_08    H13  C12  C28  C27   105.77  30.0  1
 2U0  Var_09    C33  C32  C31  S2    -71.80  30.0  2
 2U0  Var_10    C33  C32  C31  C30   109.89  30.0  2
 2U0  Var_11    H16  C28  C12  C11   143.54  30.0  1
 2U0  Var_12    H17  C28  C12  C11    -0.63  30.0  1
 2U0  Var_13    H14  C27  C12  C11     3.07  30.0  1
 2U0  Var_14    H15  C27  C12  C11  -140.56  30.0  1
 2U0  Var_15    H32  C19  C20  S2   -149.51  30.0  2
 2U0  Var_16    H33  C19  C20  S2    -34.70  30.0  2
 2U0  Var_17    H35  C32  C31  S2     51.45  30.0  2
 2U0  Var_18    H36  C32  C31  S2    167.16  30.0  2
 2U0  Var_19    H32  C19  C20  N2     30.90  30.0  2
 2U0  Var_20    H33  C19  C20  N2    145.71  30.0  2
 2U0  Var_21    H35  C32  C31  C30  -126.86  30.0  2
 2U0  Var_22    H36  C32  C31  C30   -11.15  30.0  2
 2U0  Var_23    O5   C33  C32  C31   178.58  30.0  3
 2U0  Var_24    O4   C33  C32  C31    -1.66  30.0  3
 2U0  Var_25    O3   S1   C13  C11    50.37  30.0  3
 2U0  Var_26    C14  S1   C13  C11   166.21  30.0  3
 2U0  Var_27    O2   S1   C13  C11   -77.77  30.0  3
 2U0  Var_28    C15  C14  S1   C13   -64.78  30.0  3
 2U0  Var_29    C16  C14  S1   C13    57.53  30.0  3
 2U0  Var_30    C29  C14  S1   C13   176.37  30.0  3
 2U0  Var_31    C15  C14  S1   O2    178.49  30.0  3
 2U0  Var_32    C16  C14  S1   O2    -59.21  30.0  3
 2U0  Var_33    C29  C14  S1   O2     59.63  30.0  3
 2U0  Var_34    C15  C14  S1   O3     50.78  30.0  3
 2U0  Var_35    C16  C14  S1   O3    173.08  30.0  3
 2U0  Var_36    C29  C14  S1   O3    -68.08  30.0  3
 2U0  Var_37    H26  C15  C14  S1   -176.96  30.0  3
 2U0  Var_38    H27  C15  C14  S1    -58.41  30.0  3
 2U0  Var_39    H28  C15  C14  S1     64.78  30.0  3
 2U0  Var_40    H20  C16  C14  S1     56.46  30.0  3
 2U0  Var_41    H21  C16  C14  S1    175.17  30.0  3
 2U0  Var_42    H22  C16  C14  S1    -66.39  30.0  3
 2U0  Var_43    H23  C29  C14  S1    -62.39  30.0  3
 2U0  Var_44    H24  C29  C14  S1     60.49  30.0  3
 2U0  Var_45    H25  C29  C14  S1    178.98  30.0  3
 2U0  Var_46    H18  C13  S1   O2    163.59  30.0  3
 2U0  Var_47    H19  C13  S1   O2     47.17  30.0  3
 2U0  Var_48    H18  C13  S1   O3    -68.28  30.0  3
 2U0  Var_49    H19  C13  S1   O3    175.31  30.0  3
 2U0  Var_50    H18  C13  S1   C14    47.57  30.0  3
 2U0  Var_51    H19  C13  S1   C14   -68.84  30.0  3
 2U0  Var_52    H26  C15  C14  C16    62.40  30.0  3
 2U0  Var_53    H27  C15  C14  C16  -179.05  30.0  3
 2U0  Var_54    H28  C15  C14  C16   -55.86  30.0  3
 2U0  Var_55    H23  C29  C14  C16    55.17  30.0  3
 2U0  Var_56    H24  C29  C14  C16   178.06  30.0  3
 2U0  Var_57    H25  C29  C14  C16   -63.46  30.0  3
 2U0  Var_58    H26  C15  C14  C29   -61.36  30.0  3
 2U0  Var_59    H27  C15  C14  C29    57.18  30.0  3
 2U0  Var_60    H28  C15  C14  C29  -179.63  30.0  3
 2U0  Var_61    H20  C16  C14  C29   -58.91  30.0  3
 2U0  Var_62    H21  C16  C14  C29    59.80  30.0  3
 2U0  Var_63    H22  C16  C14  C29   178.23  30.0  3
 2U0  Var_64    H20  C16  C14  C15   177.46  30.0  3
 2U0  Var_65    H21  C16  C14  C15   -63.83  30.0  3
 2U0  Var_66    H22  C16  C14  C15    54.61  30.0  3
 2U0  Var_67    H23  C29  C14  C15   179.44  30.0  3
 2U0  Var_68    H24  C29  C14  C15   -57.68  30.0  3
 2U0  Var_69    H25  C29  C14  C15    60.81  30.0  3
 2U0  Var_70    H35  C32  C33  O5     53.16  30.0  1
 2U0  Var_71    H36  C32  C33  O5    -59.46  30.0  1
 2U0  Var_72    H35  C32  C33  O4   -127.08  30.0  1
 2U0  Var_73    H36  C32  C33  O4    120.30  30.0  1

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
 2U0  chir_01  C3   C2   C4   C5   negativ
 2U0  chir_02  C2   N1   C3   C1   negativ
 2U0  chir_03  C11  N1   C12  C13  negativ
 2U0  chir_05  C18  C17  C5   C26  negativ
 2U0  chir_06  C12  C28  C27  C11  both

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
 2U0  plan-1  C19  0.020
 2U0  plan-1  C20  0.020
 2U0  plan-1  S2   0.020
 2U0  plan-1  N2   0.020
 2U0  plan-1  C30  0.020
 2U0  plan-1  C31  0.020
 2U0  plan-1  C32  0.020
 2U0  plan-1  H34  0.020
 2U0  plan-2  C10  0.020
 2U0  plan-2  C9   0.020
 2U0  plan-2  CL1  0.020
 2U0  plan-2  C8   0.020
 2U0  plan-2  C7   0.020
 2U0  plan-2  C6   0.020
 2U0  plan-2  C4   0.020
 2U0  plan-2  C3   0.020
 2U0  plan-2  H1   0.020
 2U0  plan-2  H2   0.020
 2U0  plan-2  H3   0.020
 2U0  plan-2  H4   0.020
 2U0  plan-3  C2   0.020
 2U0  plan-3  C1   0.020
 2U0  plan-3  C25  0.020
 2U0  plan-3  C24  0.020
 2U0  plan-3  F1   0.020
 2U0  plan-3  C23  0.020
 2U0  plan-3  CL2  0.020
 2U0  plan-3  C22  0.020
 2U0  plan-3  C21  0.020
 2U0  plan-3  H9   0.020
 2U0  plan-3  H10  0.020
 2U0  plan-3  H11  0.020
 2U0  plan-4  C32  0.020
 2U0  plan-4  C33  0.020
 2U0  plan-4  O5   0.020
 2U0  plan-4  O4   0.020
 2U0  plan-4  H37  0.020
 2U0  plan-5  C2   0.020
 2U0  plan-5  N1   0.020
 2U0  plan-5  C11  0.020
 2U0  plan-5  C17  0.020
 2U0  plan-5  O1   0.020
 2U0  plan-5  C18  0.020

