# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 17:07:40 2020
#   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  81  45  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.289   3.2952   2.0997  -1.8738
 2U0  C9   C   CR6    0  -0.019   4.5732   2.1355  -2.4120
 2U0  CL1  CL  CL     0  -0.132   5.5113   3.5871  -2.2567
 2U0  C8   C   CR16   0  -0.232   5.1155   1.0418  -3.0645
 2U0  C7   C   CR16   0  -0.246   4.3488  -0.1114  -3.1709
 2U0  C6   C   CR16   0  -0.304   3.0716  -0.1630  -2.6363
 2U0  C4   C   CR6    0   0.208   2.5310   0.9449  -1.9846
 2U0  C3   C   CH1    0  -0.415   1.1377   0.9039  -1.4046
 2U0  C5   C   CH2    0  -0.393   0.0809   0.6441  -2.4666
 2U0  C2   C   CH1    0  -0.148   1.0799  -0.1365  -0.2707
 2U0  C1   C   CR6    0   0.150   1.6359   0.4867   0.9888
 2U0  C25  C   CR16   0  -0.465   0.8787   1.4048   1.7112
 2U0  C24  C   CR6    0   0.618   1.4304   2.0041   2.8205
 2U0  F1   F   F      0  -0.296   0.7068   2.8769   3.5277
 2U0  C23  C   CR6    0  -0.248   2.7214   1.7138   3.2374
 2U0  CL2  CL  CL     0  -0.095   3.3567   2.4906   4.6387
 2U0  C22  C   CR16   0  -0.196   3.4736   0.7976   2.5235
 2U0  C21  C   CR16   0  -0.321   2.9265   0.1880   1.4027
 2U0  N1   N   NT     0  -0.498  -0.2394  -0.7185  -0.0392
 2U0  C11  C   CH1    0  -0.103  -0.2485  -1.8227   0.9287
 2U0  C12  C   CH1    0  -0.216  -1.1175  -1.5659   2.1413
 2U0  C27  C   CH2    0  -0.491  -0.9374  -2.4315   3.3533
 2U0  C28  C   CH2    0  -0.472  -0.5231  -0.9938   3.3894
 2U0  C13  C   CH2    0  -0.618  -0.6158  -3.1774   0.3062
 2U0  S1   S   S      0   1.241   0.4200  -3.5915  -1.1063
 2U0  O2   O   OS     0  -0.667  -0.0603  -2.8539  -2.2806
 2U0  O3   O   OS     0  -0.680   1.8240  -3.3964  -0.7161
 2U0  C14  C   CT     0  -0.267   0.1625  -5.3790  -1.4128
 2U0  C16  C   CH3    0  -0.657  -1.3290  -5.6355  -1.5941
 2U0  C29  C   CH3    0  -0.647   0.9237  -5.6826  -2.7024
 2U0  C15  C   CH3    0  -0.647   0.7410  -6.1733  -0.2478
 2U0  C17  C   C      0   0.672  -1.3673  -0.4559  -0.7417
 2U0  O1   O   O      0  -0.494  -2.4131  -1.0353  -0.4938
 2U0  C18  C   CT     0  -0.232  -1.3210   0.5758  -1.8647
 2U0  C26  C   CH3    0  -0.646  -2.3029   0.1458  -2.9538
 2U0  C19  C   CH2    0  -0.497  -1.7413   1.9699  -1.3149
 2U0  C20  C   CR5    0   0.059  -2.8108   1.9334  -0.2761
 2U0  S2   S   S2     0   0.215  -4.4940   1.8685  -0.6472
 2U0  N2   N   N      0  -0.377  -2.5450   1.9370   0.9928
 2U0  C30  C   CR15   0  -0.034  -3.6889   1.8426   1.7313
 2U0  C31  C   CR5    0  -0.196  -4.8586   1.7896   1.0383
 2U0  C32  C   CH2    0  -0.661  -6.2327   1.6136   1.5807
 2U0  C33  C   C      0   0.434  -7.3747   2.2520   0.7649
 2U0  O5   O   O      0  -0.590  -7.1585   2.4322  -0.4493
 2U0  O4   O   OC    -1  -0.608  -8.4263   2.4840   1.3857
 2U0  H1   H   HCR6   0   0.273   2.8955   2.9707  -1.3700
 2U0  H2   H   HCR6   0   0.279   6.1128   1.0829  -3.4806
 2U0  H3   H   HCR6   0   0.268   4.7581  -0.9759  -3.6765
 2U0  H4   H   HCR6   0   0.253   2.4961  -1.0775  -2.7218
 2U0  H5   H   HCH1   0   0.280   0.9490   1.8887  -0.9741
 2U0  H6   H   HCH2   0   0.256   0.1225   1.4361  -3.2196
 2U0  H7   H   HCH2   0   0.259   0.2880  -0.2958  -2.9828
 2U0  H8   H   HCH1   0   0.289   1.7376  -0.9632  -0.5473
 2U0  H9   H   HCR6   0   0.319  -0.1509   1.6296   1.4441
 2U0  H10  H   HCR6   0   0.288   4.4793   0.5597   2.8419
 2U0  H11  H   HCR6   0   0.262   3.5193  -0.5307   0.8513
 2U0  H12  H   HCH1   0   0.281   0.7799  -1.9137   1.2878
 2U0  H13  H   HCH1   0   0.275  -2.1329  -1.2678   1.9206
 2U0  H14  H   HCH2   0   0.254  -1.8229  -2.7406   3.8935
 2U0  H15  H   HCH2   0   0.244  -0.1482  -3.1743   3.3387
 2U0  H16  H   HCH2   0   0.242   0.5387  -0.7840   3.4017
 2U0  H17  H   HCH2   0   0.251  -1.1206  -0.2898   3.9536
 2U0  H18  H   HCH2   0   0.308  -0.4624  -3.9531   1.0577
 2U0  H19  H   HCH2   0   0.315  -1.6507  -3.2147  -0.0223
 2U0  H20  H   HCH3   0   0.254  -1.7535  -5.0126  -2.3811
 2U0  H21  H   HCH3   0   0.262  -1.4686  -6.6769  -1.8858
 2U0  H22  H   HCH3   0   0.254  -1.8973  -5.4763  -0.6779
 2U0  H23  H   HCH3   0   0.251   1.9814  -5.4328  -2.6211
 2U0  H24  H   HCH3   0   0.259   0.8516  -6.7530  -2.8973
 2U0  H25  H   HCH3   0   0.254   0.5010  -5.1593  -3.5586
 2U0  H26  H   HCH3   0   0.247   0.2813  -5.9203   0.7075
 2U0  H27  H   HCH3   0   0.259   0.5521  -7.2330  -0.4225
 2U0  H28  H   HCH3   0   0.255   1.8174  -6.0360  -0.1596
 2U0  H29  H   HCH3   0   0.239  -3.3309   0.1226  -2.5967
 2U0  H30  H   HCH3   0   0.229  -2.2536   0.8497  -3.7867
 2U0  H31  H   HCH3   0   0.239  -2.0559  -0.8456  -3.3347
 2U0  H32  H   HCH2   0   0.271  -0.8921   2.4751  -0.8557
 2U0  H33  H   HCH2   0   0.271  -2.0418   2.5842  -2.1674
 2U0  H34  H   HCR5   0   0.249  -3.6229   1.8182   2.8112
 2U0  H35  H   HCH2   0   0.263  -6.4574   0.5409   1.6380
 2U0  H36  H   HCH2   0   0.249  -6.2569   1.9718   2.6116

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    1.336  0.020  1.336
 2U0  C28  C27  single    1.497  0.020  1.497
 2U0  C28  C12  single    1.496  0.020  1.496
 2U0  CL2  C23  single    1.724  0.020  1.724
 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    1.514  0.020  1.514
 2U0  C23  C22  aromatic  1.384  0.020  1.384
 2U0  C25  C1   aromatic  1.392  0.020  1.392
 2U0  C22  C21  aromatic  1.388  0.020  1.388
 2U0  C11  N1   single    1.468  0.020  1.468
 2U0  C11  C13  single    1.535  0.020  1.535
 2U0  C1   C21  aromatic  1.388  0.020  1.388
 2U0  C1   C2   single    1.511  0.020  1.511
 2U0  O1   C17  double    1.221  0.020  1.221
 2U0  N1   C17  single    1.354  0.020  1.354
 2U0  N1   C2   single    1.460  0.020  1.460
 2U0  C13  S1   single    1.800  0.020  1.800
 2U0  C19  C20  single    1.491  0.020  1.491
 2U0  C19  C18  single    1.556  0.020  1.556
 2U0  C17  C18  single    1.526  0.020  1.526
 2U0  C2   C3   single    1.540  0.020  1.540
 2U0  C20  S2   aromatic  1.725  0.020  1.725
 2U0  C20  N2   aromatic  1.296  0.020  1.296
 2U0  C3   C4   single    1.510  0.020  1.510
 2U0  C3   C5   single    1.521  0.020  1.521
 2U0  C18  C5   single    1.527  0.020  1.527
 2U0  C18  C26  single    1.528  0.020  1.528
 2U0  S2   C31  aromatic  1.726  0.020  1.726
 2U0  C10  C4   aromatic  1.389  0.020  1.389
 2U0  C10  C9   aromatic  1.387  0.020  1.387
 2U0  CL1  C9   single    1.735  0.020  1.735
 2U0  N2   C30  aromatic  1.365  0.020  1.365
 2U0  C15  C14  single    1.524  0.020  1.524
 2U0  O3   S1   double    1.470  0.020  1.470
 2U0  S1   C14  single    1.832  0.020  1.832
 2U0  S1   O2   double    1.468  0.020  1.468
 2U0  C4   C6   aromatic  1.394  0.020  1.394
 2U0  C31  C30  aromatic  1.361  0.020  1.361
 2U0  C31  C32  single    1.488  0.020  1.488
 2U0  C9   C8   aromatic  1.384  0.020  1.384
 2U0  O5   C33  deloc     1.246  0.020  1.246
 2U0  C14  C16  single    1.524  0.020  1.524
 2U0  C14  C29  single    1.528  0.020  1.528
 2U0  C32  C33  single    1.542  0.020  1.542
 2U0  C33  O4   deloc     1.243  0.020  1.243
 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

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   120.18  3.000
 2U0  H1   C10  C9   119.99  3.000
 2U0  C4   C10  C9   119.82  3.000
 2U0  C8   C9   CL1  119.43  3.000
 2U0  C8   C9   C10  121.57  3.000
 2U0  CL1  C9   C10  119.00  3.000
 2U0  H2   C8   C7   120.74  3.000
 2U0  H2   C8   C9   120.84  3.000
 2U0  C7   C8   C9   118.42  3.000
 2U0  H3   C7   C6   119.96  3.000
 2U0  H3   C7   C8   119.37  3.000
 2U0  C6   C7   C8   120.68  3.000
 2U0  H4   C6   C4   120.09  3.000
 2U0  H4   C6   C7   119.37  3.000
 2U0  C4   C6   C7   120.54  3.000
 2U0  C3   C4   C6   121.05  3.000
 2U0  C6   C4   C10  118.98  3.000
 2U0  C3   C4   C10  119.97  3.000
 2U0  H5   C3   C2   108.22  3.000
 2U0  H5   C3   C5   108.03  3.000
 2U0  C2   C3   C5   111.88  3.000
 2U0  H5   C3   C4   106.66  3.000
 2U0  C5   C3   C4   112.19  3.000
 2U0  C2   C3   C4   109.63  3.000
 2U0  H7   C5   H6   106.90  3.000
 2U0  H7   C5   C18  108.78  3.000
 2U0  H6   C5   C18  109.80  3.000
 2U0  H7   C5   C3   110.20  3.000
 2U0  H6   C5   C3   109.31  3.000
 2U0  C18  C5   C3   111.74  3.000
 2U0  H8   C2   N1   106.41  3.000
 2U0  H8   C2   C1   107.56  3.000
 2U0  N1   C2   C1   111.38  3.000
 2U0  H8   C2   C3   107.60  3.000
 2U0  N1   C2   C3   114.83  3.000
 2U0  C1   C2   C3   108.73  3.000
 2U0  C21  C1   C25  119.53  3.000
 2U0  C21  C1   C2   120.13  3.000
 2U0  C25  C1   C2   120.28  3.000
 2U0  H9   C25  C24  119.19  3.000
 2U0  H9   C25  C1   121.60  3.000
 2U0  C24  C25  C1   119.17  3.000
 2U0  C23  C24  F1   118.78  3.000
 2U0  C23  C24  C25  121.61  3.000
 2U0  F1   C24  C25  119.60  3.000
 2U0  C22  C23  CL2  121.16  3.000
 2U0  C22  C23  C24  119.30  3.000
 2U0  CL2  C23  C24  119.54  3.000
 2U0  H10  C22  C21  120.50  3.000
 2U0  H10  C22  C23  119.96  3.000
 2U0  C21  C22  C23  119.54  3.000
 2U0  H11  C21  C22  119.14  3.000
 2U0  H11  C21  C1   120.01  3.000
 2U0  C22  C21  C1   120.85  3.000
 2U0  C17  N1   C11  118.84  3.000
 2U0  C17  N1   C2   126.36  3.000
 2U0  C11  N1   C2   114.19  3.000
 2U0  H12  C11  C13  106.54  3.000
 2U0  H12  C11  C12  106.92  3.000
 2U0  C13  C11  C12  109.70  3.000
 2U0  H12  C11  N1   105.86  3.000
 2U0  C13  C11  N1   113.44  3.000
 2U0  C12  C11  N1   113.83  3.000
 2U0  H13  C12  C28  115.98  3.000
 2U0  H13  C12  C27  115.90  3.000
 2U0  C28  C12  C27   59.93  3.000
 2U0  H13  C12  C11  114.98  3.000
 2U0  C27  C12  C11  118.71  3.000
 2U0  C28  C12  C11  120.33  3.000
 2U0  H15  C27  H14  114.00  3.000
 2U0  H15  C27  C28  117.20  3.000
 2U0  H14  C27  C28  119.26  3.000
 2U0  H15  C27  C12  118.16  3.000
 2U0  H14  C27  C12  118.02  3.000
 2U0  C28  C27  C12   59.90  3.000
 2U0  H17  C28  H16  114.18  3.000
 2U0  H17  C28  C27  118.99  3.000
 2U0  H16  C28  C27  117.26  3.000
 2U0  H17  C28  C12  117.67  3.000
 2U0  H16  C28  C12  118.25  3.000
 2U0  C27  C28  C12   60.17  3.000
 2U0  H19  C13  H18  108.53  3.000
 2U0  H19  C13  S1   107.64  3.000
 2U0  H18  C13  S1   107.22  3.000
 2U0  H19  C13  C11  112.38  3.000
 2U0  H18  C13  C11  108.33  3.000
 2U0  S1   C13  C11  112.55  3.000
 2U0  C14  S1   O3   107.95  3.000
 2U0  C14  S1   O2   108.09  3.000
 2U0  O3   S1   O2   117.27  3.000
 2U0  O2   S1   C13  108.90  3.000
 2U0  C14  S1   C13  105.96  3.000
 2U0  O3   S1   C13  108.11  3.000
 2U0  C15  C14  C29  110.64  3.000
 2U0  C29  C14  C16  110.71  3.000
 2U0  C15  C14  C16  112.00  3.000
 2U0  C29  C14  S1   105.37  3.000
 2U0  C16  C14  S1   108.76  3.000
 2U0  C15  C14  S1   109.10  3.000
 2U0  H22  C16  H21  107.31  3.000
 2U0  H22  C16  H20  108.69  3.000
 2U0  H21  C16  H20  107.63  3.000
 2U0  H22  C16  C14  112.69  3.000
 2U0  H21  C16  C14  108.53  3.000
 2U0  H20  C16  C14  111.77  3.000
 2U0  H25  C29  H24  107.79  3.000
 2U0  H25  C29  H23  108.99  3.000
 2U0  H24  C29  H23  107.61  3.000
 2U0  H25  C29  C14  112.01  3.000
 2U0  H24  C29  C14  108.24  3.000
 2U0  H23  C29  C14  112.02  3.000
 2U0  H28  C15  H27  107.86  3.000
 2U0  H28  C15  H26  108.47  3.000
 2U0  H27  C15  H26  107.03  3.000
 2U0  H28  C15  C14  111.81  3.000
 2U0  H27  C15  C14  108.56  3.000
 2U0  H26  C15  C14  112.89  3.000
 2U0  C18  C17  O1   119.76  3.000
 2U0  C18  C17  N1   119.18  3.000
 2U0  O1   C17  N1   121.06  3.000
 2U0  C19  C18  C26  109.28  3.000
 2U0  C26  C18  C17  108.35  3.000
 2U0  C19  C18  C17  109.73  3.000
 2U0  C26  C18  C5   108.75  3.000
 2U0  C17  C18  C5   110.38  3.000
 2U0  C19  C18  C5   110.31  3.000
 2U0  H31  C26  H30  108.04  3.000
 2U0  H31  C26  H29  108.00  3.000
 2U0  H30  C26  H29  107.86  3.000
 2U0  H31  C26  C18  111.06  3.000
 2U0  H30  C26  C18  109.47  3.000
 2U0  H29  C26  C18  112.27  3.000
 2U0  H33  C19  H32  106.41  3.000
 2U0  H33  C19  C20  111.10  3.000
 2U0  H32  C19  C20  106.06  3.000
 2U0  H33  C19  C18  107.59  3.000
 2U0  H32  C19  C18  110.71  3.000
 2U0  C20  C19  C18  114.69  3.000
 2U0  N2   C20  S2   114.25  3.000
 2U0  N2   C20  C19  122.32  3.000
 2U0  S2   C20  C19  123.43  3.000
 2U0  C31  S2   C20   89.87  3.000
 2U0  C30  N2   C20  110.96  3.000
 2U0  H34  C30  C31  124.05  3.000
 2U0  H34  C30  N2   119.37  3.000
 2U0  C31  C30  N2   116.59  3.000
 2U0  C32  C31  C30  127.80  3.000
 2U0  C32  C31  S2   123.81  3.000
 2U0  C30  C31  S2   108.30  3.000
 2U0  H36  C32  H35  105.48  3.000
 2U0  H36  C32  C33  110.33  3.000
 2U0  H35  C32  C33  106.31  3.000
 2U0  H36  C32  C31  109.02  3.000
 2U0  H35  C32  C31  108.89  3.000
 2U0  C33  C32  C31  116.25  3.000
 2U0  O4   C33  O5   127.32  3.000
 2U0  O4   C33  C32  116.08  3.000
 2U0  O5   C33  C32  116.54  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  H9   C25  C1   C2      0.00   0.0  0
 2U0  CONST_40  H11  C21  C1   C2      0.00   0.0  0
 2U0  CONST_41  H10  C22  C21  C1    180.00   0.0  0
 2U0  CONST_42  H34  C30  N2   C20   180.00   0.0  0
 2U0  CONST_43  O1   C17  N1   C11     0.00   0.0  0
 2U0  Var_01    C27  C28  C12  C11  -107.72  30.0  1
 2U0  Var_02    S2   C20  C19  C18   -84.23  30.0  2
 2U0  Var_03    H14  C27  C28  C12  -107.31  30.0  1
 2U0  Var_04    C33  C32  C31  S2    -32.98  30.0  2
 2U0  Var_05    O5   C33  C32  C31    24.52  30.0  3
 2U0  Var_06    O3   S1   C13  C11    49.31  30.0  3
 2U0  Var_07    C15  C14  S1   C13   -67.24  30.0  3
 2U0  Var_08    H26  C15  C14  S1     59.55  30.0  3
 2U0  Var_09    H20  C16  C14  S1     55.23  30.0  3
 2U0  Var_10    H23  C29  C14  S1     58.13  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
 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-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

