# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 19:45:04 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic 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)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5
#
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
 2U5  2U5  '6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid'  ligand  81  44  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2U5
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
 2U5  C12  C   CR16   0  -0.285   3.7398   1.5948  -1.5076
 2U5  C11  C   CR6    0  -0.019   5.0386   1.4044  -1.9538
 2U5  CL1  CL  CL     0  -0.132   6.2181   2.6445  -1.6674
 2U5  C10  C   CR16   0  -0.233   5.4144   0.2486  -2.6166
 2U5  C9   C   CR16   0  -0.243   4.4555  -0.7330  -2.8295
 2U5  C8   C   CR16   0  -0.311   3.1532  -0.5566  -2.3896
 2U5  C7   C   CR6    0   0.215   2.7826   0.6113  -1.7252
 2U5  C2   C   CR16   0  -0.422   1.3704   0.8187  -1.2366
 2U5  C3   C   C      0  -0.390   0.3551   0.8063  -2.3634
 2U5  C4   C   CR6    0  -0.233  -1.0654   1.0395  -1.8508
 2U5  C16  C   CH2    0  -0.512  -1.2038   2.4953  -1.3275
 2U5  C26  C   CR6    0   0.272  -2.5440   2.8515  -0.7536
 2U5  C27  C   CR16   0  -0.298  -2.7907   2.7205   0.6105
 2U5  C28  C   CR16   0  -0.182  -4.0402   3.0393   1.1073
 2U5  C29  C   CR6    0  -0.190  -5.0282   3.4929   0.2397
 2U5  C31  C   C      0   0.397  -6.4230   3.8489   0.7282
 2U5  O3   O   OC    -1  -0.594  -7.2267   4.2576  -0.1312
 2U5  O2   O   O      0  -0.592  -6.6384   3.6958   1.9452
 2U5  C30  C   CR16   0  -0.110  -4.6751   3.6071  -1.1000
 2U5  N2   N   N      0  -0.424  -3.4774   3.3027  -1.5881
 2U5  C34  C   CH3    0  -0.638  -2.0324   0.7931  -3.0085
 2U5  C5   C   CR6    0   0.664  -1.4013   0.0850  -0.7131
 2U5  O1   O   O      0  -0.476  -2.5644  -0.2070  -0.4936
 2U5  N1   N   NR6    0  -0.513  -0.3999  -0.3962   0.0711
 2U5  C13  C   CH1    0  -0.080  -0.7272  -1.4105   1.0826
 2U5  C14  C   CH1    0  -0.220  -1.4634  -0.8099   2.2682
 2U5  C32  C   CH2    0  -0.505  -1.9407  -1.6481   3.4163
 2U5  C33  C   CH2    0  -0.455  -2.9239  -0.9478   2.5262
 2U5  C15  C   CH2    0  -0.654  -1.4172  -2.6544   0.5154
 2U5  S1   S   S      0   1.240  -0.4235  -3.4447  -0.7609
 2U5  O4   O   OS     0  -0.666  -0.4602  -2.6222  -1.9760
 2U5  O5   O   OS     0  -0.682   0.8960  -3.7370  -0.1855
 2U5  C22  C   CT     0  -0.265  -1.2550  -5.0320  -1.1375
 2U5  C24  C   CH3    0  -0.651  -1.2487  -5.9193   0.1007
 2U5  C25  C   CH3    0  -0.654  -2.6752  -4.7386  -1.6073
 2U5  C23  C   CH3    0  -0.647  -0.4265  -5.6669  -2.2545
 2U5  C1   C   CR16   0  -0.115   1.0355  -0.2430  -0.1810
 2U5  C6   C   CR6    0   0.141   1.7904   0.0759   1.0902
 2U5  C17  C   CR16   0  -0.302   1.4559   1.1841   1.8631
 2U5  C18  C   CR16   0  -0.201   2.1765   1.5072   3.0007
 2U5  C19  C   CR6    0  -0.054   3.2519   0.7098   3.3649
 2U5  CL2  CL  CL     0  -0.130   4.1608   1.1066   4.7872
 2U5  C20  C   CR16   0  -0.195   3.6092  -0.3959   2.6124
 2U5  C21  C   CR16   0  -0.301   2.8704  -0.7054   1.4785
 2U5  H1   H   HCR6   0   0.272   3.4716   2.5048  -0.9857
 2U5  H2   H   HCR6   0   0.279   6.4313   0.1116  -2.9582
 2U5  H3   H   HCR6   0   0.267   4.7343  -1.6435  -3.3431
 2U5  H4   H   HCR6   0   0.252   2.4262  -1.3424  -2.5586
 2U5  H5   H   HCR6   0   0.279   1.3407   1.8019  -0.7603
 2U5  H6   H   H      0   0.254   0.6045   1.5802  -3.0941
 2U5  H7   H   H      0   0.254   0.3853  -0.1499  -2.8922
 2U5  H8   H   HCH2   0   0.257  -0.4449   2.6853  -0.5661
 2U5  H9   H   HCH2   0   0.262  -0.9831   3.1615  -2.1654
 2U5  H10  H   HCR6   0   0.245  -2.0090   2.3681   1.2719
 2U5  H11  H   HCR6   0   0.252  -4.2507   2.9403   2.1642
 2U5  H13  H   HCR6   0   0.247  -5.4040   3.9690  -1.8168
 2U5  H14  H   HCH3   0   0.230  -1.9598  -0.2404  -3.3496
 2U5  H15  H   HCH3   0   0.245  -3.0661   0.9967  -2.7440
 2U5  H16  H   HCH3   0   0.225  -1.7671   1.4409  -3.8457
 2U5  H17  H   HCH1   0   0.288   0.2336  -1.7474   1.4771
 2U5  H18  H   HCH1   0   0.261  -1.0234   0.1389   2.5554
 2U5  H19  H   HCH2   0   0.245  -1.8684  -2.7269   3.3446
 2U5  H20  H   HCH2   0   0.255  -1.7753  -1.2683   4.4164
 2U5  H21  H   HCH2   0   0.250  -3.4493  -0.0810   2.9067
 2U5  H22  H   HCH2   0   0.245  -3.5125  -1.5537   1.8508
 2U5  H23  H   HCH2   0   0.309  -1.5320  -3.3923   1.3103
 2U5  H24  H   HCH2   0   0.317  -2.3936  -2.4365   0.0916
 2U5  H25  H   HCH3   0   0.249  -1.8403  -5.5051   0.9169
 2U5  H26  H   HCH3   0   0.261  -1.6961  -6.8783  -0.1640
 2U5  H27  H   HCH3   0   0.255  -0.2396  -6.1133   0.4610
 2U5  H28  H   HCH3   0   0.256  -2.6931  -4.0567  -2.4563
 2U5  H29  H   HCH3   0   0.262  -3.1368  -5.6750  -1.9228
 2U5  H30  H   HCH3   0   0.251  -3.2962  -4.3247  -0.8126
 2U5  H31  H   HCH3   0   0.252   0.5921  -5.8812  -1.9328
 2U5  H32  H   HCH3   0   0.260  -0.8949  -6.6133  -2.5257
 2U5  H33  H   HCH3   0   0.254  -0.3908  -5.0448  -3.1477
 2U5  H34  H   HCR6   0   0.269   1.3998  -1.2052  -0.5535
 2U5  H35  H   HCR6   0   0.265   0.6224   1.8169   1.5805
 2U5  H36  H   HCR6   0   0.281   1.9027   2.3698   3.5925
 2U5  H37  H   HCR6   0   0.280   4.4482  -1.0133   2.9032
 2U5  H38  H   HCR6   0   0.261   3.1468  -1.5743   0.8934

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
 2U5  C32  C33  single    1.500  0.020  1.500
 2U5  C32  C14  single    1.499  0.020  1.499
 2U5  C33  C14  single    1.490  0.020  1.490
 2U5  CL2  C19  single    1.734  0.020  1.734
 2U5  C14  C13  single    1.519  0.020  1.519
 2U5  C18  C19  aromatic  1.387  0.020  1.387
 2U5  C18  C17  aromatic  1.385  0.020  1.385
 2U5  C19  C20  aromatic  1.384  0.020  1.384
 2U5  C17  C6   aromatic  1.392  0.020  1.392
 2U5  C13  C15  single    1.531  0.020  1.531
 2U5  C13  N1   single    1.469  0.020  1.469
 2U5  C20  C21  aromatic  1.388  0.020  1.388
 2U5  O1   C5   double    1.219  0.020  1.219
 2U5  C6   C21  aromatic  1.388  0.020  1.388
 2U5  C6   C1   single    1.513  0.020  1.513
 2U5  C15  S1   single    1.800  0.020  1.800
 2U5  N1   C5   single    1.360  0.020  1.360
 2U5  N1   C1   single    1.465  0.020  1.465
 2U5  C5   C4   single    1.523  0.020  1.523
 2U5  C16  C4   single    1.553  0.020  1.553
 2U5  C16  C26  single    1.501  0.020  1.501
 2U5  C1   C2   single    1.534  0.020  1.534
 2U5  C24  C22  single    1.523  0.020  1.523
 2U5  O5   S1   double    1.469  0.020  1.469
 2U5  C4   C34  single    1.528  0.020  1.528
 2U5  C4   C3   single    1.528  0.020  1.528
 2U5  C26  C27  aromatic  1.392  0.020  1.392
 2U5  C26  N2   aromatic  1.331  0.020  1.331
 2U5  C2   C7   single    1.509  0.020  1.509
 2U5  C2   C3   single    1.517  0.020  1.517
 2U5  C27  C28  aromatic  1.382  0.020  1.382
 2U5  S1   C22  single    1.831  0.020  1.831
 2U5  S1   O4   double    1.468  0.020  1.468
 2U5  C12  C7   aromatic  1.390  0.020  1.390
 2U5  C12  C11  aromatic  1.386  0.020  1.386
 2U5  CL1  C11  single    1.735  0.020  1.735
 2U5  C23  C22  single    1.529  0.020  1.529
 2U5  N2   C30  aromatic  1.329  0.020  1.329
 2U5  C22  C25  single    1.524  0.020  1.524
 2U5  C28  C29  aromatic  1.391  0.020  1.391
 2U5  C7   C8   aromatic  1.394  0.020  1.394
 2U5  C11  C10  aromatic  1.384  0.020  1.384
 2U5  C30  C29  aromatic  1.390  0.020  1.390
 2U5  C29  C31  single    1.520  0.020  1.520
 2U5  C8   C9   aromatic  1.386  0.020  1.386
 2U5  C31  O2   deloc     1.245  0.020  1.245
 2U5  C31  O3   deloc     1.246  0.020  1.246
 2U5  C10  C9   aromatic  1.389  0.020  1.389
 2U5  C12  H1   single    0.930  0.020  1.080
 2U5  C10  H2   single    0.930  0.020  1.080
 2U5  C9   H3   single    0.930  0.020  1.080
 2U5  C8   H4   single    0.930  0.020  1.080
 2U5  C2   H5   single    0.970  0.020  1.090
 2U5  C3   H6   single    0.970  0.020  1.090
 2U5  C3   H7   single    0.970  0.020  1.090
 2U5  C16  H8   single    0.970  0.020  1.090
 2U5  C16  H9   single    0.970  0.020  1.090
 2U5  C27  H10  single    0.930  0.020  1.080
 2U5  C28  H11  single    0.930  0.020  1.080
 2U5  C30  H13  single    0.930  0.020  1.080
 2U5  C34  H14  single    0.970  0.020  1.090
 2U5  C34  H15  single    0.970  0.020  1.090
 2U5  C34  H16  single    0.970  0.020  1.090
 2U5  C13  H17  single    0.970  0.020  1.090
 2U5  C14  H18  single    0.970  0.020  1.090
 2U5  C32  H19  single    0.970  0.020  1.090
 2U5  C32  H20  single    0.970  0.020  1.090
 2U5  C33  H21  single    0.970  0.020  1.090
 2U5  C33  H22  single    0.970  0.020  1.090
 2U5  C15  H23  single    0.970  0.020  1.090
 2U5  C15  H24  single    0.970  0.020  1.090
 2U5  C24  H25  single    0.970  0.020  1.090
 2U5  C24  H26  single    0.970  0.020  1.090
 2U5  C24  H27  single    0.970  0.020  1.090
 2U5  C25  H28  single    0.970  0.020  1.090
 2U5  C25  H29  single    0.970  0.020  1.090
 2U5  C25  H30  single    0.970  0.020  1.090
 2U5  C23  H31  single    0.970  0.020  1.090
 2U5  C23  H32  single    0.970  0.020  1.090
 2U5  C23  H33  single    0.970  0.020  1.090
 2U5  C1   H34  single    0.970  0.020  1.090
 2U5  C17  H35  single    0.930  0.020  1.080
 2U5  C18  H36  single    0.930  0.020  1.080
 2U5  C20  H37  single    0.930  0.020  1.080
 2U5  C21  H38  single    0.930  0.020  1.080

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
 2U5  H1   C12  C7   119.98  3.000
 2U5  H1   C12  C11  120.17  3.000
 2U5  C7   C12  C11  119.85  3.000
 2U5  C10  C11  CL1  119.41  3.000
 2U5  C10  C11  C12  121.54  3.000
 2U5  CL1  C11  C12  119.05  3.000
 2U5  H2   C10  C9   120.75  3.000
 2U5  H2   C10  C11  120.82  3.000
 2U5  C9   C10  C11  118.43  3.000
 2U5  H3   C9   C8   119.99  3.000
 2U5  H3   C9   C10  119.33  3.000
 2U5  C8   C9   C10  120.68  3.000
 2U5  H4   C8   C7   120.23  3.000
 2U5  H4   C8   C9   119.25  3.000
 2U5  C7   C8   C9   120.52  3.000
 2U5  C2   C7   C8   121.22  3.000
 2U5  C8   C7   C12  118.98  3.000
 2U5  C2   C7   C12  119.79  3.000
 2U5  H5   C2   C1   108.47  3.000
 2U5  H5   C2   C3   108.24  3.000
 2U5  C1   C2   C3   111.06  3.000
 2U5  H5   C2   C7   106.87  3.000
 2U5  C3   C2   C7   112.64  3.000
 2U5  C1   C2   C7   109.40  3.000
 2U5  H7   C3   H6   106.83  3.000
 2U5  H7   C3   C4   108.75  3.000
 2U5  H6   C3   C4   109.16  3.000
 2U5  H7   C3   C2   110.37  3.000
 2U5  H6   C3   C2   109.76  3.000
 2U5  C4   C3   C2   111.83  3.000
 2U5  C5   C4   C34  108.98  3.000
 2U5  C34  C4   C16  110.48  3.000
 2U5  C5   C4   C16  108.43  3.000
 2U5  C34  C4   C3   108.03  3.000
 2U5  C16  C4   C3   109.81  3.000
 2U5  C5   C4   C3   111.11  3.000
 2U5  H9   C16  H8   106.75  3.000
 2U5  H9   C16  C26  109.19  3.000
 2U5  H8   C16  C26  108.23  3.000
 2U5  H9   C16  C4   107.16  3.000
 2U5  H8   C16  C4   109.64  3.000
 2U5  C26  C16  C4   115.52  3.000
 2U5  N2   C26  C27  121.46  3.000
 2U5  N2   C26  C16  117.84  3.000
 2U5  C27  C26  C16  120.69  3.000
 2U5  H10  C27  C28  120.54  3.000
 2U5  H10  C27  C26  120.07  3.000
 2U5  C28  C27  C26  119.38  3.000
 2U5  H11  C28  C29  120.06  3.000
 2U5  H11  C28  C27  120.39  3.000
 2U5  C29  C28  C27  119.55  3.000
 2U5  C30  C29  C31  121.57  3.000
 2U5  C31  C29  C28  121.85  3.000
 2U5  C30  C29  C28  116.58  3.000
 2U5  O2   C31  O3   127.08  3.000
 2U5  O3   C31  C29  116.56  3.000
 2U5  O2   C31  C29  116.36  3.000
 2U5  H13  C30  N2   116.07  3.000
 2U5  H13  C30  C29  119.58  3.000
 2U5  N2   C30  C29  124.35  3.000
 2U5  C30  N2   C26  118.65  3.000
 2U5  H16  C34  H15  107.87  3.000
 2U5  H16  C34  H14  107.84  3.000
 2U5  H15  C34  H14  108.48  3.000
 2U5  H16  C34  C4   109.37  3.000
 2U5  H15  C34  C4   112.80  3.000
 2U5  H14  C34  C4   110.34  3.000
 2U5  N1   C5   O1   120.93  3.000
 2U5  N1   C5   C4   119.36  3.000
 2U5  O1   C5   C4   119.69  3.000
 2U5  C1   N1   C13  114.13  3.000
 2U5  C1   N1   C5   125.81  3.000
 2U5  C13  N1   C5   118.51  3.000
 2U5  H17  C13  C15  106.24  3.000
 2U5  H17  C13  C14  105.45  3.000
 2U5  C15  C13  C14  113.07  3.000
 2U5  H17  C13  N1   105.41  3.000
 2U5  C15  C13  N1   113.96  3.000
 2U5  C14  C13  N1   111.86  3.000
 2U5  H18  C14  C33  115.65  3.000
 2U5  H18  C14  C32  114.54  3.000
 2U5  C33  C14  C32   60.23  3.000
 2U5  H18  C14  C13  110.85  3.000
 2U5  C33  C14  C13  125.01  3.000
 2U5  C32  C14  C13  122.06  3.000
 2U5  H20  C32  H19  113.60  3.000
 2U5  H20  C32  C33  118.99  3.000
 2U5  H19  C32  C33  117.99  3.000
 2U5  H20  C32  C14  117.56  3.000
 2U5  H19  C32  C14  118.98  3.000
 2U5  C33  C32  C14   59.56  3.000
 2U5  H22  C33  H21  113.83  3.000
 2U5  H22  C33  C32  117.76  3.000
 2U5  H21  C33  C32  118.91  3.000
 2U5  H22  C33  C14  118.51  3.000
 2U5  H21  C33  C14  117.55  3.000
 2U5  C32  C33  C14   60.21  3.000
 2U5  H24  C15  H23  108.99  3.000
 2U5  H24  C15  S1   107.91  3.000
 2U5  H23  C15  S1   106.13  3.000
 2U5  H24  C15  C13  112.73  3.000
 2U5  H23  C15  C13  109.09  3.000
 2U5  S1   C15  C13  111.75  3.000
 2U5  C22  S1   O5   108.42  3.000
 2U5  C22  S1   O4   107.71  3.000
 2U5  O5   S1   O4   117.28  3.000
 2U5  O4   S1   C15  109.09  3.000
 2U5  C22  S1   C15  106.00  3.000
 2U5  O5   S1   C15  107.78  3.000
 2U5  C23  C22  C25  111.08  3.000
 2U5  C25  C22  C24  111.50  3.000
 2U5  C23  C22  C24  110.47  3.000
 2U5  C25  C22  S1   108.64  3.000
 2U5  C23  C22  S1   105.32  3.000
 2U5  C24  C22  S1   109.62  3.000
 2U5  H27  C24  H26  107.68  3.000
 2U5  H27  C24  H25  108.85  3.000
 2U5  H26  C24  H25  107.05  3.000
 2U5  H27  C24  C22  112.12  3.000
 2U5  H26  C24  C22  108.24  3.000
 2U5  H25  C24  C22  112.65  3.000
 2U5  H30  C25  H29  107.20  3.000
 2U5  H30  C25  H28  108.73  3.000
 2U5  H29  C25  H28  107.77  3.000
 2U5  H30  C25  C22  112.28  3.000
 2U5  H29  C25  C22  108.55  3.000
 2U5  H28  C25  C22  112.09  3.000
 2U5  H33  C23  H32  107.81  3.000
 2U5  H33  C23  H31  108.90  3.000
 2U5  H32  C23  H31  107.72  3.000
 2U5  H33  C23  C22  112.32  3.000
 2U5  H32  C23  C22  108.03  3.000
 2U5  H31  C23  C22  111.88  3.000
 2U5  H34  C1   C6   107.78  3.000
 2U5  H34  C1   N1   107.02  3.000
 2U5  C6   C1   N1   111.49  3.000
 2U5  H34  C1   C2   107.56  3.000
 2U5  N1   C1   C2   113.86  3.000
 2U5  C6   C1   C2   108.87  3.000
 2U5  C21  C6   C17  118.66  3.000
 2U5  C21  C6   C1   120.31  3.000
 2U5  C17  C6   C1   120.97  3.000
 2U5  H35  C17  C18  118.56  3.000
 2U5  H35  C17  C6   120.32  3.000
 2U5  C18  C17  C6   121.12  3.000
 2U5  H36  C18  C19  120.74  3.000
 2U5  H36  C18  C17  120.26  3.000
 2U5  C19  C18  C17  119.00  3.000
 2U5  C20  C19  CL2  119.56  3.000
 2U5  C20  C19  C18  121.09  3.000
 2U5  CL2  C19  C18  119.35  3.000
 2U5  H37  C20  C21  120.34  3.000
 2U5  H37  C20  C19  120.67  3.000
 2U5  C21  C20  C19  118.99  3.000
 2U5  H38  C21  C20  118.95  3.000
 2U5  H38  C21  C6   119.92  3.000
 2U5  C20  C21  C6   121.13  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
 2U5  CONST_01  C9   C8   C7   C12     0.00   0.0  0
 2U5  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 2U5  CONST_03  C8   C7   C12  C11     0.00   0.0  0
 2U5  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 2U5  CONST_05  C7   C12  C11  C10     0.00   0.0  0
 2U5  CONST_06  C7   C8   C9   C10     0.00   0.0  0
 2U5  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 2U5  CONST_08  C29  C30  N2   C26     0.00   0.0  0
 2U5  CONST_09  C30  N2   C26  C27     0.00   0.0  0
 2U5  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 2U5  CONST_11  N2   C26  C27  C28     0.00   0.0  0
 2U5  CONST_12  N2   C30  C29  C28     0.00   0.0  0
 2U5  CONST_13  C19  C18  C17  C6      0.00   0.0  0
 2U5  CONST_14  C19  C20  C21  C6      0.00   0.0  0
 2U5  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 2U5  CONST_16  C20  C21  C6   C17     0.00   0.0  0
 2U5  CONST_17  C21  C20  C19  C18     0.00   0.0  0
 2U5  CONST_18  C21  C6   C17  C18     0.00   0.0  0
 2U5  CONST_19  C2   C7   C12  C11   180.00   0.0  0
 2U5  CONST_20  C2   C7   C8   C9    180.00   0.0  0
 2U5  CONST_21  C18  C17  C6   C1    180.00   0.0  0
 2U5  CONST_22  C20  C21  C6   C1    180.00   0.0  0
 2U5  CONST_23  C1   N1   C5   C4      0.00   0.0  0
 2U5  CONST_24  C7   C12  C11  CL1   180.00   0.0  0
 2U5  CONST_25  C9   C10  C11  CL1   180.00   0.0  0
 2U5  CONST_26  C28  C27  C26  C16   180.00   0.0  0
 2U5  CONST_27  C30  N2   C26  C16   180.00   0.0  0
 2U5  CONST_28  C31  C29  C28  C27   180.00   0.0  0
 2U5  CONST_29  N2   C30  C29  C31   180.00   0.0  0
 2U5  CONST_30  CL2  C19  C18  C17   180.00   0.0  0
 2U5  CONST_31  C21  C20  C19  CL2   180.00   0.0  0
 2U5  CONST_32  C13  N1   C5   C4    180.00   0.0  0
 2U5  CONST_33  C1   N1   C5   O1    180.00   0.0  0
 2U5  CONST_34  H4   C8   C7   C12   180.00   0.0  0
 2U5  CONST_35  H2   C10  C11  C12   180.00   0.0  0
 2U5  CONST_36  H3   C9   C10  C11   180.00   0.0  0
 2U5  CONST_37  H1   C12  C11  C10   180.00   0.0  0
 2U5  CONST_38  H11  C28  C27  C26   180.00   0.0  0
 2U5  CONST_39  H13  C30  N2   C26   180.00   0.0  0
 2U5  CONST_40  H10  C27  C28  C29   180.00   0.0  0
 2U5  CONST_41  H35  C17  C6   C1      0.00   0.0  0
 2U5  CONST_42  H38  C21  C6   C1      0.00   0.0  0
 2U5  CONST_43  H36  C18  C17  C6    180.00   0.0  0
 2U5  CONST_44  H37  C20  C21  C6    180.00   0.0  0
 2U5  CONST_45  C13  N1   C5   O1      0.00   0.0  0
 2U5  Var_01    C27  C26  C16  C4     92.79  30.0  2
 2U5  Var_02    C33  C32  C14  C13  -114.94  30.0  1
 2U5  Var_03    H21  C33  C32  C14  -107.02  30.0  1
 2U5  Var_04    O2   C31  C29  C28    -0.90  30.0  2
 2U5  Var_05    O5   S1   C15  C13    55.47  30.0  3
 2U5  Var_06    C24  C22  S1   C15   -63.01  30.0  3
 2U5  Var_07    H25  C24  C22  S1     65.08  30.0  3
 2U5  Var_08    H31  C23  C22  S1     62.50  30.0  3
 2U5  Var_09    H28  C25  C22  S1     55.67  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2U5  chir_01  C2   C1   C7   C3   negativ
 2U5  chir_02  C4   C3   C16  C5   positiv
 2U5  chir_03  C13  N1   C15  C14  positiv
 2U5  chir_05  C1   C6   N1   C2   negativ
 2U5  chir_06  C14  C32  C33  C13  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
 2U5  plan-1  C12  0.020
 2U5  plan-1  C11  0.020
 2U5  plan-1  CL1  0.020
 2U5  plan-1  C10  0.020
 2U5  plan-1  C9   0.020
 2U5  plan-1  C8   0.020
 2U5  plan-1  C7   0.020
 2U5  plan-1  C2   0.020
 2U5  plan-1  H1   0.020
 2U5  plan-1  H2   0.020
 2U5  plan-1  H3   0.020
 2U5  plan-1  H4   0.020
 2U5  plan-2  C16  0.020
 2U5  plan-2  C26  0.020
 2U5  plan-2  C27  0.020
 2U5  plan-2  C28  0.020
 2U5  plan-2  C29  0.020
 2U5  plan-2  C31  0.020
 2U5  plan-2  C30  0.020
 2U5  plan-2  N2   0.020
 2U5  plan-2  H10  0.020
 2U5  plan-2  H11  0.020
 2U5  plan-2  H13  0.020
 2U5  plan-3  C4   0.020
 2U5  plan-3  C5   0.020
 2U5  plan-3  O1   0.020
 2U5  plan-3  N1   0.020
 2U5  plan-3  C13  0.020
 2U5  plan-3  C1   0.020
 2U5  plan-4  C1   0.020
 2U5  plan-4  C6   0.020
 2U5  plan-4  C17  0.020
 2U5  plan-4  C18  0.020
 2U5  plan-4  C19  0.020
 2U5  plan-4  CL2  0.020
 2U5  plan-4  C20  0.020
 2U5  plan-4  C21  0.020
 2U5  plan-4  H35  0.020
 2U5  plan-4  H36  0.020
 2U5  plan-4  H37  0.020
 2U5  plan-4  H38  0.020
 2U5  plan-5  C29  0.020
 2U5  plan-5  C31  0.020
 2U5  plan-5  O3   0.020
 2U5  plan-5  O2   0.020

