# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 05:44:56 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
#
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
 9U8  9U8  'ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate'  ligand  88  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9U8
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
 9U8  C3   C  CH1   0  -0.409   -6.3183  -1.1409  -0.7051
 9U8  C31  C  CR16  0  -0.139    6.2228  -3.7097  -1.6329
 9U8  C4   C  CH2   0  -0.421   -6.0443  -0.8102   0.7551
 9U8  C5   C  CH2   0  -0.295   -4.6819  -1.3336   1.1802
 9U8  O1   O  O     0  -0.449   -8.4348  -0.0047  -0.4685
 9U8  N2   N  NH1   0  -0.634    1.7192   1.4026   0.5850
 9U8  C    C  CH3   0  -0.687   -9.1212  -0.8691  -4.4709
 9U8  O    O  O2    0  -0.457   -7.8939  -0.9101  -2.4325
 9U8  C2   C  C     0   0.629   -7.6591  -0.6153  -1.1621
 9U8  C7   C  CH2   0  -0.422   -5.1743  -0.6067  -1.5708
 9U8  C6   C  CH2   0  -0.318   -3.8311  -1.1266  -1.0793
 9U8  N    N  NT    0  -0.497   -3.6263  -0.8157   0.3249
 9U8  C8   C  C     0   0.756   -2.4058  -0.5614   0.8937
 9U8  O2   O  O     0  -0.535   -2.2404  -0.5824   2.1079
 9U8  N1   N  NH1   0  -0.683   -1.3900  -0.2149   0.0494
 9U8  C9   C  CH1   0  -0.212   -0.0170  -0.2668   0.4714
 9U8  C10  C  CH2   0  -0.525    0.6453  -1.6076   0.0789
 9U8  C11  C  CR6   0   0.119   -0.1060  -2.7729   0.6497
 9U8  C12  C  CR16  0  -0.275    0.1163  -3.2008   1.9560
 9U8  C13  C  CR16  0  -0.326   -0.6258  -4.2241   2.5192
 9U8  C14  C  CR6   0   0.338   -1.6296  -4.8443   1.7776
 9U8  O3   O  OH1   0  -0.636   -2.3305  -5.8339   2.3707
 9U8  C15  C  CR16  0  -0.365   -1.8635  -4.4339   0.4693
 9U8  C16  C  CR16  0  -0.294   -1.1028  -3.4112  -0.0798
 9U8  C17  C  C     0   0.562    0.7575   0.8691  -0.1845
 9U8  O4   O  O     0  -0.485    0.5368   1.1994  -1.3397
 9U8  C18  C  CH1   0  -0.106    2.6601   2.4212   0.1614
 9U8  C19  C  CH2   0  -0.408    2.4434   3.7234   0.9291
 9U8  C20  C  CH2   0  -0.514    1.0427   4.3073   0.7450
 9U8  C21  C  CR6   0   0.141    0.8922   5.6163   1.4680
 9U8  C22  C  CR16  0  -0.316    1.1108   6.8259   0.8128
 9U8  C23  C  CR16  0  -0.240    1.0125   8.0335   1.4920
 9U8  C24  C  CR16  0  -0.274    0.6933   8.0490   2.8435
 9U8  C25  C  CR16  0  -0.240    0.4739   6.8490   3.5085
 9U8  C26  C  CR16  0  -0.310    0.5730   5.6450   2.8246
 9U8  C27  C  CH2   0  -0.431    4.0942   1.9197   0.3435
 9U8  C28  C  CH2   0  -0.617    4.3585   0.6794  -0.4966
 9U8  S    S  S     0   1.221    5.9988   0.0422  -0.1747
 9U8  O5   O  OS    0  -0.666    6.9811   1.0266  -0.6183
 9U8  O6   O  OS    0  -0.668    6.0532  -0.4338   1.2067
 9U8  C29  C  CR6   0   0.039    6.1006  -1.3853  -1.2530
 9U8  N3   N  N     0  -0.382    6.1399  -1.0858  -2.5374
 9U8  C33  C  CR16  0  -0.064    6.2200  -2.0934  -3.3931
 9U8  C32  C  CR16  0  -0.305    6.2686  -3.4224  -2.9861
 9U8  C30  C  CR16  0  -0.285    6.1301  -2.6612  -0.7249
 9U8  H1   H  HCH1  0   0.275   -6.3492  -2.2326  -0.8235
 9U8  H3   H  HCH2  0   0.232   -6.0774   0.2723   0.9039
 9U8  H4   H  HCH2  0   0.247   -6.8044  -1.2506   1.4029
 9U8  H5   H  HCH2  0   0.265   -4.4833  -1.0493   2.2086
 9U8  H6   H  HCH2  0   0.221   -4.6788  -2.4314   1.1417
 9U8  H7   H  HNH1  0   0.403    1.7744   1.1073   1.5488
 9U8  H8   H  HCH3  0   0.235   -8.2997  -0.4003  -5.0126
 9U8  H9   H  HCH3  0   0.236   -9.0447  -1.9500  -4.5893
 9U8  H10  H  HCH3  0   0.239  -10.0534  -0.5481  -4.9350
 9U8  H11  H  HCH2  0   0.234   -9.2189   0.6160  -2.9110
 9U8  H12  H  HCH2  0   0.234   -9.9681  -0.9251  -2.4887
 9U8  H13  H  HCH2  0   0.258   -5.2959  -0.9034  -2.6126
 9U8  H14  H  HCH2  0   0.239   -5.1677   0.4866  -1.5386
 9U8  H15  H  HCH2  0   0.234   -3.7782  -2.2131  -1.2306
 9U8  H16  H  HCH2  0   0.258   -3.0631  -0.6820  -1.7069
 9U8  H17  H  HNH1  0   0.389   -1.5265  -0.2347  -0.9464
 9U8  H18  H  HCH1  0   0.285    0.0088  -0.1654   1.5563
 9U8  H19  H  HCH2  0   0.259    0.6770  -1.6779  -1.0117
 9U8  H20  H  HCH2  0   0.256    1.6812  -1.6098   0.4280
 9U8  H21  H  HCR6  0   0.244    0.8854  -2.7239   2.5533
 9U8  H22  H  HCR6  0   0.258   -0.4337  -4.5442   3.5359
 9U8  H23  H  HOH1  0   0.472   -2.9934  -6.1851   1.7661
 9U8  H24  H  HCR6  0   0.265   -2.6338  -4.9101  -0.1270
 9U8  H25  H  HCR6  0   0.247   -1.2954  -3.1102  -1.1032
 9U8  H26  H  HCH1  0   0.264    2.4795   2.6025  -0.9001
 9U8  H27  H  HCH2  0   0.235    2.6365   3.5556   1.9943
 9U8  H28  H  HCH2  0   0.245    3.1864   4.4503   0.5908
 9U8  H29  H  HCH2  0   0.244    0.8449   4.4452  -0.3211
 9U8  H30  H  HCH2  0   0.244    0.3005   3.5969   1.1157
 9U8  H31  H  HCR6  0   0.246    1.3555   6.8229  -0.2433
 9U8  H32  H  HCR6  0   0.253    1.1833   8.9631   0.9640
 9U8  H33  H  HCR6  0   0.253    0.6115   8.9888   3.3743
 9U8  H34  H  HCR6  0   0.253    0.2228   6.8509   4.5616
 9U8  H35  H  HCR6  0   0.245    0.3965   4.7133   3.3506
 9U8  H36  H  HCH2  0   0.270    4.7807   2.7173   0.0552
 9U8  H37  H  HCH2  0   0.257    4.2697   1.7076   1.4017
 9U8  H38  H  HCH2  0   0.293    3.6636  -0.1286  -0.2605
 9U8  H39  H  HCH2  0   0.311    4.2951   0.8902  -1.5655
 9U8  H40  H  HCR6  0   0.285    6.2486  -1.8378  -4.4452
 9U8  H41  H  HCR6  0   0.289    6.3386  -4.2101  -3.7227
 9U8  H42  H  HCR6  0   0.300    6.0868  -2.8377   0.3399
 9U8  H2   H  HCR6  0   0.293    6.2562  -4.7324  -1.2828
 9U8  C1   C  CH2   0  -0.180   -9.1289  -0.4669  -3.0162

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
 9U8  C    C1   single    1.509  0.020  1.509
 9U8  C1   O    single    1.436  0.020  1.436
 9U8  O    C2   single    1.325  0.020  1.325
 9U8  C2   C3   single    1.511  0.020  1.511
 9U8  C2   O1   double    1.206  0.020  1.206
 9U8  C3   C4   single    1.522  0.020  1.522
 9U8  C3   C7   single    1.531  0.020  1.531
 9U8  C4   C5   single    1.520  0.020  1.520
 9U8  C5   N    single    1.454  0.020  1.454
 9U8  C7   C6   single    1.522  0.020  1.522
 9U8  C6   N    single    1.453  0.020  1.453
 9U8  N    C8   single    1.370  0.020  1.370
 9U8  C24  C25  aromatic  1.389  0.020  1.389
 9U8  C24  C23  aromatic  1.389  0.020  1.389
 9U8  C25  C26  aromatic  1.388  0.020  1.388
 9U8  C23  C22  aromatic  1.389  0.020  1.389
 9U8  C8   O2   double    1.226  0.020  1.226
 9U8  C8   N1   single    1.366  0.020  1.366
 9U8  C26  C21  aromatic  1.394  0.020  1.394
 9U8  C22  C21  aromatic  1.393  0.020  1.393
 9U8  C21  C20  single    1.503  0.020  1.503
 9U8  N1   C9   single    1.437  0.020  1.437
 9U8  O3   C14  single    1.350  0.020  1.350
 9U8  C13  C14  aromatic  1.394  0.020  1.394
 9U8  C13  C12  aromatic  1.384  0.020  1.384
 9U8  C20  C19  single    1.529  0.020  1.529
 9U8  C14  C15  aromatic  1.391  0.020  1.391
 9U8  C9   C17  single    1.523  0.020  1.523
 9U8  C9   C10  single    1.546  0.020  1.546
 9U8  C12  C11  aromatic  1.392  0.020  1.392
 9U8  C15  C16  aromatic  1.388  0.020  1.388
 9U8  C11  C16  aromatic  1.390  0.020  1.390
 9U8  C11  C10  single    1.499  0.020  1.499
 9U8  C31  C32  aromatic  1.384  0.020  1.384
 9U8  C31  C30  aromatic  1.390  0.020  1.390
 9U8  C17  N2   single    1.342  0.020  1.342
 9U8  C17  O4   double    1.222  0.020  1.222
 9U8  C19  C18  single    1.527  0.020  1.527
 9U8  N2   C18  single    1.450  0.020  1.450
 9U8  C32  C33  aromatic  1.391  0.020  1.391
 9U8  C30  C29  aromatic  1.381  0.020  1.381
 9U8  C18  C27  single    1.530  0.020  1.530
 9U8  C33  N3   aromatic  1.324  0.020  1.324
 9U8  C29  N3   aromatic  1.319  0.020  1.319
 9U8  C29  S    single    1.792  0.020  1.792
 9U8  C28  C27  single    1.521  0.020  1.521
 9U8  C28  S    single    1.789  0.020  1.789
 9U8  S    O6   double    1.462  0.020  1.462
 9U8  S    O5   double    1.460  0.020  1.460
 9U8  C3   H1   single    0.970  0.020  1.090
 9U8  C31  H2   single    0.930  0.020  1.080
 9U8  C4   H3   single    0.970  0.020  1.090
 9U8  C4   H4   single    0.970  0.020  1.090
 9U8  C5   H5   single    0.970  0.020  1.090
 9U8  C5   H6   single    0.970  0.020  1.090
 9U8  N2   H7   single    0.860  0.020  1.020
 9U8  C    H8   single    0.970  0.020  1.090
 9U8  C    H9   single    0.970  0.020  1.090
 9U8  C    H10  single    0.970  0.020  1.090
 9U8  C1   H11  single    0.970  0.020  1.090
 9U8  C1   H12  single    0.970  0.020  1.090
 9U8  C7   H13  single    0.970  0.020  1.090
 9U8  C7   H14  single    0.970  0.020  1.090
 9U8  C6   H15  single    0.970  0.020  1.090
 9U8  C6   H16  single    0.970  0.020  1.090
 9U8  N1   H17  single    0.890  0.020  1.040
 9U8  C9   H18  single    0.970  0.020  1.090
 9U8  C10  H19  single    0.970  0.020  1.090
 9U8  C10  H20  single    0.970  0.020  1.090
 9U8  C12  H21  single    0.930  0.020  1.080
 9U8  C13  H22  single    0.930  0.020  1.080
 9U8  O3   H23  single    0.850  0.020  0.980
 9U8  C15  H24  single    0.930  0.020  1.080
 9U8  C16  H25  single    0.930  0.020  1.080
 9U8  C18  H26  single    0.970  0.020  1.090
 9U8  C19  H27  single    0.970  0.020  1.090
 9U8  C19  H28  single    0.970  0.020  1.090
 9U8  C20  H29  single    0.970  0.020  1.090
 9U8  C20  H30  single    0.970  0.020  1.090
 9U8  C22  H31  single    0.930  0.020  1.080
 9U8  C23  H32  single    0.930  0.020  1.080
 9U8  C24  H33  single    0.930  0.020  1.080
 9U8  C25  H34  single    0.930  0.020  1.080
 9U8  C26  H35  single    0.930  0.020  1.080
 9U8  C27  H36  single    0.970  0.020  1.090
 9U8  C27  H37  single    0.970  0.020  1.090
 9U8  C28  H38  single    0.970  0.020  1.090
 9U8  C28  H39  single    0.970  0.020  1.090
 9U8  C33  H40  single    0.930  0.020  1.080
 9U8  C32  H41  single    0.930  0.020  1.080
 9U8  C30  H42  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
 9U8  H1   C3   C7   107.86  3.000
 9U8  H1   C3   C2   106.75  3.000
 9U8  C7   C3   C2   111.76  3.000
 9U8  H1   C3   C4   108.93  3.000
 9U8  C7   C3   C4   109.40  3.000
 9U8  C2   C3   C4   111.99  3.000
 9U8  H2   C31  C30  120.26  3.000
 9U8  H2   C31  C32  120.78  3.000
 9U8  C30  C31  C32  118.97  3.000
 9U8  H4   C4   H3   107.32  3.000
 9U8  H4   C4   C5   108.62  3.000
 9U8  H3   C4   C5   109.27  3.000
 9U8  H4   C4   C3   110.87  3.000
 9U8  H3   C4   C3   109.90  3.000
 9U8  C5   C4   C3   110.78  3.000
 9U8  H6   C5   H5   107.13  3.000
 9U8  H6   C5   N    109.47  3.000
 9U8  H5   C5   N    109.34  3.000
 9U8  H6   C5   C4   109.69  3.000
 9U8  H5   C5   C4   109.80  3.000
 9U8  N    C5   C4   111.32  3.000
 9U8  H7   N2   C18  116.68  3.000
 9U8  H7   N2   C17  118.05  3.000
 9U8  C18  N2   C17  125.22  3.000
 9U8  H10  C    H9   107.81  3.000
 9U8  H10  C    H8   107.84  3.000
 9U8  H9   C    H8   108.64  3.000
 9U8  H10  C    C1   109.13  3.000
 9U8  H9   C    C1   111.67  3.000
 9U8  H8   C    C1   111.61  3.000
 9U8  C2   O    C1   118.25  3.000
 9U8  O    C2   O1   123.35  3.000
 9U8  O1   C2   C3   124.94  3.000
 9U8  O    C2   C3   111.71  3.000
 9U8  H14  C7   H13  107.51  3.000
 9U8  H14  C7   C6   109.06  3.000
 9U8  H13  C7   C6   108.31  3.000
 9U8  H14  C7   C3   109.68  3.000
 9U8  H13  C7   C3   111.23  3.000
 9U8  C6   C7   C3   110.96  3.000
 9U8  H16  C6   H15  106.93  3.000
 9U8  H16  C6   N    111.77  3.000
 9U8  H15  C6   N    109.76  3.000
 9U8  H16  C6   C7   107.30  3.000
 9U8  H15  C6   C7   109.63  3.000
 9U8  N    C6   C7   111.31  3.000
 9U8  C8   N    C6   124.51  3.000
 9U8  C8   N    C5   117.94  3.000
 9U8  C6   N    C5   112.95  3.000
 9U8  N1   C8   O2   121.10  3.000
 9U8  N1   C8   N    116.93  3.000
 9U8  O2   C8   N    121.89  3.000
 9U8  H17  N1   C9   114.82  3.000
 9U8  H17  N1   C8   120.43  3.000
 9U8  C9   N1   C8   121.33  3.000
 9U8  H18  C9   C17  110.32  3.000
 9U8  H18  C9   C10  108.86  3.000
 9U8  C17  C9   C10  108.64  3.000
 9U8  H18  C9   N1   108.15  3.000
 9U8  C10  C9   N1   111.47  3.000
 9U8  C17  C9   N1   109.41  3.000
 9U8  H20  C10  H19  106.92  3.000
 9U8  H20  C10  C11  110.59  3.000
 9U8  H19  C10  C11  110.14  3.000
 9U8  H20  C10  C9   109.06  3.000
 9U8  H19  C10  C9   108.75  3.000
 9U8  C11  C10  C9   111.27  3.000
 9U8  C16  C11  C12  117.75  3.000
 9U8  C16  C11  C10  121.08  3.000
 9U8  C12  C11  C10  121.06  3.000
 9U8  H21  C12  C13  118.78  3.000
 9U8  H21  C12  C11  119.66  3.000
 9U8  C13  C12  C11  121.56  3.000
 9U8  H22  C13  C14  119.72  3.000
 9U8  H22  C13  C12  120.36  3.000
 9U8  C14  C13  C12  119.92  3.000
 9U8  C15  C14  O3   122.84  3.000
 9U8  C15  C14  C13  119.36  3.000
 9U8  O3   C14  C13  117.80  3.000
 9U8  H23  O3   C14  110.41  3.000
 9U8  H24  C15  C16  119.70  3.000
 9U8  H24  C15  C14  120.47  3.000
 9U8  C16  C15  C14  119.83  3.000
 9U8  H25  C16  C15  118.74  3.000
 9U8  H25  C16  C11  119.68  3.000
 9U8  C15  C16  C11  121.57  3.000
 9U8  O4   C17  C9   121.13  3.000
 9U8  O4   C17  N2   124.34  3.000
 9U8  C9   C17  N2   114.45  3.000
 9U8  H26  C18  C27  108.98  3.000
 9U8  H26  C18  C19  108.88  3.000
 9U8  C27  C18  C19  110.65  3.000
 9U8  H26  C18  N2   107.06  3.000
 9U8  C27  C18  N2   110.07  3.000
 9U8  C19  C18  N2   111.10  3.000
 9U8  H28  C19  H27  106.44  3.000
 9U8  H28  C19  C20  109.36  3.000
 9U8  H27  C19  C20  109.70  3.000
 9U8  H28  C19  C18  108.36  3.000
 9U8  H27  C19  C18  109.47  3.000
 9U8  C20  C19  C18  113.28  3.000
 9U8  H30  C20  H29  106.86  3.000
 9U8  H30  C20  C21  109.58  3.000
 9U8  H29  C20  C21  109.95  3.000
 9U8  H30  C20  C19  109.47  3.000
 9U8  H29  C20  C19  109.36  3.000
 9U8  C21  C20  C19  111.50  3.000
 9U8  C26  C21  C22  118.42  3.000
 9U8  C22  C21  C20  120.95  3.000
 9U8  C26  C21  C20  120.60  3.000
 9U8  H31  C22  C23  119.65  3.000
 9U8  H31  C22  C21  119.43  3.000
 9U8  C23  C22  C21  120.92  3.000
 9U8  H32  C23  C24  120.09  3.000
 9U8  H32  C23  C22  119.79  3.000
 9U8  C24  C23  C22  120.12  3.000
 9U8  H33  C24  C25  120.21  3.000
 9U8  H33  C24  C23  120.28  3.000
 9U8  C25  C24  C23  119.50  3.000
 9U8  H34  C25  C26  119.82  3.000
 9U8  H34  C25  C24  120.04  3.000
 9U8  C26  C25  C24  120.14  3.000
 9U8  H35  C26  C25  119.64  3.000
 9U8  H35  C26  C21  119.45  3.000
 9U8  C25  C26  C21  120.91  3.000
 9U8  H37  C27  H36  107.25  3.000
 9U8  H37  C27  C28  110.39  3.000
 9U8  H36  C27  C28  109.92  3.000
 9U8  H37  C27  C18  109.22  3.000
 9U8  H36  C27  C18  108.59  3.000
 9U8  C28  C27  C18  111.36  3.000
 9U8  H39  C28  H38  108.54  3.000
 9U8  H39  C28  S    107.35  3.000
 9U8  H38  C28  S    106.33  3.000
 9U8  H39  C28  C27  111.92  3.000
 9U8  H38  C28  C27  111.93  3.000
 9U8  S    C28  C27  110.51  3.000
 9U8  C29  S    O6   107.89  3.000
 9U8  O6   S    O5   118.79  3.000
 9U8  C29  S    O5   108.43  3.000
 9U8  O5   S    C28  108.79  3.000
 9U8  O6   S    C28  108.66  3.000
 9U8  C29  S    C28  103.15  3.000
 9U8  C30  C29  N3   125.54  3.000
 9U8  N3   C29  S    114.00  3.000
 9U8  C30  C29  S    120.47  3.000
 9U8  C33  N3   C29  117.27  3.000
 9U8  H40  C33  C32  120.59  3.000
 9U8  H40  C33  N3   116.72  3.000
 9U8  C32  C33  N3   122.69  3.000
 9U8  H41  C32  C33  119.95  3.000
 9U8  H41  C32  C31  121.15  3.000
 9U8  C33  C32  C31  118.90  3.000
 9U8  H42  C30  C29  121.80  3.000
 9U8  H42  C30  C31  121.56  3.000
 9U8  C29  C30  C31  116.64  3.000
 9U8  H12  C1   H11  107.83  3.000
 9U8  H12  C1   O    109.58  3.000
 9U8  H11  C1   O    109.74  3.000
 9U8  H12  C1   C    110.96  3.000
 9U8  H11  C1   C    110.96  3.000
 9U8  O    C1   C    107.77  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
 9U8  CONST_01  N3   C33  C32  C31     0.00   0.0  0
 9U8  CONST_02  N3   C29  C30  C31     0.00   0.0  0
 9U8  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 9U8  CONST_04  C14  C15  C16  C11     0.00   0.0  0
 9U8  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 9U8  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 9U8  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 9U8  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 9U8  CONST_09  C24  C25  C26  C21     0.00   0.0  0
 9U8  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 9U8  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 9U8  CONST_12  C25  C26  C21  C22     0.00   0.0  0
 9U8  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 9U8  CONST_14  C26  C21  C22  C23     0.00   0.0  0
 9U8  CONST_15  C32  C31  C30  C29     0.00   0.0  0
 9U8  CONST_16  C32  C33  N3   C29     0.00   0.0  0
 9U8  CONST_17  C30  C31  C32  C33     0.00   0.0  0
 9U8  CONST_18  C30  C29  N3   C33     0.00   0.0  0
 9U8  CONST_19  S    C29  C30  C31   180.00   0.0  0
 9U8  CONST_20  C13  C12  C11  C10   180.00   0.0  0
 9U8  CONST_21  C15  C16  C11  C10   180.00   0.0  0
 9U8  CONST_22  O3   C14  C13  C12   180.00   0.0  0
 9U8  CONST_23  C16  C15  C14  O3    180.00   0.0  0
 9U8  CONST_24  C25  C26  C21  C20   180.00   0.0  0
 9U8  CONST_25  C23  C22  C21  C20   180.00   0.0  0
 9U8  CONST_26  C33  N3   C29  S     180.00   0.0  0
 9U8  CONST_27  H40  C33  C32  C31   180.00   0.0  0
 9U8  CONST_28  H22  C13  C12  C11   180.00   0.0  0
 9U8  CONST_29  H24  C15  C16  C11   180.00   0.0  0
 9U8  CONST_30  H25  C16  C11  C12   180.00   0.0  0
 9U8  CONST_31  H21  C12  C13  C14   180.00   0.0  0
 9U8  CONST_32  H34  C25  C26  C21   180.00   0.0  0
 9U8  CONST_33  H32  C23  C22  C21   180.00   0.0  0
 9U8  CONST_34  H33  C24  C23  C22   180.00   0.0  0
 9U8  CONST_35  H35  C26  C21  C22   180.00   0.0  0
 9U8  CONST_36  H31  C22  C23  C24   180.00   0.0  0
 9U8  CONST_37  H2   C31  C30  C29   180.00   0.0  0
 9U8  CONST_38  H41  C32  C33  N3    180.00   0.0  0
 9U8  CONST_39  H42  C30  C29  N3    180.00   0.0  0
 9U8  CONST_40  O2   C8   N    C5      0.00   0.0  0
 9U8  CONST_42  N1   C8   N    C5    180.00   0.0  0
 9U8  CONST_45  H17  N1   C8   N       0.00   0.0  0
 9U8  CONST_47  C18  N2   C17  C9    180.00   0.0  0
 9U8  CONST_48  C18  N2   C17  O4      0.00   0.0  0
 9U8  CONST_49  H7   N2   C17  C9      0.00   0.0  0
 9U8  Var_01    N    C5   C4   C3     56.15  30.0  1
 9U8  Var_02    N    C6   C7   C3    -55.19  30.0  1
 9U8  Var_03    C6   N    C5   C4    -57.19  30.0  1
 9U8  Var_04    C7   C6   N    C5     56.70  30.0  1
 9U8  Var_05    C12  C11  C10  C9    -83.49  30.0  3
 9U8  Var_06    C26  C21  C20  C19   -83.83  30.0  3
 9U8  Var_07    C30  C29  S    C28  -111.09  30.0  2
 9U8  Var_08    C21  C20  C19  C18  -177.53  30.0  1
 9U8  Var_09    C29  S    C28  C27  -179.76  30.0  3
 9U8  Var_10    S    C28  C27  C18  -175.79  30.0  1
 9U8  Var_11    H8   C    C1   O     -61.25  30.0  3
 9U8  Var_12    H11  C1   O    C2     56.44  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
 9U8  chir_01  C3   C2  C4   C7   positiv
 9U8  chir_02  C9   N1  C17  C10  positiv
 9U8  chir_03  C18  N2  C19  C27  negativ

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
 9U8  plan-1  C3   0.020
 9U8  plan-1  O1   0.020
 9U8  plan-1  O    0.020
 9U8  plan-1  C2   0.020
 9U8  plan-2  C31  0.020
 9U8  plan-2  S    0.020
 9U8  plan-2  C29  0.020
 9U8  plan-2  N3   0.020
 9U8  plan-2  C33  0.020
 9U8  plan-2  C32  0.020
 9U8  plan-2  C30  0.020
 9U8  plan-2  H40  0.020
 9U8  plan-2  H41  0.020
 9U8  plan-2  H42  0.020
 9U8  plan-2  H2   0.020
 9U8  plan-3  C10  0.020
 9U8  plan-3  C11  0.020
 9U8  plan-3  C12  0.020
 9U8  plan-3  C13  0.020
 9U8  plan-3  C14  0.020
 9U8  plan-3  O3   0.020
 9U8  plan-3  C15  0.020
 9U8  plan-3  C16  0.020
 9U8  plan-3  H21  0.020
 9U8  plan-3  H22  0.020
 9U8  plan-3  H24  0.020
 9U8  plan-3  H25  0.020
 9U8  plan-4  C20  0.020
 9U8  plan-4  C21  0.020
 9U8  plan-4  C22  0.020
 9U8  plan-4  C23  0.020
 9U8  plan-4  C24  0.020
 9U8  plan-4  C25  0.020
 9U8  plan-4  C26  0.020
 9U8  plan-4  H31  0.020
 9U8  plan-4  H32  0.020
 9U8  plan-4  H33  0.020
 9U8  plan-4  H34  0.020
 9U8  plan-4  H35  0.020
 9U8  plan-5  C5   0.020
 9U8  plan-5  C6   0.020
 9U8  plan-5  N    0.020
 9U8  plan-5  C8   0.020
 9U8  plan-5  O2   0.020
 9U8  plan-5  N1   0.020
 9U8  plan-5  C9   0.020
 9U8  plan-5  H17  0.020
 9U8  plan-6  N2   0.020
 9U8  plan-6  C9   0.020
 9U8  plan-6  C17  0.020
 9U8  plan-6  O4   0.020
 9U8  plan-6  C18  0.020
 9U8  plan-6  H7   0.020

