# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 05:53:53 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(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
 2OJ  2OJ  N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide  ligand  109  59  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2OJ
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
 2OJ  CL1  CL  CL    0  -0.060    6.5829  -5.8333  -1.0782
 2OJ  C2   C   CR5   0  -0.240    7.2182  -4.3073  -1.4859
 2OJ  S3   S   S2    0   0.300    6.2734  -2.8947  -1.2436
 2OJ  C4   C   CR15  0  -0.117    8.4462  -4.0384  -2.0051
 2OJ  C5   C   CR15  0  -0.196    8.6337  -2.6514  -2.2165
 2OJ  C6   C   CR5   0  -0.299    7.5475  -1.9028  -1.8557
 2OJ  C7   C   CR5   0   0.506    7.3740  -0.4758  -1.9304
 2OJ  O8   O   O     0  -0.345    8.4382   0.2647  -2.2556
 2OJ  N9   N   N     0  -0.165    8.0946   1.5837  -2.2631
 2OJ  C10  C   CR15  0  -0.513    6.3069   0.3376  -1.7227
 2OJ  C11  C   CR5   0   0.244    6.8330   1.6303  -1.9536
 2OJ  C12  C   CH2   0  -0.255    6.0870   2.9202  -1.8967
 2OJ  O13  O   O2    0  -0.470    5.1593   2.7782  -0.8425
 2OJ  C14  C   CR6   0   0.379    4.0577   3.5530  -0.8216
 2OJ  C15  C   CR16  0  -0.399    3.9640   4.7986  -1.4333
 2OJ  C16  C   CR16  0  -0.237    2.7665   5.4945  -1.3495
 2OJ  C17  C   CR16  0  -0.397    1.6759   4.9893  -0.6581
 2OJ  C19  C   CR6   0   0.122    2.9699   3.0195  -0.1296
 2OJ  N20  N   NH1   0  -0.717    3.0524   1.7278   0.4200
 2OJ  C21  C   C     0   0.574    2.3419   0.6886  -0.0782
 2OJ  C22  C   CH1   0  -0.409    2.4970  -0.6095   0.6835
 2OJ  C23  C   CH2   0  -0.424    2.5273  -1.8175  -0.2434
 2OJ  C24  C   CH2   0  -0.288    2.5627  -3.1062   0.5630
 2OJ  N25  N   NT    0  -0.408    1.4035  -3.2142   1.4331
 2OJ  C26  C   CH1   0  -0.038    1.2797  -4.5432   2.0374
 2OJ  C27  C   CH3   0  -0.703    0.2162  -4.5822   3.1313
 2OJ  C28  C   CH3   0  -0.669    0.9119  -5.5847   0.9815
 2OJ  C29  C   CH2   0  -0.277    1.4066  -2.1142   2.3834
 2OJ  C30  C   CH2   0  -0.418    1.3419  -0.7700   1.6742
 2OJ  O31  O   O     0  -0.475    1.6112   0.7979  -1.0478
 2OJ  C18  C   CR6   0   0.375    1.7836   3.7506  -0.0301
 2OJ  O32  O   O2    0  -0.468    0.8043   3.1823   0.6864
 2OJ  C33  C   CH2   0  -0.175   -0.5506   3.4221   0.3328
 2OJ  C34  C   CH2   0  -0.495   -1.3373   2.2068   0.7804
 2OJ  C35  C   CH2   0  -0.153   -2.8091   2.3161   0.4374
 2OJ  O36  O   O2    0  -0.490   -3.4245   1.0935   0.8180
 2OJ  C37  C   CH1   0   0.311   -4.5190   0.7023   0.1001
 2OJ  O38  O   O2    0  -0.492   -5.6719   1.2872   0.6554
 2OJ  C46  C   CH1   0  -0.023   -4.6421  -0.8180   0.1958
 2OJ  O47  O   O2    0  -0.471   -3.5289  -1.4091  -0.4496
 2OJ  C85  C   C     0   0.575   -2.5112  -1.8977   0.2789
 2OJ  O86  O   O     0  -0.430   -2.5285  -1.9790   1.4773
 2OJ  C87  C   CH3   0  -0.815   -1.3822  -2.3162  -0.6095
 2OJ  C44  C   CH1   0  -0.020   -5.8933  -1.2507  -0.5479
 2OJ  O45  O   O2    0  -0.467   -6.1035  -2.6389  -0.3408
 2OJ  C88  C   C     0   0.562   -6.0268  -3.4895  -1.3743
 2OJ  C89  C   CH3   0  -0.776   -6.3241  -4.8883  -0.9303
 2OJ  O90  O   O     0  -0.435   -5.7654  -3.1546  -2.4984
 2OJ  C42  C   CH1   0   0.002   -7.1063  -0.5047  -0.0087
 2OJ  O42  O   O2    0  -0.470   -8.1996  -0.8561  -0.8457
 2OJ  C91  C   C     0   0.563   -9.3584  -1.2551  -0.3005
 2OJ  C92  C   CH3   0  -0.772  -10.3178  -1.7051  -1.3569
 2OJ  O93  O   O     0  -0.434   -9.5702  -1.2503   0.8827
 2OJ  C39  C   CH1   0  -0.032   -6.8478   1.0068  -0.0685
 2OJ  C40  C   CH2   0  -0.178   -7.9768   1.7924   0.5612
 2OJ  O41  O   O2    0  -0.452   -7.6610   3.1720   0.4010
 2OJ  C94  C   C     0   0.569   -8.5465   4.0637   0.8405
 2OJ  O96  O   O     0  -0.451   -9.5889   3.7542   1.3599
 2OJ  C95  C   CH3   0  -0.770   -8.0690   5.4665   0.6181
 2OJ  H1   H   HCR5  0   0.298    9.1841  -4.7943  -2.2278
 2OJ  H2   H   HCR5  0   0.287    9.5413  -2.2328  -2.6263
 2OJ  H3   H   HCR5  0   0.276    5.2988   0.0707  -1.4545
 2OJ  H4   H   HCH2  0   0.266    6.7731   3.7563  -1.7341
 2OJ  H5   H   HCH2  0   0.266    5.5733   3.0862  -2.8500
 2OJ  H6   H   HCR6  0   0.282    4.8019   5.2272  -1.9669
 2OJ  H7   H   HCR6  0   0.266    2.6844   6.4609  -1.8291
 2OJ  H8   H   HCR6  0   0.277    0.7621   5.5657  -0.5998
 2OJ  H9   H   HNH1  0   0.403    3.6961   1.5608   1.1779
 2OJ  H10  H   HCH1  0   0.247    3.4310  -0.5897   1.2587
 2OJ  H11  H   HCH2  0   0.238    1.6415  -1.8199  -0.8808
 2OJ  H12  H   HCH2  0   0.227    3.3985  -1.7790  -0.9033
 2OJ  H13  H   HCH2  0   0.239    2.5871  -3.9448  -0.1315
 2OJ  H14  H   HCH2  0   0.185    3.5034  -3.1512   1.1432
 2OJ  H16  H   HCH1  0   0.187    2.2406  -4.8418   2.4938
 2OJ  H17  H   HCH3  0   0.236    0.0315  -5.6167   3.4212
 2OJ  H18  H   HCH3  0   0.234    0.5105  -4.0481   4.0339
 2OJ  H19  H   HCH3  0   0.228   -0.7249  -4.1596   2.7720
 2OJ  H20  H   HCH3  0   0.230    1.6384  -5.6654   0.1742
 2OJ  H21  H   HCH3  0   0.226    0.8391  -6.5703   1.4425
 2OJ  H22  H   HCH3  0   0.221   -0.0569  -5.3465   0.5386
 2OJ  H23  H   HCH2  0   0.249    0.5357  -2.1833   3.0312
 2OJ  H24  H   HCH2  0   0.184    2.2988  -2.1431   3.0351
 2OJ  H25  H   HCH2  0   0.241    1.3562   0.0321   2.4159
 2OJ  H26  H   HCH2  0   0.237    0.3907  -0.6997   1.1423
 2OJ  H27  H   HCH2  0   0.228   -0.9167   4.3348   0.8149
 2OJ  H28  H   HCH2  0   0.226   -0.6438   3.5584  -0.7497
 2OJ  H29  H   HCH2  0   0.244   -0.9213   1.3260   0.2854
 2OJ  H30  H   HCH2  0   0.244   -1.2184   2.0672   1.8581
 2OJ  H31  H   HCH2  0   0.225   -3.2761   3.1584   0.9577
 2OJ  H32  H   HCH2  0   0.218   -2.9358   2.4843  -0.6386
 2OJ  H33  H   HCH1  0   0.209   -4.4312   0.9955  -0.9621
 2OJ  H34  H   HCH1  0   0.281   -4.7021  -1.1160   1.2467
 2OJ  H35  H   HCH3  0   0.264   -0.9489  -1.4364  -1.0902
 2OJ  H36  H   HCH3  0   0.286   -0.6042  -2.8101  -0.0309
 2OJ  H37  H   HCH3  0   0.271   -1.7352  -2.9728  -1.4051
 2OJ  H38  H   HCH1  0   0.284   -5.7778  -1.0342  -1.6145
 2OJ  H39  H   HCH3  0   0.276   -5.6811  -5.1783  -0.0996
 2OJ  H40  H   HCH3  0   0.276   -7.3544  -4.9586  -0.5786
 2OJ  H41  H   HCH3  0   0.267   -6.1847  -5.5838  -1.7525
 2OJ  H42  H   HCH1  0   0.283   -7.2945  -0.8009   1.0278
 2OJ  H43  H   HCH3  0   0.275  -10.3661  -0.9897  -2.1767
 2OJ  H44  H   HCH3  0   0.278   -9.9836  -2.6561  -1.7757
 2OJ  H45  H   HCH3  0   0.269  -11.3086  -1.8421  -0.9339
 2OJ  H46  H   HCH1  0   0.258   -6.7370   1.3099  -1.1216
 2OJ  H47  H   HCH2  0   0.252   -8.9209   1.5626   0.0641
 2OJ  H48  H   HCH2  0   0.251   -8.0747   1.5385   1.6203
 2OJ  H49  H   HCH3  0   0.271   -7.7466   5.6109  -0.4125
 2OJ  H50  H   HCH3  0   0.264   -8.8572   6.1760   0.8532
 2OJ  H51  H   HCH3  0   0.277   -7.2101   5.6730   1.2586

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
 2OJ  O86  C85  double    1.201  0.020  1.201
 2OJ  C87  C85  single    1.496  0.020  1.496
 2OJ  C85  O47  single    1.344  0.020  1.344
 2OJ  O47  C46  single    1.416  0.020  1.416
 2OJ  O96  C94  double    1.205  0.020  1.205
 2OJ  C37  O38  single    1.407  0.020  1.407
 2OJ  C37  C46  single    1.528  0.020  1.528
 2OJ  C37  O36  single    1.366  0.020  1.366
 2OJ  C28  C26  single    1.528  0.020  1.528
 2OJ  C94  C95  single    1.498  0.020  1.498
 2OJ  C94  O41  single    1.331  0.020  1.331
 2OJ  O38  C39  single    1.409  0.020  1.409
 2OJ  C46  C44  single    1.518  0.020  1.518
 2OJ  C35  O36  single    1.421  0.020  1.421
 2OJ  C35  C34  single    1.515  0.020  1.515
 2OJ  O90  C88  double    1.202  0.020  1.202
 2OJ  C29  N25  single    1.454  0.020  1.454
 2OJ  C29  C30  single    1.521  0.020  1.521
 2OJ  C44  O45  single    1.419  0.020  1.419
 2OJ  C44  C42  single    1.523  0.020  1.523
 2OJ  C88  C89  single    1.497  0.020  1.497
 2OJ  C88  O45  single    1.341  0.020  1.341
 2OJ  O41  C40  single    1.424  0.020  1.424
 2OJ  C39  C40  single    1.513  0.020  1.513
 2OJ  C39  C42  single    1.535  0.020  1.535
 2OJ  C26  N25  single    1.465  0.020  1.465
 2OJ  C26  C27  single    1.526  0.020  1.526
 2OJ  N25  C24  single    1.454  0.020  1.454
 2OJ  C34  C33  single    1.515  0.020  1.515
 2OJ  CL1  C2   single    1.703  0.020  1.703
 2OJ  C30  C22  single    1.530  0.020  1.530
 2OJ  C33  O32  single    1.421  0.020  1.421
 2OJ  C42  O42  single    1.421  0.020  1.421
 2OJ  C4   C2   aromatic  1.360  0.020  1.360
 2OJ  C4   C5   aromatic  1.415  0.020  1.415
 2OJ  O32  C18  single    1.340  0.020  1.340
 2OJ  C2   S3   aromatic  1.717  0.020  1.717
 2OJ  C24  C23  single    1.521  0.020  1.521
 2OJ  C22  C23  single    1.523  0.020  1.523
 2OJ  C22  C21  single    1.513  0.020  1.513
 2OJ  O42  C91  single    1.341  0.020  1.341
 2OJ  C5   C6   aromatic  1.368  0.020  1.368
 2OJ  C18  C17  aromatic  1.393  0.020  1.393
 2OJ  C18  C19  aromatic  1.397  0.020  1.397
 2OJ  S3   C6   aromatic  1.727  0.020  1.727
 2OJ  C17  C16  aromatic  1.387  0.020  1.387
 2OJ  C21  N20  single    1.354  0.020  1.354
 2OJ  C21  O31  double    1.219  0.020  1.219
 2OJ  C92  C91  single    1.496  0.020  1.496
 2OJ  C6   C7   single    1.439  0.020  1.439
 2OJ  N20  C19  single    1.406  0.020  1.406
 2OJ  C91  O93  double    1.202  0.020  1.202
 2OJ  C19  C14  aromatic  1.395  0.020  1.395
 2OJ  C16  C15  aromatic  1.388  0.020  1.388
 2OJ  C10  C7   aromatic  1.358  0.020  1.358
 2OJ  C10  C11  aromatic  1.415  0.020  1.415
 2OJ  C7   O8   aromatic  1.337  0.020  1.337
 2OJ  C14  C15  aromatic  1.391  0.020  1.391
 2OJ  C14  O13  single    1.347  0.020  1.347
 2OJ  O13  C12  single    1.411  0.020  1.411
 2OJ  O8   N9   aromatic  1.363  0.020  1.363
 2OJ  C11  C12  single    1.491  0.020  1.491
 2OJ  C11  N9   aromatic  1.300  0.020  1.300
 2OJ  C4   H1   single    0.930  0.020  1.080
 2OJ  C5   H2   single    0.930  0.020  1.080
 2OJ  C10  H3   single    0.930  0.020  1.080
 2OJ  C12  H4   single    0.970  0.020  1.090
 2OJ  C12  H5   single    0.970  0.020  1.090
 2OJ  C15  H6   single    0.930  0.020  1.080
 2OJ  C16  H7   single    0.930  0.020  1.080
 2OJ  C17  H8   single    0.930  0.020  1.080
 2OJ  N20  H9   single    0.860  0.020  1.020
 2OJ  C22  H10  single    0.970  0.020  1.090
 2OJ  C23  H11  single    0.970  0.020  1.090
 2OJ  C23  H12  single    0.970  0.020  1.090
 2OJ  C24  H13  single    0.970  0.020  1.090
 2OJ  C24  H14  single    0.970  0.020  1.090
 2OJ  C26  H16  single    0.970  0.020  1.090
 2OJ  C27  H17  single    0.970  0.020  1.090
 2OJ  C27  H18  single    0.970  0.020  1.090
 2OJ  C27  H19  single    0.970  0.020  1.090
 2OJ  C28  H20  single    0.970  0.020  1.090
 2OJ  C28  H21  single    0.970  0.020  1.090
 2OJ  C28  H22  single    0.970  0.020  1.090
 2OJ  C29  H23  single    0.970  0.020  1.090
 2OJ  C29  H24  single    0.970  0.020  1.090
 2OJ  C30  H25  single    0.970  0.020  1.090
 2OJ  C30  H26  single    0.970  0.020  1.090
 2OJ  C33  H27  single    0.970  0.020  1.090
 2OJ  C33  H28  single    0.970  0.020  1.090
 2OJ  C34  H29  single    0.970  0.020  1.090
 2OJ  C34  H30  single    0.970  0.020  1.090
 2OJ  C35  H31  single    0.970  0.020  1.090
 2OJ  C35  H32  single    0.970  0.020  1.090
 2OJ  C37  H33  single    0.970  0.020  1.090
 2OJ  C46  H34  single    0.970  0.020  1.090
 2OJ  C87  H35  single    0.970  0.020  1.090
 2OJ  C87  H36  single    0.970  0.020  1.090
 2OJ  C87  H37  single    0.970  0.020  1.090
 2OJ  C44  H38  single    0.970  0.020  1.090
 2OJ  C89  H39  single    0.970  0.020  1.090
 2OJ  C89  H40  single    0.970  0.020  1.090
 2OJ  C89  H41  single    0.970  0.020  1.090
 2OJ  C42  H42  single    0.970  0.020  1.090
 2OJ  C92  H43  single    0.970  0.020  1.090
 2OJ  C92  H44  single    0.970  0.020  1.090
 2OJ  C92  H45  single    0.970  0.020  1.090
 2OJ  C39  H46  single    0.970  0.020  1.090
 2OJ  C40  H47  single    0.970  0.020  1.090
 2OJ  C40  H48  single    0.970  0.020  1.090
 2OJ  C95  H49  single    0.970  0.020  1.090
 2OJ  C95  H50  single    0.970  0.020  1.090
 2OJ  C95  H51  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
 2OJ  C4   C2   S3   112.83  3.000
 2OJ  S3   C2   CL1  119.90  3.000
 2OJ  C4   C2   CL1  127.27  3.000
 2OJ  C6   S3   C2    90.95  3.000
 2OJ  H1   C4   C5   124.39  3.000
 2OJ  H1   C4   C2   123.87  3.000
 2OJ  C5   C4   C2   111.74  3.000
 2OJ  H2   C5   C6   123.72  3.000
 2OJ  H2   C5   C4   123.21  3.000
 2OJ  C6   C5   C4   113.07  3.000
 2OJ  C7   C6   C5   128.66  3.000
 2OJ  C7   C6   S3   119.93  3.000
 2OJ  C5   C6   S3   111.41  3.000
 2OJ  C10  C7   O8   109.33  3.000
 2OJ  O8   C7   C6   117.77  3.000
 2OJ  C10  C7   C6   132.90  3.000
 2OJ  N9   O8   C7   109.68  3.000
 2OJ  C11  N9   O8   106.14  3.000
 2OJ  H3   C10  C11  127.98  3.000
 2OJ  H3   C10  C7   128.71  3.000
 2OJ  C11  C10  C7   103.31  3.000
 2OJ  C12  C11  C10  126.74  3.000
 2OJ  C12  C11  N9   121.71  3.000
 2OJ  C10  C11  N9   111.53  3.000
 2OJ  H5   C12  H4   107.92  3.000
 2OJ  H5   C12  O13  110.92  3.000
 2OJ  H4   C12  O13  112.22  3.000
 2OJ  H5   C12  C11  109.42  3.000
 2OJ  H4   C12  C11  110.67  3.000
 2OJ  O13  C12  C11  105.68  3.000
 2OJ  C14  O13  C12  119.43  3.000
 2OJ  C19  C14  C15  120.53  3.000
 2OJ  C15  C14  O13  124.29  3.000
 2OJ  C19  C14  O13  115.18  3.000
 2OJ  H6   C15  C16  119.96  3.000
 2OJ  H6   C15  C14  121.30  3.000
 2OJ  C16  C15  C14  118.73  3.000
 2OJ  H7   C16  C17  119.13  3.000
 2OJ  H7   C16  C15  119.12  3.000
 2OJ  C17  C16  C15  121.75  3.000
 2OJ  H8   C17  C18  120.98  3.000
 2OJ  H8   C17  C16  119.81  3.000
 2OJ  C18  C17  C16  119.21  3.000
 2OJ  C18  C19  N20  120.18  3.000
 2OJ  N20  C19  C14  119.95  3.000
 2OJ  C18  C19  C14  119.82  3.000
 2OJ  H9   N20  C21  118.98  3.000
 2OJ  H9   N20  C19  118.91  3.000
 2OJ  C21  N20  C19  122.04  3.000
 2OJ  O31  C21  C22  122.60  3.000
 2OJ  O31  C21  N20  122.58  3.000
 2OJ  C22  C21  N20  114.81  3.000
 2OJ  H10  C22  C30  107.76  3.000
 2OJ  H10  C22  C23  108.45  3.000
 2OJ  C30  C22  C23  109.02  3.000
 2OJ  H10  C22  C21  109.62  3.000
 2OJ  C23  C22  C21  112.10  3.000
 2OJ  C30  C22  C21  109.79  3.000
 2OJ  H12  C23  H11  107.11  3.000
 2OJ  H12  C23  C24  109.34  3.000
 2OJ  H11  C23  C24  109.07  3.000
 2OJ  H12  C23  C22  110.81  3.000
 2OJ  H11  C23  C22  109.94  3.000
 2OJ  C24  C23  C22  110.49  3.000
 2OJ  H14  C24  H13  106.51  3.000
 2OJ  H14  C24  N25  111.17  3.000
 2OJ  H13  C24  N25  110.02  3.000
 2OJ  H14  C24  C23  109.41  3.000
 2OJ  H13  C24  C23  108.36  3.000
 2OJ  N25  C24  C23  111.21  3.000
 2OJ  C29  N25  C26  114.64  3.000
 2OJ  C26  N25  C24  112.44  3.000
 2OJ  C29  N25  C24  109.48  3.000
 2OJ  H16  C26  C28  108.09  3.000
 2OJ  H16  C26  C27  107.64  3.000
 2OJ  C28  C26  C27  108.07  3.000
 2OJ  H16  C26  N25  110.00  3.000
 2OJ  C27  C26  N25  112.19  3.000
 2OJ  C28  C26  N25  110.71  3.000
 2OJ  H19  C27  H18  108.40  3.000
 2OJ  H19  C27  H17  107.98  3.000
 2OJ  H18  C27  H17  106.90  3.000
 2OJ  H19  C27  C26  110.77  3.000
 2OJ  H18  C27  C26  113.15  3.000
 2OJ  H17  C27  C26  109.45  3.000
 2OJ  H22  C28  H21  108.03  3.000
 2OJ  H22  C28  H20  107.90  3.000
 2OJ  H21  C28  H20  106.91  3.000
 2OJ  H22  C28  C26  110.20  3.000
 2OJ  H21  C28  C26  109.87  3.000
 2OJ  H20  C28  C26  113.72  3.000
 2OJ  H24  C29  H23  107.07  3.000
 2OJ  H24  C29  C30  109.41  3.000
 2OJ  H23  C29  C30  107.45  3.000
 2OJ  H24  C29  N25  111.56  3.000
 2OJ  H23  C29  N25  109.85  3.000
 2OJ  C30  C29  N25  111.34  3.000
 2OJ  H26  C30  H25  107.14  3.000
 2OJ  H26  C30  C29  108.72  3.000
 2OJ  H25  C30  C29  109.37  3.000
 2OJ  H26  C30  C22  109.60  3.000
 2OJ  H25  C30  C22  110.66  3.000
 2OJ  C29  C30  C22  111.25  3.000
 2OJ  O32  C18  C19  115.90  3.000
 2OJ  C19  C18  C17  119.93  3.000
 2OJ  O32  C18  C17  124.18  3.000
 2OJ  C33  O32  C18  119.49  3.000
 2OJ  H28  C33  H27  107.63  3.000
 2OJ  H28  C33  C34  110.34  3.000
 2OJ  H27  C33  C34  111.40  3.000
 2OJ  H28  C33  O32  110.38  3.000
 2OJ  H27  C33  O32  110.48  3.000
 2OJ  C34  C33  O32  106.63  3.000
 2OJ  H30  C34  H29  107.59  3.000
 2OJ  H30  C34  C35  109.75  3.000
 2OJ  H29  C34  C35  108.99  3.000
 2OJ  H30  C34  C33  109.70  3.000
 2OJ  H29  C34  C33  108.37  3.000
 2OJ  C35  C34  C33  112.31  3.000
 2OJ  H32  C35  H31  107.40  3.000
 2OJ  H32  C35  O36  110.18  3.000
 2OJ  H31  C35  O36  110.50  3.000
 2OJ  H32  C35  C34  110.21  3.000
 2OJ  H31  C35  C34  111.24  3.000
 2OJ  O36  C35  C34  107.34  3.000
 2OJ  C37  O36  C35  116.91  3.000
 2OJ  H33  C37  C46  109.29  3.000
 2OJ  H33  C37  O38  109.52  3.000
 2OJ  C46  C37  O38  108.83  3.000
 2OJ  H33  C37  O36  111.43  3.000
 2OJ  C46  C37  O36  108.45  3.000
 2OJ  O38  C37  O36  109.27  3.000
 2OJ  C39  O38  C37  113.47  3.000
 2OJ  H34  C46  C44  110.35  3.000
 2OJ  H34  C46  O47  111.54  3.000
 2OJ  C44  C46  O47  107.79  3.000
 2OJ  H34  C46  C37  109.61  3.000
 2OJ  C44  C46  C37  108.62  3.000
 2OJ  O47  C46  C37  108.87  3.000
 2OJ  C85  O47  C46  120.01  3.000
 2OJ  C87  C85  O86  125.75  3.000
 2OJ  C87  C85  O47  110.57  3.000
 2OJ  O86  C85  O47  123.68  3.000
 2OJ  H37  C87  H36  110.25  3.000
 2OJ  H37  C87  H35  106.99  3.000
 2OJ  H36  C87  H35  108.42  3.000
 2OJ  H37  C87  C85  110.94  3.000
 2OJ  H36  C87  C85  110.53  3.000
 2OJ  H35  C87  C85  109.60  3.000
 2OJ  H38  C44  C42  109.40  3.000
 2OJ  H38  C44  O45  110.57  3.000
 2OJ  C42  C44  O45  108.04  3.000
 2OJ  H38  C44  C46  109.51  3.000
 2OJ  C42  C44  C46  110.08  3.000
 2OJ  O45  C44  C46  109.23  3.000
 2OJ  C88  O45  C44  119.98  3.000
 2OJ  O90  C88  C89  125.52  3.000
 2OJ  C89  C88  O45  110.65  3.000
 2OJ  O90  C88  O45  123.83  3.000
 2OJ  H41  C89  H40  108.91  3.000
 2OJ  H41  C89  H39  109.33  3.000
 2OJ  H40  C89  H39  107.12  3.000
 2OJ  H41  C89  C88  110.38  3.000
 2OJ  H40  C89  C88  110.08  3.000
 2OJ  H39  C89  C88  110.94  3.000
 2OJ  H42  C42  C39  109.41  3.000
 2OJ  H42  C42  O42  111.02  3.000
 2OJ  C39  C42  O42  110.50  3.000
 2OJ  H42  C42  C44  109.87  3.000
 2OJ  O42  C42  C44  106.45  3.000
 2OJ  C39  C42  C44  109.55  3.000
 2OJ  C91  O42  C42  119.92  3.000
 2OJ  O93  C91  C92  125.67  3.000
 2OJ  O93  C91  O42  123.45  3.000
 2OJ  C92  C91  O42  110.88  3.000
 2OJ  H45  C92  H44  108.59  3.000
 2OJ  H45  C92  H43  109.61  3.000
 2OJ  H44  C92  H43  107.29  3.000
 2OJ  H45  C92  C91  110.35  3.000
 2OJ  H44  C92  C91  109.67  3.000
 2OJ  H43  C92  C91  111.24  3.000
 2OJ  H46  C39  C40  109.28  3.000
 2OJ  H46  C39  C42  108.98  3.000
 2OJ  C40  C39  C42  111.69  3.000
 2OJ  H46  C39  O38  110.64  3.000
 2OJ  C42  C39  O38  108.45  3.000
 2OJ  C40  C39  O38  107.80  3.000
 2OJ  H48  C40  H47  108.35  3.000
 2OJ  H48  C40  O41  110.71  3.000
 2OJ  H47  C40  O41  110.15  3.000
 2OJ  H48  C40  C39  110.46  3.000
 2OJ  H47  C40  C39  110.28  3.000
 2OJ  O41  C40  C39  106.90  3.000
 2OJ  C94  O41  C40  117.66  3.000
 2OJ  C95  C94  O96  125.46  3.000
 2OJ  C95  C94  O41  111.48  3.000
 2OJ  O96  C94  O41  123.06  3.000
 2OJ  H51  C95  H50  108.70  3.000
 2OJ  H51  C95  H49  107.30  3.000
 2OJ  H50  C95  H49  109.45  3.000
 2OJ  H51  C95  C94  109.93  3.000
 2OJ  H50  C95  C94  110.37  3.000
 2OJ  H49  C95  C94  111.02  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
 2OJ  CONST_01  C6   C5   C4   C2      0.00   0.0  0
 2OJ  CONST_02  C5   C6   S3   C2      0.00   0.0  0
 2OJ  CONST_03  C7   C6   S3   C2    180.00   0.0  0
 2OJ  CONST_04  C5   C4   C2   S3      0.00   0.0  0
 2OJ  CONST_05  C4   C5   C6   S3      0.00   0.0  0
 2OJ  CONST_06  C10  C7   C6   S3      0.00   0.0  0
 2OJ  CONST_07  O8   C7   C6   S3    180.00   0.0  0
 2OJ  CONST_08  C6   S3   C2   C4      0.00   0.0  0
 2OJ  CONST_09  C7   C6   C5   C4    180.00   0.0  0
 2OJ  CONST_10  C10  C7   C6   C5    180.00   0.0  0
 2OJ  CONST_11  O8   C7   C6   C5      0.00   0.0  0
 2OJ  CONST_12  C11  C10  C7   C6    180.00   0.0  0
 2OJ  CONST_13  N9   O8   C7   C6    180.00   0.0  0
 2OJ  CONST_14  N9   C11  C10  C7      0.00   0.0  0
 2OJ  CONST_15  C11  N9   O8   C7      0.00   0.0  0
 2OJ  CONST_16  C11  C10  C7   O8      0.00   0.0  0
 2OJ  CONST_17  C10  C11  N9   O8      0.00   0.0  0
 2OJ  CONST_18  C10  C7   O8   N9      0.00   0.0  0
 2OJ  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 2OJ  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 2OJ  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 2OJ  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 2OJ  CONST_23  C19  C18  C17  C16     0.00   0.0  0
 2OJ  CONST_24  C19  C14  C15  C16     0.00   0.0  0
 2OJ  CONST_25  C5   C4   C2   CL1   180.00   0.0  0
 2OJ  CONST_26  C6   S3   C2   CL1   180.00   0.0  0
 2OJ  CONST_27  C12  C11  C10  C7    180.00   0.0  0
 2OJ  CONST_28  C12  C11  N9   O8    180.00   0.0  0
 2OJ  CONST_29  C18  C19  C14  O13   180.00   0.0  0
 2OJ  CONST_30  C16  C15  C14  O13   180.00   0.0  0
 2OJ  CONST_31  O32  C18  C19  C14   180.00   0.0  0
 2OJ  CONST_32  N20  C19  C14  C15   180.00   0.0  0
 2OJ  CONST_33  O32  C18  C17  C16   180.00   0.0  0
 2OJ  CONST_34  N20  C19  C18  C17   180.00   0.0  0
 2OJ  CONST_35  H2   C5   C4   C2    180.00   0.0  0
 2OJ  CONST_36  H1   C4   C2   S3    180.00   0.0  0
 2OJ  CONST_37  H3   C10  C7   C6      0.00   0.0  0
 2OJ  CONST_38  H7   C16  C15  C14   180.00   0.0  0
 2OJ  CONST_39  H8   C17  C16  C15   180.00   0.0  0
 2OJ  CONST_40  H6   C15  C16  C17   180.00   0.0  0
 2OJ  CONST_41  C22  C21  N20  C19   180.00   0.0  0
 2OJ  CONST_45  O31  C21  N20  C19     0.00   0.0  0
 2OJ  Var_01    N25  C29  C30  C22   -56.89  30.0  1
 2OJ  Var_02    N25  C24  C23  C22    59.14  30.0  1
 2OJ  Var_03    C29  N25  C24  C23   -61.80  30.0  1
 2OJ  Var_04    C30  C29  N25  C24    60.52  30.0  1
 2OJ  Var_05    O13  C12  C11  N9   -144.90  30.0  2
 2OJ  Var_06    C19  C14  O13  C12   154.65  30.0  1
 2OJ  Var_07    C28  C26  N25  C24   -69.27  30.0  2
 2OJ  Var_08    C34  C33  O32  C18   152.03  30.0  3
 2OJ  Var_09    O86  C85  O47  C46     7.03  30.0  1
 2OJ  Var_10    O90  C88  O45  C44     1.15  30.0  1
 2OJ  Var_11    C92  C91  O42  C42  -174.26  30.0  3
 2OJ  Var_12    H20  C28  C26  N25    59.31  30.0  3
 2OJ  Var_13    H17  C27  C26  N25   169.70  30.0  3
 2OJ  Var_14    H31  C35  O36  C37    87.93  30.0  1
 2OJ  Var_15    C35  C34  C33  O32  -178.85  30.0  1
 2OJ  Var_16    O36  C35  C34  C33   176.11  30.0  1
 2OJ  Var_17    O96  C94  O41  C40    -0.04  30.0  1
 2OJ  Var_18    H35  C87  C85  O47    66.70  30.0  3
 2OJ  Var_19    H39  C89  C88  O45   -54.21  30.0  3
 2OJ  Var_20    H43  C92  C91  O42   -47.16  30.0  3
 2OJ  Var_21    H49  C95  C94  O41    50.57  30.0  3
 2OJ  Var_22    H47  C40  O41  C94    57.74  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
 2OJ  chir_01  C22  C30  C23  C21  negativ
 2OJ  chir_02  C37  O38  C46  O36  positiv
 2OJ  chir_03  C46  O47  C44  C37  positiv
 2OJ  chir_04  C44  O45  C42  C46  negativ
 2OJ  chir_05  C42  O42  C39  C44  positiv
 2OJ  chir_06  C39  O38  C42  C40  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
 2OJ  plan-1  CL1  0.020
 2OJ  plan-1  C2   0.020
 2OJ  plan-1  S3   0.020
 2OJ  plan-1  C4   0.020
 2OJ  plan-1  C5   0.020
 2OJ  plan-1  C6   0.020
 2OJ  plan-1  C7   0.020
 2OJ  plan-1  H1   0.020
 2OJ  plan-1  H2   0.020
 2OJ  plan-2  O42  0.020
 2OJ  plan-2  C91  0.020
 2OJ  plan-2  C92  0.020
 2OJ  plan-2  O93  0.020
 2OJ  plan-3  C6   0.020
 2OJ  plan-3  C7   0.020
 2OJ  plan-3  O8   0.020
 2OJ  plan-3  N9   0.020
 2OJ  plan-3  C10  0.020
 2OJ  plan-3  C11  0.020
 2OJ  plan-3  C12  0.020
 2OJ  plan-3  H3   0.020
 2OJ  plan-4  O13  0.020
 2OJ  plan-4  C14  0.020
 2OJ  plan-4  C15  0.020
 2OJ  plan-4  C16  0.020
 2OJ  plan-4  C17  0.020
 2OJ  plan-4  C19  0.020
 2OJ  plan-4  N20  0.020
 2OJ  plan-4  C18  0.020
 2OJ  plan-4  O32  0.020
 2OJ  plan-4  H6   0.020
 2OJ  plan-4  H7   0.020
 2OJ  plan-4  H8   0.020
 2OJ  plan-5  C19  0.020
 2OJ  plan-5  N20  0.020
 2OJ  plan-5  C21  0.020
 2OJ  plan-5  C22  0.020
 2OJ  plan-5  O31  0.020
 2OJ  plan-5  H9   0.020
 2OJ  plan-6  O47  0.020
 2OJ  plan-6  C85  0.020
 2OJ  plan-6  O86  0.020
 2OJ  plan-6  C87  0.020
 2OJ  plan-7  O41  0.020
 2OJ  plan-7  C94  0.020
 2OJ  plan-7  O96  0.020
 2OJ  plan-7  C95  0.020
 2OJ  plan-8  O45  0.020
 2OJ  plan-8  C88  0.020
 2OJ  plan-8  C89  0.020
 2OJ  plan-8  O90  0.020

