# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 19:45:08 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
#
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
 82J  82J  3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide  ligand  78  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_82J
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
 82J  C13  C  CR6   0   0.143  -0.5344   4.1119   1.0257
 82J  C18  C  CR6   0   0.163   2.1294  -1.2014  -0.0852
 82J  C17  C  CH2   0  -0.382   0.9372  -1.8086   0.6342
 82J  C19  C  CR6   0  -0.259   3.2010  -1.9658  -0.5731
 82J  C20  C  CR16  0  -0.221   4.2249  -1.3708  -1.3002
 82J  C21  C  CR16  0  -0.324   4.2280  -0.0080  -1.5283
 82J  C22  C  CR6   0   0.400   3.1984   0.7723  -1.0174
 82J  C23  C  CR16  0  -0.336   2.1571   0.1636  -0.3175
 82J  C11  C  CR16  0  -0.273  -0.2520   3.4037  -1.2545
 82J  C12  C  CR6   0   0.042  -0.0507   4.3608  -0.2636
 82J  C34  C  CH3   0  -0.656  -1.5693   6.1276   2.1185
 82J  C1   C  CR16  0  -0.325  -5.9372  -2.6426   0.7032
 82J  C2   C  CR6   0  -0.023  -6.0692  -1.8388  -0.4300
 82J  C3   C  CR16  0  -0.387  -5.1746  -0.8030  -0.6516
 82J  C4   C  CR6   0   0.404  -4.1151  -0.5551   0.2287
 82J  C5   C  CR16  0  -0.334  -3.9836  -1.3784   1.3528
 82J  C6   C  CR16  0  -0.230  -4.8936  -2.3993   1.5806
 82J  C8   C  CH1   0  -0.316  -2.0035   0.6167   0.6435
 82J  C9   C  C     0   0.561  -1.0583  -0.5297   0.2346
 82J  C10  C  CR16  0  -0.309  -0.8812   2.1983  -0.9841
 82J  C14  C  CR16  0  -0.377  -1.1756   2.9047   1.2805
 82J  O15  O  O     0  -0.472  -1.2227  -1.0956  -0.8334
 82J  N16  N  NT    0  -0.466  -0.0368  -0.8333   1.0707
 82J  N24  N  NH1   0  -0.765   3.1912   2.1419  -1.2652
 82J  C25  C  CH2   0  -0.552   0.7713   5.5792  -0.5856
 82J  C26  C  C     0   0.750   2.7813   3.0872  -0.3690
 82J  O27  O  O2    0  -0.480   2.8012   4.2867  -0.9490
 82J  O28  O  O     0  -0.467   2.4738   2.8678   0.7766
 82J  C29  C  CH2   0  -0.191   2.2461   5.3956  -0.2381
 82J  C30  C  CH2   0  -0.532  -0.4210   5.1192   2.1382
 82J  N32  N  NH2   0  -0.815  -7.7548  -3.2351  -1.4445
 82J  O33  O  O     0  -0.483  -7.5085  -1.1232  -2.1805
 82J  C35  C  CH3   0  -0.552   0.2065  -0.1555   2.3342
 82J  S36  S  S     0   1.213   3.3421  -3.7173  -0.2961
 82J  O37  O  OS    0  -0.664   4.4291  -4.2192  -1.1382
 82J  C38  C  CH1   0  -0.424   3.8582  -3.8824   1.4318
 82J  C39  C  CH3   0  -0.657   3.9105  -5.3670   1.7667
 82J  C40  C  CH3   0  -0.658   5.1825  -3.1774   1.6669
 82J  O41  O  OS    0  -0.667   2.0271  -4.3423  -0.4493
 82J  C42  C  CR6   0   0.154  -1.3409   1.9340   0.3014
 82J  H53  H  HCH2  0   0.298   0.4478  -2.5255  -0.0193
 82J  H52  H  HCH2  0   0.272   1.2654  -2.3635   1.5149
 82J  H54  H  HCR6  0   0.288   5.0422  -1.9653  -1.6831
 82J  H55  H  HCR6  0   0.283   5.0380   0.4454  -2.0844
 82J  H56  H  HCR6  0   0.277   1.3368   0.7734   0.0261
 82J  H50  H  HCR6  0   0.253   0.1046   3.5979  -2.2591
 82J  H66  H  HCH3  0   0.225  -1.5824   6.7045   1.1929
 82J  H67  H  HCH3  0   0.229  -2.5320   5.6227   2.2051
 82J  H68  H  HCH3  0   0.234  -1.4827   6.8303   2.9474
 82J  H43  H  HCR6  0   0.251  -6.6420  -3.4328   0.9241
 82J  H44  H  HCR6  0   0.262  -5.2881  -0.1751  -1.5272
 82J  H45  H  HCR6  0   0.264  -3.1827  -1.2340   2.0662
 82J  H46  H  HCR6  0   0.261  -4.7832  -3.0144   2.4641
 82J  H47  H  HNH1  0   0.388  -3.2950   0.8549  -0.9592
 82J  H48  H  HCH1  0   0.281  -2.1720   0.6079   1.7217
 82J  H49  H  HCR6  0   0.255  -0.9928   1.4677  -1.7766
 82J  H51  H  HCR6  0   0.247  -1.5393   2.7088   2.2840
 82J  H57  H  HNH1  0   0.418   3.6228   2.4608  -2.1201
 82J  H58  H  HCH2  0   0.266   0.6848   5.8137  -1.6486
 82J  H59  H  HCH2  0   0.261   0.4190   6.4617  -0.0482
 82J  H61  H  HCH2  0   0.261   2.8147   6.2664  -0.5613
 82J  H60  H  HCH2  0   0.243   2.3915   5.2725   0.8349
 82J  H63  H  HCH2  0   0.249  -0.4261   4.5929   3.0951
 82J  H62  H  HCH2  0   0.241   0.5323   5.6486   2.0950
 82J  H64  H  HNH2  0   0.413  -7.4111  -4.0139  -0.9111
 82J  H65  H  HNH2  0   0.405  -8.4926  -3.4228  -2.1036
 82J  H70  H  HCH3  0   0.257   0.6032   0.8527   2.2034
 82J  H69  H  HCH3  0   0.262  -0.6941  -0.1017   2.9433
 82J  H71  H  HCH3  0   0.272   0.9353  -0.7299   2.9003
 82J  H72  H  HCH1  0   0.299   3.0680  -3.4017   2.0146
 82J  H73  H  HCH3  0   0.246   4.6723  -5.8794   1.1796
 82J  H75  H  HCH3  0   0.264   4.1724  -5.4755   2.8185
 82J  H74  H  HCH3  0   0.256   2.9528  -5.8592   1.6099
 82J  H77  H  HCH3  0   0.264   5.4371  -3.2621   2.7232
 82J  H78  H  HCH3  0   0.247   5.9856  -3.6363   1.0917
 82J  H76  H  HCH3  0   0.254   5.1395  -2.1159   1.4260
 82J  N7   N  NH1   0  -0.671  -3.2778   0.5127  -0.0107
 82J  C31  C  C     0   0.491  -7.1709  -2.0280  -1.4286

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
 82J  C40  C38  single    1.519  0.020  1.519
 82J  O41  S36  double    1.464  0.020  1.464
 82J  C38  S36  single    1.811  0.020  1.811
 82J  C38  C39  single    1.523  0.020  1.523
 82J  C20  C21  aromatic  1.382  0.020  1.382
 82J  C20  C19  aromatic  1.390  0.020  1.390
 82J  S36  C19  single    1.779  0.020  1.779
 82J  S36  O37  double    1.464  0.020  1.464
 82J  C21  C22  single    1.389  0.020  1.389
 82J  C19  C18  single    1.404  0.020  1.404
 82J  C22  N24  single    1.392  0.020  1.392
 82J  C22  C23  aromatic  1.395  0.020  1.395
 82J  C18  C23  aromatic  1.385  0.020  1.385
 82J  C18  C17  single    1.519  0.020  1.519
 82J  N24  C26  single    1.366  0.020  1.366
 82J  C30  C34  single    1.528  0.020  1.528
 82J  C30  C13  single    1.505  0.020  1.505
 82J  C17  N16  single    1.446  0.020  1.446
 82J  O15  C9   double    1.220  0.020  1.220
 82J  C26  O27  single    1.333  0.020  1.333
 82J  C26  O28  double    1.206  0.020  1.206
 82J  O27  C29  single    1.429  0.020  1.429
 82J  C13  C14  aromatic  1.390  0.020  1.390
 82J  C13  C12  aromatic  1.399  0.020  1.399
 82J  C9   N16  single    1.354  0.020  1.354
 82J  C9   C8   single    1.541  0.020  1.541
 82J  C14  C42  aromatic  1.389  0.020  1.389
 82J  N16  C35  single    1.454  0.020  1.454
 82J  C29  C25  single    1.526  0.020  1.526
 82J  C25  C12  single    1.505  0.020  1.505
 82J  C12  C11  aromatic  1.392  0.020  1.392
 82J  N7   C8   single    1.436  0.020  1.436
 82J  N7   C4   single    1.378  0.020  1.378
 82J  C8   C42  single    1.514  0.020  1.514
 82J  C42  C10  aromatic  1.391  0.020  1.391
 82J  C5   C4   aromatic  1.400  0.020  1.400
 82J  C5   C6   aromatic  1.386  0.020  1.386
 82J  C4   C3   aromatic  1.400  0.020  1.400
 82J  C11  C10  aromatic  1.386  0.020  1.386
 82J  C6   C1   aromatic  1.385  0.020  1.385
 82J  C3   C2   aromatic  1.386  0.020  1.386
 82J  C1   C2   aromatic  1.396  0.020  1.396
 82J  C2   C31  single    1.499  0.020  1.499
 82J  C31  O33  double    1.224  0.020  1.224
 82J  C31  N32  single    1.341  0.020  1.341
 82J  C17  H53  single    0.970  0.020  1.090
 82J  C17  H52  single    0.970  0.020  1.090
 82J  C20  H54  single    0.930  0.020  1.080
 82J  C21  H55  single    0.930  0.020  1.080
 82J  C23  H56  single    0.930  0.020  1.080
 82J  C11  H50  single    0.930  0.020  1.080
 82J  C34  H66  single    0.970  0.020  1.090
 82J  C34  H67  single    0.970  0.020  1.090
 82J  C34  H68  single    0.970  0.020  1.090
 82J  C1   H43  single    0.930  0.020  1.080
 82J  C3   H44  single    0.930  0.020  1.080
 82J  C5   H45  single    0.930  0.020  1.080
 82J  C6   H46  single    0.930  0.020  1.080
 82J  N7   H47  single    0.890  0.020  1.040
 82J  C8   H48  single    0.970  0.020  1.090
 82J  C10  H49  single    0.930  0.020  1.080
 82J  C14  H51  single    0.930  0.020  1.080
 82J  N24  H57  single    0.860  0.020  1.020
 82J  C25  H58  single    0.970  0.020  1.090
 82J  C25  H59  single    0.970  0.020  1.090
 82J  C29  H61  single    0.970  0.020  1.090
 82J  C29  H60  single    0.970  0.020  1.090
 82J  C30  H63  single    0.970  0.020  1.090
 82J  C30  H62  single    0.970  0.020  1.090
 82J  N32  H64  single    0.860  0.020  1.020
 82J  N32  H65  single    0.860  0.020  1.020
 82J  C35  H70  single    0.970  0.020  1.090
 82J  C35  H69  single    0.970  0.020  1.090
 82J  C35  H71  single    0.970  0.020  1.090
 82J  C38  H72  single    0.970  0.020  1.090
 82J  C39  H73  single    0.970  0.020  1.090
 82J  C39  H75  single    0.970  0.020  1.090
 82J  C39  H74  single    0.970  0.020  1.090
 82J  C40  H77  single    0.970  0.020  1.090
 82J  C40  H78  single    0.970  0.020  1.090
 82J  C40  H76  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
 82J  C30  C13  C14  118.71  3.000
 82J  C14  C13  C12  118.86  3.000
 82J  C30  C13  C12  122.41  3.000
 82J  C23  C18  C19  117.59  3.000
 82J  C23  C18  C17  119.28  3.000
 82J  C19  C18  C17  123.10  3.000
 82J  H52  C17  H53  106.59  3.000
 82J  H52  C17  N16  107.57  3.000
 82J  H53  C17  N16  108.86  3.000
 82J  H52  C17  C18  110.45  3.000
 82J  H53  C17  C18  109.42  3.000
 82J  N16  C17  C18  113.70  3.000
 82J  S36  C19  C20  116.40  3.000
 82J  S36  C19  C18  122.85  3.000
 82J  C20  C19  C18  120.74  3.000
 82J  H54  C20  C21  118.84  3.000
 82J  H54  C20  C19  120.46  3.000
 82J  C21  C20  C19  120.69  3.000
 82J  H55  C21  C22  120.56  3.000
 82J  H55  C21  C20  119.98  3.000
 82J  C22  C21  C20  119.45  3.000
 82J  N24  C22  C23  121.00  3.000
 82J  C23  C22  C21  119.53  3.000
 82J  N24  C22  C21  119.41  3.000
 82J  H56  C23  C22  118.76  3.000
 82J  H56  C23  C18  119.26  3.000
 82J  C22  C23  C18  121.96  3.000
 82J  H50  C11  C10  119.07  3.000
 82J  H50  C11  C12  119.28  3.000
 82J  C10  C11  C12  121.64  3.000
 82J  C25  C12  C11  118.90  3.000
 82J  C11  C12  C13  118.91  3.000
 82J  C25  C12  C13  122.01  3.000
 82J  H68  C34  H67  107.96  3.000
 82J  H68  C34  H66  107.77  3.000
 82J  H67  C34  H66  107.55  3.000
 82J  H68  C34  C30  110.85  3.000
 82J  H67  C34  C30  110.91  3.000
 82J  H66  C34  C30  111.65  3.000
 82J  H43  C1   C6   119.34  3.000
 82J  H43  C1   C2   121.66  3.000
 82J  C6   C1   C2   118.98  3.000
 82J  C31  C2   C3   117.52  3.000
 82J  C31  C2   C1   122.53  3.000
 82J  C3   C2   C1   119.94  3.000
 82J  H44  C3   C4   119.01  3.000
 82J  H44  C3   C2   119.64  3.000
 82J  C4   C3   C2   121.35  3.000
 82J  N7   C4   C5   122.57  3.000
 82J  C5   C4   C3   118.17  3.000
 82J  N7   C4   C3   119.21  3.000
 82J  H45  C5   C6   118.40  3.000
 82J  H45  C5   C4   121.37  3.000
 82J  C6   C5   C4   120.23  3.000
 82J  H46  C6   C5   119.06  3.000
 82J  H46  C6   C1   119.62  3.000
 82J  C5   C6   C1   121.32  3.000
 82J  H48  C8   C42  107.33  3.000
 82J  H48  C8   C9   110.54  3.000
 82J  C42  C8   C9   108.60  3.000
 82J  H48  C8   N7   108.20  3.000
 82J  C42  C8   N7   110.39  3.000
 82J  C9   C8   N7   111.68  3.000
 82J  N16  C9   O15  122.56  3.000
 82J  N16  C9   C8   117.75  3.000
 82J  O15  C9   C8   119.65  3.000
 82J  H49  C10  C42  120.92  3.000
 82J  H49  C10  C11  119.36  3.000
 82J  C42  C10  C11  119.71  3.000
 82J  H51  C14  C42  119.07  3.000
 82J  H51  C14  C13  118.73  3.000
 82J  C42  C14  C13  122.18  3.000
 82J  C35  N16  C9   123.92  3.000
 82J  C35  N16  C17  117.64  3.000
 82J  C9   N16  C17  118.22  3.000
 82J  H57  N24  C26  117.74  3.000
 82J  H57  N24  C22  117.35  3.000
 82J  C26  N24  C22  124.46  3.000
 82J  H59  C25  H58  106.26  3.000
 82J  H59  C25  C29  107.28  3.000
 82J  H58  C25  C29  108.91  3.000
 82J  H59  C25  C12  111.90  3.000
 82J  H58  C25  C12  109.81  3.000
 82J  C29  C25  C12  112.44  3.000
 82J  O28  C26  O27  125.52  3.000
 82J  O28  C26  N24  125.02  3.000
 82J  O27  C26  N24  109.45  3.000
 82J  C29  O27  C26  118.42  3.000
 82J  H60  C29  H61  108.24  3.000
 82J  H60  C29  O27  110.51  3.000
 82J  H61  C29  O27  105.66  3.000
 82J  H60  C29  C25  111.51  3.000
 82J  H61  C29  C25  109.92  3.000
 82J  O27  C29  C25  110.81  3.000
 82J  H62  C30  H63  105.82  3.000
 82J  H62  C30  C34  109.62  3.000
 82J  H63  C30  C34  109.01  3.000
 82J  H62  C30  C13  111.17  3.000
 82J  H63  C30  C13  108.95  3.000
 82J  C34  C30  C13  112.05  3.000
 82J  H65  N32  H64  116.99  3.000
 82J  H65  N32  C31  119.64  3.000
 82J  H64  N32  C31  122.85  3.000
 82J  H71  C35  H69  106.82  3.000
 82J  H71  C35  H70  107.87  3.000
 82J  H69  C35  H70  108.79  3.000
 82J  H71  C35  N16  108.56  3.000
 82J  H69  C35  N16  111.76  3.000
 82J  H70  C35  N16  112.78  3.000
 82J  O41  S36  C38  108.48  3.000
 82J  C38  S36  O37  107.82  3.000
 82J  O41  S36  O37  117.42  3.000
 82J  O37  S36  C19  107.87  3.000
 82J  C38  S36  C19  105.13  3.000
 82J  O41  S36  C19  109.44  3.000
 82J  H72  C38  C40  110.10  3.000
 82J  H72  C38  C39  109.65  3.000
 82J  C40  C38  C39  112.87  3.000
 82J  H72  C38  S36  105.23  3.000
 82J  C39  C38  S36  107.97  3.000
 82J  C40  C38  S36  110.73  3.000
 82J  H74  C39  H75  107.79  3.000
 82J  H74  C39  H73  108.97  3.000
 82J  H75  C39  H73  107.77  3.000
 82J  H74  C39  C38  112.27  3.000
 82J  H75  C39  C38  108.52  3.000
 82J  H73  C39  C38  111.35  3.000
 82J  H76  C40  H78  108.83  3.000
 82J  H76  C40  H77  107.42  3.000
 82J  H78  C40  H77  107.87  3.000
 82J  H76  C40  C38  112.56  3.000
 82J  H78  C40  C38  111.45  3.000
 82J  H77  C40  C38  108.53  3.000
 82J  C14  C42  C10  118.66  3.000
 82J  C10  C42  C8   121.27  3.000
 82J  C14  C42  C8   120.07  3.000
 82J  H47  N7   C8   114.77  3.000
 82J  H47  N7   C4   114.58  3.000
 82J  C8   N7   C4   121.08  3.000
 82J  O33  C31  N32  122.55  3.000
 82J  N32  C31  C2   116.21  3.000
 82J  O33  C31  C2   121.25  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
 82J  CONST_01  C10  C42  C14  C13    0.00   0.0  0
 82J  CONST_02  C10  C11  C12  C13    0.00   0.0  0
 82J  CONST_03  C21  C20  C19  C18    0.00   0.0  0
 82J  CONST_04  C21  C22  C23  C18    0.00   0.0  0
 82J  CONST_05  C22  C21  C20  C19    0.00   0.0  0
 82J  CONST_06  C22  C23  C18  C19    0.00   0.0  0
 82J  CONST_07  C23  C22  C21  C20    0.00   0.0  0
 82J  CONST_08  C23  C18  C19  C20    0.00   0.0  0
 82J  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 82J  CONST_10  C14  C42  C10  C11    0.00   0.0  0
 82J  CONST_11  C42  C14  C13  C12    0.00   0.0  0
 82J  CONST_12  C42  C10  C11  C12    0.00   0.0  0
 82J  CONST_13  C4   C5   C6   C1     0.00   0.0  0
 82J  CONST_14  C4   C3   C2   C1     0.00   0.0  0
 82J  CONST_15  C5   C4   C3   C2     0.00   0.0  0
 82J  CONST_16  C5   C6   C1   C2     0.00   0.0  0
 82J  CONST_17  C6   C5   C4   C3     0.00   0.0  0
 82J  CONST_18  C6   C1   C2   C3     0.00   0.0  0
 82J  CONST_19  C8   C9   N16  C17  180.00   0.0  0
 82J  CONST_21  O27  C26  N24  C22  180.00   0.0  0
 82J  CONST_23  S36  C19  C18  C17    0.00   0.0  0
 82J  CONST_24  S36  C19  C20  C21  180.00   0.0  0
 82J  CONST_25  S36  C19  C18  C23  180.00   0.0  0
 82J  CONST_26  C30  C13  C12  C11  180.00   0.0  0
 82J  CONST_27  N7   C4   C3   C2   180.00   0.0  0
 82J  CONST_28  C31  C2   C3   C4   180.00   0.0  0
 82J  CONST_29  N7   C4   C5   C6   180.00   0.0  0
 82J  CONST_30  C31  C2   C1   C6   180.00   0.0  0
 82J  CONST_31  C30  C13  C12  C25    0.00   0.0  0
 82J  CONST_32  C42  C14  C13  C30  180.00   0.0  0
 82J  CONST_33  O15  C9   N16  C17    0.00   0.0  0
 82J  CONST_34  C35  N16  C9   C8     0.00   0.0  0
 82J  CONST_35  O28  C26  N24  C22    0.00   0.0  0
 82J  CONST_38  H50  C11  C12  C13  180.00   0.0  0
 82J  CONST_39  H54  C20  C19  C18  180.00   0.0  0
 82J  CONST_40  H56  C23  C18  C17    0.00   0.0  0
 82J  CONST_41  H55  C21  C20  C19  180.00   0.0  0
 82J  CONST_42  H51  C14  C13  C12  180.00   0.0  0
 82J  CONST_43  H49  C10  C11  C12  180.00   0.0  0
 82J  CONST_44  H45  C5   C6   C1   180.00   0.0  0
 82J  CONST_45  H44  C3   C2   C1   180.00   0.0  0
 82J  CONST_46  H46  C6   C1   C2   180.00   0.0  0
 82J  CONST_47  H43  C1   C2   C3   180.00   0.0  0
 82J  CONST_49  C35  N16  C9   O15  180.00   0.0  0
 82J  CONST_51  H64  N32  C31  C2     0.00   0.0  0
 82J  CONST_52  H65  N32  C31  C2   180.00   0.0  0
 82J  Var_01    C29  C25  C12  C13   82.71  30.0  1
 82J  Var_02    C9   N16  C17  C18   91.41  30.0  1
 82J  Var_03    N16  C17  C18  C19  178.97  30.0  1
 82J  Var_04    O27  C29  C25  C12   58.98  30.0  1
 82J  Var_05    O41  S36  C19  C18   41.05  30.0  2
 82J  Var_06    C34  C30  C13  C12   84.82  30.0  2
 82J  Var_07    O33  C31  C2   C1   158.74  30.0  2
 82J  Var_08    H70  C35  N16  C17  101.48  30.0  3
 82J  Var_09    C40  C38  S36  C19  -59.65  30.0  1
 82J  Var_10    H66  C34  C30  C13  -61.38  30.0  3
 82J  Var_11    H77  C40  C38  S36  177.59  30.0  3
 82J  Var_12    H73  C39  C38  S36   64.30  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
 82J  chir_01  C8  C9  N7  C42  positiv

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
 82J  plan-1  C13  0.020
 82J  plan-1  C11  0.020
 82J  plan-1  C12  0.020
 82J  plan-1  C8   0.020
 82J  plan-1  C10  0.020
 82J  plan-1  C14  0.020
 82J  plan-1  C25  0.020
 82J  plan-1  C30  0.020
 82J  plan-1  C42  0.020
 82J  plan-1  H50  0.020
 82J  plan-1  H49  0.020
 82J  plan-1  H51  0.020
 82J  plan-2  N24  0.020
 82J  plan-2  C26  0.020
 82J  plan-2  O27  0.020
 82J  plan-2  O28  0.020
 82J  plan-3  C18  0.020
 82J  plan-3  C17  0.020
 82J  plan-3  C19  0.020
 82J  plan-3  C20  0.020
 82J  plan-3  C21  0.020
 82J  plan-3  C22  0.020
 82J  plan-3  C23  0.020
 82J  plan-3  N24  0.020
 82J  plan-3  S36  0.020
 82J  plan-3  H54  0.020
 82J  plan-3  H55  0.020
 82J  plan-3  H56  0.020
 82J  plan-4  C1   0.020
 82J  plan-4  C2   0.020
 82J  plan-4  C3   0.020
 82J  plan-4  C4   0.020
 82J  plan-4  C5   0.020
 82J  plan-4  C6   0.020
 82J  plan-4  H43  0.020
 82J  plan-4  H44  0.020
 82J  plan-4  H45  0.020
 82J  plan-4  H46  0.020
 82J  plan-4  N7   0.020
 82J  plan-4  C31  0.020
 82J  plan-5  C17  0.020
 82J  plan-5  C8   0.020
 82J  plan-5  C9   0.020
 82J  plan-5  O15  0.020
 82J  plan-5  N16  0.020
 82J  plan-5  C35  0.020
 82J  plan-6  C2   0.020
 82J  plan-6  N32  0.020
 82J  plan-6  O33  0.020
 82J  plan-6  H64  0.020
 82J  plan-6  H65  0.020
 82J  plan-6  C31  0.020
 82J  plan-7  C22  0.020
 82J  plan-7  N24  0.020
 82J  plan-7  C26  0.020
 82J  plan-7  H57  0.020
 82J  plan-8  C4   0.020
 82J  plan-8  C8   0.020
 82J  plan-8  H47  0.020
 82J  plan-8  N7   0.020

