# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  7 14:11:25 2022
#   Inital geometry file: a 339 line input string
#   Ligand name: (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6
#
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
 L88  L88  '(4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid (non-preferred name)'  ligand  139  75  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L88
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
 L88  O2   O  O      0  -0.485  12.4971   -7.7613  20.6618
 L88  C11  C  C      0   0.577  11.5872   -7.0203  20.9999
 L88  C12  C  CH2    0  -0.568  10.4108   -6.7078  20.1003
 L88  C13  C  CH2    0  -0.504  10.7635   -6.7965  18.6177
 L88  C27  C  CR6    0   0.119   9.5660   -6.5190  17.7545
 L88  C14  C  CR16   0  -0.295   9.3641   -5.2670  17.1804
 L88  C17  C  CR16   0  -0.297   8.2462   -5.0053  16.4041
 L88  C16  C  CR6    0   0.116   7.2914   -5.9963  16.1711
 L88  C18  C  CR5    0  -0.213   6.1353   -5.7171  15.3201
 L88  S7   S  S2     0   0.241   4.6035   -6.4633  15.5996
 L88  C29  C  CR15   0  -0.571   3.9014   -5.6821  14.2523
 L88  C20  C  CR5    0   0.204   4.7916   -4.8702  13.6037
 L88  C21  C  CR6    0   0.096   4.4816   -4.0850  12.3998
 L88  C26  C  CR16   0  -0.320   5.1605   -2.8948  12.1324
 L88  C25  C  CR16   0  -0.235   4.8758   -2.1541  10.9944
 L88  C24  C  CR16   0  -0.267   3.9042   -2.5866  10.1023
 L88  C23  C  CR16   0  -0.235   3.2204   -3.7682  10.3584
 L88  C22  C  CR16   0  -0.315   3.5092   -4.5117  11.4925
 L88  C19  C  CR15   0  -0.274   6.0720   -4.8950  14.2321
 L88  C15  C  CR16   0  -0.299   7.4880   -7.2513  16.7517
 L88  C28  C  CR16   0  -0.284   8.6053   -7.5031  17.5302
 L88  N2   N  NH1    0  -0.651  11.5220   -6.4739  22.2324
 L88  C7   C  CH1    0  -0.223  12.6329   -6.5201  23.1612
 L88  C8   C  CH2    0  -0.428  13.7997   -5.6171  22.7654
 L88  C9   C  CH2    0  -0.558  13.3727   -4.1651  22.5692
 L88  C10  C  C      0   0.413  12.5775   -3.8927  21.2748
 L88  O4   O  OC    -1  -0.614  11.5111   -3.2529  21.3836
 L88  O4E  O  O      0  -0.609  13.0854   -4.3164  20.2146
 L88  C6   C  C      0   0.570  13.0652   -7.9624  23.4470
 L88  O1   O  O      0  -0.494  14.2411   -8.2636  23.5947
 L88  N1   N  NH1    0  -0.632  12.0590   -8.8333  23.6195
 L88  C53  C  CH2    0  -0.286  12.2696  -10.2362  23.8910
 L88  C54  C  CH2    0  -0.468  12.4687  -11.0830  22.6365
 L88  C55  C  CH2    0  -0.146  12.8752  -12.5044  22.9681
 L88  O56  O  O2     0  -0.484  11.8654  -13.1259  23.7287
 L88  C57  C  CH2    0  -0.150  12.2490  -14.3810  24.2285
 L88  C58  C  CH2    0  -0.198  11.1659  -14.9664  25.1089
 L88  O67  O  O2     0  -0.489  10.9835  -14.2692  26.3193
 L88  C68  C  CH2    0  -0.174   9.9491  -13.3145  26.3048
 L88  C69  C  CH2    0  -0.172   9.8243  -12.6619  27.6601
 L88  O70  O  O2     0  -0.488  10.9736  -11.9014  27.9375
 L88  C71  C  CH2    0  -0.150  10.7538  -10.7817  28.7637
 L88  C72  C  CH2    0  -0.467  11.9734   -9.8790  28.7156
 L88  C73  C  CH2    0  -0.278  12.3574   -9.5388  27.2785
 L88  N74  N  NH1    0  -0.632  13.3820   -8.5274  27.1637
 L88  C75  C  C      0   0.565  13.1217   -7.2262  26.9678
 L88  O77  O  O      0  -0.493  11.9880   -6.7761  26.8823
 L88  C76  C  CH1    0  -0.229  14.3555   -6.3524  26.7246
 L88  C78  C  CH2    0  -0.428  14.0367   -4.8594  26.6731
 L88  C83  C  CH2    0  -0.553  15.2642   -4.0135  26.3393
 L88  C79  C  C      0   0.428  16.2514   -3.8258  27.5087
 L88  O80  O  O      0  -0.612  17.4554   -4.0846  27.2969
 L88  O81  O  OC    -1  -0.605  15.7603   -3.3993  28.5751
 L88  N82  N  NH1    0  -0.649  15.4385   -6.6862  27.6269
 L88  C84  C  C      0   0.566  15.3133   -6.6340  28.9699
 L88  O85  O  O      0  -0.486  14.2303   -6.5185  29.5236
 L88  C86  C  CH2    0  -0.563  16.6096   -6.7686  29.7367
 L88  C5   C  CH2    0  -0.518  16.6722   -5.7984  30.9209
 L88  C87  C  C      0   0.114  18.0670   -5.6736  31.4625
 L88  C88  C  C1     0  -0.280  19.0147   -4.9096  30.7804
 L88  C89  C  C1     0  -0.304  20.3076   -4.7828  31.2554
 L88  C90  C  C      0   0.124  20.6992   -5.4117  32.4411
 L88  C91  C  C1     0  -0.303  19.7555   -6.1838  33.1187
 L88  C92  C  C1     0  -0.298  18.4630   -6.3138  32.6316
 L88  C93  C  CR5    0  -0.211  22.0599   -5.2399  32.9478
 L88  C94  C  CR15   0  -0.278  22.8964   -4.1746  32.7739
 L88  C95  C  CR5    0   0.206  24.1576   -4.3222  33.4231
 L88  C96  C  CR15   0  -0.571  24.2448   -5.5192  34.0796
 L88  S97  S  S2     0   0.239  22.8261   -6.4547  33.9064
 L88  C98  C  CR6    0   0.097  25.2243   -3.3109  33.3924
 L88  C99  C  CR16   0  -0.320  25.3572   -2.4509  32.3007
 L88  C1   C  CR16   0  -0.234  26.3676   -1.5010  32.2634
 L88  C2   C  CR16   0  -0.267  27.2663   -1.3934  33.3158
 L88  C3   C  CR16   0  -0.235  27.1433   -2.2427  34.4080
 L88  C4   C  CR16   0  -0.315  26.1309   -3.1891  34.4476
 L88  H1   H  HCH2   0   0.259  10.0112   -5.7179  20.3314
 L88  H2   H  HCH2   0   0.275   9.6138   -7.4209  20.3362
 L88  H3   H  HCH2   0   0.249  11.1568   -7.7893  18.3934
 L88  H4   H  HCH2   0   0.247  11.5553   -6.0790  18.3954
 L88  H5   H  HCR6   0   0.250  10.0910   -4.4805  17.3470
 L88  H6   H  HCR6   0   0.252   8.1096   -4.0161  15.9854
 L88  H7   H  HCR5   0   0.292   2.8601   -5.8451  14.0177
 L88  H8   H  HCR6   0   0.252   5.9109   -2.5313  12.8233
 L88  H9   H  HCR6   0   0.256   5.4136   -1.2335  10.8075
 L88  H10  H  HCR6   0   0.255   3.6827   -2.0096   9.2139
 L88  H11  H  HCR6   0   0.256   2.4658   -4.1200   9.6667
 L88  H12  H  HCR6   0   0.250   2.9854   -5.4442  11.6628
 L88  H13  H  HCR5   0   0.263   6.9338   -4.3587  13.8586
 L88  H14  H  HCR6   0   0.250   6.7763   -8.0494  16.5752
 L88  H15  H  HCR6   0   0.250   8.7388   -8.4894  17.9598
 L88  H16  H  HNH1   0   0.397  10.8202   -5.7705  22.3997
 L88  H17  H  HCH1   0   0.286  12.2289   -6.1457  24.1092
 L88  H18  H  HCH2   0   0.226  14.2859   -5.9880  21.8625
 L88  H19  H  HCH2   0   0.237  14.5459   -5.6655  23.5609
 L88  H20  H  HCH2   0   0.227  14.2807   -3.5529  22.5341
 L88  H21  H  HCH2   0   0.201  12.8110   -3.8241  23.4447
 L88  H23  H  HNH1   0   0.395  11.1193   -8.5228  23.4308
 L88  H24  H  HCH2   0   0.232  13.1406  -10.3373  24.5401
 L88  H25  H  HCH2   0   0.254  11.4105  -10.5942  24.4570
 L88  H26  H  HCH2   0   0.229  11.5606  -11.0758  22.0275
 L88  H27  H  HCH2   0   0.237  13.2615  -10.6461  22.0251
 L88  H28  H  HCH2   0   0.212  13.0658  -13.0679  22.0441
 L88  H29  H  HCH2   0   0.197  13.8214  -12.4890  23.5294
 L88  H30  H  HCH2   0   0.200  13.1828  -14.3013  24.8040
 L88  H31  H  HCH2   0   0.196  12.4424  -15.0905  23.4101
 L88  H32  H  HCH2   0   0.233  11.4708  -15.9865  25.3600
 L88  H33  H  HCH2   0   0.208  10.2255  -15.0445  24.5482
 L88  H34  H  HCH2   0   0.201   8.9856  -13.7882  26.0693
 L88  H35  H  HCH2   0   0.215  10.1187  -12.5398  25.5487
 L88  H36  H  HCH2   0   0.205   8.9293  -12.0265  27.6288
 L88  H37  H  HCH2   0   0.204   9.6506  -13.4181  28.4379
 L88  H38  H  HCH2   0   0.199   9.8766  -10.2204  28.4110
 L88  H39  H  HCH2   0   0.212  10.5429  -11.0831  29.7987
 L88  H40  H  HCH2   0   0.237  11.7366   -8.9652  29.2657
 L88  H41  H  HCH2   0   0.230  12.8196  -10.3454  29.2271
 L88  H42  H  HCH2   0   0.247  12.7202  -10.4321  26.7740
 L88  H43  H  HCH2   0   0.232  11.4780   -9.2029  26.7270
 L88  H44  H  HNH1   0   0.395  14.3442   -8.8197  27.2272
 L88  H45  H  HCH1   0   0.287  14.7176   -6.6428  25.7321
 L88  H46  H  HCH2   0   0.237  13.2790   -4.7081  25.9016
 L88  H47  H  HCH2   0   0.227  13.5956   -4.5224  27.6117
 L88  H48  H  HCH2   0   0.203  15.7735   -4.4277  25.4634
 L88  H49  H  HCH2   0   0.229  14.9120   -3.0188  26.0454
 L88  H51  H  HNH1   0   0.398  16.3689   -6.6452  27.2431
 L88  H52  H  HCH2   0   0.272  16.6989   -7.7994  30.0924
 L88  H53  H  HCH2   0   0.256  17.4588   -6.5990  29.0728
 L88  H54  H  HCH2   0   0.261  16.3339   -4.8177  30.5831
 L88  H55  H  HCH2   0   0.247  15.9911   -6.1250  31.7074
 L88  H56  H  H      0   0.240  18.7348   -4.4164  29.8550
 L88  H57  H  H      0   0.251  21.0235   -4.1953  30.6941
 L88  H58  H  H      0   0.249  20.0182   -6.6738  34.0492
 L88  H59  H  H      0   0.249  17.7478   -6.9135  33.1823
 L88  H60  H  HCR5   0   0.263  22.6037   -3.2849  32.2332
 L88  H61  H  HCR5   0   0.292  25.0842   -5.9112  34.6339
 L88  H62  H  HCR6   0   0.252  24.6773   -2.5314  31.4617
 L88  H63  H  HCR6   0   0.256  26.4551   -0.8472  31.4052
 L88  H64  H  HCR6   0   0.255  28.0544   -0.6523  33.2869
 L88  H65  H  HCR6   0   0.256  27.8330   -2.1624  35.2383
 L88  H66  H  HCR6   0   0.250  26.0356   -3.8274  35.3173

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
 L88  C29  S7   aromatic  1.708  0.020  1.708
 L88  C29  C20  aromatic  1.368  0.020  1.368
 L88  S7   C18  aromatic  1.727  0.020  1.727
 L88  C22  C23  aromatic  1.387  0.020  1.387
 L88  C22  C21  aromatic  1.397  0.020  1.397
 L88  C23  C24  aromatic  1.389  0.020  1.389
 L88  C20  C21  single    1.470  0.020  1.470
 L88  C20  C19  aromatic  1.427  0.020  1.427
 L88  C21  C26  aromatic  1.396  0.020  1.396
 L88  C15  C28  aromatic  1.385  0.020  1.385
 L88  C15  C16  aromatic  1.397  0.020  1.397
 L88  C18  C19  aromatic  1.365  0.020  1.365
 L88  C18  C16  single    1.462  0.020  1.462
 L88  C24  C25  aromatic  1.388  0.020  1.388
 L88  C28  C27  aromatic  1.393  0.020  1.393
 L88  C16  C17  aromatic  1.396  0.020  1.396
 L88  C26  C25  aromatic  1.387  0.020  1.387
 L88  C27  C13  single    1.502  0.020  1.502
 L88  C27  C14  aromatic  1.392  0.020  1.392
 L88  C17  C14  aromatic  1.386  0.020  1.386
 L88  C13  C12  single    1.527  0.020  1.527
 L88  C12  C11  single    1.514  0.020  1.514
 L88  O2   C11  double    1.221  0.020  1.221
 L88  O4E  C10  deloc     1.250  0.020  1.250
 L88  C11  N2   single    1.350  0.020  1.350
 L88  C10  C9   single    1.543  0.020  1.543
 L88  C10  O4   deloc     1.248  0.020  1.248
 L88  N2   C7   single    1.449  0.020  1.449
 L88  C9   C8   single    1.526  0.020  1.526
 L88  C8   C7   single    1.528  0.020  1.528
 L88  C7   C6   single    1.533  0.020  1.533
 L88  N1   C6   single    1.342  0.020  1.342
 L88  N1   C53  single    1.444  0.020  1.444
 L88  C6   O1   double    1.223  0.020  1.223
 L88  C53  C54  single    1.527  0.020  1.527
 L88  C54  C55  single    1.515  0.020  1.515
 L88  C68  C69  single    1.509  0.020  1.509
 L88  C68  O67  single    1.408  0.020  1.408
 L88  C69  O70  single    1.406  0.020  1.406
 L88  C58  O67  single    1.409  0.020  1.409
 L88  C58  C57  single    1.514  0.020  1.514
 L88  C55  O56  single    1.409  0.020  1.409
 L88  C71  O70  single    1.409  0.020  1.409
 L88  C71  C72  single    1.518  0.020  1.518
 L88  O56  C57  single    1.404  0.020  1.404
 L88  C72  C73  single    1.526  0.020  1.526
 L88  C73  N74  single    1.444  0.020  1.444
 L88  O77  C75  double    1.223  0.020  1.223
 L88  N74  C75  single    1.341  0.020  1.341
 L88  C75  C76  single    1.531  0.020  1.531
 L88  C76  C78  single    1.527  0.020  1.527
 L88  C76  N82  single    1.449  0.020  1.449
 L88  C78  C83  single    1.528  0.020  1.528
 L88  O80  C79  deloc     1.250  0.020  1.250
 L88  C83  C79  single    1.542  0.020  1.542
 L88  N82  C84  single    1.350  0.020  1.350
 L88  C79  O81  deloc     1.249  0.020  1.249
 L88  C84  O85  double    1.222  0.020  1.222
 L88  C84  C86  single    1.512  0.020  1.512
 L88  C86  C5   single    1.532  0.020  1.532
 L88  C88  C89  aromatic  1.383  0.020  1.383
 L88  C88  C87  aromatic  1.395  0.020  1.395
 L88  C5   C87  single    1.502  0.020  1.502
 L88  C89  C90  aromatic  1.398  0.020  1.398
 L88  C87  C92  aromatic  1.390  0.020  1.390
 L88  C1   C99  aromatic  1.387  0.020  1.387
 L88  C1   C2   aromatic  1.388  0.020  1.388
 L88  C99  C98  aromatic  1.396  0.020  1.396
 L88  C90  C93  single    1.462  0.020  1.462
 L88  C90  C91  aromatic  1.395  0.020  1.395
 L88  C92  C91  aromatic  1.387  0.020  1.387
 L88  C2   C3   aromatic  1.389  0.020  1.389
 L88  C94  C93  aromatic  1.366  0.020  1.366
 L88  C94  C95  aromatic  1.426  0.020  1.426
 L88  C93  S97  aromatic  1.727  0.020  1.727
 L88  C98  C95  single    1.470  0.020  1.470
 L88  C98  C4   aromatic  1.397  0.020  1.397
 L88  C95  C96  aromatic  1.368  0.020  1.368
 L88  C3   C4   aromatic  1.386  0.020  1.386
 L88  S97  C96  aromatic  1.708  0.020  1.708
 L88  C12  H1   single    0.970  0.020  1.090
 L88  C12  H2   single    0.970  0.020  1.090
 L88  C13  H3   single    0.970  0.020  1.090
 L88  C13  H4   single    0.970  0.020  1.090
 L88  C14  H5   single    0.930  0.020  1.080
 L88  C17  H6   single    0.930  0.020  1.080
 L88  C29  H7   single    0.930  0.020  1.080
 L88  C26  H8   single    0.930  0.020  1.080
 L88  C25  H9   single    0.930  0.020  1.080
 L88  C24  H10  single    0.930  0.020  1.080
 L88  C23  H11  single    0.930  0.020  1.080
 L88  C22  H12  single    0.930  0.020  1.080
 L88  C19  H13  single    0.930  0.020  1.080
 L88  C15  H14  single    0.930  0.020  1.080
 L88  C28  H15  single    0.930  0.020  1.080
 L88  N2   H16  single    0.890  0.020  1.040
 L88  C7   H17  single    0.970  0.020  1.090
 L88  C8   H18  single    0.970  0.020  1.090
 L88  C8   H19  single    0.970  0.020  1.090
 L88  C9   H20  single    0.970  0.020  1.090
 L88  C9   H21  single    0.970  0.020  1.090
 L88  N1   H23  single    0.860  0.020  1.020
 L88  C53  H24  single    0.970  0.020  1.090
 L88  C53  H25  single    0.970  0.020  1.090
 L88  C54  H26  single    0.970  0.020  1.090
 L88  C54  H27  single    0.970  0.020  1.090
 L88  C55  H28  single    0.970  0.020  1.090
 L88  C55  H29  single    0.970  0.020  1.090
 L88  C57  H30  single    0.970  0.020  1.090
 L88  C57  H31  single    0.970  0.020  1.090
 L88  C58  H32  single    0.970  0.020  1.090
 L88  C58  H33  single    0.970  0.020  1.090
 L88  C68  H34  single    0.970  0.020  1.090
 L88  C68  H35  single    0.970  0.020  1.090
 L88  C69  H36  single    0.970  0.020  1.090
 L88  C69  H37  single    0.970  0.020  1.090
 L88  C71  H38  single    0.970  0.020  1.090
 L88  C71  H39  single    0.970  0.020  1.090
 L88  C72  H40  single    0.970  0.020  1.090
 L88  C72  H41  single    0.970  0.020  1.090
 L88  C73  H42  single    0.970  0.020  1.090
 L88  C73  H43  single    0.970  0.020  1.090
 L88  N74  H44  single    0.860  0.020  1.020
 L88  C76  H45  single    0.970  0.020  1.090
 L88  C78  H46  single    0.970  0.020  1.090
 L88  C78  H47  single    0.970  0.020  1.090
 L88  C83  H48  single    0.970  0.020  1.090
 L88  C83  H49  single    0.970  0.020  1.090
 L88  N82  H51  single    0.890  0.020  1.040
 L88  C86  H52  single    0.970  0.020  1.090
 L88  C86  H53  single    0.970  0.020  1.090
 L88  C5   H54  single    0.970  0.020  1.090
 L88  C5   H55  single    0.970  0.020  1.090
 L88  C88  H56  single    0.930  0.020  1.080
 L88  C89  H57  single    0.930  0.020  1.080
 L88  C91  H58  single    0.930  0.020  1.080
 L88  C92  H59  single    0.930  0.020  1.080
 L88  C94  H60  single    0.930  0.020  1.080
 L88  C96  H61  single    0.930  0.020  1.080
 L88  C99  H62  single    0.930  0.020  1.080
 L88  C1   H63  single    0.930  0.020  1.080
 L88  C2   H64  single    0.930  0.020  1.080
 L88  C3   H65  single    0.930  0.020  1.080
 L88  C4   H66  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
 L88  N2   C11  C12  114.94  3.000
 L88  N2   C11  O2   122.30  3.000
 L88  C12  C11  O2   122.67  3.000
 L88  H2   C12  H1   106.16  3.000
 L88  H2   C12  C13  109.85  3.000
 L88  H1   C12  C13  110.04  3.000
 L88  H2   C12  C11  107.65  3.000
 L88  H1   C12  C11  110.22  3.000
 L88  C13  C12  C11  112.68  3.000
 L88  H4   C13  H3   107.14  3.000
 L88  H4   C13  C27  109.87  3.000
 L88  H3   C13  C27  109.71  3.000
 L88  H4   C13  C12  109.11  3.000
 L88  H3   C13  C12  109.62  3.000
 L88  C27  C13  C12  111.30  3.000
 L88  C28  C27  C14  117.96  3.000
 L88  C14  C27  C13  121.25  3.000
 L88  C28  C27  C13  120.78  3.000
 L88  H5   C14  C17  119.35  3.000
 L88  H5   C14  C27  119.47  3.000
 L88  C17  C14  C27  121.19  3.000
 L88  H6   C17  C16  119.85  3.000
 L88  H6   C17  C14  119.40  3.000
 L88  C16  C17  C14  120.75  3.000
 L88  C15  C16  C18  121.65  3.000
 L88  C18  C16  C17  120.16  3.000
 L88  C15  C16  C17  118.19  3.000
 L88  C19  C18  S7   110.38  3.000
 L88  C19  C18  C16  127.98  3.000
 L88  S7   C18  C16  121.64  3.000
 L88  C29  S7   C18   92.25  3.000
 L88  H7   C29  C20  127.88  3.000
 L88  H7   C29  S7   119.91  3.000
 L88  C20  C29  S7   112.19  3.000
 L88  C19  C20  C21  124.00  3.000
 L88  C19  C20  C29  111.40  3.000
 L88  C21  C20  C29  124.59  3.000
 L88  C22  C21  C26  118.33  3.000
 L88  C26  C21  C20  120.63  3.000
 L88  C22  C21  C20  121.03  3.000
 L88  H8   C26  C25  119.10  3.000
 L88  H8   C26  C21  120.06  3.000
 L88  C25  C26  C21  120.83  3.000
 L88  H9   C25  C24  120.12  3.000
 L88  H9   C25  C26  119.59  3.000
 L88  C24  C25  C26  120.30  3.000
 L88  H10  C24  C23  120.28  3.000
 L88  H10  C24  C25  120.31  3.000
 L88  C23  C24  C25  119.41  3.000
 L88  H11  C23  C22  119.58  3.000
 L88  H11  C23  C24  120.12  3.000
 L88  C22  C23  C24  120.29  3.000
 L88  H12  C22  C23  119.31  3.000
 L88  H12  C22  C21  119.84  3.000
 L88  C23  C22  C21  120.84  3.000
 L88  H13  C19  C20  123.67  3.000
 L88  H13  C19  C18  122.48  3.000
 L88  C20  C19  C18  113.77  3.000
 L88  H14  C15  C28  119.18  3.000
 L88  H14  C15  C16  120.10  3.000
 L88  C28  C15  C16  120.70  3.000
 L88  H15  C28  C15  119.18  3.000
 L88  H15  C28  C27  119.60  3.000
 L88  C15  C28  C27  121.22  3.000
 L88  H16  N2   C7   116.73  3.000
 L88  H16  N2   C11  117.89  3.000
 L88  C7   N2   C11  122.38  3.000
 L88  H17  C7   C6   105.31  3.000
 L88  H17  C7   C8   107.67  3.000
 L88  C6   C7   C8   112.90  3.000
 L88  H17  C7   N2   105.13  3.000
 L88  C6   C7   N2   111.46  3.000
 L88  C8   C7   N2   113.63  3.000
 L88  H19  C8   H18  106.47  3.000
 L88  H19  C8   C9   109.09  3.000
 L88  H18  C8   C9   109.99  3.000
 L88  H19  C8   C7   107.89  3.000
 L88  H18  C8   C7   110.74  3.000
 L88  C9   C8   C7   112.46  3.000
 L88  H21  C9   H20  106.07  3.000
 L88  H21  C9   C10  110.57  3.000
 L88  H20  C9   C10  107.55  3.000
 L88  H21  C9   C8   109.70  3.000
 L88  H20  C9   C8   107.69  3.000
 L88  C10  C9   C8   114.83  3.000
 L88  O4E  C10  O4   126.50  3.000
 L88  O4   C10  C9   117.23  3.000
 L88  O4E  C10  C9   116.25  3.000
 L88  N1   C6   O1   123.07  3.000
 L88  O1   C6   C7   121.71  3.000
 L88  N1   C6   C7   115.04  3.000
 L88  H23  N1   C53  118.07  3.000
 L88  H23  N1   C6   118.38  3.000
 L88  C53  N1   C6   123.04  3.000
 L88  H25  C53  H24  106.86  3.000
 L88  H25  C53  C54  110.33  3.000
 L88  H24  C53  C54  109.48  3.000
 L88  H25  C53  N1   107.57  3.000
 L88  H24  C53  N1   108.56  3.000
 L88  C54  C53  N1   113.79  3.000
 L88  H27  C54  H26  106.76  3.000
 L88  H27  C54  C55  107.64  3.000
 L88  H26  C54  C55  110.54  3.000
 L88  H27  C54  C53  109.43  3.000
 L88  H26  C54  C53  110.23  3.000
 L88  C55  C54  C53  112.06  3.000
 L88  H29  C55  H28  106.67  3.000
 L88  H29  C55  O56  110.32  3.000
 L88  H28  C55  O56  110.61  3.000
 L88  H29  C55  C54  109.23  3.000
 L88  H28  C55  C54  110.10  3.000
 L88  O56  C55  C54  109.86  3.000
 L88  C57  O56  C55  112.99  3.000
 L88  H31  C57  H30  106.66  3.000
 L88  H31  C57  C58  108.00  3.000
 L88  H30  C57  C58  109.34  3.000
 L88  H31  C57  O56  111.08  3.000
 L88  H30  C57  O56  110.70  3.000
 L88  C58  C57  O56  110.93  3.000
 L88  H33  C58  H32  106.84  3.000
 L88  H33  C58  O67  111.29  3.000
 L88  H32  C58  O67  107.48  3.000
 L88  H33  C58  C57  110.09  3.000
 L88  H32  C58  C57  107.15  3.000
 L88  O67  C58  C57  113.65  3.000
 L88  C68  O67  C58  114.96  3.000
 L88  H35  C68  H34  107.01  3.000
 L88  H35  C68  C69  109.06  3.000
 L88  H34  C68  C69  107.84  3.000
 L88  H35  C68  O67  111.89  3.000
 L88  H34  C68  O67  110.74  3.000
 L88  C69  C68  O67  110.17  3.000
 L88  H37  C69  H36  106.84  3.000
 L88  H37  C69  O70  111.22  3.000
 L88  H36  C69  O70  111.04  3.000
 L88  H37  C69  C68  110.55  3.000
 L88  H36  C69  C68  106.98  3.000
 L88  O70  C69  C68  110.09  3.000
 L88  C71  O70  C69  114.71  3.000
 L88  H39  C71  H38  106.81  3.000
 L88  H39  C71  C72  110.32  3.000
 L88  H38  C71  C72  109.10  3.000
 L88  H39  C71  O70  111.37  3.000
 L88  H38  C71  O70  110.01  3.000
 L88  C72  C71  O70  109.19  3.000
 L88  H41  C72  H40  106.80  3.000
 L88  H41  C72  C73  109.93  3.000
 L88  H40  C72  C73  110.01  3.000
 L88  H41  C72  C71  110.69  3.000
 L88  H40  C72  C71  107.89  3.000
 L88  C73  C72  C71  111.38  3.000
 L88  H43  C73  H42  106.69  3.000
 L88  H43  C73  N74  108.43  3.000
 L88  H42  C73  N74  107.54  3.000
 L88  H43  C73  C72  109.99  3.000
 L88  H42  C73  C72  109.72  3.000
 L88  N74  C73  C72  114.18  3.000
 L88  H44  N74  C75  118.42  3.000
 L88  H44  N74  C73  117.99  3.000
 L88  C75  N74  C73  123.59  3.000
 L88  C76  C75  O77  121.73  3.000
 L88  C76  C75  N74  114.86  3.000
 L88  O77  C75  N74  123.18  3.000
 L88  H45  C76  N82  104.84  3.000
 L88  H45  C76  C78  107.31  3.000
 L88  N82  C76  C78  113.72  3.000
 L88  H45  C76  C75  105.01  3.000
 L88  N82  C76  C75  111.83  3.000
 L88  C78  C76  C75  113.26  3.000
 L88  H47  C78  H46  106.54  3.000
 L88  H47  C78  C83  109.99  3.000
 L88  H46  C78  C83  109.05  3.000
 L88  H47  C78  C76  110.95  3.000
 L88  H46  C78  C76  107.70  3.000
 L88  C83  C78  C76  112.39  3.000
 L88  H49  C83  H48  106.18  3.000
 L88  H49  C83  C79  107.39  3.000
 L88  H48  C83  C79  110.79  3.000
 L88  H49  C83  C78  107.65  3.000
 L88  H48  C83  C78  109.82  3.000
 L88  C79  C83  C78  114.59  3.000
 L88  O81  C79  O80  126.46  3.000
 L88  O81  C79  C83  115.93  3.000
 L88  O80  C79  C83  117.59  3.000
 L88  H51  N82  C84  117.59  3.000
 L88  H51  N82  C76  116.34  3.000
 L88  C84  N82  C76  122.79  3.000
 L88  C86  C84  O85  122.58  3.000
 L88  C86  C84  N82  114.93  3.000
 L88  O85  C84  N82  122.46  3.000
 L88  H53  C86  H52  106.30  3.000
 L88  H53  C86  C5   109.88  3.000
 L88  H52  C86  C5   110.00  3.000
 L88  H53  C86  C84  110.17  3.000
 L88  H52  C86  C84  108.59  3.000
 L88  C5   C86  C84  111.75  3.000
 L88  H55  C5   H54  107.39  3.000
 L88  H55  C5   C87  110.18  3.000
 L88  H54  C5   C87  108.97  3.000
 L88  H55  C5   C86  110.01  3.000
 L88  H54  C5   C86  108.50  3.000
 L88  C87  C5   C86  111.68  3.000
 L88  C92  C87  C88  118.02  3.000
 L88  C92  C87  C5   121.97  3.000
 L88  C88  C87  C5   120.01  3.000
 L88  H56  C88  C89  119.49  3.000
 L88  H56  C88  C87  119.37  3.000
 L88  C89  C88  C87  121.14  3.000
 L88  H57  C89  C90  119.90  3.000
 L88  H57  C89  C88  119.32  3.000
 L88  C90  C89  C88  120.78  3.000
 L88  C93  C90  C91  121.75  3.000
 L88  C91  C90  C89  118.13  3.000
 L88  C93  C90  C89  120.11  3.000
 L88  H58  C91  C92  119.00  3.000
 L88  H58  C91  C90  120.22  3.000
 L88  C92  C91  C90  120.77  3.000
 L88  H59  C92  C91  119.23  3.000
 L88  H59  C92  C87  119.61  3.000
 L88  C91  C92  C87  121.15  3.000
 L88  S97  C93  C94  110.35  3.000
 L88  S97  C93  C90  121.51  3.000
 L88  C94  C93  C90  128.14  3.000
 L88  H60  C94  C95  123.51  3.000
 L88  H60  C94  C93  122.66  3.000
 L88  C95  C94  C93  113.77  3.000
 L88  C98  C95  C96  124.45  3.000
 L88  C96  C95  C94  111.43  3.000
 L88  C98  C95  C94  124.12  3.000
 L88  H61  C96  S97  119.93  3.000
 L88  H61  C96  C95  127.86  3.000
 L88  S97  C96  C95  112.19  3.000
 L88  C96  S97  C93   92.26  3.000
 L88  C4   C98  C99  118.38  3.000
 L88  C4   C98  C95  121.02  3.000
 L88  C99  C98  C95  120.60  3.000
 L88  H62  C99  C1   119.16  3.000
 L88  H62  C99  C98  120.02  3.000
 L88  C1   C99  C98  120.81  3.000
 L88  H63  C1   C2   120.13  3.000
 L88  H63  C1   C99  119.60  3.000
 L88  C2   C1   C99  120.28  3.000
 L88  H64  C2   C3   120.28  3.000
 L88  H64  C2   C1   120.29  3.000
 L88  C3   C2   C1   119.44  3.000
 L88  H65  C3   C4   119.61  3.000
 L88  H65  C3   C2   120.09  3.000
 L88  C4   C3   C2   120.30  3.000
 L88  H66  C4   C3   119.31  3.000
 L88  H66  C4   C98  119.88  3.000
 L88  C3   C4   C98  120.80  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
 L88  CONST_01   C16  C15  C28  C27     0.00   0.0  0
 L88  CONST_02   C16  C17  C14  C27     0.00   0.0  0
 L88  CONST_03   C15  C28  C27  C14     0.00   0.0  0
 L88  CONST_04   C15  C16  C17  C14     0.00   0.0  0
 L88  CONST_05   C18  C16  C17  C14   180.00   0.0  0
 L88  CONST_06   C28  C15  C16  C17     0.00   0.0  0
 L88  CONST_09   C28  C27  C14  C17     0.00   0.0  0
 L88  CONST_10   C29  S7   C18  C16   180.00   0.0  0
 L88  CONST_11   C20  C19  C18  C16   180.00   0.0  0
 L88  CONST_12   C20  C29  S7   C18     0.00   0.0  0
 L88  CONST_13   C29  C20  C19  C18     0.00   0.0  0
 L88  CONST_14   C21  C20  C19  C18   180.00   0.0  0
 L88  CONST_15   C28  C15  C16  C18   180.00   0.0  0
 L88  CONST_16   C21  C20  C29  S7    180.00   0.0  0
 L88  CONST_17   C19  C20  C29  S7      0.00   0.0  0
 L88  CONST_18   C20  C19  C18  S7      0.00   0.0  0
 L88  CONST_20   C19  C18  S7   C29     0.00   0.0  0
 L88  CONST_23   C23  C22  C21  C20   180.00   0.0  0
 L88  CONST_24   C25  C26  C21  C20   180.00   0.0  0
 L88  CONST_25   C24  C23  C22  C21     0.00   0.0  0
 L88  CONST_26   C24  C25  C26  C21     0.00   0.0  0
 L88  CONST_27   C23  C22  C21  C26     0.00   0.0  0
 L88  CONST_29   C23  C24  C25  C26     0.00   0.0  0
 L88  CONST_30   C22  C23  C24  C25     0.00   0.0  0
 L88  CONST_31   C22  C21  C26  C25     0.00   0.0  0
 L88  CONST_34   C90  C89  C88  C87     0.00   0.0  0
 L88  CONST_35   C90  C91  C92  C87     0.00   0.0  0
 L88  CONST_36   C93  C90  C89  C88   180.00   0.0  0
 L88  CONST_37   C91  C90  C89  C88     0.00   0.0  0
 L88  CONST_38   C91  C92  C87  C88     0.00   0.0  0
 L88  CONST_39   C92  C87  C88  C89     0.00   0.0  0
 L88  CONST_42   C92  C91  C90  C89     0.00   0.0  0
 L88  CONST_43   C95  C94  C93  C90   180.00   0.0  0
 L88  CONST_44   C96  S97  C93  C90   180.00   0.0  0
 L88  CONST_47   C93  C90  C91  C92   180.00   0.0  0
 L88  CONST_48   C98  C95  C94  C93   180.00   0.0  0
 L88  CONST_49   C96  C95  C94  C93     0.00   0.0  0
 L88  CONST_50   C95  C96  S97  C93     0.00   0.0  0
 L88  CONST_51   C96  S97  C93  C94     0.00   0.0  0
 L88  CONST_54   S97  C96  C95  C94     0.00   0.0  0
 L88  CONST_55   S97  C93  C94  C95     0.00   0.0  0
 L88  CONST_56   C1   C99  C98  C95   180.00   0.0  0
 L88  CONST_57   C3   C4   C98  C95   180.00   0.0  0
 L88  CONST_60   C98  C95  C96  S97   180.00   0.0  0
 L88  CONST_61   C2   C1   C99  C98     0.00   0.0  0
 L88  CONST_62   C2   C3   C4   C98     0.00   0.0  0
 L88  CONST_63   C3   C2   C1   C99     0.00   0.0  0
 L88  CONST_64   C3   C4   C98  C99     0.00   0.0  0
 L88  CONST_65   C4   C98  C99  C1      0.00   0.0  0
 L88  CONST_66   C4   C3   C2   C1      0.00   0.0  0
 L88  CONST_67   C15  C28  C27  C13   180.00   0.0  0
 L88  CONST_68   C17  C14  C27  C13   180.00   0.0  0
 L88  CONST_69   C89  C88  C87  C5    180.00   0.0  0
 L88  CONST_70   C91  C92  C87  C5    180.00   0.0  0
 L88  CONST_71   H14  C15  C28  C27   180.00   0.0  0
 L88  CONST_72   H6   C17  C14  C27   180.00   0.0  0
 L88  CONST_73   H15  C28  C27  C14   180.00   0.0  0
 L88  CONST_74   H13  C19  C18  C16     0.00   0.0  0
 L88  CONST_75   H5   C14  C17  C16   180.00   0.0  0
 L88  CONST_76   H7   C29  S7   C18   180.00   0.0  0
 L88  CONST_77   H12  C22  C21  C20     0.00   0.0  0
 L88  CONST_78   H8   C26  C21  C20     0.00   0.0  0
 L88  CONST_79   H11  C23  C22  C21   180.00   0.0  0
 L88  CONST_80   H9   C25  C26  C21   180.00   0.0  0
 L88  CONST_81   H10  C24  C25  C26   180.00   0.0  0
 L88  CONST_82   H57  C89  C88  C87   180.00   0.0  0
 L88  CONST_83   H58  C91  C92  C87   180.00   0.0  0
 L88  CONST_84   H59  C92  C87  C88   180.00   0.0  0
 L88  CONST_85   H56  C88  C89  C90   180.00   0.0  0
 L88  CONST_86   H60  C94  C93  C90     0.00   0.0  0
 L88  CONST_87   H61  C96  S97  C93   180.00   0.0  0
 L88  CONST_88   H62  C99  C98  C95     0.00   0.0  0
 L88  CONST_89   H66  C4   C98  C95     0.00   0.0  0
 L88  CONST_90   H63  C1   C99  C98   180.00   0.0  0
 L88  CONST_91   H65  C3   C4   C98   180.00   0.0  0
 L88  CONST_92   H64  C2   C1   C99   180.00   0.0  0
 L88  CONST_93   C7   N2   C11  O2      0.00   0.0  0
 L88  CONST_94   C7   N2   C11  C12   180.00   0.0  0
 L88  CONST_95   C53  N1   C6   C7    180.00   0.0  0
 L88  CONST_96   C53  N1   C6   O1      0.00   0.0  0
 L88  CONST_97   O77  C75  N74  C73     0.00   0.0  0
 L88  CONST_98   C76  C75  N74  C73   180.00   0.0  0
 L88  CONST_99   O85  C84  N82  C76     0.00   0.0  0
 L88  CONST_100  C86  C84  N82  C76   180.00   0.0  0
 L88  CONST_101  H16  N2   C11  O2    180.00   0.0  0
 L88  CONST_102  H23  N1   C6   C7      0.00   0.0  0
 L88  CONST_103  H44  N74  C75  O77   180.00   0.0  0
 L88  CONST_104  H51  N82  C84  O85   180.00   0.0  0
 L88  Var_01     C28  C27  C13  C12   -79.36  30.0  3
 L88  Var_02     C88  C87  C5   C86    76.48  30.0  2
 L88  Var_03     C27  C13  C12  C11   178.40  30.0  2
 L88  Var_04     C87  C5   C86  C84  -165.34  30.0  3
 L88  Var_05     C13  C12  C11  O2    -28.20  30.0  2
 L88  Var_06     C10  C9   C8   C7    -73.92  30.0  1
 L88  Var_07     O4E  C10  C9   C8    -50.94  30.0  3
 L88  Var_08     C54  C53  N1   C6    -85.26  30.0  3
 L88  Var_09     C55  C54  C53  N1    172.09  30.0  3
 L88  Var_10     O56  C55  C54  C53    61.20  30.0  3
 L88  Var_11     C58  C57  O56  C55   176.39  30.0  3
 L88  Var_12     O67  C58  C57  O56   -68.39  30.0  2
 L88  Var_13     C69  C68  O67  C58   178.47  30.0  1
 L88  Var_14     O70  C69  C68  O67    66.30  30.0  3
 L88  Var_15     C72  C71  O70  C69  -166.67  30.0  1
 L88  Var_16     C73  C72  C71  O70    52.60  30.0  3
 L88  Var_17     N74  C73  C72  C71   171.22  30.0  3
 L88  Var_18     C75  N74  C73  C72   -95.92  30.0  3
 L88  Var_19     C79  C83  C78  C76   -76.33  30.0  3
 L88  Var_20     O80  C79  C83  C78   128.69  30.0  3
 L88  Var_21     C5   C86  C84  N82   138.78  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
 L88  chir_01  C7   N2   C8   C6   positiv
 L88  chir_02  C76  C75  C78  N82  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
 L88  plan-1   C16  0.020
 L88  plan-1   C18  0.020
 L88  plan-1   S7   0.020
 L88  plan-1   C29  0.020
 L88  plan-1   C20  0.020
 L88  plan-1   C21  0.020
 L88  plan-1   C19  0.020
 L88  plan-1   H7   0.020
 L88  plan-1   H13  0.020
 L88  plan-2   C76  0.020
 L88  plan-2   N82  0.020
 L88  plan-2   C84  0.020
 L88  plan-2   O85  0.020
 L88  plan-2   C86  0.020
 L88  plan-2   H51  0.020
 L88  plan-3   C9   0.020
 L88  plan-3   C10  0.020
 L88  plan-3   O4   0.020
 L88  plan-3   O4E  0.020
 L88  plan-4   C83  0.020
 L88  plan-4   C79  0.020
 L88  plan-4   O80  0.020
 L88  plan-4   O81  0.020
 L88  plan-5   C90  0.020
 L88  plan-5   C93  0.020
 L88  plan-5   C94  0.020
 L88  plan-5   C95  0.020
 L88  plan-5   C96  0.020
 L88  plan-5   S97  0.020
 L88  plan-5   C98  0.020
 L88  plan-5   H60  0.020
 L88  plan-5   H61  0.020
 L88  plan-6   C20  0.020
 L88  plan-6   C21  0.020
 L88  plan-6   C26  0.020
 L88  plan-6   C25  0.020
 L88  plan-6   C24  0.020
 L88  plan-6   C23  0.020
 L88  plan-6   C22  0.020
 L88  plan-6   H8   0.020
 L88  plan-6   H9   0.020
 L88  plan-6   H10  0.020
 L88  plan-6   H11  0.020
 L88  plan-6   H12  0.020
 L88  plan-7   C13  0.020
 L88  plan-7   C27  0.020
 L88  plan-7   C14  0.020
 L88  plan-7   C17  0.020
 L88  plan-7   C16  0.020
 L88  plan-7   C18  0.020
 L88  plan-7   C15  0.020
 L88  plan-7   C28  0.020
 L88  plan-7   H5   0.020
 L88  plan-7   H6   0.020
 L88  plan-7   H14  0.020
 L88  plan-7   H15  0.020
 L88  plan-8   C5   0.020
 L88  plan-8   C87  0.020
 L88  plan-8   C88  0.020
 L88  plan-8   C89  0.020
 L88  plan-8   C90  0.020
 L88  plan-8   C91  0.020
 L88  plan-8   C92  0.020
 L88  plan-8   C93  0.020
 L88  plan-8   H56  0.020
 L88  plan-8   H57  0.020
 L88  plan-8   H58  0.020
 L88  plan-8   H59  0.020
 L88  plan-9   C95  0.020
 L88  plan-9   C98  0.020
 L88  plan-9   C99  0.020
 L88  plan-9   C1   0.020
 L88  plan-9   C2   0.020
 L88  plan-9   C3   0.020
 L88  plan-9   C4   0.020
 L88  plan-9   H62  0.020
 L88  plan-9   H63  0.020
 L88  plan-9   H64  0.020
 L88  plan-9   H65  0.020
 L88  plan-9   H66  0.020
 L88  plan-10  O2   0.020
 L88  plan-10  C11  0.020
 L88  plan-10  C12  0.020
 L88  plan-10  N2   0.020
 L88  plan-10  C7   0.020
 L88  plan-10  H16  0.020
 L88  plan-11  C7   0.020
 L88  plan-11  C6   0.020
 L88  plan-11  O1   0.020
 L88  plan-11  N1   0.020
 L88  plan-11  C53  0.020
 L88  plan-11  H23  0.020
 L88  plan-12  C73  0.020
 L88  plan-12  N74  0.020
 L88  plan-12  C75  0.020
 L88  plan-12  O77  0.020
 L88  plan-12  C76  0.020
 L88  plan-12  H44  0.020

