# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jan 25 15:12:19 2023
#   Inital geometry file: a 490 line input string
#   Ligand name: 8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O
#
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
 L0T  L0T  "8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate"  ligand  184  140  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L0T
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
 L0T  N3   N  NH1    0  -0.576   5.7320  -24.1128  25.5287
 L0T  C4   C  CR6    0   0.211   5.0099  -24.7680  24.5428
 L0T  C5   C  CR66   0   0.045   3.6153  -24.9471  24.8189
 L0T  C6   C  CR66   0   0.194   2.7468  -25.4919  23.8398
 L0T  C9   C  CR16   0  -0.299   5.5130  -25.2378  23.3543
 L0T  C66  C  CR6    0  -0.054   7.2310  -29.2302  34.7965
 L0T  C2   C  C      0   0.527   7.0206  -23.6785  25.4928
 L0T  C1   C  CH3    0  -0.750   7.4195  -22.8141  26.6609
 L0T  O34  O  O      0  -0.491   7.7924  -23.9265  24.5845
 L0T  C16  C  CR6    0  -0.190   1.3680  -25.5478  24.1800
 L0T  C17  C  CR16   0  -0.277   0.9569  -25.1552  25.4219
 L0T  C18  C  CR6    0   0.024   1.9194  -24.6995  26.3395
 L0T  N19  N  N      0  -0.454   3.1831  -24.5811  26.0365
 L0T  S20  S  S      0   1.347   0.1264  -26.0648  22.9742
 L0T  O2   O  OS     0  -0.696   0.2293  -25.0462  21.9193
 L0T  O3   O  OS     0  -0.619   0.5374  -27.4105  22.5498
 L0T  O5   O  OS    -1  -0.817  -1.1533  -26.0409  23.6964
 L0T  C3   C  C      0   0.504   1.4986  -24.2885  27.7217
 L0T  O4   O  O      0  -0.371   0.3283  -24.0913  27.9926
 L0T  N5   N  NH1    0  -0.681   2.5393  -24.1550  28.5725
 L0T  C10  C  CR6    0   0.197   2.5595  -23.6358  29.8556
 L0T  C11  C  CR66   0   0.156   3.8526  -23.5675  30.4667
 L0T  C12  C  CR66   0  -0.001   4.0178  -22.9478  31.7314
 L0T  C13  C  CR16   0  -0.244   2.8701  -22.4767  32.4074
 L0T  C14  C  CR16   0  -0.268   1.6396  -22.6209  31.8300
 L0T  C15  C  CR16   0  -0.222   1.4669  -23.1845  30.5537
 L0T  C19  C  CR6    0  -0.199   5.3476  -22.8605  32.2230
 L0T  C20  C  CR16   0  -0.284   6.3712  -23.4204  31.5129
 L0T  C21  C  CR6    0   0.109   6.0787  -24.0782  30.3052
 L0T  N22  N  N      0  -0.436   4.8771  -24.1229  29.7974
 L0T  S23  S  S      0   1.394   5.7242  -22.0258  33.7802
 L0T  O6   O  OS    -1  -0.745   4.9854  -22.7858  34.7984
 L0T  O7   O  OS     0  -0.634   5.2361  -20.6524  33.5868
 L0T  O8   O  OS     0  -0.741   7.1837  -22.1191  33.9193
 L0T  C27  C  C      0   0.506   7.1888  -24.7438  29.5417
 L0T  N28  N  NH1    0  -0.738   6.7515  -25.5983  28.5911
 L0T  O9   O  O      0  -0.317   8.3549  -24.5030  29.7949
 L0T  C30  C  CR6    0   0.199   7.4830  -26.2579  27.6162
 L0T  C31  C  CR66   0   0.169   6.7119  -27.0151  26.6769
 L0T  C32  C  CR66   0   0.103   7.3329  -27.6100  25.5506
 L0T  C33  C  CR16   0  -0.340   8.7391  -27.5245  25.4309
 L0T  C34  C  CR16   0  -0.294   9.4587  -26.8733  26.3921
 L0T  C35  C  CR16   0  -0.250   8.8488  -26.2250  27.4818
 L0T  C36  C  CR6    0  -0.085   6.4736  -28.2661  24.6315
 L0T  C37  C  CR16   0  -0.269   5.1374  -28.3667  24.8987
 L0T  C38  C  CR6    0   0.107   4.6452  -27.8086  26.0910
 L0T  N39  N  N      0  -0.457   5.3986  -27.1393  26.9210
 L0T  S40  S  S      0   1.354   7.1204  -28.9604  23.0963
 L0T  O10  O  OS     0  -0.838   7.7196  -27.8128  22.3964
 L0T  O11  O  OS     0  -0.706   5.9554  -29.5318  22.4070
 L0T  O12  O  OS    -1  -0.661   8.1037  -29.9648  23.5295
 L0T  C45  C  C      0   0.521   3.1952  -27.9754  26.4519
 L0T  N46  N  NH1    0  -0.721   2.9344  -27.6539  27.7390
 L0T  O13  O  O      0  -0.422   2.3787  -28.3637  25.6382
 L0T  C7   C  CR16   0  -0.224   4.6494  -25.8308  22.4162
 L0T  C8   C  CR16   0  -0.383   3.3021  -25.9375  22.6197
 L0T  C22  C  CR6    0   0.437   1.7222  -27.5816  28.4022
 L0T  C23  C  CR66   0   0.063   1.8052  -27.1428  29.7637
 L0T  C24  C  CR66   0   0.122   0.6303  -26.8732  30.5085
 L0T  C25  C  CR16   0  -0.386  -0.6199  -27.1783  29.9232
 L0T  C26  C  CR16   0  -0.239  -0.6652  -27.6862  28.6546
 L0T  C28  C  CR16   0  -0.309   0.4895  -27.8692  27.8707
 L0T  C29  C  CR6    0  -0.138   0.8208  -26.3187  31.8021
 L0T  C39  C  CR16   0  -0.296   2.0843  -26.1764  32.3012
 L0T  C40  C  CR6    0   0.062   3.1721  -26.5837  31.5128
 L0T  N41  N  N      0  -0.312   3.0343  -27.0120  30.2873
 L0T  S42  S  S      0   1.321  -0.5721  -25.7973  32.8258
 L0T  O14  O  OS     0  -0.777  -1.2707  -27.0483  33.1581
 L0T  O15  O  OS    -1  -0.703   0.0374  -25.1317  33.9856
 L0T  O16  O  OS     0  -0.802  -1.3565  -24.8928  31.9708
 L0T  C47  C  C      0   0.520   4.5599  -26.5335  32.0852
 L0T  O17  O  O      0  -0.374   4.8011  -25.9090  33.0998
 L0T  N49  N  NH1    0  -0.786   5.4579  -27.2348  31.3596
 L0T  C50  C  CR6    0   0.392   6.8295  -27.3291  31.5202
 L0T  C51  C  CR66   0   0.082   7.4967  -28.1373  30.5454
 L0T  C52  C  CR66   0   0.151   8.9106  -28.2197  30.5220
 L0T  C53  C  CR16   0  -0.375   9.6389  -27.5644  31.5414
 L0T  C54  C  CR16   0  -0.203   8.9701  -26.8611  32.5040
 L0T  C55  C  CR16   0  -0.333   7.5705  -26.7186  32.5004
 L0T  C56  C  CR6    0  -0.181   9.4786  -28.9665  29.4562
 L0T  C57  C  CR16   0  -0.266   8.6665  -29.6108  28.5674
 L0T  C58  C  CR6    0   0.170   7.2751  -29.5215  28.7369
 L0T  N59  N  N      0  -0.474   6.7223  -28.8002  29.6726
 L0T  S60  S  S      0   1.396  11.2649  -29.0773  29.2375
 L0T  O18  O  OS    -1  -0.788  11.7433  -29.7692  30.4440
 L0T  O19  O  OS     0  -0.705  11.7116  -27.6788  29.1379
 L0T  O20  O  OS     0  -0.688  11.4594  -29.8472  28.0011
 L0T  C64  C  C      0   0.486   6.3690  -30.2839  27.8135
 L0T  N66  N  NH1    0  -0.600   5.0906  -30.3448  28.2486
 L0T  C67  C  CR16   0  -0.323   3.9742  -31.4872  26.3873
 L0T  C68  C  CR6    0   0.227   3.9905  -30.9244  27.6389
 L0T  C69  C  CR66   0   0.152   2.7867  -30.9183  28.4140
 L0T  C70  C  CR66   0   0.031   1.5739  -31.4073  27.8631
 L0T  C71  C  CR16   0  -0.314   1.5988  -31.9670  26.5652
 L0T  C72  C  CR16   0  -0.162   2.7759  -32.0124  25.8728
 L0T  C73  C  CR6    0  -0.149   0.4228  -31.3073  28.6890
 L0T  C74  C  CR16   0  -0.208   0.5377  -30.8197  29.9599
 L0T  C75  C  CR6    0  -0.009   1.8040  -30.4259  30.4212
 L0T  N76  N  N      0  -0.475   2.8707  -30.4532  29.6703
 L0T  S77  S  S      0   1.402  -1.2099  -31.8065  28.1020
 L0T  O21  O  OS     0  -0.739  -1.0718  -33.2394  27.8023
 L0T  O22  O  OS     0  -0.796  -1.4529  -30.9701  26.9166
 L0T  O23  O  OS    -1  -0.698  -2.1199  -31.5214  29.2195
 L0T  C41  C  C      0   0.515   1.9537  -29.9728  31.8457
 L0T  O24  O  O      0  -0.257   0.9808  -29.7699  32.5471
 L0T  N50  N  NH1    0  -0.730   3.2410  -29.8591  32.2390
 L0T  C59  C  CR6    0   0.251   3.7508  -29.3937  33.4404
 L0T  C60  C  CR66   0   0.285   5.1540  -29.6048  33.6309
 L0T  C61  C  CR66   0  -0.060   5.8237  -29.0430  34.7471
 L0T  C62  C  CR16   0  -0.312   5.0579  -28.3570  35.7166
 L0T  C63  C  CR16   0  -0.211   3.7069  -28.2355  35.5469
 L0T  C65  C  CR16   0  -0.298   3.0398  -28.7326  34.4120
 L0T  C77  C  CR16   0  -0.327   7.8514  -29.9820  33.8381
 L0T  C78  C  CR6    0   0.138   7.0725  -30.5504  32.8160
 L0T  N79  N  N      0  -0.493   5.7879  -30.3460  32.7105
 L0T  O25  O  OS     0  -0.752   7.9974  -27.0087  35.9125
 L0T  O26  O  OS     0  -0.715   9.6180  -28.8553  35.7709
 L0T  O27  O  OS    -1  -0.770   7.7288  -28.9969  37.3418
 L0T  C84  C  C      0   0.551   7.7245  -31.4195  31.7766
 L0T  O28  O  O      0  -0.422   8.9337  -31.5381  31.7189
 L0T  N86  N  NH1    0  -0.739   6.8336  -32.0385  30.9705
 L0T  C87  C  CR6    0   0.364   7.0566  -32.8050  29.8397
 L0T  C88  C  CR66   0   0.103   5.8911  -33.4390  29.2964
 L0T  C89  C  CR66   0   0.010   5.9615  -34.1322  28.0596
 L0T  C90  C  CR16   0  -0.263   7.2190  -34.2622  27.4286
 L0T  C91  C  CR16   0  -0.229   8.3253  -33.7079  28.0095
 L0T  C92  C  CR16   0  -0.346   8.2628  -32.9683  29.2045
 L0T  C93  C  CR6    0  -0.103   4.7361  -34.6439  27.5570
 L0T  C94  C  CR16   0  -0.212   3.6019  -34.5415  28.3121
 L0T  C95  C  CR6    0   0.082   3.6715  -33.8982  29.5604
 L0T  N96  N  N      0  -0.435   4.7615  -33.3423  30.0136
 L0T  S97  S  S      0   1.349   4.6318  -35.4418  25.9387
 L0T  O29  O  OS     0  -0.691   5.1833  -34.4621  24.9907
 L0T  O30  O  OS    -1  -0.779   5.4483  -36.6566  26.0828
 L0T  O31  O  OS     0  -0.775   3.2011  -35.7108  25.7397
 L0T  C96  C  C      0   0.510   2.4473  -33.8605  30.4190
 L0T  O32  O  OH1    0  -0.490   2.6322  -33.2139  31.5561
 L0T  O33  O  O      0  -0.529   1.4120  -34.3903  30.1020
 L0T  O1   O  O      0  -0.475   6.7945  -30.7893  26.7930
 L0T  H1   H  HNH1   0   0.441   5.1786  -23.8643  26.3374
 L0T  H2   H  HCR6   0   0.318   6.5637  -25.1732  23.1317
 L0T  H3   H  HCH3   0   0.217   7.6517  -21.8149  26.2902
 L0T  H4   H  HCH3   0   0.254   6.6505  -22.7164  27.4250
 L0T  H5   H  HCH3   0   0.279   8.3262  -23.2068  27.1191
 L0T  H6   H  HCR6   0   0.313  -0.0830  -25.2018  25.7096
 L0T  H7   H  HNH1   0   0.407   3.4526  -24.3780  28.1928
 L0T  H8   H  HCR6   0   0.304   2.9509  -22.0230  33.3823
 L0T  H9   H  HCR6   0   0.189   0.7609  -22.2822  32.3621
 L0T  H10  H  HCR6   0   0.308   0.4745  -23.2584  30.1421
 L0T  H11  H  HCR6   0   0.284   7.3885  -23.3849  31.8728
 L0T  H12  H  HNH1   0   0.410   5.7450  -25.6978  28.5077
 L0T  H13  H  HCR6   0   0.247   9.2518  -27.9879  24.6029
 L0T  H14  H  HCR6   0   0.288  10.5373  -26.8436  26.3198
 L0T  H15  H  HCR6   0   0.302   9.4654  -25.7036  28.1940
 L0T  H16  H  HCR6   0   0.292   4.4658  -28.8719  24.2211
 L0T  H17  H  HNH1   0   0.404   3.7308  -27.3531  28.2921
 L0T  H18  H  HCR6   0   0.264   5.0766  -26.2018  21.4942
 L0T  H19  H  HCR6   0   0.264   2.6816  -26.3935  21.8649
 L0T  H20  H  HCR6   0   0.268  -1.5367  -27.0306  30.4719
 L0T  H21  H  HCR6   0   0.285  -1.6220  -27.9456  28.2211
 L0T  H22  H  HCR6   0   0.306   0.3897  -28.2291  26.8600
 L0T  H23  H  HCR6   0   0.305   2.2572  -25.7609  33.2825
 L0T  H24  H  HNH1   0   0.405   5.0960  -27.7077  30.5389
 L0T  H25  H  HCR6   0   0.251  10.7152  -27.6270  31.5775
 L0T  H26  H  HCR6   0   0.277   9.5291  -26.3809  33.2955
 L0T  H27  H  HCR6   0   0.288   7.0996  -26.1344  33.2721
 L0T  H28  H  HCR6   0   0.309   9.0736  -30.1927  27.7547
 L0T  H29  H  HNH1   0   0.401   4.8989  -29.8987  29.1385
 L0T  H30  H  HCR6   0   0.281   4.8679  -31.5350  25.7895
 L0T  H31  H  HCR6   0   0.261   0.7035  -32.3748  26.1231
 L0T  H32  H  HCR6   0   0.259   2.7971  -32.4632  24.8901
 L0T  H33  H  HCR6   0   0.281  -0.3208  -30.7463  30.6099
 L0T  H34  H  HNH1   0   0.425   3.9370  -30.1491  31.5614
 L0T  H35  H  HCR6   0   0.263   5.5248  -27.9431  36.5962
 L0T  H36  H  HCR6   0   0.252   3.1234  -27.7176  36.2968
 L0T  H37  H  HCR6   0   0.289   1.9788  -28.5687  34.3134
 L0T  H38  H  HCR6   0   0.281   8.9196  -30.1369  33.8531
 L0T  H39  H  HNH1   0   0.403   5.8559  -31.9074  31.2069
 L0T  H40  H  HCR6   0   0.270   7.3176  -34.8061  26.5024
 L0T  H41  H  HCR6   0   0.272   9.2880  -33.8179  27.5277
 L0T  H42  H  HCR6   0   0.321   9.1632  -32.5215  29.5937
 L0T  H43  H  HCR6   0   0.311   2.6594  -34.9272  27.9538
 L0T  H44  H  HOH1   0   0.503   1.8174  -33.2391  32.0815
 L0T  S80  S  S      0   1.377   8.2396  -28.4501  36.0758

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
 L0T  O10  S40  double    1.472  0.020  1.472
 L0T  C7   C8   aromatic  1.367  0.020  1.367
 L0T  C7   C9   aromatic  1.406  0.020  1.406
 L0T  O11  S40  double    1.469  0.020  1.469
 L0T  O2   S20  double    1.470  0.020  1.470
 L0T  C8   C6   aromatic  1.413  0.020  1.413
 L0T  S40  O12  single    1.471  0.020  1.471
 L0T  S40  C36  single    1.805  0.020  1.805
 L0T  C9   C4   aromatic  1.373  0.020  1.373
 L0T  O34  C2   double    1.217  0.020  1.217
 L0T  S20  O3   double    1.470  0.020  1.470
 L0T  S20  O5   single    1.470  0.020  1.470
 L0T  S20  C16  single    1.806  0.020  1.806
 L0T  C6   C16  aromatic  1.421  0.020  1.421
 L0T  C6   C5   aromatic  1.418  0.020  1.418
 L0T  C36  C37  aromatic  1.366  0.020  1.366
 L0T  C36  C32  aromatic  1.419  0.020  1.419
 L0T  C4   N3   single    1.387  0.020  1.387
 L0T  C4   C5   aromatic  1.433  0.020  1.433
 L0T  C2   N3   single    1.360  0.020  1.360
 L0T  C2   C1   single    1.507  0.020  1.507
 L0T  C37  C38  aromatic  1.406  0.020  1.406
 L0T  O29  S97  double    1.471  0.020  1.471
 L0T  C16  C17  aromatic  1.366  0.020  1.366
 L0T  C33  C32  aromatic  1.414  0.020  1.414
 L0T  C33  C34  aromatic  1.366  0.020  1.366
 L0T  C5   N19  aromatic  1.343  0.020  1.343
 L0T  C32  C31  aromatic  1.417  0.020  1.417
 L0T  C72  C71  aromatic  1.366  0.020  1.366
 L0T  C72  C67  aromatic  1.406  0.020  1.406
 L0T  O31  S97  double    1.469  0.020  1.469
 L0T  O13  C45  double    1.216  0.020  1.216
 L0T  C34  C35  aromatic  1.407  0.020  1.407
 L0T  C38  C45  single    1.504  0.020  1.504
 L0T  C38  N39  aromatic  1.305  0.020  1.305
 L0T  S97  O30  single    1.471  0.020  1.471
 L0T  S97  C93  single    1.807  0.020  1.807
 L0T  C71  C70  aromatic  1.414  0.020  1.414
 L0T  C67  C68  aromatic  1.372  0.020  1.372
 L0T  O22  S77  double    1.471  0.020  1.471
 L0T  C17  C18  aromatic  1.406  0.020  1.406
 L0T  N19  C18  aromatic  1.305  0.020  1.305
 L0T  C45  N46  single    1.352  0.020  1.352
 L0T  O1   C64  double    1.216  0.020  1.216
 L0T  C31  N39  aromatic  1.342  0.020  1.342
 L0T  C31  C30  aromatic  1.432  0.020  1.432
 L0T  C18  C3   single    1.502  0.020  1.502
 L0T  O21  S77  double    1.470  0.020  1.470
 L0T  C35  C30  aromatic  1.373  0.020  1.373
 L0T  C70  C69  aromatic  1.419  0.020  1.419
 L0T  C70  C73  aromatic  1.420  0.020  1.420
 L0T  C93  C94  aromatic  1.366  0.020  1.366
 L0T  C93  C89  aromatic  1.420  0.020  1.420
 L0T  C68  C69  aromatic  1.432  0.020  1.432
 L0T  C68  N66  single    1.385  0.020  1.385
 L0T  S77  C73  single    1.805  0.020  1.805
 L0T  S77  O23  single    1.469  0.020  1.469
 L0T  C30  N28  single    1.386  0.020  1.386
 L0T  C90  C89  aromatic  1.413  0.020  1.413
 L0T  C90  C91  aromatic  1.367  0.020  1.367
 L0T  C64  N66  single    1.352  0.020  1.352
 L0T  C64  C58  single    1.502  0.020  1.502
 L0T  C28  C22  aromatic  1.373  0.020  1.373
 L0T  C28  C26  aromatic  1.408  0.020  1.408
 L0T  N46  C22  single    1.384  0.020  1.384
 L0T  C94  C95  aromatic  1.406  0.020  1.406
 L0T  C89  C88  aromatic  1.420  0.020  1.420
 L0T  C69  N76  aromatic  1.342  0.020  1.342
 L0T  C73  C74  aromatic  1.366  0.020  1.366
 L0T  C91  C92  aromatic  1.407  0.020  1.407
 L0T  O20  S60  double    1.469  0.020  1.469
 L0T  C22  C23  aromatic  1.433  0.020  1.433
 L0T  C3   O4   double    1.217  0.020  1.217
 L0T  C3   N5   single    1.351  0.020  1.351
 L0T  C26  C25  aromatic  1.367  0.020  1.367
 L0T  N28  C27  single    1.351  0.020  1.351
 L0T  C57  C58  aromatic  1.405  0.020  1.405
 L0T  C57  C56  aromatic  1.365  0.020  1.365
 L0T  C58  N59  aromatic  1.304  0.020  1.304
 L0T  N5   C10  single    1.384  0.020  1.384
 L0T  C95  N96  aromatic  1.305  0.020  1.305
 L0T  C95  C96  single    1.496  0.020  1.496
 L0T  O33  C96  double    1.205  0.020  1.205
 L0T  O19  S60  double    1.471  0.020  1.471
 L0T  C88  N96  aromatic  1.342  0.020  1.342
 L0T  C88  C87  aromatic  1.434  0.020  1.434
 L0T  N76  C75  aromatic  1.305  0.020  1.305
 L0T  C92  C87  aromatic  1.373  0.020  1.373
 L0T  C74  C75  aromatic  1.404  0.020  1.404
 L0T  S60  C56  single    1.803  0.020  1.803
 L0T  S60  O18  single    1.471  0.020  1.471
 L0T  C27  O9   double    1.217  0.020  1.217
 L0T  C27  C21  single    1.503  0.020  1.503
 L0T  C56  C52  aromatic  1.420  0.020  1.420
 L0T  N59  C51  aromatic  1.342  0.020  1.342
 L0T  C23  N41  aromatic  1.342  0.020  1.342
 L0T  C23  C24  aromatic  1.417  0.020  1.417
 L0T  C25  C24  aromatic  1.414  0.020  1.414
 L0T  C96  O32  single    1.321  0.020  1.321
 L0T  C87  N86  single    1.384  0.020  1.384
 L0T  N22  C21  aromatic  1.305  0.020  1.305
 L0T  N22  C11  aromatic  1.344  0.020  1.344
 L0T  C75  C41  single    1.502  0.020  1.502
 L0T  C10  C11  aromatic  1.432  0.020  1.432
 L0T  C10  C15  aromatic  1.373  0.020  1.373
 L0T  C21  C20  aromatic  1.406  0.020  1.406
 L0T  N41  C40  aromatic  1.305  0.020  1.305
 L0T  C24  C29  aromatic  1.420  0.020  1.420
 L0T  C51  C52  aromatic  1.416  0.020  1.416
 L0T  C51  C50  aromatic  1.431  0.020  1.431
 L0T  C52  C53  aromatic  1.414  0.020  1.414
 L0T  C11  C12  aromatic  1.418  0.020  1.418
 L0T  N86  C84  single    1.351  0.020  1.351
 L0T  C15  C14  aromatic  1.406  0.020  1.406
 L0T  C41  O24  double    1.216  0.020  1.216
 L0T  C41  N50  single    1.351  0.020  1.351
 L0T  C20  C19  aromatic  1.366  0.020  1.366
 L0T  C53  C54  aromatic  1.367  0.020  1.367
 L0T  N49  C50  single    1.384  0.020  1.384
 L0T  N49  C47  single    1.351  0.020  1.351
 L0T  C50  C55  aromatic  1.372  0.020  1.372
 L0T  C40  C47  single    1.502  0.020  1.502
 L0T  C40  C39  aromatic  1.404  0.020  1.404
 L0T  O28  C84  double    1.216  0.020  1.216
 L0T  C84  C78  single    1.504  0.020  1.504
 L0T  C29  C39  aromatic  1.366  0.020  1.366
 L0T  C29  S42  single    1.806  0.020  1.806
 L0T  O16  S42  double    1.471  0.020  1.471
 L0T  C12  C19  aromatic  1.420  0.020  1.420
 L0T  C12  C13  aromatic  1.413  0.020  1.413
 L0T  N50  C59  single    1.386  0.020  1.386
 L0T  C47  O17  double    1.216  0.020  1.216
 L0T  C14  C13  aromatic  1.367  0.020  1.367
 L0T  C19  S23  single    1.807  0.020  1.807
 L0T  C54  C55  aromatic  1.407  0.020  1.407
 L0T  N79  C78  aromatic  1.305  0.020  1.305
 L0T  N79  C60  aromatic  1.341  0.020  1.341
 L0T  S42  O14  double    1.471  0.020  1.471
 L0T  S42  O15  single    1.470  0.020  1.470
 L0T  C78  C77  aromatic  1.405  0.020  1.405
 L0T  C59  C60  aromatic  1.432  0.020  1.432
 L0T  C59  C65  aromatic  1.374  0.020  1.374
 L0T  O7   S23  double    1.470  0.020  1.470
 L0T  C60  C61  aromatic  1.418  0.020  1.418
 L0T  S23  O8   double    1.469  0.020  1.469
 L0T  S23  O6   single    1.470  0.020  1.470
 L0T  C77  C66  aromatic  1.367  0.020  1.367
 L0T  C65  C63  aromatic  1.407  0.020  1.407
 L0T  C61  C66  aromatic  1.421  0.020  1.421
 L0T  C61  C62  aromatic  1.413  0.020  1.413
 L0T  C66  S80  single    1.806  0.020  1.806
 L0T  C63  C62  aromatic  1.367  0.020  1.367
 L0T  O25  S80  double    1.471  0.020  1.471
 L0T  S80  O26  double    1.469  0.020  1.469
 L0T  S80  O27  single    1.471  0.020  1.471
 L0T  N3   H1   single    0.860  0.020  1.020
 L0T  C9   H2   single    0.930  0.020  1.080
 L0T  C1   H3   single    0.970  0.020  1.090
 L0T  C1   H4   single    0.970  0.020  1.090
 L0T  C1   H5   single    0.970  0.020  1.090
 L0T  C17  H6   single    0.930  0.020  1.080
 L0T  N5   H7   single    0.860  0.020  1.020
 L0T  C13  H8   single    0.930  0.020  1.080
 L0T  C14  H9   single    0.930  0.020  1.080
 L0T  C15  H10  single    0.930  0.020  1.080
 L0T  C20  H11  single    0.930  0.020  1.080
 L0T  N28  H12  single    0.860  0.020  1.020
 L0T  C33  H13  single    0.930  0.020  1.080
 L0T  C34  H14  single    0.930  0.020  1.080
 L0T  C35  H15  single    0.930  0.020  1.080
 L0T  C37  H16  single    0.930  0.020  1.080
 L0T  N46  H17  single    0.860  0.020  1.020
 L0T  C7   H18  single    0.930  0.020  1.080
 L0T  C8   H19  single    0.930  0.020  1.080
 L0T  C25  H20  single    0.930  0.020  1.080
 L0T  C26  H21  single    0.930  0.020  1.080
 L0T  C28  H22  single    0.930  0.020  1.080
 L0T  C39  H23  single    0.930  0.020  1.080
 L0T  N49  H24  single    0.860  0.020  1.020
 L0T  C53  H25  single    0.930  0.020  1.080
 L0T  C54  H26  single    0.930  0.020  1.080
 L0T  C55  H27  single    0.930  0.020  1.080
 L0T  C57  H28  single    0.930  0.020  1.080
 L0T  N66  H29  single    0.860  0.020  1.020
 L0T  C67  H30  single    0.930  0.020  1.080
 L0T  C71  H31  single    0.930  0.020  1.080
 L0T  C72  H32  single    0.930  0.020  1.080
 L0T  C74  H33  single    0.930  0.020  1.080
 L0T  N50  H34  single    0.860  0.020  1.020
 L0T  C62  H35  single    0.930  0.020  1.080
 L0T  C63  H36  single    0.930  0.020  1.080
 L0T  C65  H37  single    0.930  0.020  1.080
 L0T  C77  H38  single    0.930  0.020  1.080
 L0T  N86  H39  single    0.860  0.020  1.020
 L0T  C90  H40  single    0.930  0.020  1.080
 L0T  C91  H41  single    0.930  0.020  1.080
 L0T  C92  H42  single    0.930  0.020  1.080
 L0T  C94  H43  single    0.930  0.020  1.080
 L0T  O32  H44  single    0.850  0.020  0.980

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
 L0T  H1   N3   C2   117.47  3.000
 L0T  H1   N3   C4   113.57  3.000
 L0T  C2   N3   C4   128.71  3.000
 L0T  C9   C4   C5   118.72  3.000
 L0T  C5   C4   N3   115.40  3.000
 L0T  C9   C4   N3   125.88  3.000
 L0T  N19  C5   C6   122.26  3.000
 L0T  N19  C5   C4   117.00  3.000
 L0T  C6   C5   C4   120.74  3.000
 L0T  C8   C6   C16  125.15  3.000
 L0T  C16  C6   C5   116.37  3.000
 L0T  C8   C6   C5   118.48  3.000
 L0T  H2   C9   C7   119.14  3.000
 L0T  H2   C9   C4   121.08  3.000
 L0T  C7   C9   C4   119.77  3.000
 L0T  S80  C66  C77  118.73  3.000
 L0T  S80  C66  C61  121.39  3.000
 L0T  C77  C66  C61  119.85  3.000
 L0T  O34  C2   C1   121.83  3.000
 L0T  C1   C2   N3   114.42  3.000
 L0T  O34  C2   N3   123.72  3.000
 L0T  H5   C1   H4   108.98  3.000
 L0T  H5   C1   H3   107.21  3.000
 L0T  H4   C1   H3   107.87  3.000
 L0T  H5   C1   C2   109.85  3.000
 L0T  H4   C1   C2   114.12  3.000
 L0T  H3   C1   C2   108.56  3.000
 L0T  S20  C16  C17  118.84  3.000
 L0T  C17  C16  C6   119.90  3.000
 L0T  S20  C16  C6   121.21  3.000
 L0T  H6   C17  C18  119.96  3.000
 L0T  H6   C17  C16  121.31  3.000
 L0T  C18  C17  C16  118.72  3.000
 L0T  C3   C18  N19  117.40  3.000
 L0T  C3   C18  C17  119.84  3.000
 L0T  N19  C18  C17  122.75  3.000
 L0T  C18  N19  C5   119.84  3.000
 L0T  O5   S20  O3   113.60  3.000
 L0T  O5   S20  O2   113.72  3.000
 L0T  O3   S20  O2   114.06  3.000
 L0T  O5   S20  C16  105.42  3.000
 L0T  O3   S20  C16  105.22  3.000
 L0T  O2   S20  C16  103.45  3.000
 L0T  N5   C3   O4   125.77  3.000
 L0T  N5   C3   C18  113.00  3.000
 L0T  O4   C3   C18  121.22  3.000
 L0T  H7   N5   C10  114.62  3.000
 L0T  H7   N5   C3   115.87  3.000
 L0T  C10  N5   C3   129.20  3.000
 L0T  C15  C10  C11  119.08  3.000
 L0T  C15  C10  N5   125.66  3.000
 L0T  C11  C10  N5   115.25  3.000
 L0T  N22  C11  C12  122.41  3.000
 L0T  C12  C11  C10  120.44  3.000
 L0T  N22  C11  C10  117.15  3.000
 L0T  C19  C12  C13  125.06  3.000
 L0T  C13  C12  C11  118.55  3.000
 L0T  C19  C12  C11  116.39  3.000
 L0T  H8   C13  C14  119.59  3.000
 L0T  H8   C13  C12  120.79  3.000
 L0T  C14  C13  C12  119.60  3.000
 L0T  H9   C14  C15  118.18  3.000
 L0T  H9   C14  C13  119.37  3.000
 L0T  C15  C14  C13  122.44  3.000
 L0T  H10  C15  C14  119.19  3.000
 L0T  H10  C15  C10  121.10  3.000
 L0T  C14  C15  C10  119.71  3.000
 L0T  S23  C19  C20  118.77  3.000
 L0T  S23  C19  C12  121.46  3.000
 L0T  C20  C19  C12  119.77  3.000
 L0T  H11  C20  C21  119.85  3.000
 L0T  H11  C20  C19  121.29  3.000
 L0T  C21  C20  C19  118.85  3.000
 L0T  C27  C21  N22  117.85  3.000
 L0T  N22  C21  C20  122.79  3.000
 L0T  C27  C21  C20  119.34  3.000
 L0T  C21  N22  C11  119.60  3.000
 L0T  O8   S23  O7   113.68  3.000
 L0T  O8   S23  O6   113.64  3.000
 L0T  O7   S23  O6   114.03  3.000
 L0T  O6   S23  C19  104.68  3.000
 L0T  O8   S23  C19  105.03  3.000
 L0T  O7   S23  C19  104.42  3.000
 L0T  O9   C27  N28  125.56  3.000
 L0T  O9   C27  C21  120.95  3.000
 L0T  N28  C27  C21  113.49  3.000
 L0T  H12  N28  C30  114.77  3.000
 L0T  H12  N28  C27  116.16  3.000
 L0T  C30  N28  C27  128.69  3.000
 L0T  C35  C30  C31  118.96  3.000
 L0T  C35  C30  N28  125.64  3.000
 L0T  C31  C30  N28  115.40  3.000
 L0T  N39  C31  C32  122.32  3.000
 L0T  N39  C31  C30  117.18  3.000
 L0T  C32  C31  C30  120.49  3.000
 L0T  C36  C32  C33  125.12  3.000
 L0T  C33  C32  C31  118.54  3.000
 L0T  C36  C32  C31  116.33  3.000
 L0T  H13  C33  C34  119.65  3.000
 L0T  H13  C33  C32  120.79  3.000
 L0T  C34  C33  C32  119.55  3.000
 L0T  H14  C34  C35  118.13  3.000
 L0T  H14  C34  C33  119.44  3.000
 L0T  C35  C34  C33  122.43  3.000
 L0T  H15  C35  C34  119.15  3.000
 L0T  H15  C35  C30  121.11  3.000
 L0T  C34  C35  C30  119.74  3.000
 L0T  S40  C36  C37  119.24  3.000
 L0T  C37  C36  C32  119.97  3.000
 L0T  S40  C36  C32  120.78  3.000
 L0T  H16  C37  C38  120.03  3.000
 L0T  H16  C37  C36  121.34  3.000
 L0T  C38  C37  C36  118.63  3.000
 L0T  C45  C38  N39  117.44  3.000
 L0T  N39  C38  C37  122.74  3.000
 L0T  C45  C38  C37  119.82  3.000
 L0T  C38  N39  C31  119.78  3.000
 L0T  O12  S40  O11  113.74  3.000
 L0T  O12  S40  O10  113.60  3.000
 L0T  O11  S40  O10  113.77  3.000
 L0T  O12  S40  C36  104.58  3.000
 L0T  O11  S40  C36  105.34  3.000
 L0T  O10  S40  C36  104.51  3.000
 L0T  O13  C45  N46  125.68  3.000
 L0T  N46  C45  C38  112.84  3.000
 L0T  O13  C45  C38  121.48  3.000
 L0T  H17  N46  C22  114.24  3.000
 L0T  H17  N46  C45  115.97  3.000
 L0T  C22  N46  C45  129.62  3.000
 L0T  H18  C7   C8   119.30  3.000
 L0T  H18  C7   C9   118.08  3.000
 L0T  C8   C7   C9   122.62  3.000
 L0T  H19  C8   C7   119.74  3.000
 L0T  H19  C8   C6   120.78  3.000
 L0T  C7   C8   C6   119.44  3.000
 L0T  C28  C22  C23  118.95  3.000
 L0T  C23  C22  N46  114.88  3.000
 L0T  C28  C22  N46  126.17  3.000
 L0T  N41  C23  C24  122.38  3.000
 L0T  C24  C23  C22  120.64  3.000
 L0T  N41  C23  C22  116.97  3.000
 L0T  C29  C24  C25  125.44  3.000
 L0T  C29  C24  C23  116.22  3.000
 L0T  C25  C24  C23  118.33  3.000
 L0T  H20  C25  C26  119.65  3.000
 L0T  H20  C25  C24  120.76  3.000
 L0T  C26  C25  C24  119.58  3.000
 L0T  H21  C26  C28  118.11  3.000
 L0T  H21  C26  C25  119.35  3.000
 L0T  C28  C26  C25  122.54  3.000
 L0T  H22  C28  C26  119.33  3.000
 L0T  H22  C28  C22  121.08  3.000
 L0T  C26  C28  C22  119.59  3.000
 L0T  S42  C29  C39  118.45  3.000
 L0T  S42  C29  C24  121.72  3.000
 L0T  C39  C29  C24  119.83  3.000
 L0T  H23  C39  C40  119.87  3.000
 L0T  H23  C39  C29  121.36  3.000
 L0T  C40  C39  C29  118.77  3.000
 L0T  C47  C40  N41  117.79  3.000
 L0T  C47  C40  C39  119.49  3.000
 L0T  N41  C40  C39  122.73  3.000
 L0T  C40  N41  C23  119.66  3.000
 L0T  O16  S42  O15  113.66  3.000
 L0T  O15  S42  O14  113.82  3.000
 L0T  O16  S42  O14  113.64  3.000
 L0T  O15  S42  C29  104.97  3.000
 L0T  O14  S42  C29  104.41  3.000
 L0T  O16  S42  C29  105.03  3.000
 L0T  N49  C47  O17  125.67  3.000
 L0T  O17  C47  C40  121.24  3.000
 L0T  N49  C47  C40  113.09  3.000
 L0T  H24  N49  C50  114.58  3.000
 L0T  H24  N49  C47  116.07  3.000
 L0T  C50  N49  C47  129.18  3.000
 L0T  C55  C50  C51  119.08  3.000
 L0T  C55  C50  N49  126.00  3.000
 L0T  C51  C50  N49  114.92  3.000
 L0T  N59  C51  C52  122.45  3.000
 L0T  C52  C51  C50  120.62  3.000
 L0T  N59  C51  C50  116.93  3.000
 L0T  C56  C52  C53  125.38  3.000
 L0T  C53  C52  C51  118.38  3.000
 L0T  C56  C52  C51  116.25  3.000
 L0T  H25  C53  C54  119.64  3.000
 L0T  H25  C53  C52  120.74  3.000
 L0T  C54  C53  C52  119.62  3.000
 L0T  H26  C54  C55  118.11  3.000
 L0T  H26  C54  C53  119.40  3.000
 L0T  C55  C54  C53  122.48  3.000
 L0T  H27  C55  C54  119.23  3.000
 L0T  H27  C55  C50  121.16  3.000
 L0T  C54  C55  C50  119.61  3.000
 L0T  S60  C56  C57  118.77  3.000
 L0T  S60  C56  C52  121.31  3.000
 L0T  C57  C56  C52  119.92  3.000
 L0T  H28  C57  C58  119.92  3.000
 L0T  H28  C57  C56  121.35  3.000
 L0T  C58  C57  C56  118.73  3.000
 L0T  C64  C58  N59  117.78  3.000
 L0T  N59  C58  C57  122.79  3.000
 L0T  C64  C58  C57  119.43  3.000
 L0T  C58  N59  C51  119.67  3.000
 L0T  O20  S60  O19  113.63  3.000
 L0T  O19  S60  O18  113.82  3.000
 L0T  O20  S60  O18  113.62  3.000
 L0T  O18  S60  C56  104.58  3.000
 L0T  O19  S60  C56  104.51  3.000
 L0T  O20  S60  C56  105.39  3.000
 L0T  O1   C64  N66  125.62  3.000
 L0T  N66  C64  C58  113.31  3.000
 L0T  O1   C64  C58  121.07  3.000
 L0T  H29  N66  C68  114.86  3.000
 L0T  H29  N66  C64  116.20  3.000
 L0T  C68  N66  C64  128.93  3.000
 L0T  H30  C67  C72  119.20  3.000
 L0T  H30  C67  C68  120.99  3.000
 L0T  C72  C67  C68  119.81  3.000
 L0T  C69  C68  C67  119.04  3.000
 L0T  C69  C68  N66  115.33  3.000
 L0T  C67  C68  N66  125.64  3.000
 L0T  N76  C69  C70  122.43  3.000
 L0T  N76  C69  C68  117.10  3.000
 L0T  C70  C69  C68  120.46  3.000
 L0T  C73  C70  C71  125.18  3.000
 L0T  C73  C70  C69  116.27  3.000
 L0T  C71  C70  C69  118.54  3.000
 L0T  H31  C71  C72  119.66  3.000
 L0T  H31  C71  C70  120.76  3.000
 L0T  C72  C71  C70  119.58  3.000
 L0T  H32  C72  C71  119.42  3.000
 L0T  H32  C72  C67  118.15  3.000
 L0T  C71  C72  C67  122.43  3.000
 L0T  S77  C73  C74  118.51  3.000
 L0T  C74  C73  C70  119.87  3.000
 L0T  S77  C73  C70  121.62  3.000
 L0T  H33  C74  C75  120.03  3.000
 L0T  H33  C74  C73  121.18  3.000
 L0T  C75  C74  C73  118.79  3.000
 L0T  C41  C75  N76  118.07  3.000
 L0T  C41  C75  C74  119.08  3.000
 L0T  N76  C75  C74  122.84  3.000
 L0T  C75  N76  C69  119.65  3.000
 L0T  O23  S77  O22  113.60  3.000
 L0T  O23  S77  O21  113.72  3.000
 L0T  O22  S77  O21  113.91  3.000
 L0T  O23  S77  C73  105.02  3.000
 L0T  O21  S77  C73  104.53  3.000
 L0T  O22  S77  C73  104.73  3.000
 L0T  N50  C41  O24  125.47  3.000
 L0T  N50  C41  C75  113.36  3.000
 L0T  O24  C41  C75  121.16  3.000
 L0T  H34  N50  C59  115.03  3.000
 L0T  H34  N50  C41  115.82  3.000
 L0T  C59  N50  C41  129.15  3.000
 L0T  C65  C59  C60  118.96  3.000
 L0T  C65  C59  N50  125.77  3.000
 L0T  C60  C59  N50  115.24  3.000
 L0T  N79  C60  C61  122.42  3.000
 L0T  C61  C60  C59  120.61  3.000
 L0T  N79  C60  C59  116.97  3.000
 L0T  C62  C61  C60  118.46  3.000
 L0T  C62  C61  C66  125.24  3.000
 L0T  C60  C61  C66  116.30  3.000
 L0T  H35  C62  C63  119.67  3.000
 L0T  H35  C62  C61  120.75  3.000
 L0T  C63  C62  C61  119.57  3.000
 L0T  H36  C63  C65  118.19  3.000
 L0T  H36  C63  C62  119.30  3.000
 L0T  C65  C63  C62  122.49  3.000
 L0T  H37  C65  C63  119.12  3.000
 L0T  H37  C65  C59  121.19  3.000
 L0T  C63  C65  C59  119.68  3.000
 L0T  H38  C77  C78  120.04  3.000
 L0T  H38  C77  C66  121.22  3.000
 L0T  C78  C77  C66  118.74  3.000
 L0T  C84  C78  N79  117.48  3.000
 L0T  N79  C78  C77  122.76  3.000
 L0T  C84  C78  C77  119.76  3.000
 L0T  C78  N79  C60  119.76  3.000
 L0T  N86  C84  O28  125.61  3.000
 L0T  O28  C84  C78  121.35  3.000
 L0T  N86  C84  C78  113.03  3.000
 L0T  H39  N86  C87  114.66  3.000
 L0T  H39  N86  C84  115.93  3.000
 L0T  C87  N86  C84  129.40  3.000
 L0T  C92  C87  C88  119.10  3.000
 L0T  C92  C87  N86  125.83  3.000
 L0T  C88  C87  N86  115.05  3.000
 L0T  N96  C88  C89  122.87  3.000
 L0T  N96  C88  C87  116.75  3.000
 L0T  C89  C88  C87  120.38  3.000
 L0T  C93  C89  C90  125.23  3.000
 L0T  C90  C89  C88  118.57  3.000
 L0T  C93  C89  C88  116.21  3.000
 L0T  H40  C90  C91  119.70  3.000
 L0T  H40  C90  C89  120.75  3.000
 L0T  C91  C90  C89  119.55  3.000
 L0T  H41  C91  C92  118.11  3.000
 L0T  H41  C91  C90  119.31  3.000
 L0T  C92  C91  C90  122.56  3.000
 L0T  H42  C92  C91  119.18  3.000
 L0T  H42  C92  C87  121.17  3.000
 L0T  C91  C92  C87  119.64  3.000
 L0T  S97  C93  C94  118.69  3.000
 L0T  C94  C93  C89  119.59  3.000
 L0T  S97  C93  C89  121.73  3.000
 L0T  H43  C94  C95  120.08  3.000
 L0T  H43  C94  C93  120.97  3.000
 L0T  C95  C94  C93  118.94  3.000
 L0T  C96  C95  N96  118.27  3.000
 L0T  C96  C95  C94  118.73  3.000
 L0T  N96  C95  C94  123.00  3.000
 L0T  C95  N96  C88  119.15  3.000
 L0T  O31  S97  O30  113.74  3.000
 L0T  O30  S97  O29  113.90  3.000
 L0T  O31  S97  O29  113.57  3.000
 L0T  O30  S97  C93  104.18  3.000
 L0T  O31  S97  C93  104.97  3.000
 L0T  O29  S97  C93  105.16  3.000
 L0T  O33  C96  O32  124.17  3.000
 L0T  O32  C96  C95  113.07  3.000
 L0T  O33  C96  C95  122.74  3.000
 L0T  H44  O32  C96  109.63  3.000
 L0T  O27  S80  O26  113.71  3.000
 L0T  O27  S80  O25  113.75  3.000
 L0T  O26  S80  O25  113.69  3.000
 L0T  O27  S80  C66  104.79  3.000
 L0T  O26  S80  C66  104.94  3.000
 L0T  O25  S80  C66  104.64  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
 L0T  CONST_01   C8   C7   C9   C4      0.00   0.0  0
 L0T  CONST_02   C8   C6   C5   C4      0.00   0.0  0
 L0T  CONST_03   C16  C6   C5   C4    180.00   0.0  0
 L0T  CONST_04   C18  N19  C5   C4    180.00   0.0  0
 L0T  CONST_05   C7   C8   C6   C5      0.00   0.0  0
 L0T  CONST_06   C17  C16  C6   C5      0.00   0.0  0
 L0T  CONST_07   C7   C9   C4   C5      0.00   0.0  0
 L0T  CONST_08   C17  C18  N19  C5      0.00   0.0  0
 L0T  CONST_09   C9   C7   C8   C6      0.00   0.0  0
 L0T  CONST_10   C18  C17  C16  C6      0.00   0.0  0
 L0T  CONST_11   C9   C4   C5   C6      0.00   0.0  0
 L0T  CONST_12   C18  N19  C5   C6      0.00   0.0  0
 L0T  CONST_13   N19  C5   C4   C9    180.00   0.0  0
 L0T  CONST_14   N79  C78  C77  C66     0.00   0.0  0
 L0T  CONST_15   N79  C60  C61  C66     0.00   0.0  0
 L0T  CONST_16   C59  C60  C61  C66   180.00   0.0  0
 L0T  CONST_17   C63  C62  C61  C66   180.00   0.0  0
 L0T  CONST_18   C7   C8   C6   C16   180.00   0.0  0
 L0T  CONST_19   N19  C5   C6   C16     0.00   0.0  0
 L0T  CONST_20   N19  C18  C17  C16     0.00   0.0  0
 L0T  CONST_21   C8   C6   C16  C17   180.00   0.0  0
 L0T  CONST_22   C8   C6   C5   N19   180.00   0.0  0
 L0T  CONST_23   C21  N22  C11  C10   180.00   0.0  0
 L0T  CONST_24   C19  C12  C11  C10   180.00   0.0  0
 L0T  CONST_25   C13  C12  C11  C10     0.00   0.0  0
 L0T  CONST_26   C13  C14  C15  C10     0.00   0.0  0
 L0T  CONST_27   C20  C21  N22  C11     0.00   0.0  0
 L0T  CONST_28   C14  C15  C10  C11     0.00   0.0  0
 L0T  CONST_29   C20  C19  C12  C11     0.00   0.0  0
 L0T  CONST_30   C14  C13  C12  C11     0.00   0.0  0
 L0T  CONST_31   C21  N22  C11  C12     0.00   0.0  0
 L0T  CONST_32   C15  C10  C11  C12     0.00   0.0  0
 L0T  CONST_33   C21  C20  C19  C12     0.00   0.0  0
 L0T  CONST_34   C15  C14  C13  C12     0.00   0.0  0
 L0T  CONST_35   N22  C11  C12  C13   180.00   0.0  0
 L0T  CONST_36   C20  C19  C12  C13   180.00   0.0  0
 L0T  CONST_37   C19  C12  C13  C14   180.00   0.0  0
 L0T  CONST_38   N22  C11  C10  C15   180.00   0.0  0
 L0T  CONST_39   N22  C21  C20  C19     0.00   0.0  0
 L0T  CONST_40   N22  C11  C12  C19     0.00   0.0  0
 L0T  CONST_41   C36  C32  C31  C30   180.00   0.0  0
 L0T  CONST_42   C33  C32  C31  C30     0.00   0.0  0
 L0T  CONST_43   C38  N39  C31  C30   180.00   0.0  0
 L0T  CONST_44   C33  C34  C35  C30     0.00   0.0  0
 L0T  CONST_45   C37  C36  C32  C31     0.00   0.0  0
 L0T  CONST_46   C34  C33  C32  C31     0.00   0.0  0
 L0T  CONST_47   C37  C38  N39  C31     0.00   0.0  0
 L0T  CONST_48   C34  C35  C30  C31     0.00   0.0  0
 L0T  CONST_49   C38  C37  C36  C32     0.00   0.0  0
 L0T  CONST_50   C35  C34  C33  C32     0.00   0.0  0
 L0T  CONST_51   C38  N39  C31  C32     0.00   0.0  0
 L0T  CONST_52   C35  C30  C31  C32     0.00   0.0  0
 L0T  CONST_53   C37  C36  C32  C33   180.00   0.0  0
 L0T  CONST_54   N39  C31  C32  C33   180.00   0.0  0
 L0T  CONST_55   C36  C32  C33  C34   180.00   0.0  0
 L0T  CONST_56   N39  C31  C30  C35   180.00   0.0  0
 L0T  CONST_57   N39  C38  C37  C36     0.00   0.0  0
 L0T  CONST_58   N39  C31  C32  C36     0.00   0.0  0
 L0T  CONST_59   C25  C26  C28  C22     0.00   0.0  0
 L0T  CONST_60   C40  N41  C23  C22   180.00   0.0  0
 L0T  CONST_61   C25  C24  C23  C22     0.00   0.0  0
 L0T  CONST_62   C29  C24  C23  C22   180.00   0.0  0
 L0T  CONST_63   C26  C28  C22  C23     0.00   0.0  0
 L0T  CONST_64   C39  C40  N41  C23     0.00   0.0  0
 L0T  CONST_65   C26  C25  C24  C23     0.00   0.0  0
 L0T  CONST_66   C39  C29  C24  C23     0.00   0.0  0
 L0T  CONST_67   C28  C22  C23  C24     0.00   0.0  0
 L0T  CONST_68   C40  N41  C23  C24     0.00   0.0  0
 L0T  CONST_69   C28  C26  C25  C24     0.00   0.0  0
 L0T  CONST_70   C40  C39  C29  C24     0.00   0.0  0
 L0T  CONST_71   N41  C23  C24  C25   180.00   0.0  0
 L0T  CONST_72   C39  C29  C24  C25   180.00   0.0  0
 L0T  CONST_73   C29  C24  C25  C26   180.00   0.0  0
 L0T  CONST_74   N41  C23  C22  C28   180.00   0.0  0
 L0T  CONST_75   N41  C23  C24  C29     0.00   0.0  0
 L0T  CONST_76   N41  C40  C39  C29     0.00   0.0  0
 L0T  CONST_77   C58  N59  C51  C50   180.00   0.0  0
 L0T  CONST_78   C56  C52  C51  C50   180.00   0.0  0
 L0T  CONST_79   C53  C52  C51  C50     0.00   0.0  0
 L0T  CONST_80   C53  C54  C55  C50     0.00   0.0  0
 L0T  CONST_81   C57  C58  N59  C51     0.00   0.0  0
 L0T  CONST_82   C57  C56  C52  C51     0.00   0.0  0
 L0T  CONST_83   C54  C53  C52  C51     0.00   0.0  0
 L0T  CONST_84   C54  C55  C50  C51     0.00   0.0  0
 L0T  CONST_85   C58  C57  C56  C52     0.00   0.0  0
 L0T  CONST_86   C58  N59  C51  C52     0.00   0.0  0
 L0T  CONST_87   C55  C50  C51  C52     0.00   0.0  0
 L0T  CONST_88   C55  C54  C53  C52     0.00   0.0  0
 L0T  CONST_89   C57  C56  C52  C53   180.00   0.0  0
 L0T  CONST_90   N59  C51  C52  C53   180.00   0.0  0
 L0T  CONST_91   C56  C52  C53  C54   180.00   0.0  0
 L0T  CONST_92   N59  C51  C50  C55   180.00   0.0  0
 L0T  CONST_93   N59  C58  C57  C56     0.00   0.0  0
 L0T  CONST_94   N59  C51  C52  C56     0.00   0.0  0
 L0T  CONST_95   C70  C71  C72  C67     0.00   0.0  0
 L0T  CONST_96   C70  C69  C68  C67     0.00   0.0  0
 L0T  CONST_97   N76  C69  C68  C67   180.00   0.0  0
 L0T  CONST_98   C71  C72  C67  C68     0.00   0.0  0
 L0T  CONST_99   C71  C70  C69  C68     0.00   0.0  0
 L0T  CONST_100  C73  C70  C69  C68   180.00   0.0  0
 L0T  CONST_101  C75  N76  C69  C68   180.00   0.0  0
 L0T  CONST_102  C72  C71  C70  C69     0.00   0.0  0
 L0T  CONST_103  C74  C73  C70  C69     0.00   0.0  0
 L0T  CONST_104  C72  C67  C68  C69     0.00   0.0  0
 L0T  CONST_105  C74  C75  N76  C69     0.00   0.0  0
 L0T  CONST_106  C75  N76  C69  C70     0.00   0.0  0
 L0T  CONST_107  C75  C74  C73  C70     0.00   0.0  0
 L0T  CONST_108  N76  C69  C70  C71   180.00   0.0  0
 L0T  CONST_109  C74  C73  C70  C71   180.00   0.0  0
 L0T  CONST_110  C73  C70  C71  C72   180.00   0.0  0
 L0T  CONST_111  N76  C69  C70  C73     0.00   0.0  0
 L0T  CONST_112  N76  C75  C74  C73     0.00   0.0  0
 L0T  CONST_113  C78  N79  C60  C59   180.00   0.0  0
 L0T  CONST_114  C62  C61  C60  C59     0.00   0.0  0
 L0T  CONST_115  C62  C63  C65  C59     0.00   0.0  0
 L0T  CONST_116  C77  C78  N79  C60     0.00   0.0  0
 L0T  CONST_117  C63  C65  C59  C60     0.00   0.0  0
 L0T  CONST_118  C77  C66  C61  C60     0.00   0.0  0
 L0T  CONST_119  C63  C62  C61  C60     0.00   0.0  0
 L0T  CONST_120  C78  N79  C60  C61     0.00   0.0  0
 L0T  CONST_121  C65  C59  C60  C61     0.00   0.0  0
 L0T  CONST_122  C78  C77  C66  C61     0.00   0.0  0
 L0T  CONST_123  C65  C63  C62  C61     0.00   0.0  0
 L0T  CONST_124  N79  C60  C61  C62   180.00   0.0  0
 L0T  CONST_125  C77  C66  C61  C62   180.00   0.0  0
 L0T  CONST_126  N79  C60  C59  C65   180.00   0.0  0
 L0T  CONST_127  C93  C89  C88  C87   180.00   0.0  0
 L0T  CONST_128  C90  C89  C88  C87     0.00   0.0  0
 L0T  CONST_129  C95  N96  C88  C87   180.00   0.0  0
 L0T  CONST_130  C90  C91  C92  C87     0.00   0.0  0
 L0T  CONST_131  C94  C93  C89  C88     0.00   0.0  0
 L0T  CONST_132  C91  C90  C89  C88     0.00   0.0  0
 L0T  CONST_133  C94  C95  N96  C88     0.00   0.0  0
 L0T  CONST_134  C91  C92  C87  C88     0.00   0.0  0
 L0T  CONST_135  C95  C94  C93  C89     0.00   0.0  0
 L0T  CONST_136  C92  C91  C90  C89     0.00   0.0  0
 L0T  CONST_137  C95  N96  C88  C89     0.00   0.0  0
 L0T  CONST_138  C92  C87  C88  C89     0.00   0.0  0
 L0T  CONST_139  C94  C93  C89  C90   180.00   0.0  0
 L0T  CONST_140  N96  C88  C89  C90   180.00   0.0  0
 L0T  CONST_141  C93  C89  C90  C91   180.00   0.0  0
 L0T  CONST_142  N96  C88  C87  C92   180.00   0.0  0
 L0T  CONST_143  N96  C95  C94  C93     0.00   0.0  0
 L0T  CONST_144  N96  C88  C89  C93     0.00   0.0  0
 L0T  CONST_145  C7   C9   C4   N3    180.00   0.0  0
 L0T  CONST_146  C6   C5   C4   N3    180.00   0.0  0
 L0T  CONST_147  N19  C5   C4   N3      0.00   0.0  0
 L0T  CONST_148  S20  C16  C6   C5    180.00   0.0  0
 L0T  CONST_149  C3   C18  N19  C5    180.00   0.0  0
 L0T  CONST_150  C84  C78  C77  C66   180.00   0.0  0
 L0T  CONST_151  C3   C18  C17  C16   180.00   0.0  0
 L0T  CONST_152  S20  C16  C17  C18   180.00   0.0  0
 L0T  CONST_153  C8   C6   C16  S20     0.00   0.0  0
 L0T  CONST_154  N22  C11  C10  N5      0.00   0.0  0
 L0T  CONST_155  C12  C11  C10  N5    180.00   0.0  0
 L0T  CONST_156  C14  C15  C10  N5    180.00   0.0  0
 L0T  CONST_157  C27  C21  N22  C11   180.00   0.0  0
 L0T  CONST_158  S23  C19  C12  C11   180.00   0.0  0
 L0T  CONST_159  S23  C19  C12  C13     0.00   0.0  0
 L0T  CONST_160  C27  C21  C20  C19   180.00   0.0  0
 L0T  CONST_161  S23  C19  C20  C21   180.00   0.0  0
 L0T  CONST_162  C32  C31  C30  N28   180.00   0.0  0
 L0T  CONST_163  N39  C31  C30  N28     0.00   0.0  0
 L0T  CONST_164  C34  C35  C30  N28   180.00   0.0  0
 L0T  CONST_165  S40  C36  C32  C31   180.00   0.0  0
 L0T  CONST_166  C45  C38  N39  C31   180.00   0.0  0
 L0T  CONST_167  S40  C36  C32  C33     0.00   0.0  0
 L0T  CONST_168  C45  C38  C37  C36   180.00   0.0  0
 L0T  CONST_169  S40  C36  C37  C38   180.00   0.0  0
 L0T  CONST_170  C26  C28  C22  N46   180.00   0.0  0
 L0T  CONST_171  N41  C23  C22  N46     0.00   0.0  0
 L0T  CONST_172  C24  C23  C22  N46   180.00   0.0  0
 L0T  CONST_173  C47  C40  N41  C23   180.00   0.0  0
 L0T  CONST_174  S42  C29  C24  C23   180.00   0.0  0
 L0T  CONST_175  S42  C29  C24  C25     0.00   0.0  0
 L0T  CONST_176  C47  C40  C39  C29   180.00   0.0  0
 L0T  CONST_177  S42  C29  C39  C40   180.00   0.0  0
 L0T  CONST_178  N59  C51  C50  N49     0.00   0.0  0
 L0T  CONST_179  C52  C51  C50  N49   180.00   0.0  0
 L0T  CONST_180  C54  C55  C50  N49   180.00   0.0  0
 L0T  CONST_181  C64  C58  N59  C51   180.00   0.0  0
 L0T  CONST_182  S60  C56  C52  C51   180.00   0.0  0
 L0T  CONST_183  S60  C56  C52  C53     0.00   0.0  0
 L0T  CONST_184  C64  C58  C57  C56   180.00   0.0  0
 L0T  CONST_185  S60  C56  C57  C58   180.00   0.0  0
 L0T  CONST_186  C72  C67  C68  N66   180.00   0.0  0
 L0T  CONST_187  C70  C69  C68  N66   180.00   0.0  0
 L0T  CONST_188  N76  C69  C68  N66     0.00   0.0  0
 L0T  CONST_189  S77  C73  C70  C69   180.00   0.0  0
 L0T  CONST_190  C41  C75  N76  C69   180.00   0.0  0
 L0T  CONST_191  S77  C73  C70  C71     0.00   0.0  0
 L0T  CONST_192  C41  C75  C74  C73   180.00   0.0  0
 L0T  CONST_193  S77  C73  C74  C75   180.00   0.0  0
 L0T  CONST_194  N79  C60  C59  N50     0.00   0.0  0
 L0T  CONST_195  C61  C60  C59  N50   180.00   0.0  0
 L0T  CONST_196  C63  C65  C59  N50   180.00   0.0  0
 L0T  CONST_197  C84  C78  N79  C60   180.00   0.0  0
 L0T  CONST_198  S80  C66  C61  C60   180.00   0.0  0
 L0T  CONST_199  S80  C66  C61  C62     0.00   0.0  0
 L0T  CONST_200  S80  C66  C77  C78   180.00   0.0  0
 L0T  CONST_201  C89  C88  C87  N86   180.00   0.0  0
 L0T  CONST_202  N96  C88  C87  N86     0.00   0.0  0
 L0T  CONST_203  C91  C92  C87  N86   180.00   0.0  0
 L0T  CONST_204  S97  C93  C89  C88   180.00   0.0  0
 L0T  CONST_205  C96  C95  N96  C88   180.00   0.0  0
 L0T  CONST_206  S97  C93  C89  C90     0.00   0.0  0
 L0T  CONST_207  C96  C95  C94  C93   180.00   0.0  0
 L0T  CONST_208  S97  C93  C94  C95   180.00   0.0  0
 L0T  CONST_209  H18  C7   C9   C4    180.00   0.0  0
 L0T  CONST_210  H19  C8   C6   C5    180.00   0.0  0
 L0T  CONST_211  H2   C9   C4   C5    180.00   0.0  0
 L0T  CONST_212  H18  C7   C8   C6    180.00   0.0  0
 L0T  CONST_213  H6   C17  C16  C6    180.00   0.0  0
 L0T  CONST_214  H19  C8   C7   C9    180.00   0.0  0
 L0T  CONST_215  H35  C62  C61  C66     0.00   0.0  0
 L0T  CONST_216  H19  C8   C6   C16     0.00   0.0  0
 L0T  CONST_217  H6   C17  C18  N19   180.00   0.0  0
 L0T  CONST_218  H9   C14  C15  C10   180.00   0.0  0
 L0T  CONST_219  H10  C15  C10  C11   180.00   0.0  0
 L0T  CONST_220  H8   C13  C12  C11   180.00   0.0  0
 L0T  CONST_221  H11  C20  C19  C12   180.00   0.0  0
 L0T  CONST_222  H9   C14  C13  C12   180.00   0.0  0
 L0T  CONST_223  H10  C15  C14  C13   180.00   0.0  0
 L0T  CONST_224  H8   C13  C14  C15   180.00   0.0  0
 L0T  CONST_225  H8   C13  C12  C19     0.00   0.0  0
 L0T  CONST_226  H11  C20  C21  N22   180.00   0.0  0
 L0T  CONST_227  H14  C34  C35  C30   180.00   0.0  0
 L0T  CONST_228  H13  C33  C32  C31   180.00   0.0  0
 L0T  CONST_229  H15  C35  C30  C31   180.00   0.0  0
 L0T  CONST_230  H16  C37  C36  C32   180.00   0.0  0
 L0T  CONST_231  H14  C34  C33  C32   180.00   0.0  0
 L0T  CONST_232  H15  C35  C34  C33   180.00   0.0  0
 L0T  CONST_233  H13  C33  C34  C35   180.00   0.0  0
 L0T  CONST_234  H13  C33  C32  C36     0.00   0.0  0
 L0T  CONST_235  H16  C37  C38  N39   180.00   0.0  0
 L0T  CONST_236  H2   C9   C7   C8    180.00   0.0  0
 L0T  CONST_237  H21  C26  C28  C22   180.00   0.0  0
 L0T  CONST_238  H22  C28  C22  C23   180.00   0.0  0
 L0T  CONST_239  H20  C25  C24  C23   180.00   0.0  0
 L0T  CONST_240  H21  C26  C25  C24   180.00   0.0  0
 L0T  CONST_241  H23  C39  C29  C24   180.00   0.0  0
 L0T  CONST_242  H22  C28  C26  C25   180.00   0.0  0
 L0T  CONST_243  H20  C25  C26  C28   180.00   0.0  0
 L0T  CONST_244  H20  C25  C24  C29     0.00   0.0  0
 L0T  CONST_245  H23  C39  C40  N41   180.00   0.0  0
 L0T  CONST_246  H26  C54  C55  C50   180.00   0.0  0
 L0T  CONST_247  H25  C53  C52  C51   180.00   0.0  0
 L0T  CONST_248  H27  C55  C50  C51   180.00   0.0  0
 L0T  CONST_249  H28  C57  C56  C52   180.00   0.0  0
 L0T  CONST_250  H26  C54  C53  C52   180.00   0.0  0
 L0T  CONST_251  H27  C55  C54  C53   180.00   0.0  0
 L0T  CONST_252  H25  C53  C54  C55   180.00   0.0  0
 L0T  CONST_253  H25  C53  C52  C56     0.00   0.0  0
 L0T  CONST_254  H28  C57  C58  N59   180.00   0.0  0
 L0T  CONST_255  H31  C71  C72  C67   180.00   0.0  0
 L0T  CONST_256  H32  C72  C67  C68   180.00   0.0  0
 L0T  CONST_257  H31  C71  C70  C69   180.00   0.0  0
 L0T  CONST_258  H30  C67  C68  C69   180.00   0.0  0
 L0T  CONST_259  H32  C72  C71  C70   180.00   0.0  0
 L0T  CONST_260  H33  C74  C73  C70   180.00   0.0  0
 L0T  CONST_261  H30  C67  C72  C71   180.00   0.0  0
 L0T  CONST_262  H31  C71  C70  C73     0.00   0.0  0
 L0T  CONST_263  H33  C74  C75  N76   180.00   0.0  0
 L0T  CONST_264  H36  C63  C65  C59   180.00   0.0  0
 L0T  CONST_265  H37  C65  C59  C60   180.00   0.0  0
 L0T  CONST_266  H35  C62  C61  C60   180.00   0.0  0
 L0T  CONST_267  H38  C77  C66  C61   180.00   0.0  0
 L0T  CONST_268  H36  C63  C62  C61   180.00   0.0  0
 L0T  CONST_269  H37  C65  C63  C62   180.00   0.0  0
 L0T  CONST_270  H35  C62  C63  C65   180.00   0.0  0
 L0T  CONST_271  H38  C77  C78  N79   180.00   0.0  0
 L0T  CONST_272  H41  C91  C92  C87   180.00   0.0  0
 L0T  CONST_273  H40  C90  C89  C88   180.00   0.0  0
 L0T  CONST_274  H42  C92  C87  C88   180.00   0.0  0
 L0T  CONST_275  H43  C94  C93  C89   180.00   0.0  0
 L0T  CONST_276  H41  C91  C90  C89   180.00   0.0  0
 L0T  CONST_277  H42  C92  C91  C90   180.00   0.0  0
 L0T  CONST_278  H40  C90  C91  C92   180.00   0.0  0
 L0T  CONST_279  H40  C90  C89  C93     0.00   0.0  0
 L0T  CONST_280  H43  C94  C95  N96   180.00   0.0  0
 L0T  CONST_281  C10  N5   C3   C18   180.00   0.0  0
 L0T  CONST_282  C30  N28  C27  C21   180.00   0.0  0
 L0T  CONST_283  C22  N46  C45  C38   180.00   0.0  0
 L0T  CONST_284  C50  N49  C47  C40   180.00   0.0  0
 L0T  CONST_285  C68  N66  C64  C58   180.00   0.0  0
 L0T  CONST_286  C59  N50  C41  C75   180.00   0.0  0
 L0T  CONST_287  C87  N86  C84  C78   180.00   0.0  0
 L0T  CONST_288  C2   N3   C4   C5    180.00   0.0  0
 L0T  CONST_289  C2   N3   C4   C9      0.00   0.0  0
 L0T  CONST_290  C11  C10  N5   C3    180.00   0.0  0
 L0T  CONST_291  C15  C10  N5   C3      0.00   0.0  0
 L0T  CONST_292  C31  C30  N28  C27   180.00   0.0  0
 L0T  CONST_293  C35  C30  N28  C27     0.00   0.0  0
 L0T  CONST_294  C28  C22  N46  C45     0.00   0.0  0
 L0T  CONST_295  C23  C22  N46  C45   180.00   0.0  0
 L0T  CONST_296  C51  C50  N49  C47   180.00   0.0  0
 L0T  CONST_297  C55  C50  N49  C47     0.00   0.0  0
 L0T  CONST_298  C67  C68  N66  C64     0.00   0.0  0
 L0T  CONST_299  C69  C68  N66  C64   180.00   0.0  0
 L0T  CONST_300  C60  C59  N50  C41   180.00   0.0  0
 L0T  CONST_301  C65  C59  N50  C41     0.00   0.0  0
 L0T  CONST_302  C88  C87  N86  C84   180.00   0.0  0
 L0T  CONST_303  C92  C87  N86  C84     0.00   0.0  0
 L0T  CONST_304  H1   N3   C4   C5      0.00   0.0  0
 L0T  CONST_305  H1   N3   C4   C9    180.00   0.0  0
 L0T  CONST_306  H7   N5   C10  C11     0.00   0.0  0
 L0T  CONST_307  H7   N5   C10  C15   180.00   0.0  0
 L0T  CONST_308  H12  N28  C30  C31     0.00   0.0  0
 L0T  CONST_309  H12  N28  C30  C35   180.00   0.0  0
 L0T  CONST_310  H17  N46  C22  C23     0.00   0.0  0
 L0T  CONST_311  H17  N46  C22  C28   180.00   0.0  0
 L0T  CONST_312  H24  N49  C50  C51     0.00   0.0  0
 L0T  CONST_313  H24  N49  C50  C55   180.00   0.0  0
 L0T  CONST_314  H29  N66  C68  C67   180.00   0.0  0
 L0T  CONST_315  H29  N66  C68  C69     0.00   0.0  0
 L0T  CONST_316  H34  N50  C59  C60     0.00   0.0  0
 L0T  CONST_317  H34  N50  C59  C65   180.00   0.0  0
 L0T  CONST_318  H39  N86  C87  C88     0.00   0.0  0
 L0T  CONST_319  H39  N86  C87  C92   180.00   0.0  0
 L0T  CONST_320  O34  C2   N3   C4      0.00   0.0  0
 L0T  CONST_321  C1   C2   N3   C4    180.00   0.0  0
 L0T  CONST_322  C10  N5   C3   O4      0.00   0.0  0
 L0T  CONST_323  C30  N28  C27  O9      0.00   0.0  0
 L0T  CONST_324  C22  N46  C45  O13     0.00   0.0  0
 L0T  CONST_325  C50  N49  C47  O17     0.00   0.0  0
 L0T  CONST_326  O1   C64  N66  C68     0.00   0.0  0
 L0T  CONST_327  C59  N50  C41  O24     0.00   0.0  0
 L0T  CONST_328  C87  N86  C84  O28     0.00   0.0  0
 L0T  CONST_329  H7   N5   C3   C18     0.00   0.0  0
 L0T  CONST_330  H12  N28  C27  C21     0.00   0.0  0
 L0T  CONST_331  H17  N46  C45  C38     0.00   0.0  0
 L0T  CONST_332  H24  N49  C47  C40     0.00   0.0  0
 L0T  CONST_333  H29  N66  C64  C58     0.00   0.0  0
 L0T  CONST_334  H34  N50  C41  C75     0.00   0.0  0
 L0T  CONST_335  H39  N86  C84  C78     0.00   0.0  0
 L0T  CONST_336  H44  O32  C96  C95   180.00   0.0  0
 L0T  CONST_337  H1   N3   C2   C1      0.00   0.0  0
 L0T  CONST_338  H1   N3   C2   O34   180.00   0.0  0
 L0T  CONST_339  H7   N5   C3   O4    180.00   0.0  0
 L0T  CONST_340  H12  N28  C27  O9    180.00   0.0  0
 L0T  CONST_341  H17  N46  C45  O13   180.00   0.0  0
 L0T  CONST_342  H24  N49  C47  O17   180.00   0.0  0
 L0T  CONST_343  H34  N50  C41  O24   180.00   0.0  0
 L0T  CONST_344  H39  N86  C84  O28   180.00   0.0  0
 L0T  CONST_345  H29  N66  C64  O1    180.00   0.0  0
 L0T  CONST_346  H44  O32  C96  O33     0.00   0.0  0
 L0T  Var_01     O2   S20  C16  C6    -62.23  30.0  3
 L0T  Var_02     O3   S20  C16  C6     57.74  30.0  3
 L0T  Var_03     O5   S20  C16  C6    178.10  30.0  3
 L0T  Var_04     O2   S20  C16  C17   115.16  30.0  3
 L0T  Var_05     O3   S20  C16  C17  -124.88  30.0  3
 L0T  Var_06     O5   S20  C16  C17    -4.52  30.0  3
 L0T  Var_07     O4   C3   C18  C17   -14.42  30.0  2
 L0T  Var_08     N5   C3   C18  C17   166.45  30.0  2
 L0T  Var_09     O4   C3   C18  N19   163.91  30.0  2
 L0T  Var_10     N5   C3   C18  N19   -15.22  30.0  2
 L0T  Var_11     O7   S23  C19  C12   -58.72  30.0  2
 L0T  Var_12     O8   S23  C19  C12  -178.62  30.0  2
 L0T  Var_13     O6   S23  C19  C12    61.41  30.0  2
 L0T  Var_14     N28  C27  C21  C20   165.04  30.0  2
 L0T  Var_15     O9   C27  C21  C20   -14.89  30.0  2
 L0T  Var_16     O7   S23  C19  C20   121.49  30.0  2
 L0T  Var_17     O8   S23  C19  C20     1.59  30.0  2
 L0T  Var_18     O6   S23  C19  C20  -118.37  30.0  2
 L0T  Var_19     N28  C27  C21  N22   -15.97  30.0  2
 L0T  Var_20     O9   C27  C21  N22   164.10  30.0  2
 L0T  Var_21     O10  S40  C36  C32   -59.09  30.0  3
 L0T  Var_22     O11  S40  C36  C32  -179.26  30.0  3
 L0T  Var_23     O12  S40  C36  C32    60.56  30.0  3
 L0T  Var_24     O10  S40  C36  C37   120.31  30.0  3
 L0T  Var_25     O11  S40  C36  C37     0.13  30.0  3
 L0T  Var_26     O12  S40  C36  C37  -120.05  30.0  3
 L0T  Var_27     O13  C45  C38  C37   -13.69  30.0  2
 L0T  Var_28     N46  C45  C38  C37   166.22  30.0  2
 L0T  Var_29     O13  C45  C38  N39   166.40  30.0  2
 L0T  Var_30     N46  C45  C38  N39   -13.69  30.0  2
 L0T  Var_31     O16  S42  C29  C24   -52.76  30.0  2
 L0T  Var_32     O14  S42  C29  C24    67.08  30.0  2
 L0T  Var_33     O15  S42  C29  C24  -172.89  30.0  2
 L0T  Var_34     N49  C47  C40  C39   165.26  30.0  2
 L0T  Var_35     O17  C47  C40  C39   -14.88  30.0  2
 L0T  Var_36     O16  S42  C29  C39   127.59  30.0  2
 L0T  Var_37     O14  S42  C29  C39  -112.57  30.0  2
 L0T  Var_38     O15  S42  C29  C39     7.46  30.0  2
 L0T  Var_39     N49  C47  C40  N41   -14.68  30.0  2
 L0T  Var_40     O17  C47  C40  N41   165.18  30.0  2
 L0T  Var_41     O20  S60  C56  C52  -176.43  30.0  3
 L0T  Var_42     O19  S60  C56  C52   -56.39  30.0  3
 L0T  Var_43     O18  S60  C56  C52    63.50  30.0  3
 L0T  Var_44     O1   C64  C58  C57   -12.63  30.0  2
 L0T  Var_45     N66  C64  C58  C57   166.70  30.0  2
 L0T  Var_46     O20  S60  C56  C57     3.13  30.0  3
 L0T  Var_47     O19  S60  C56  C57   123.17  30.0  3
 L0T  Var_48     O18  S60  C56  C57  -116.94  30.0  3
 L0T  Var_49     O1   C64  C58  N59   167.51  30.0  2
 L0T  Var_50     N66  C64  C58  N59   -13.17  30.0  2
 L0T  Var_51     O22  S77  C73  C70   -58.69  30.0  3
 L0T  Var_52     O21  S77  C73  C70    61.38  30.0  3
 L0T  Var_53     O23  S77  C73  C70  -178.63  30.0  3
 L0T  Var_54     O22  S77  C73  C74   121.13  30.0  3
 L0T  Var_55     O21  S77  C73  C74  -118.80  30.0  3
 L0T  Var_56     O23  S77  C73  C74     1.19  30.0  3
 L0T  Var_57     O24  C41  C75  C74   -10.01  30.0  2
 L0T  Var_58     N50  C41  C75  C74   168.43  30.0  2
 L0T  Var_59     O24  C41  C75  N76   170.97  30.0  2
 L0T  Var_60     N50  C41  C75  N76   -10.59  30.0  2
 L0T  Var_61     O25  S80  C66  C61   -58.81  30.0  2
 L0T  Var_62     O26  S80  C66  C61  -178.78  30.0  2
 L0T  Var_63     O27  S80  C66  C61    61.16  30.0  2
 L0T  Var_64     N86  C84  C78  C77   171.58  30.0  2
 L0T  Var_65     O28  C84  C78  C77    -7.39  30.0  2
 L0T  Var_66     O25  S80  C66  C77   119.24  30.0  2
 L0T  Var_67     O26  S80  C66  C77    -0.73  30.0  2
 L0T  Var_68     O27  S80  C66  C77  -120.79  30.0  2
 L0T  Var_69     N86  C84  C78  N79    -9.24  30.0  2
 L0T  Var_70     O28  C84  C78  N79   171.79  30.0  2
 L0T  Var_71     O29  S97  C93  C89   -54.82  30.0  3
 L0T  Var_72     O31  S97  C93  C89  -174.90  30.0  3
 L0T  Var_73     O30  S97  C93  C89    65.27  30.0  3
 L0T  Var_74     O29  S97  C93  C94   125.53  30.0  3
 L0T  Var_75     O31  S97  C93  C94     5.45  30.0  3
 L0T  Var_76     O30  S97  C93  C94  -114.38  30.0  3
 L0T  Var_77     O33  C96  C95  C94     2.08  30.0  2
 L0T  Var_78     O32  C96  C95  C94  -179.11  30.0  2
 L0T  Var_79     O33  C96  C95  N96  -177.22  30.0  2
 L0T  Var_80     O32  C96  C95  N96     1.60  30.0  2
 L0T  Var_81     H3   C1   C2   N3   -115.49  30.0  3
 L0T  Var_82     H4   C1   C2   N3      4.83  30.0  3
 L0T  Var_83     H5   C1   C2   N3    127.56  30.0  3
 L0T  Var_84     H3   C1   C2   O34    62.66  30.0  3
 L0T  Var_85     H4   C1   C2   O34  -177.01  30.0  3
 L0T  Var_86     H5   C1   C2   O34   -54.29  30.0  3

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
 L0T  plan-1   N3   0.020
 L0T  plan-1   C4   0.020
 L0T  plan-1   C5   0.020
 L0T  plan-1   C6   0.020
 L0T  plan-1   C9   0.020
 L0T  plan-1   C16  0.020
 L0T  plan-1   C17  0.020
 L0T  plan-1   C18  0.020
 L0T  plan-1   N19  0.020
 L0T  plan-1   S20  0.020
 L0T  plan-1   C3   0.020
 L0T  plan-1   C7   0.020
 L0T  plan-1   C8   0.020
 L0T  plan-1   H2   0.020
 L0T  plan-1   H6   0.020
 L0T  plan-1   H18  0.020
 L0T  plan-1   H19  0.020
 L0T  plan-2   C18  0.020
 L0T  plan-2   C3   0.020
 L0T  plan-2   O4   0.020
 L0T  plan-2   N5   0.020
 L0T  plan-2   C10  0.020
 L0T  plan-2   H7   0.020
 L0T  plan-3   C21  0.020
 L0T  plan-3   C27  0.020
 L0T  plan-3   N28  0.020
 L0T  plan-3   O9   0.020
 L0T  plan-3   C30  0.020
 L0T  plan-3   H12  0.020
 L0T  plan-4   C38  0.020
 L0T  plan-4   C45  0.020
 L0T  plan-4   N46  0.020
 L0T  plan-4   O13  0.020
 L0T  plan-4   C22  0.020
 L0T  plan-4   H17  0.020
 L0T  plan-5   C40  0.020
 L0T  plan-5   C47  0.020
 L0T  plan-5   O17  0.020
 L0T  plan-5   N49  0.020
 L0T  plan-5   C50  0.020
 L0T  plan-5   H24  0.020
 L0T  plan-6   C58  0.020
 L0T  plan-6   C64  0.020
 L0T  plan-6   N66  0.020
 L0T  plan-6   C68  0.020
 L0T  plan-6   O1   0.020
 L0T  plan-6   H29  0.020
 L0T  plan-7   C75  0.020
 L0T  plan-7   C41  0.020
 L0T  plan-7   O24  0.020
 L0T  plan-7   N50  0.020
 L0T  plan-7   C59  0.020
 L0T  plan-7   H34  0.020
 L0T  plan-8   C78  0.020
 L0T  plan-8   C84  0.020
 L0T  plan-8   O28  0.020
 L0T  plan-8   N86  0.020
 L0T  plan-8   C87  0.020
 L0T  plan-8   H39  0.020
 L0T  plan-9   N5   0.020
 L0T  plan-9   C10  0.020
 L0T  plan-9   C11  0.020
 L0T  plan-9   C12  0.020
 L0T  plan-9   C13  0.020
 L0T  plan-9   C14  0.020
 L0T  plan-9   C15  0.020
 L0T  plan-9   C19  0.020
 L0T  plan-9   C20  0.020
 L0T  plan-9   C21  0.020
 L0T  plan-9   N22  0.020
 L0T  plan-9   S23  0.020
 L0T  plan-9   C27  0.020
 L0T  plan-9   H8   0.020
 L0T  plan-9   H9   0.020
 L0T  plan-9   H10  0.020
 L0T  plan-9   H11  0.020
 L0T  plan-10  N28  0.020
 L0T  plan-10  C30  0.020
 L0T  plan-10  C31  0.020
 L0T  plan-10  C32  0.020
 L0T  plan-10  C33  0.020
 L0T  plan-10  C34  0.020
 L0T  plan-10  C35  0.020
 L0T  plan-10  C36  0.020
 L0T  plan-10  C37  0.020
 L0T  plan-10  C38  0.020
 L0T  plan-10  N39  0.020
 L0T  plan-10  S40  0.020
 L0T  plan-10  C45  0.020
 L0T  plan-10  H13  0.020
 L0T  plan-10  H14  0.020
 L0T  plan-10  H15  0.020
 L0T  plan-10  H16  0.020
 L0T  plan-11  C95  0.020
 L0T  plan-11  C96  0.020
 L0T  plan-11  O32  0.020
 L0T  plan-11  O33  0.020
 L0T  plan-11  H44  0.020
 L0T  plan-12  N46  0.020
 L0T  plan-12  C22  0.020
 L0T  plan-12  C23  0.020
 L0T  plan-12  C24  0.020
 L0T  plan-12  C25  0.020
 L0T  plan-12  C26  0.020
 L0T  plan-12  C28  0.020
 L0T  plan-12  C29  0.020
 L0T  plan-12  C39  0.020
 L0T  plan-12  C40  0.020
 L0T  plan-12  N41  0.020
 L0T  plan-12  S42  0.020
 L0T  plan-12  C47  0.020
 L0T  plan-12  H20  0.020
 L0T  plan-12  H21  0.020
 L0T  plan-12  H22  0.020
 L0T  plan-12  H23  0.020
 L0T  plan-13  N49  0.020
 L0T  plan-13  C50  0.020
 L0T  plan-13  C51  0.020
 L0T  plan-13  C52  0.020
 L0T  plan-13  C53  0.020
 L0T  plan-13  C54  0.020
 L0T  plan-13  C55  0.020
 L0T  plan-13  C56  0.020
 L0T  plan-13  C57  0.020
 L0T  plan-13  C58  0.020
 L0T  plan-13  N59  0.020
 L0T  plan-13  S60  0.020
 L0T  plan-13  C64  0.020
 L0T  plan-13  H25  0.020
 L0T  plan-13  H26  0.020
 L0T  plan-13  H27  0.020
 L0T  plan-13  H28  0.020
 L0T  plan-14  N66  0.020
 L0T  plan-14  C67  0.020
 L0T  plan-14  C68  0.020
 L0T  plan-14  C69  0.020
 L0T  plan-14  C70  0.020
 L0T  plan-14  C71  0.020
 L0T  plan-14  C72  0.020
 L0T  plan-14  C73  0.020
 L0T  plan-14  C74  0.020
 L0T  plan-14  C75  0.020
 L0T  plan-14  N76  0.020
 L0T  plan-14  S77  0.020
 L0T  plan-14  C41  0.020
 L0T  plan-14  H30  0.020
 L0T  plan-14  H31  0.020
 L0T  plan-14  H32  0.020
 L0T  plan-14  H33  0.020
 L0T  plan-15  C66  0.020
 L0T  plan-15  N50  0.020
 L0T  plan-15  C59  0.020
 L0T  plan-15  C60  0.020
 L0T  plan-15  C61  0.020
 L0T  plan-15  C62  0.020
 L0T  plan-15  C63  0.020
 L0T  plan-15  C65  0.020
 L0T  plan-15  C77  0.020
 L0T  plan-15  C78  0.020
 L0T  plan-15  N79  0.020
 L0T  plan-15  C84  0.020
 L0T  plan-15  H35  0.020
 L0T  plan-15  H36  0.020
 L0T  plan-15  H37  0.020
 L0T  plan-15  H38  0.020
 L0T  plan-15  S80  0.020
 L0T  plan-16  N86  0.020
 L0T  plan-16  C87  0.020
 L0T  plan-16  C88  0.020
 L0T  plan-16  C89  0.020
 L0T  plan-16  C90  0.020
 L0T  plan-16  C91  0.020
 L0T  plan-16  C92  0.020
 L0T  plan-16  C93  0.020
 L0T  plan-16  C94  0.020
 L0T  plan-16  C95  0.020
 L0T  plan-16  N96  0.020
 L0T  plan-16  S97  0.020
 L0T  plan-16  C96  0.020
 L0T  plan-16  H40  0.020
 L0T  plan-16  H41  0.020
 L0T  plan-16  H42  0.020
 L0T  plan-16  H43  0.020
 L0T  plan-17  N3   0.020
 L0T  plan-17  C4   0.020
 L0T  plan-17  C2   0.020
 L0T  plan-17  C1   0.020
 L0T  plan-17  O34  0.020
 L0T  plan-17  H1   0.020

