# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  6 11:14:34 2022
#   Inital geometry file: a 342 line input string
#   Ligand name: [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@H](C4)n5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)ccc2C[C@H]1C(=O)N[C@@H]8CCCc9ccccc89)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TL7  TL7  '[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate'  ligand  144  79  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TL7
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
 TL7  C35  C  CR16  0  -0.300   0.3316  42.6397  -56.9279
 TL7  C33  C  CR16  0  -0.261   2.5503  43.5358  -57.0461
 TL7  C37  C  CH2   0  -0.261   5.8406  42.7295  -68.5637
 TL7  C34  C  CR16  0  -0.253   1.4642  43.1144  -56.2888
 TL7  C32  C  CR16  0  -0.293   2.4830  43.4815  -58.4282
 TL7  C7   C  CH1   0  -0.194   7.2100  44.9605  -62.0332
 TL7  C9   C  C     0   0.611   5.6964  45.0775  -61.8364
 TL7  C13  C  CR66  0   0.120   4.4334  44.8916  -65.2222
 TL7  C20  C  CR16  0  -0.217   3.4583  45.3863  -62.5690
 TL7  C18  C  CR66  0   0.111   3.0660  44.9550  -64.9945
 TL7  C16  C  CR16  0  -0.346   2.7111  43.5600  -66.9231
 TL7  C19  C  C     0  -0.553   2.6389  45.7637  -63.8124
 TL7  C1   C  CH3   0  -0.670   8.0222  48.5412  -59.5014
 TL7  C12  C  C     0  -0.392   5.2979  45.6313  -64.2461
 TL7  C14  C  CR16  0  -0.418   4.9548  44.1782  -66.2927
 TL7  C15  C  CR6   0   0.387   4.0853  43.5100  -67.1514
 TL7  C17  C  CR16  0  -0.315   2.2091  44.2765  -65.8492
 TL7  C2   C  CH1   0  -0.199   8.9770  47.3663  -59.6995
 TL7  C22  C  C     0   0.583   2.9892  44.0199  -62.0637
 TL7  C25  C  CH1   0  -0.119   1.3254  42.9377  -60.5962
 TL7  C27  C  CH2   0  -0.436  -0.0815  42.7683  -61.1595
 TL7  C28  C  CH2   0  -0.455  -0.8109  41.6619  -60.4163
 TL7  C29  C  CH2   0  -0.495  -1.0103  42.0584  -58.9617
 TL7  C30  C  CR6   0   0.072   0.2518  42.5770  -58.3198
 TL7  C31  C  CR6   0   0.058   1.3418  43.0106  -59.0793
 TL7  C38  C  CR6   0   0.151   6.6667  41.8581  -67.6539
 TL7  C39  C  CR16  0  -0.106   6.1215  40.9229  -66.7819
 TL7  C41  C  CR6   0   0.166   8.2000  40.3165  -66.0978
 TL7  C42  C  CR16  0  -0.098   8.7448  41.2471  -66.9792
 TL7  C44  C  CH2   0  -0.248   9.0595  39.5049  -65.1712
 TL7  C46  C  C     0   0.770  10.0093  37.9417  -66.6485
 TL7  C49  C  CH2   0  -0.259  12.4743  38.0698  -66.8351
 TL7  C50  C  CH2   0  -0.502  13.5075  37.6211  -67.8650
 TL7  C51  C  CH2   0  -0.453  12.9096  37.6709  -69.2632
 TL7  C52  C  CH1   0  -0.092  11.7259  36.6986  -69.3954
 TL7  C54  C  CH2   0  -0.311  11.1803  36.3203  -68.0115
 TL7  C56  C  CR5   0   0.626  11.2328  34.7105  -70.8321
 TL7  C57  C  CR5   0  -0.385  11.9742  33.5975  -71.2410
 TL7  C58  C  CR5   0   0.322  13.2693  33.8331  -70.7051
 TL7  C60  C  CR6   0  -0.004  14.4946  33.0388  -70.8829
 TL7  C61  C  CR16  0  -0.284  14.8850  32.6234  -72.1580
 TL7  C62  C  CR16  0  -0.308  16.0317  31.8775  -72.3470
 TL7  C63  C  CR6   0   0.359  16.8214  31.5369  -71.2537
 TL7  C64  C  CR16  0  -0.330  16.4697  31.9604  -69.9791
 TL7  C65  C  CR16  0  -0.277  15.3103  32.7068  -69.8059
 TL7  C67  C  CR6   0   0.152  18.7417  30.3539  -70.5374
 TL7  C68  C  CR16  0  -0.277  18.4623  29.2152  -69.7987
 TL7  C69  C  CR16  0  -0.420  19.3596  28.7530  -68.8473
 TL7  C70  C  CR6   0   0.545  20.5358  29.4512  -68.6539
 TL7  C71  C  CR16  0  -0.566  20.8453  30.5940  -69.3680
 TL7  C72  C  CR6   0   0.514  19.9297  31.0320  -70.3037
 TL7  C75  C  C     0   0.451  11.3861  32.4859  -71.9882
 TL7  C79  C  CT    0  -0.079   7.6950  43.4853  -62.1743
 TL7  C80  C  CH3   0  -0.676   7.0992  42.8579  -63.4353
 TL7  C81  C  CH3   0  -0.646   9.2188  43.5002  -62.3140
 TL7  C82  C  CH3   0  -0.651   7.3163  42.6279  -60.9652
 TL7  F73  F  F     0  -0.294  20.1943  32.1281  -71.0163
 TL7  F74  F  F     0  -0.306  21.4162  29.0064  -67.7494
 TL7  N11  N  NR6   0  -0.467   4.8799  45.3409  -62.8767
 TL7  N24  N  NH1   0  -0.637   1.9885  44.0874  -61.1722
 TL7  N40  N  N     0  -0.364   6.8876  40.1650  -66.0099
 TL7  N43  N  N     0  -0.369   7.9825  42.0089  -67.7440
 TL7  N48  N  NT    0  -0.506  11.1722  37.4795  -67.1482
 TL7  N55  N  NR5   0  -0.362  12.0683  35.4871  -70.1198
 TL7  N59  N  N     0  -0.315  13.3074  34.9568  -70.0295
 TL7  N6   N  NH1   0  -0.629   7.8258  45.6344  -60.9163
 TL7  N77  N  NH2   0  -0.817  12.0505  31.3162  -72.0009
 TL7  N83  N  NH1   0  -0.584  10.3438  47.8278  -59.7074
 TL7  O10  O  O     0  -0.492   5.2360  44.9362  -60.7088
 TL7  O23  O  O     0  -0.475   3.4544  42.9765  -62.4915
 TL7  O36  O  O2    0  -0.480   4.4782  42.7765  -68.2215
 TL7  O45  O  O2    0  -0.481  10.2103  38.9709  -65.8084
 TL7  O47  O  O     0  -0.507   8.9050  37.5021  -66.8978
 TL7  O66  O  O2    0  -0.500  17.9185  30.7798  -71.5377
 TL7  O76  O  O     0  -0.504  10.3089  32.6171  -72.5723
 TL7  H1   H  HCR6  0   0.244  -0.5153  42.3054  -56.3393
 TL7  H2   H  HCR6  0   0.249   3.4450  43.9059  -56.5622
 TL7  H3   H  HCH2  0   0.293   5.8755  42.3182  -69.5750
 TL7  H4   H  HCH2  0   0.257   6.2884  43.7282  -68.6132
 TL7  H5   H  HCR6  0   0.249   1.5020  43.1522  -55.2076
 TL7  H6   H  HCR6  0   0.254   3.3311  43.8164  -59.0131
 TL7  H7   H  HCH1  0   0.278   7.5403  45.4939  -62.9231
 TL7  H8   H  HCR6  0   0.283   3.2756  46.1408  -61.7983
 TL7  H9   H  HCR6  0   0.263   2.0413  43.0315  -67.5897
 TL7  H10  H  H     0   0.280   2.7890  46.8301  -64.0112
 TL7  H11  H  H     0   0.285   1.5773  45.6397  -63.5946
 TL7  H12  H  HCH3  0   0.243   8.2059  49.0179  -58.5376
 TL7  H13  H  HCH3  0   0.234   8.1596  49.2866  -60.2846
 TL7  H14  H  HCH3  0   0.239   6.9844  48.2095  -59.5149
 TL7  H15  H  H     0   0.283   6.3388  45.3658  -64.3906
 TL7  H16  H  H     0   0.278   5.2201  46.7100  -64.4249
 TL7  H17  H  HCR6  0   0.280   6.0286  44.1531  -66.4281
 TL7  H18  H  HCR6  0   0.253   1.1393  44.3054  -65.6803
 TL7  H19  H  HCH1  0   0.221   8.7948  46.6366  -58.8916
 TL7  H20  H  HCH1  0   0.267   1.9114  42.0642  -60.8945
 TL7  H21  H  HCH2  0   0.244  -0.0095  42.5481  -62.2265
 TL7  H22  H  HCH2  0   0.226  -0.6369  43.7076  -61.0632
 TL7  H23  H  HCH2  0   0.243  -1.7754  41.4557  -60.8830
 TL7  H24  H  HCH2  0   0.226  -0.2295  40.7365  -60.4739
 TL7  H25  H  HCH2  0   0.244  -1.7809  42.8346  -58.9022
 TL7  H26  H  HCH2  0   0.249  -1.3912  41.2152  -58.3812
 TL7  H27  H  HCR6  0   0.277   5.0514  40.7770  -66.6995
 TL7  H28  H  HCR6  0   0.277   9.8173  41.3844  -67.0599
 TL7  H29  H  HCH2  0   0.277   9.4518  40.1451  -64.3788
 TL7  H30  H  HCH2  0   0.262   8.4552  38.7257  -64.7047
 TL7  H31  H  HCH2  0   0.246  12.7934  37.7978  -65.8251
 TL7  H32  H  HCH2  0   0.248  12.3944  39.1561  -66.8755
 TL7  H33  H  HCH2  0   0.242  13.8770  36.6174  -67.6451
 TL7  H34  H  HCH2  0   0.262  14.3683  38.2872  -67.7955
 TL7  H35  H  HCH2  0   0.264  13.6620  37.4603  -70.0216
 TL7  H36  H  HCH2  0   0.251  12.5470  38.6827  -69.4571
 TL7  H37  H  HCH1  0   0.274  10.9375  37.1982  -69.9603
 TL7  H38  H  HCH2  0   0.282  10.1764  35.9124  -68.0936
 TL7  H39  H  HCH2  0   0.262  11.8101  35.5399  -67.5746
 TL7  H40  H  HCR6  0   0.263  14.2847  32.8889  -73.0185
 TL7  H41  H  HCR6  0   0.272  16.3207  31.5596  -73.3406
 TL7  H42  H  HCR6  0   0.282  17.0736  31.7123  -69.1158
 TL7  H43  H  HCR6  0   0.259  15.0345  33.0201  -68.8071
 TL7  H44  H  HCR6  0   0.297  17.5403  28.6773  -69.9781
 TL7  H45  H  HCR6  0   0.292  19.1463  27.8612  -68.2741
 TL7  H46  H  HCR6  0   0.310  21.7723  31.1285  -69.2055
 TL7  H47  H  HCH3  0   0.241   6.0090  42.8443  -63.4212
 TL7  H48  H  HCH3  0   0.229   7.4244  43.3791  -64.3388
 TL7  H49  H  HCH3  0   0.242   7.4353  41.8234  -63.5247
 TL7  H50  H  HCH3  0   0.233   9.7085  43.8668  -61.4109
 TL7  H51  H  HCH3  0   0.234   9.5824  42.4869  -62.4963
 TL7  H52  H  HCH3  0   0.225   9.5404  44.1216  -63.1522
 TL7  H53  H  HCH3  0   0.225   7.6825  43.0503  -60.0278
 TL7  H54  H  HCH3  0   0.231   6.2399  42.4846  -60.8761
 TL7  H55  H  HCH3  0   0.228   7.7687  41.6401  -61.0702
 TL7  H56  H  HCH3  0   0.236  12.3154  47.1773  -59.5332
 TL7  H57  H  HCH3  0   0.196  11.1537  46.0605  -58.8013
 TL7  H58  H  HCH3  0   0.225  11.3070  46.1701  -60.5571
 TL7  H59  H  HNH1  0   0.398   1.6734  44.9971  -60.8698
 TL7  H60  H  HNH1  0   0.398   7.5116  45.3765  -59.9936
 TL7  H61  H  HNH2  0   0.398  11.6416  30.5238  -72.4683
 TL7  H62  H  HNH2  0   0.408  12.8560  31.1454  -71.4247
 TL7  H65  H  HNH1  0   0.352  10.4782  48.4514  -58.9221
 TL7  N78  N  NH2   0  -0.859   9.9113  34.9730  -70.9929
 TL7  C4   C  C     0   0.547   8.6385  46.7013  -61.0340
 TL7  C84  C  CH3   0  -0.527  11.3158  46.7563  -59.6363
 TL7  O5   O  O     0  -0.481   9.0387  47.1359  -62.1015
 TL7  H63  H  HNH2  0   0.398   9.6094  35.9337  -70.9534
 TL7  H64  H  HNH2  0   0.400   9.4872  34.4463  -71.7412

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
 TL7  O76  C75  double    1.232  0.020  1.232
 TL7  C62  C61  aromatic  1.381  0.020  1.381
 TL7  C62  C63  aromatic  1.391  0.020  1.391
 TL7  C61  C60  aromatic  1.397  0.020  1.397
 TL7  N77  C75  single    1.345  0.020  1.345
 TL7  C75  C57  single    1.463  0.020  1.463
 TL7  O66  C63  single    1.363  0.020  1.363
 TL7  O66  C67  single    1.364  0.020  1.364
 TL7  C63  C64  aromatic  1.388  0.020  1.388
 TL7  C57  C58  aromatic  1.421  0.020  1.421
 TL7  C57  C56  aromatic  1.398  0.020  1.398
 TL7  C67  C68  aromatic  1.386  0.020  1.386
 TL7  C67  C72  aromatic  1.388  0.020  1.388
 TL7  C60  C58  single    1.471  0.020  1.471
 TL7  C60  C65  aromatic  1.391  0.020  1.391
 TL7  N78  C56  single    1.357  0.020  1.357
 TL7  F73  C72  single    1.334  0.020  1.334
 TL7  C58  N59  aromatic  1.312  0.020  1.312
 TL7  C68  C69  aromatic  1.387  0.020  1.387
 TL7  C56  N55  aromatic  1.345  0.020  1.345
 TL7  C72  C71  aromatic  1.380  0.020  1.380
 TL7  C64  C65  aromatic  1.390  0.020  1.390
 TL7  C69  C70  aromatic  1.381  0.020  1.381
 TL7  N59  N55  aromatic  1.351  0.020  1.351
 TL7  N55  C52  single    1.452  0.020  1.452
 TL7  C71  C70  aromatic  1.383  0.020  1.383
 TL7  C70  F74  single    1.338  0.020  1.338
 TL7  C51  C52  single    1.538  0.020  1.538
 TL7  C51  C50  single    1.521  0.020  1.521
 TL7  C52  C54  single    1.535  0.020  1.535
 TL7  C37  O36  single    1.406  0.020  1.406
 TL7  C37  C38  single    1.506  0.020  1.506
 TL7  O36  C15  single    1.355  0.020  1.355
 TL7  C50  C49  single    1.526  0.020  1.526
 TL7  N43  C38  aromatic  1.327  0.020  1.327
 TL7  N43  C42  aromatic  1.322  0.020  1.322
 TL7  C38  C39  aromatic  1.390  0.020  1.390
 TL7  C54  N48  single    1.445  0.020  1.445
 TL7  C42  C41  aromatic  1.393  0.020  1.393
 TL7  C15  C16  aromatic  1.394  0.020  1.394
 TL7  C15  C14  aromatic  1.393  0.020  1.393
 TL7  C49  N48  single    1.464  0.020  1.464
 TL7  N48  C46  single    1.347  0.020  1.347
 TL7  C39  N40  aromatic  1.326  0.020  1.326
 TL7  C16  C17  aromatic  1.385  0.020  1.385
 TL7  C14  C13  aromatic  1.388  0.020  1.388
 TL7  O47  C46  double    1.214  0.020  1.214
 TL7  C46  O45  single    1.344  0.020  1.344
 TL7  C41  N40  aromatic  1.324  0.020  1.324
 TL7  C41  C44  single    1.502  0.020  1.502
 TL7  C17  C18  aromatic  1.388  0.020  1.388
 TL7  O45  C44  single    1.420  0.020  1.420
 TL7  C13  C18  aromatic  1.388  0.020  1.388
 TL7  C13  C12  single    1.499  0.020  1.499
 TL7  C18  C19  single    1.495  0.020  1.495
 TL7  C12  N11  single    1.461  0.020  1.461
 TL7  C19  C20  single    1.536  0.020  1.536
 TL7  C80  C79  single    1.529  0.020  1.529
 TL7  N11  C20  single    1.455  0.020  1.455
 TL7  N11  C9   single    1.348  0.020  1.348
 TL7  O5   C4   double    1.220  0.020  1.220
 TL7  C20  C22  single    1.530  0.020  1.530
 TL7  C81  C79  single    1.530  0.020  1.530
 TL7  C7   C79  single    1.559  0.020  1.559
 TL7  C7   C9   single    1.531  0.020  1.531
 TL7  C7   N6   single    1.442  0.020  1.442
 TL7  C79  C82  single    1.530  0.020  1.530
 TL7  O23  C22  double    1.220  0.020  1.220
 TL7  C9   O10  double    1.226  0.020  1.226
 TL7  C22  N24  single    1.342  0.020  1.342
 TL7  C4   N6   single    1.346  0.020  1.346
 TL7  C4   C2   single    1.529  0.020  1.529
 TL7  C27  C28  single    1.519  0.020  1.519
 TL7  C27  C25  single    1.525  0.020  1.525
 TL7  C84  N83  single    1.448  0.020  1.448
 TL7  N24  C25  single    1.447  0.020  1.447
 TL7  N83  C2   single    1.443  0.020  1.443
 TL7  C28  C29  single    1.521  0.020  1.521
 TL7  C2   C1   single    1.527  0.020  1.527
 TL7  C25  C31  single    1.519  0.020  1.519
 TL7  C29  C30  single    1.508  0.020  1.508
 TL7  C31  C30  aromatic  1.398  0.020  1.398
 TL7  C31  C32  aromatic  1.396  0.020  1.396
 TL7  C30  C35  aromatic  1.396  0.020  1.396
 TL7  C32  C33  aromatic  1.385  0.020  1.385
 TL7  C35  C34  aromatic  1.384  0.020  1.384
 TL7  C33  C34  aromatic  1.390  0.020  1.390
 TL7  C35  H1   single    0.930  0.020  1.080
 TL7  C33  H2   single    0.930  0.020  1.080
 TL7  C37  H3   single    0.970  0.020  1.090
 TL7  C37  H4   single    0.970  0.020  1.090
 TL7  C34  H5   single    0.930  0.020  1.080
 TL7  C32  H6   single    0.930  0.020  1.080
 TL7  C7   H7   single    0.970  0.020  1.090
 TL7  C20  H8   single    0.970  0.020  1.090
 TL7  C16  H9   single    0.930  0.020  1.080
 TL7  C19  H10  single    0.970  0.020  1.090
 TL7  C19  H11  single    0.970  0.020  1.090
 TL7  C1   H12  single    0.970  0.020  1.090
 TL7  C1   H13  single    0.970  0.020  1.090
 TL7  C1   H14  single    0.970  0.020  1.090
 TL7  C12  H15  single    0.970  0.020  1.090
 TL7  C12  H16  single    0.970  0.020  1.090
 TL7  C14  H17  single    0.930  0.020  1.080
 TL7  C17  H18  single    0.930  0.020  1.080
 TL7  C2   H19  single    0.970  0.020  1.090
 TL7  C25  H20  single    0.970  0.020  1.090
 TL7  C27  H21  single    0.970  0.020  1.090
 TL7  C27  H22  single    0.970  0.020  1.090
 TL7  C28  H23  single    0.970  0.020  1.090
 TL7  C28  H24  single    0.970  0.020  1.090
 TL7  C29  H25  single    0.970  0.020  1.090
 TL7  C29  H26  single    0.970  0.020  1.090
 TL7  C39  H27  single    0.930  0.020  1.080
 TL7  C42  H28  single    0.930  0.020  1.080
 TL7  C44  H29  single    0.970  0.020  1.090
 TL7  C44  H30  single    0.970  0.020  1.090
 TL7  C49  H31  single    0.970  0.020  1.090
 TL7  C49  H32  single    0.970  0.020  1.090
 TL7  C50  H33  single    0.970  0.020  1.090
 TL7  C50  H34  single    0.970  0.020  1.090
 TL7  C51  H35  single    0.970  0.020  1.090
 TL7  C51  H36  single    0.970  0.020  1.090
 TL7  C52  H37  single    0.970  0.020  1.090
 TL7  C54  H38  single    0.970  0.020  1.090
 TL7  C54  H39  single    0.970  0.020  1.090
 TL7  C61  H40  single    0.930  0.020  1.080
 TL7  C62  H41  single    0.930  0.020  1.080
 TL7  C64  H42  single    0.930  0.020  1.080
 TL7  C65  H43  single    0.930  0.020  1.080
 TL7  C68  H44  single    0.930  0.020  1.080
 TL7  C69  H45  single    0.930  0.020  1.080
 TL7  C71  H46  single    0.930  0.020  1.080
 TL7  C80  H47  single    0.970  0.020  1.090
 TL7  C80  H48  single    0.970  0.020  1.090
 TL7  C80  H49  single    0.970  0.020  1.090
 TL7  C81  H50  single    0.970  0.020  1.090
 TL7  C81  H51  single    0.970  0.020  1.090
 TL7  C81  H52  single    0.970  0.020  1.090
 TL7  C82  H53  single    0.970  0.020  1.090
 TL7  C82  H54  single    0.970  0.020  1.090
 TL7  C82  H55  single    0.970  0.020  1.090
 TL7  C84  H56  single    0.970  0.020  1.090
 TL7  C84  H57  single    0.970  0.020  1.090
 TL7  C84  H58  single    0.970  0.020  1.090
 TL7  N24  H59  single    0.860  0.020  1.020
 TL7  N6   H60  single    0.860  0.020  1.020
 TL7  N77  H61  single    0.860  0.020  1.020
 TL7  N77  H62  single    0.860  0.020  1.020
 TL7  N78  H63  single    0.890  0.020  1.040
 TL7  N78  H64  single    0.890  0.020  1.040
 TL7  N83  H65  single    0.890  0.020  1.040

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
 TL7  H1   C35  C30  118.87  3.000
 TL7  H1   C35  C34  119.62  3.000
 TL7  C30  C35  C34  121.51  3.000
 TL7  H2   C33  C32  119.98  3.000
 TL7  H2   C33  C34  120.41  3.000
 TL7  C32  C33  C34  119.61  3.000
 TL7  H4   C37  H3   106.75  3.000
 TL7  H4   C37  O36  112.13  3.000
 TL7  H3   C37  O36  105.61  3.000
 TL7  H4   C37  C38  109.29  3.000
 TL7  H3   C37  C38  108.89  3.000
 TL7  O36  C37  C38  113.82  3.000
 TL7  H5   C34  C33  120.43  3.000
 TL7  H5   C34  C35  120.11  3.000
 TL7  C33  C34  C35  119.47  3.000
 TL7  H6   C32  C31  119.51  3.000
 TL7  H6   C32  C33  119.26  3.000
 TL7  C31  C32  C33  121.24  3.000
 TL7  H7   C7   N6   105.93  3.000
 TL7  H7   C7   C79  107.17  3.000
 TL7  N6   C7   C79  112.29  3.000
 TL7  H7   C7   C9   111.56  3.000
 TL7  N6   C7   C9   106.67  3.000
 TL7  C79  C7   C9   113.05  3.000
 TL7  O10  C9   N11  120.31  3.000
 TL7  O10  C9   C7   118.73  3.000
 TL7  N11  C9   C7   120.96  3.000
 TL7  C14  C13  C12  122.62  3.000
 TL7  C12  C13  C18  116.04  3.000
 TL7  C14  C13  C18  121.34  3.000
 TL7  H8   C20  N11  109.49  3.000
 TL7  H8   C20  C22  109.39  3.000
 TL7  N11  C20  C22  109.96  3.000
 TL7  H8   C20  C19  108.16  3.000
 TL7  C22  C20  C19  108.85  3.000
 TL7  N11  C20  C19  110.95  3.000
 TL7  C17  C18  C19  125.12  3.000
 TL7  C19  C18  C13  115.85  3.000
 TL7  C17  C18  C13  119.02  3.000
 TL7  H9   C16  C17  120.37  3.000
 TL7  H9   C16  C15  119.44  3.000
 TL7  C17  C16  C15  120.19  3.000
 TL7  H11  C19  H10  106.28  3.000
 TL7  H11  C19  C18  112.00  3.000
 TL7  H10  C19  C18  110.13  3.000
 TL7  H11  C19  C20  109.25  3.000
 TL7  H10  C19  C20  108.25  3.000
 TL7  C18  C19  C20  110.78  3.000
 TL7  H14  C1   H13  108.62  3.000
 TL7  H14  C1   H12  107.72  3.000
 TL7  H13  C1   H12  108.35  3.000
 TL7  H14  C1   C2   111.08  3.000
 TL7  H13  C1   C2   110.75  3.000
 TL7  H12  C1   C2   110.22  3.000
 TL7  H16  C12  H15  106.71  3.000
 TL7  H16  C12  N11  109.15  3.000
 TL7  H15  C12  N11  110.55  3.000
 TL7  H16  C12  C13  109.78  3.000
 TL7  H15  C12  C13  110.25  3.000
 TL7  N11  C12  C13  110.32  3.000
 TL7  H17  C14  C15  122.07  3.000
 TL7  H17  C14  C13  118.75  3.000
 TL7  C15  C14  C13  119.18  3.000
 TL7  O36  C15  C14  124.43  3.000
 TL7  C14  C15  C16  119.81  3.000
 TL7  O36  C15  C16  115.75  3.000
 TL7  H18  C17  C16  119.51  3.000
 TL7  H18  C17  C18  120.05  3.000
 TL7  C16  C17  C18  120.44  3.000
 TL7  H19  C2   N83  111.83  3.000
 TL7  H19  C2   C1   108.09  3.000
 TL7  N83  C2   C1   110.30  3.000
 TL7  H19  C2   C4   108.35  3.000
 TL7  C1   C2   C4   108.03  3.000
 TL7  N83  C2   C4   110.13  3.000
 TL7  O23  C22  N24  124.08  3.000
 TL7  N24  C22  C20  113.77  3.000
 TL7  O23  C22  C20  122.07  3.000
 TL7  H20  C25  N24  106.30  3.000
 TL7  H20  C25  C31  107.76  3.000
 TL7  N24  C25  C31  110.77  3.000
 TL7  H20  C25  C27  107.76  3.000
 TL7  C31  C25  C27  112.60  3.000
 TL7  N24  C25  C27  111.35  3.000
 TL7  H22  C27  H21  107.00  3.000
 TL7  H22  C27  C28  109.75  3.000
 TL7  H21  C27  C28  111.27  3.000
 TL7  H22  C27  C25  109.88  3.000
 TL7  H21  C27  C25  108.82  3.000
 TL7  C28  C27  C25  110.07  3.000
 TL7  H24  C28  H23  106.70  3.000
 TL7  H24  C28  C29  109.91  3.000
 TL7  H23  C28  C29  110.02  3.000
 TL7  H24  C28  C27  109.57  3.000
 TL7  H23  C28  C27  110.65  3.000
 TL7  C29  C28  C27  109.93  3.000
 TL7  H26  C29  H25  105.83  3.000
 TL7  H26  C29  C30  109.34  3.000
 TL7  H25  C29  C30  108.78  3.000
 TL7  H26  C29  C28  110.65  3.000
 TL7  H25  C29  C28  109.21  3.000
 TL7  C30  C29  C28  112.78  3.000
 TL7  C31  C30  C29  121.88  3.000
 TL7  C31  C30  C35  118.91  3.000
 TL7  C29  C30  C35  119.21  3.000
 TL7  C30  C31  C25  121.30  3.000
 TL7  C30  C31  C32  119.27  3.000
 TL7  C25  C31  C32  119.40  3.000
 TL7  N43  C38  C39  120.51  3.000
 TL7  C39  C38  C37  123.57  3.000
 TL7  N43  C38  C37  115.90  3.000
 TL7  H27  C39  N40  116.72  3.000
 TL7  H27  C39  C38  121.72  3.000
 TL7  N40  C39  C38  121.56  3.000
 TL7  N40  C41  C44  117.67  3.000
 TL7  C44  C41  C42  121.84  3.000
 TL7  N40  C41  C42  120.41  3.000
 TL7  H28  C42  N43  117.04  3.000
 TL7  H28  C42  C41  121.24  3.000
 TL7  N43  C42  C41  121.72  3.000
 TL7  H30  C44  H29  107.91  3.000
 TL7  H30  C44  O45  111.86  3.000
 TL7  H29  C44  O45  104.78  3.000
 TL7  H30  C44  C41  109.44  3.000
 TL7  H29  C44  C41  109.67  3.000
 TL7  O45  C44  C41  112.97  3.000
 TL7  O47  C46  O45  122.79  3.000
 TL7  O45  C46  N48  111.44  3.000
 TL7  O47  C46  N48  125.77  3.000
 TL7  H32  C49  H31  107.67  3.000
 TL7  H32  C49  N48  109.20  3.000
 TL7  H31  C49  N48  110.91  3.000
 TL7  H32  C49  C50  108.52  3.000
 TL7  H31  C49  C50  110.64  3.000
 TL7  N48  C49  C50  109.83  3.000
 TL7  H34  C50  H33  106.34  3.000
 TL7  H34  C50  C51  110.41  3.000
 TL7  H33  C50  C51  110.37  3.000
 TL7  H34  C50  C49  108.17  3.000
 TL7  H33  C50  C49  111.31  3.000
 TL7  C51  C50  C49  110.15  3.000
 TL7  H36  C51  H35  106.55  3.000
 TL7  H36  C51  C52  108.36  3.000
 TL7  H35  C51  C52  110.47  3.000
 TL7  H36  C51  C50  108.90  3.000
 TL7  H35  C51  C50  111.24  3.000
 TL7  C52  C51  C50  111.15  3.000
 TL7  H37  C52  N55  107.10  3.000
 TL7  H37  C52  C54  108.83  3.000
 TL7  N55  C52  C54  109.14  3.000
 TL7  H37  C52  C51  108.13  3.000
 TL7  C54  C52  C51  110.61  3.000
 TL7  N55  C52  C51  112.88  3.000
 TL7  H39  C54  H38  107.11  3.000
 TL7  H39  C54  N48  109.69  3.000
 TL7  H38  C54  N48  109.93  3.000
 TL7  H39  C54  C52  109.35  3.000
 TL7  H38  C54  C52  110.65  3.000
 TL7  N48  C54  C52  110.06  3.000
 TL7  N78  C56  N55  123.79  3.000
 TL7  N55  C56  C57  106.56  3.000
 TL7  N78  C56  C57  129.47  3.000
 TL7  C75  C57  C58  133.23  3.000
 TL7  C58  C57  C56  103.94  3.000
 TL7  C75  C57  C56  122.75  3.000
 TL7  N59  C58  C60  120.04  3.000
 TL7  N59  C58  C57  111.27  3.000
 TL7  C60  C58  C57  128.60  3.000
 TL7  C65  C60  C61  118.15  3.000
 TL7  C65  C60  C58  121.58  3.000
 TL7  C61  C60  C58  120.25  3.000
 TL7  H40  C61  C62  118.96  3.000
 TL7  H40  C61  C60  119.86  3.000
 TL7  C62  C61  C60  121.18  3.000
 TL7  H41  C62  C63  119.87  3.000
 TL7  H41  C62  C61  120.39  3.000
 TL7  C63  C62  C61  119.74  3.000
 TL7  O66  C63  C64  124.38  3.000
 TL7  C64  C63  C62  120.20  3.000
 TL7  O66  C63  C62  115.42  3.000
 TL7  H42  C64  C65  119.29  3.000
 TL7  H42  C64  C63  121.40  3.000
 TL7  C65  C64  C63  119.31  3.000
 TL7  H43  C65  C64  118.87  3.000
 TL7  H43  C65  C60  119.73  3.000
 TL7  C64  C65  C60  121.39  3.000
 TL7  O66  C67  C72  119.19  3.000
 TL7  C72  C67  C68  118.97  3.000
 TL7  O66  C67  C68  121.73  3.000
 TL7  H44  C68  C69  119.95  3.000
 TL7  H44  C68  C67  119.45  3.000
 TL7  C69  C68  C67  120.60  3.000
 TL7  H45  C69  C70  120.70  3.000
 TL7  H45  C69  C68  120.72  3.000
 TL7  C70  C69  C68  118.58  3.000
 TL7  F74  C70  C71  118.46  3.000
 TL7  F74  C70  C69  119.13  3.000
 TL7  C71  C70  C69  122.41  3.000
 TL7  H46  C71  C72  120.87  3.000
 TL7  H46  C71  C70  121.49  3.000
 TL7  C72  C71  C70  117.64  3.000
 TL7  F73  C72  C71  119.42  3.000
 TL7  C71  C72  C67  121.80  3.000
 TL7  F73  C72  C67  118.78  3.000
 TL7  O76  C75  N77  121.32  3.000
 TL7  N77  C75  C57  117.84  3.000
 TL7  O76  C75  C57  120.84  3.000
 TL7  C82  C79  C81  108.91  3.000
 TL7  C82  C79  C80  108.98  3.000
 TL7  C81  C79  C80  108.46  3.000
 TL7  C82  C79  C7   112.44  3.000
 TL7  C81  C79  C7   107.98  3.000
 TL7  C80  C79  C7   109.97  3.000
 TL7  H49  C80  H48  107.02  3.000
 TL7  H49  C80  H47  107.29  3.000
 TL7  H48  C80  H47  108.32  3.000
 TL7  H49  C80  C79  109.65  3.000
 TL7  H48  C80  C79  111.73  3.000
 TL7  H47  C80  C79  112.58  3.000
 TL7  H52  C81  H51  107.57  3.000
 TL7  H52  C81  H50  108.19  3.000
 TL7  H51  C81  H50  107.50  3.000
 TL7  H52  C81  C79  111.65  3.000
 TL7  H51  C81  C79  109.74  3.000
 TL7  H50  C81  C79  112.01  3.000
 TL7  H55  C82  H54  107.36  3.000
 TL7  H55  C82  H53  107.08  3.000
 TL7  H54  C82  H53  108.19  3.000
 TL7  H55  C82  C79  109.18  3.000
 TL7  H54  C82  C79  112.51  3.000
 TL7  H53  C82  C79  112.26  3.000
 TL7  C12  N11  C20  118.13  3.000
 TL7  C20  N11  C9   115.75  3.000
 TL7  C12  N11  C9   126.07  3.000
 TL7  H59  N24  C25  117.00  3.000
 TL7  H59  N24  C22  118.51  3.000
 TL7  C25  N24  C22  124.49  3.000
 TL7  C41  N40  C39  117.95  3.000
 TL7  C42  N43  C38  117.84  3.000
 TL7  C54  N48  C49  116.50  3.000
 TL7  C49  N48  C46  123.38  3.000
 TL7  C54  N48  C46  120.10  3.000
 TL7  N59  N55  C56  112.24  3.000
 TL7  N59  N55  C52  120.69  3.000
 TL7  C56  N55  C52  126.82  3.000
 TL7  N55  N59  C58  105.98  3.000
 TL7  H60  N6   C7   117.13  3.000
 TL7  H60  N6   C4   118.08  3.000
 TL7  C7   N6   C4   124.07  3.000
 TL7  H62  N77  H61  117.26  3.000
 TL7  H62  N77  C75  122.56  3.000
 TL7  H61  N77  C75  119.22  3.000
 TL7  H65  N83  C84  109.19  3.000
 TL7  H65  N83  C2   108.59  3.000
 TL7  C84  N83  C2   113.51  3.000
 TL7  C15  O36  C37  119.42  3.000
 TL7  C46  O45  C44  116.58  3.000
 TL7  C67  O66  C63  120.43  3.000
 TL7  H64  N78  H63  113.64  3.000
 TL7  H64  N78  C56  113.35  3.000
 TL7  H63  N78  C56  118.13  3.000
 TL7  O5   C4   N6   123.83  3.000
 TL7  N6   C4   C2   113.71  3.000
 TL7  O5   C4   C2   122.42  3.000
 TL7  H58  C84  H57  107.45  3.000
 TL7  H58  C84  H56  107.14  3.000
 TL7  H57  C84  H56  107.94  3.000
 TL7  H58  C84  N83  110.51  3.000
 TL7  H57  C84  N83  114.00  3.000
 TL7  H56  C84  N83  109.54  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
 TL7  CONST_01  C32  C31  C30  C35     0.00   0.0  0
 TL7  CONST_02  C32  C33  C34  C35     0.00   0.0  0
 TL7  CONST_03  C30  C31  C32  C33     0.00   0.0  0
 TL7  CONST_04  C30  C35  C34  C33     0.00   0.0  0
 TL7  CONST_05  C31  C30  C35  C34     0.00   0.0  0
 TL7  CONST_06  C31  C32  C33  C34     0.00   0.0  0
 TL7  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 TL7  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 TL7  CONST_09  C15  C16  C17  C18     0.00   0.0  0
 TL7  CONST_10  C15  C14  C13  C18     0.00   0.0  0
 TL7  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 TL7  CONST_12  C17  C18  C13  C14     0.00   0.0  0
 TL7  CONST_13  C41  C42  N43  C38     0.00   0.0  0
 TL7  CONST_14  C41  N40  C39  C38     0.00   0.0  0
 TL7  CONST_15  C42  N43  C38  C39     0.00   0.0  0
 TL7  CONST_16  C42  C41  N40  C39     0.00   0.0  0
 TL7  CONST_17  C60  C58  C57  C56   180.00   0.0  0
 TL7  CONST_18  N59  C58  C57  C56     0.00   0.0  0
 TL7  CONST_19  C58  N59  N55  C56     0.00   0.0  0
 TL7  CONST_22  N55  N59  C58  C57     0.00   0.0  0
 TL7  CONST_23  N59  N55  C56  C57     0.00   0.0  0
 TL7  CONST_24  N55  C56  C57  C58     0.00   0.0  0
 TL7  CONST_25  C62  C61  C60  C58   180.00   0.0  0
 TL7  CONST_26  C64  C65  C60  C58   180.00   0.0  0
 TL7  CONST_27  C63  C62  C61  C60     0.00   0.0  0
 TL7  CONST_28  N55  N59  C58  C60   180.00   0.0  0
 TL7  CONST_29  C63  C64  C65  C60     0.00   0.0  0
 TL7  CONST_30  C64  C63  C62  C61     0.00   0.0  0
 TL7  CONST_32  C64  C65  C60  C61     0.00   0.0  0
 TL7  CONST_33  C65  C60  C61  C62     0.00   0.0  0
 TL7  CONST_34  C65  C64  C63  C62     0.00   0.0  0
 TL7  CONST_36  C70  C69  C68  C67     0.00   0.0  0
 TL7  CONST_37  C70  C71  C72  C67     0.00   0.0  0
 TL7  CONST_38  C71  C72  C67  C68     0.00   0.0  0
 TL7  CONST_39  C71  C70  C69  C68     0.00   0.0  0
 TL7  CONST_40  C72  C67  C68  C69     0.00   0.0  0
 TL7  CONST_41  C72  C71  C70  C69     0.00   0.0  0
 TL7  CONST_42  N43  C38  C39  N40     0.00   0.0  0
 TL7  CONST_43  N43  C42  C41  N40     0.00   0.0  0
 TL7  CONST_44  C57  C56  N55  C52   180.00   0.0  0
 TL7  CONST_45  C58  N59  N55  C52   180.00   0.0  0
 TL7  CONST_46  C42  N43  C38  C37   180.00   0.0  0
 TL7  CONST_47  N40  C39  C38  C37   180.00   0.0  0
 TL7  CONST_48  O36  C15  C14  C13   180.00   0.0  0
 TL7  CONST_49  O36  C15  C16  C17   180.00   0.0  0
 TL7  CONST_50  C44  C41  N40  C39   180.00   0.0  0
 TL7  CONST_51  N43  C42  C41  C44   180.00   0.0  0
 TL7  CONST_52  N78  C56  N55  C52     0.00   0.0  0
 TL7  CONST_53  N78  C56  C57  C58   180.00   0.0  0
 TL7  CONST_54  C75  C57  C58  C60     0.00   0.0  0
 TL7  CONST_55  O66  C63  C62  C61   180.00   0.0  0
 TL7  CONST_56  O66  C63  C64  C65   180.00   0.0  0
 TL7  CONST_57  F73  C72  C67  C68   180.00   0.0  0
 TL7  CONST_58  F74  C70  C69  C68   180.00   0.0  0
 TL7  CONST_59  O66  C67  C68  C69   180.00   0.0  0
 TL7  CONST_60  F73  C72  C71  C70   180.00   0.0  0
 TL7  CONST_61  O66  C67  C72  C71   180.00   0.0  0
 TL7  CONST_62  F74  C70  C71  C72   180.00   0.0  0
 TL7  CONST_63  N59  C58  C57  C75   180.00   0.0  0
 TL7  CONST_64  N55  C56  C57  C75   180.00   0.0  0
 TL7  CONST_65  N78  C56  N55  N59   180.00   0.0  0
 TL7  CONST_66  H2   C33  C34  C35   180.00   0.0  0
 TL7  CONST_67  H1   C35  C34  C33   180.00   0.0  0
 TL7  CONST_68  H6   C32  C33  C34   180.00   0.0  0
 TL7  CONST_69  H5   C34  C33  C32   180.00   0.0  0
 TL7  CONST_70  H18  C17  C18  C13   180.00   0.0  0
 TL7  CONST_71  H9   C16  C17  C18   180.00   0.0  0
 TL7  CONST_72  H17  C14  C13  C18   180.00   0.0  0
 TL7  CONST_73  H28  C42  N43  C38   180.00   0.0  0
 TL7  CONST_74  H27  C39  N40  C41   180.00   0.0  0
 TL7  CONST_75  H40  C61  C60  C58     0.00   0.0  0
 TL7  CONST_76  H43  C65  C60  C58     0.00   0.0  0
 TL7  CONST_77  H41  C62  C61  C60   180.00   0.0  0
 TL7  CONST_78  H42  C64  C65  C60   180.00   0.0  0
 TL7  CONST_79  H45  C69  C68  C67   180.00   0.0  0
 TL7  CONST_80  H46  C71  C72  C67   180.00   0.0  0
 TL7  CONST_81  H44  C68  C69  C70   180.00   0.0  0
 TL7  CONST_82  C12  N11  C9   C7      0.00   0.0  0
 TL7  CONST_83  C20  N11  C9   C7    180.00   0.0  0
 TL7  CONST_84  O10  C9   N11  C20     0.00   0.0  0
 TL7  CONST_85  C25  N24  C22  C20   180.00   0.0  0
 TL7  CONST_86  O10  C9   N11  C12   180.00   0.0  0
 TL7  CONST_89  O23  C22  N24  C25     0.00   0.0  0
 TL7  CONST_90  H59  N24  C22  C20     0.00   0.0  0
 TL7  CONST_91  H61  N77  C75  C57   180.00   0.0  0
 TL7  CONST_92  H62  N77  C75  C57     0.00   0.0  0
 TL7  CONST_93  O5   C4   N6   C7      0.00   0.0  0
 TL7  CONST_94  C2   C4   N6   C7    180.00   0.0  0
 TL7  CONST_95  H60  N6   C4   C2      0.00   0.0  0
 TL7  Var_01    C28  C29  C30  C35  -162.90  30.0  1
 TL7  Var_02    C20  C19  C18  C13   -48.38  30.0  1
 TL7  Var_03    C20  N11  C12  C13   -46.04  30.0  1
 TL7  Var_04    N11  C12  C13  C18    46.59  30.0  1
 TL7  Var_05    C29  C28  C27  C25    64.64  30.0  1
 TL7  Var_06    C30  C29  C28  C27   -48.36  30.0  1
 TL7  Var_07    C52  C51  C50  C49   -62.70  30.0  1
 TL7  Var_08    C52  C54  N48  C49   -63.45  30.0  1
 TL7  Var_09    C54  N48  C49  C50    19.39  30.0  1
 TL7  Var_10    N48  C49  C50  C51    42.61  30.0  1
 TL7  Var_11    C68  C67  O66  C63    83.48  30.0  2
 TL7  Var_12    C16  C15  O36  C37   176.75  30.0  2
 TL7  Var_13    C38  C37  O36  C15    75.22  30.0  2
 TL7  Var_14    O36  C37  C38  C39    15.73  30.0  2
 TL7  Var_15    O45  C44  C41  C42   -44.72  30.0  2
 TL7  Var_16    O47  C46  N48  C49   178.56  30.0  2
 TL7  Var_17    O76  C75  C57  C56    17.96  30.0  2
 TL7  Var_18    N48  C46  O45  C44  -177.28  30.0  1
 TL7  Var_19    H47  C80  C79  C7    -60.18  30.0  3
 TL7  Var_20    H50  C81  C79  C7     65.27  30.0  3
 TL7  Var_21    H53  C82  C79  C7    -55.53  30.0  3
 TL7  Var_22    H56  C84  N83  C2   -173.67  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
 TL7  chir_01  C7   C79  C9   N6   negativ
 TL7  chir_02  C20  N11  C22  C19  positiv
 TL7  chir_03  C2   N83  C4   C1   positiv
 TL7  chir_04  C25  N24  C27  C31  positiv
 TL7  chir_05  C52  N55  C51  C54  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TL7  plan-1   C52  0.020
 TL7  plan-1   C56  0.020
 TL7  plan-1   C57  0.020
 TL7  plan-1   C58  0.020
 TL7  plan-1   C60  0.020
 TL7  plan-1   C75  0.020
 TL7  plan-1   N55  0.020
 TL7  plan-1   N59  0.020
 TL7  plan-1   N78  0.020
 TL7  plan-2   C7   0.020
 TL7  plan-2   C2   0.020
 TL7  plan-2   N6   0.020
 TL7  plan-2   H60  0.020
 TL7  plan-2   C4   0.020
 TL7  plan-2   O5   0.020
 TL7  plan-3   C56  0.020
 TL7  plan-3   N78  0.020
 TL7  plan-3   H63  0.020
 TL7  plan-3   H64  0.020
 TL7  plan-4   C46  0.020
 TL7  plan-4   N48  0.020
 TL7  plan-4   O45  0.020
 TL7  plan-4   O47  0.020
 TL7  plan-5   C13  0.020
 TL7  plan-5   C18  0.020
 TL7  plan-5   C16  0.020
 TL7  plan-5   C19  0.020
 TL7  plan-5   C12  0.020
 TL7  plan-5   C14  0.020
 TL7  plan-5   C15  0.020
 TL7  plan-5   C17  0.020
 TL7  plan-5   O36  0.020
 TL7  plan-5   H9   0.020
 TL7  plan-5   H17  0.020
 TL7  plan-5   H18  0.020
 TL7  plan-6   C35  0.020
 TL7  plan-6   C33  0.020
 TL7  plan-6   C34  0.020
 TL7  plan-6   C32  0.020
 TL7  plan-6   C25  0.020
 TL7  plan-6   C29  0.020
 TL7  plan-6   C30  0.020
 TL7  plan-6   C31  0.020
 TL7  plan-6   H1   0.020
 TL7  plan-6   H2   0.020
 TL7  plan-6   H5   0.020
 TL7  plan-6   H6   0.020
 TL7  plan-7   C58  0.020
 TL7  plan-7   C60  0.020
 TL7  plan-7   C61  0.020
 TL7  plan-7   C62  0.020
 TL7  plan-7   C63  0.020
 TL7  plan-7   C64  0.020
 TL7  plan-7   C65  0.020
 TL7  plan-7   O66  0.020
 TL7  plan-7   H40  0.020
 TL7  plan-7   H41  0.020
 TL7  plan-7   H42  0.020
 TL7  plan-7   H43  0.020
 TL7  plan-8   C67  0.020
 TL7  plan-8   C68  0.020
 TL7  plan-8   C69  0.020
 TL7  plan-8   C70  0.020
 TL7  plan-8   C71  0.020
 TL7  plan-8   C72  0.020
 TL7  plan-8   F73  0.020
 TL7  plan-8   F74  0.020
 TL7  plan-8   O66  0.020
 TL7  plan-8   H44  0.020
 TL7  plan-8   H45  0.020
 TL7  plan-8   H46  0.020
 TL7  plan-9   C37  0.020
 TL7  plan-9   C38  0.020
 TL7  plan-9   C39  0.020
 TL7  plan-9   C41  0.020
 TL7  plan-9   C42  0.020
 TL7  plan-9   C44  0.020
 TL7  plan-9   N40  0.020
 TL7  plan-9   N43  0.020
 TL7  plan-9   H27  0.020
 TL7  plan-9   H28  0.020
 TL7  plan-10  C7   0.020
 TL7  plan-10  C9   0.020
 TL7  plan-10  C20  0.020
 TL7  plan-10  C12  0.020
 TL7  plan-10  N11  0.020
 TL7  plan-10  O10  0.020
 TL7  plan-11  C20  0.020
 TL7  plan-11  C22  0.020
 TL7  plan-11  C25  0.020
 TL7  plan-11  N24  0.020
 TL7  plan-11  O23  0.020
 TL7  plan-11  H59  0.020
 TL7  plan-12  C57  0.020
 TL7  plan-12  C75  0.020
 TL7  plan-12  N77  0.020
 TL7  plan-12  O76  0.020
 TL7  plan-12  H61  0.020
 TL7  plan-12  H62  0.020

