# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:28:04 2022
#   Inital geometry file: a 309 line input string
#   Ligand name: benzyl [(5S,8S,11S,12R,13R,14S,17S,20S)-11,14-dibenzyl-12,13-dihydroxy-5-methyl-3,6,9,16,19-pentaoxo-1-phenyl-8,17-di(propan-2-yl)-2-oxa-4,7,10,15,18-pentaazahenicosan-20-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)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
 3TL  3TL  "benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate"  peptide  130  66  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_3TL
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
 3TL  C31   C  C     0   0.766   10.3591  -0.0762  -0.7585
 3TL  O8    O  O     0  -0.523   10.5212  -1.0446  -1.4742
 3TL  O9    O  O2    0  -0.481   11.3135   0.8215  -0.4878
 3TL  CA    C  CH2   0  -0.239   12.5866   0.6247  -1.1142
 3TL  C     C  CR6   0   0.075   13.4521   1.7795  -0.7107
 3TL  C13   C  CR16  0  -0.295   14.3546   1.6562   0.3406
 3TL  C14   C  CR16  0  -0.242   15.1390   2.7353   0.7274
 3TL  C15   C  CR16  0  -0.261   15.0229   3.9503   0.0659
 3TL  C16   C  CR16  0  -0.243   14.1220   4.0825  -0.9840
 3TL  C17   C  CR16  0  -0.286   13.3420   3.0019  -1.3691
 3TL  N4    N  NH1   0  -0.663    9.2097   0.2494  -0.1441
 3TL  C18   C  CH1   0  -0.202    8.0441  -0.5970  -0.1937
 3TL  C19   C  C     0   0.559    6.8211   0.2684   0.0846
 3TL  O4    O  O     0  -0.492    6.8876   1.2482   0.8130
 3TL  C20   C  CH3   0  -0.649    8.0950  -1.7252   0.8397
 3TL  N2    N  NH1   0  -0.639    5.6870  -0.1733  -0.4710
 3TL  C10   C  CH1   0  -0.190    4.3896   0.3862  -0.1694
 3TL  C11   C  C     0   0.594    3.3933  -0.7704  -0.1721
 3TL  O2    O  O     0  -0.485    3.4799  -1.6797  -0.9816
 3TL  C12   C  CH1   0  -0.229    4.0028   1.5273  -1.1349
 3TL  CG2   C  CH3   0  -0.666    3.8307   1.0655  -2.5768
 3TL  CG1   C  CH3   0  -0.678    2.7670   2.2764  -0.6481
 3TL  C2    C  CH1   0   0.028    0.0791  -1.4209   0.6662
 3TL  O1    O  OH1   0  -0.648   -0.3335  -0.1993   1.2301
 3TL  C1    C  CH1   0  -0.114    1.5163  -1.7676   1.0812
 3TL  N1    N  NH1   0  -0.647    2.4480  -0.6999   0.7778
 3TL  C3    C  CH2   0  -0.544    1.6170  -2.1054   2.5751
 3TL  C4    C  CR6   0   0.157    3.0124  -2.5249   2.9438
 3TL  C5    C  CR16  0  -0.326    3.9057  -1.6318   3.5299
 3TL  C9    C  CR16  0  -0.303    3.4613  -3.8086   2.6404
 3TL  C6    C  CR16  0  -0.231    5.2168  -2.0052   3.7963
 3TL  C8    C  CR16  0  -0.240    4.7688  -4.1884   2.9081
 3TL  C7    C  CR16  0  -0.263    5.6530  -3.2851   3.4849
 3TL  N51   N  NH1   0  -0.649   -2.4777  -0.6746  -1.0027
 3TL  C51   C  CH1   0  -0.119   -1.5824  -1.7883  -1.2505
 3TL  C52   C  CH1   0   0.031   -0.1312  -1.4715  -0.8610
 3TL  O51   O  OH1   0  -0.650    0.3352  -0.3121  -1.5102
 3TL  C54   C  CR6   0   0.157   -3.1300  -2.5546  -3.0628
 3TL  C55   C  CR16  0  -0.330   -3.9568  -1.6461  -3.7182
 3TL  C59   C  CR16  0  -0.302   -3.6731  -3.7712  -2.6553
 3TL  C56   C  CR16  0  -0.232   -5.2956  -1.9363  -3.9489
 3TL  C58   C  CR16  0  -0.238   -5.0088  -4.0678  -2.8862
 3TL  C57   C  CR16  0  -0.262   -5.8270  -3.1477  -3.5301
 3TL  N52   N  NH1   0  -0.639   -5.6056   0.0275   0.4658
 3TL  C60   C  CH1   0  -0.190   -4.3501   0.5268  -0.0436
 3TL  C61   C  C     0   0.596   -3.3605  -0.6356   0.0087
 3TL  O52   O  O     0  -0.484   -3.3992  -1.4588   0.9084
 3TL  C62   C  CH1   0  -0.227   -3.8589   1.7776   0.7184
 3TL  CG6   C  CH3   0  -0.671   -3.5756   1.5100   2.1916
 3TL  CG5   C  CH3   0  -0.675   -2.6575   2.4169   0.0313
 3TL  N54   N  NH1   0  -0.663   -9.1553   0.3677   0.4424
 3TL  C68   C  CH1   0  -0.205   -7.9656  -0.4452   0.4803
 3TL  O54   O  O     0  -0.489   -6.9529   1.2828  -0.8458
 3TL  C70   C  CH3   0  -0.648   -8.0881  -1.6982  -0.3920
 3TL  O58   O  O     0  -0.522  -10.2863  -0.7837   2.0413
 3TL  O59   O  O2    0  -0.480  -11.2469   0.9083   0.9027
 3TL  CA5   C  CH2   0  -0.238  -12.4589   0.7306   1.6461
 3TL  C50   C  CR6   0   0.076  -13.4541   1.7042   1.0925
 3TL  C63   C  CR16  0  -0.290  -14.2534   1.3554   0.0073
 3TL  C64   C  CR16  0  -0.242  -15.1555   2.2655  -0.5258
 3TL  C65   C  CR16  0  -0.262  -15.2658   3.5370   0.0228
 3TL  C66   C  CR16  0  -0.242  -14.4728   3.8931   1.1059
 3TL  C67   C  CR16  0  -0.290  -13.5715   2.9798   1.6362
 3TL  HA1   H  HCH2  0   0.248   13.0250  -0.3210  -0.7891
 3TL  HA2   H  HCH2  0   0.247   12.4696   0.5890  -2.1993
 3TL  H13   H  HCR6  0   0.255   14.4489   0.7090   0.8588
 3TL  H14   H  HCR6  0   0.259   15.8404   2.6275   1.5445
 3TL  H15   H  HCR6  0   0.259   15.6358   4.7911   0.3643
 3TL  H16   H  HCR6  0   0.258   14.0302   5.0269  -1.5049
 3TL  H17   H  HCR6  0   0.255   12.6451   3.1070  -2.1924
 3TL  HN4   H  HNH1  0   0.398    9.1895   1.0337   0.4909
 3TL  H18   H  HCH1  0   0.278    7.9689  -1.0290  -1.1936
 3TL  H201  H  HCH3  0   0.240    7.2054  -2.3525   0.7854
 3TL  H202  H  HCH3  0   0.250    8.9644  -2.3575   0.6648
 3TL  H203  H  HCH3  0   0.234    8.1615  -1.3186   1.8491
 3TL  HN2   H  HNH1  0   0.405    5.7162  -0.9727  -1.0861
 3TL  H10   H  HCH1  0   0.273    4.4434   0.8140   0.8353
 3TL  H12   H  HCH1  0   0.245    4.8474   2.2227  -1.0948
 3TL  HG21  H  HCH3  0   0.230    2.9609   0.4174  -2.6881
 3TL  HG22  H  HCH3  0   0.231    3.6850   1.9293  -3.2263
 3TL  HG23  H  HCH3  0   0.227    4.7060   0.5285  -2.9442
 3TL  HG11  H  HCH3  0   0.232    2.8856   2.6341   0.3767
 3TL  HG12  H  HCH3  0   0.241    2.5780   3.1455  -1.2787
 3TL  HG13  H  HCH3  0   0.218    1.8764   1.6482  -0.6876
 3TL  H2    H  HCH1  0   0.247   -0.5623  -2.1916   1.1035
 3TL  HO1   H  HOH1  0   0.433    0.2807   0.4872   0.9471
 3TL  H1    H  HCH1  0   0.271    1.8278  -2.6462   0.5134
 3TL  HN1   H  HNH1  0   0.398    2.5405   0.0360   1.4607
 3TL  H31   H  HCH2  0   0.258    1.3037  -1.2428   3.1696
 3TL  H32   H  HCH2  0   0.265    0.9075  -2.9077   2.7897
 3TL  H5    H  HCR6  0   0.245    3.5756  -0.6302   3.7824
 3TL  H9    H  HCR6  0   0.245    2.7796  -4.5197   2.1865
 3TL  H6    H  HCR6  0   0.250    5.8966  -1.2942   4.2481
 3TL  H8    H  HCR6  0   0.252    5.0971  -5.1912   2.6659
 3TL  H7    H  HCR6  0   0.250    6.6742  -3.5772   3.6924
 3TL  HN51  H  HNH1  0   0.399   -2.6200  -0.0221  -1.7585
 3TL  H51   H  HCH1  0   0.272   -1.9178  -2.6245  -0.6331
 3TL  H52   H  HCH1  0   0.244    0.4748  -2.2995  -1.2417
 3TL  HO51  H  HOH1  0   0.438   -0.3012   0.3970  -1.3637
 3TL  H531  H  HCH2  0   0.259   -1.3476  -1.3994  -3.3674
 3TL  H532  H  HCH2  0   0.267   -1.0493  -3.0603  -2.8892
 3TL  H55   H  HCR6  0   0.246   -3.5520  -0.6974  -4.0534
 3TL  H59   H  HCR6  0   0.246   -3.0458  -4.4939  -2.1450
 3TL  H56   H  HCR6  0   0.251   -5.9223  -1.2134  -4.4551
 3TL  H58   H  HCR6  0   0.252   -5.4119  -5.0183  -2.5606
 3TL  H57   H  HCR6  0   0.250   -6.8703  -3.3750  -3.7069
 3TL  HN52  H  HNH1  0   0.404   -5.5584  -0.7017   1.1612
 3TL  H60   H  HCH1  0   0.273   -4.5107   0.8196  -1.0852
 3TL  H62   H  HCH1  0   0.246   -4.6913   2.4857   0.6532
 3TL  HG61  H  HCH3  0   0.233   -2.7225   0.8440   2.3226
 3TL  HG62  H  HCH3  0   0.232   -3.3440   2.4466   2.7005
 3TL  HG63  H  HCH3  0   0.227   -4.4338   1.0691   2.7003
 3TL  HG51  H  HCH3  0   0.232   -2.8540   2.6219  -1.0229
 3TL  HG52  H  HCH3  0   0.243   -2.4093   3.3646   0.5093
 3TL  HG53  H  HCH3  0   0.213   -1.7731   1.7820   0.0942
 3TL  HN54  H  HNH1  0   0.398   -9.2260   1.0574  -0.2908
 3TL  H68   H  HCH1  0   0.278   -7.7813  -0.7446   1.5139
 3TL  H701  H  HCH3  0   0.236   -8.2600  -1.4277  -1.4341
 3TL  H702  H  HCH3  0   0.239   -7.1858  -2.3076  -0.3429
 3TL  H703  H  HCH3  0   0.249   -8.9231  -2.3086  -0.0509
 3TL  HA51  H  HCH2  0   0.247  -12.8183  -0.2950   1.5401
 3TL  HA52  H  HCH2  0   0.247  -12.2795   0.9204   2.7066
 3TL  H63   H  HCR6  0   0.255  -14.1757   0.3624  -0.4196
 3TL  H64   H  HCR6  0   0.258  -15.7738   1.9817  -1.3676
 3TL  H65   H  HCR6  0   0.259  -15.9711   4.2462  -0.3905
 3TL  H66   H  HCR6  0   0.259  -14.5569   4.8815   1.5385
 3TL  H67   H  HCR6  0   0.255  -12.9593   3.2606   2.4853
 3TL  C53   C  CH2   0  -0.547   -1.7079  -2.2053  -2.7225
 3TL  C69   C  C     0   0.557   -6.7968   0.3947  -0.0211
 3TL  C81   C  C     0   0.766  -10.2326   0.0870   1.1954

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
 3TL  C31  O8    double    1.215  0.020  1.215
 3TL  C31  O9    single    1.338  0.020  1.338
 3TL  C31  N4    single    1.343  0.020  1.343
 3TL  O9   CA    single    1.432  0.020  1.432
 3TL  CA   C     single    1.525  0.021  1.525
 3TL  CA   HA1   single    0.970  0.020  1.090
 3TL  CA   HA2   single    0.970  0.020  1.090
 3TL  C    C13   aromatic  1.391  0.020  1.391
 3TL  C    C17   aromatic  1.393  0.020  1.393
 3TL  C13  C14   aromatic  1.389  0.020  1.389
 3TL  C13  H13   single    0.930  0.020  1.080
 3TL  C14  C15   aromatic  1.388  0.020  1.388
 3TL  C14  H14   single    0.930  0.020  1.080
 3TL  C15  C16   aromatic  1.390  0.020  1.390
 3TL  C15  H15   single    0.930  0.020  1.080
 3TL  C16  C17   aromatic  1.387  0.020  1.387
 3TL  C16  H16   single    0.930  0.020  1.080
 3TL  C17  H17   single    0.930  0.020  1.080
 3TL  N4   C18   single    1.441  0.020  1.441
 3TL  N4   HN4   single    0.860  0.020  1.020
 3TL  C18  C19   single    1.524  0.020  1.524
 3TL  C18  C20   single    1.531  0.020  1.531
 3TL  C18  H18   single    0.970  0.020  1.090
 3TL  C19  O4    double    1.223  0.020  1.223
 3TL  C19  N2    single    1.338  0.020  1.338
 3TL  C20  H201  single    0.970  0.020  1.090
 3TL  C20  H202  single    0.970  0.020  1.090
 3TL  C20  H203  single    0.970  0.020  1.090
 3TL  N2   C10   single    1.445  0.020  1.445
 3TL  N2   HN2   single    0.860  0.020  1.020
 3TL  C10  C11   single    1.527  0.020  1.527
 3TL  C10  C12   single    1.544  0.020  1.544
 3TL  C10  H10   single    0.970  0.020  1.090
 3TL  C11  O2    double    1.220  0.020  1.220
 3TL  C11  N1    single    1.342  0.020  1.342
 3TL  C12  CG2   single    1.524  0.020  1.524
 3TL  C12  CG1   single    1.525  0.020  1.525
 3TL  C12  H12   single    0.970  0.020  1.090
 3TL  CG2  HG21  single    0.970  0.020  1.090
 3TL  CG2  HG22  single    0.970  0.020  1.090
 3TL  CG2  HG23  single    0.970  0.020  1.090
 3TL  CG1  HG11  single    0.970  0.020  1.090
 3TL  CG1  HG12  single    0.970  0.020  1.090
 3TL  CG1  HG13  single    0.970  0.020  1.090
 3TL  C2   O1    single    1.407  0.020  1.407
 3TL  C2   C1    single    1.536  0.020  1.536
 3TL  C2   H2    single    0.970  0.020  1.090
 3TL  C2   C52   single    1.542  0.020  1.542
 3TL  O1   HO1   single    0.850  0.020  0.980
 3TL  C1   N1    single    1.449  0.020  1.449
 3TL  C1   C3    single    1.535  0.020  1.535
 3TL  C1   H1    single    0.970  0.020  1.090
 3TL  N1   HN1   single    0.860  0.020  1.020
 3TL  C3   C4    single    1.503  0.020  1.503
 3TL  C3   H31   single    0.970  0.020  1.090
 3TL  C3   H32   single    0.970  0.020  1.090
 3TL  C4   C5    aromatic  1.392  0.020  1.392
 3TL  C4   C9    aromatic  1.393  0.020  1.393
 3TL  C5   C6    aromatic  1.389  0.020  1.389
 3TL  C5   H5    single    0.930  0.020  1.080
 3TL  C9   C8    aromatic  1.388  0.020  1.388
 3TL  C9   H9    single    0.930  0.020  1.080
 3TL  C6   C7    aromatic  1.388  0.020  1.388
 3TL  C6   H6    single    0.930  0.020  1.080
 3TL  C8   C7    aromatic  1.389  0.020  1.389
 3TL  C8   H8    single    0.930  0.020  1.080
 3TL  C7   H7    single    0.930  0.020  1.080
 3TL  N51  C51   single    1.450  0.020  1.450
 3TL  N51  HN51  single    0.890  0.020  1.040
 3TL  N51  C61   single    1.343  0.020  1.343
 3TL  C51  C52   single    1.536  0.020  1.536
 3TL  C51  C53   single    1.535  0.020  1.535
 3TL  C51  H51   single    0.970  0.020  1.090
 3TL  C52  O51   single    1.408  0.020  1.408
 3TL  C52  H52   single    0.970  0.020  1.090
 3TL  O51  HO51  single    0.850  0.020  0.980
 3TL  C53  C54   single    1.503  0.020  1.503
 3TL  C53  H531  single    0.970  0.020  1.090
 3TL  C53  H532  single    0.970  0.020  1.090
 3TL  C54  C55   aromatic  1.392  0.020  1.392
 3TL  C54  C59   aromatic  1.393  0.020  1.393
 3TL  C55  C56   aromatic  1.389  0.020  1.389
 3TL  C55  H55   single    0.930  0.020  1.080
 3TL  C59  C58   aromatic  1.388  0.020  1.388
 3TL  C59  H59   single    0.930  0.020  1.080
 3TL  C56  C57   aromatic  1.388  0.020  1.388
 3TL  C56  H56   single    0.930  0.020  1.080
 3TL  C58  C57   aromatic  1.389  0.020  1.389
 3TL  C58  H58   single    0.930  0.020  1.080
 3TL  C57  H57   single    0.930  0.020  1.080
 3TL  N52  C60   single    1.444  0.020  1.444
 3TL  N52  HN52  single    0.860  0.020  1.020
 3TL  N52  C69   single    1.338  0.020  1.338
 3TL  C60  C61   single    1.528  0.020  1.528
 3TL  C60  C62   single    1.545  0.020  1.545
 3TL  C60  H60   single    0.970  0.020  1.090
 3TL  C61  O52   double    1.220  0.020  1.220
 3TL  C62  CG6   single    1.524  0.020  1.524
 3TL  C62  CG5   single    1.525  0.020  1.525
 3TL  C62  H62   single    0.970  0.020  1.090
 3TL  CG6  HG61  single    0.970  0.020  1.090
 3TL  CG6  HG62  single    0.970  0.020  1.090
 3TL  CG6  HG63  single    0.970  0.020  1.090
 3TL  CG5  HG51  single    0.970  0.020  1.090
 3TL  CG5  HG52  single    0.970  0.020  1.090
 3TL  CG5  HG53  single    0.970  0.020  1.090
 3TL  N54  C68   single    1.441  0.020  1.441
 3TL  N54  HN54  single    0.860  0.020  1.020
 3TL  N54  C81   single    1.344  0.020  1.344
 3TL  C68  C69   single    1.524  0.020  1.524
 3TL  C68  C70   single    1.532  0.020  1.532
 3TL  C68  H68   single    0.970  0.020  1.090
 3TL  C69  O54   double    1.222  0.020  1.222
 3TL  C70  H701  single    0.970  0.020  1.090
 3TL  C70  H702  single    0.970  0.020  1.090
 3TL  C70  H703  single    0.970  0.020  1.090
 3TL  C81  O58   double    1.215  0.020  1.215
 3TL  C81  O59   single    1.337  0.020  1.337
 3TL  O59  CA5   single    1.433  0.020  1.433
 3TL  CA5  C50   single    1.498  0.020  1.498
 3TL  CA5  HA51  single    0.970  0.020  1.090
 3TL  CA5  HA52  single    0.970  0.020  1.090
 3TL  C50  C63   aromatic  1.392  0.020  1.392
 3TL  C50  C67   aromatic  1.392  0.020  1.392
 3TL  C63  C64   aromatic  1.388  0.020  1.388
 3TL  C63  H63   single    0.930  0.020  1.080
 3TL  C64  C65   aromatic  1.389  0.020  1.389
 3TL  C64  H64   single    0.930  0.020  1.080
 3TL  C65  C66   aromatic  1.389  0.020  1.389
 3TL  C65  H65   single    0.930  0.020  1.080
 3TL  C66  C67   aromatic  1.388  0.020  1.388
 3TL  C66  H66   single    0.930  0.020  1.080
 3TL  C67  H67   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3TL  N4    C31  O9    110.81  3.000
 3TL  N4    C31  O8    125.22  3.000
 3TL  O9    C31  O8    123.97  3.000
 3TL  CA    O9   C31   116.96  3.000
 3TL  HA2   CA   HA1   108.09  3.000
 3TL  HA2   CA   C     110.77  3.000
 3TL  HA1   CA   C     110.82  3.000
 3TL  HA2   CA   O9    110.11  3.000
 3TL  HA1   CA   O9    110.22  3.000
 3TL  C     CA   O9    106.85  3.000
 3TL  C17   C    C13   119.10  3.000
 3TL  C17   C    CA    120.23  3.000
 3TL  C13   C    CA    120.66  3.000
 3TL  H13   C13  C14   119.78  3.000
 3TL  H13   C13  C     119.69  3.000
 3TL  C14   C13  C     120.53  3.000
 3TL  H14   C14  C15   120.07  3.000
 3TL  H14   C14  C13   119.93  3.000
 3TL  C15   C14  C13   120.00  3.000
 3TL  H15   C15  C16   120.09  3.000
 3TL  H15   C15  C14   120.08  3.000
 3TL  C16   C15  C14   119.83  3.000
 3TL  H16   C16  C17   119.89  3.000
 3TL  H16   C16  C15   120.10  3.000
 3TL  C17   C16  C15   120.01  3.000
 3TL  H17   C17  C16   119.79  3.000
 3TL  H17   C17  C     119.68  3.000
 3TL  C16   C17  C     120.53  3.000
 3TL  HN4   N4   C18   117.50  3.000
 3TL  HN4   N4   C31   119.55  3.000
 3TL  C18   N4   C31   122.27  3.000
 3TL  H18   C18  C20   109.20  3.000
 3TL  H18   C18  C19   109.67  3.000
 3TL  C20   C18  C19   108.79  3.000
 3TL  H18   C18  N4    108.63  3.000
 3TL  C20   C18  N4    112.50  3.000
 3TL  C19   C18  N4    108.01  3.000
 3TL  N2    C19  O4    123.92  3.000
 3TL  N2    C19  C18   114.64  3.000
 3TL  O4    C19  C18   121.35  3.000
 3TL  H203  C20  H202  108.46  3.000
 3TL  H203  C20  H201  108.09  3.000
 3TL  H202  C20  H201  108.02  3.000
 3TL  H203  C20  C18   110.62  3.000
 3TL  H202  C20  C18   110.25  3.000
 3TL  H201  C20  C18   111.31  3.000
 3TL  HN2   N2   C10   117.39  3.000
 3TL  HN2   N2   C19   119.35  3.000
 3TL  C10   N2   C19   123.14  3.000
 3TL  H10   C10  C12   107.33  3.000
 3TL  H10   C10  C11   109.28  3.000
 3TL  C12   C10  C11   113.29  3.000
 3TL  H10   C10  N2    107.41  3.000
 3TL  C12   C10  N2    112.38  3.000
 3TL  C11   C10  N2    106.99  3.000
 3TL  N1    C11  O2    123.96  3.000
 3TL  N1    C11  C10   114.75  3.000
 3TL  O2    C11  C10   121.29  3.000
 3TL  H12   C12  CG1   107.55  3.000
 3TL  H12   C12  CG2   108.32  3.000
 3TL  CG1   C12  CG2   111.07  3.000
 3TL  H12   C12  C10   104.67  3.000
 3TL  CG1   C12  C10   111.50  3.000
 3TL  CG2   C12  C10   113.33  3.000
 3TL  HG23  CG2  HG22  107.25  3.000
 3TL  HG23  CG2  HG21  108.25  3.000
 3TL  HG22  CG2  HG21  107.67  3.000
 3TL  HG23  CG2  C12   112.17  3.000
 3TL  HG22  CG2  C12   109.79  3.000
 3TL  HG21  CG2  C12   111.52  3.000
 3TL  HG13  CG1  HG12  107.25  3.000
 3TL  HG13  CG1  HG11  108.14  3.000
 3TL  HG12  CG1  HG11  107.50  3.000
 3TL  HG13  CG1  C12   111.54  3.000
 3TL  HG12  CG1  C12   110.33  3.000
 3TL  HG11  CG1  C12   111.88  3.000
 3TL  H2    C2   C52   107.03  3.000
 3TL  C52   C2   C1    112.81  3.000
 3TL  H2    C2   C1    106.35  3.000
 3TL  C52   C2   O1    112.66  3.000
 3TL  H2    C2   O1    106.23  3.000
 3TL  C1    C2   O1    111.23  3.000
 3TL  HO1   O1   C2    108.29  3.000
 3TL  H1    C1   C3    108.09  3.000
 3TL  H1    C1   N1    107.50  3.000
 3TL  C3    C1   N1    108.89  3.000
 3TL  H1    C1   C2    107.95  3.000
 3TL  C3    C1   C2    111.97  3.000
 3TL  N1    C1   C2    112.26  3.000
 3TL  HN1   N1   C1    117.06  3.000
 3TL  HN1   N1   C11   116.95  3.000
 3TL  C1    N1   C11   124.22  3.000
 3TL  H32   C3   H31   106.65  3.000
 3TL  H32   C3   C4    110.47  3.000
 3TL  H31   C3   C4    110.65  3.000
 3TL  H32   C3   C1    108.07  3.000
 3TL  H31   C3   C1    109.68  3.000
 3TL  C4    C3   C1    111.17  3.000
 3TL  C9    C4   C5    118.42  3.000
 3TL  C9    C4   C3    120.18  3.000
 3TL  C5    C4   C3    121.32  3.000
 3TL  H5    C5   C6    119.40  3.000
 3TL  H5    C5   C4    119.68  3.000
 3TL  C6    C5   C4    120.92  3.000
 3TL  H9    C9   C8    119.57  3.000
 3TL  H9    C9   C4    119.52  3.000
 3TL  C8    C9   C4    120.91  3.000
 3TL  H6    C6   C7    120.14  3.000
 3TL  H6    C6   C5    119.76  3.000
 3TL  C7    C6   C5    120.11  3.000
 3TL  H8    C8   C7    120.14  3.000
 3TL  H8    C8   C9    119.74  3.000
 3TL  C7    C8   C9    120.12  3.000
 3TL  H7    C7   C8    120.31  3.000
 3TL  H7    C7   C6    120.17  3.000
 3TL  C8    C7   C6    119.52  3.000
 3TL  HN51  N51  C61   116.92  3.000
 3TL  C61   N51  C51   123.83  3.000
 3TL  HN51  N51  C51   117.12  3.000
 3TL  H51   C51  C53   108.00  3.000
 3TL  H51   C51  C52   107.75  3.000
 3TL  C53   C51  C52   112.11  3.000
 3TL  H51   C51  N51   107.57  3.000
 3TL  C53   C51  N51   108.78  3.000
 3TL  C52   C51  N51   112.43  3.000
 3TL  H52   C52  O51   106.21  3.000
 3TL  H52   C52  C51   106.20  3.000
 3TL  O51   C52  C51   111.47  3.000
 3TL  H52   C52  C2    107.08  3.000
 3TL  O51   C52  C2    112.60  3.000
 3TL  C51   C52  C2    112.75  3.000
 3TL  HO51  O51  C52   108.47  3.000
 3TL  C59   C54  C55   118.42  3.000
 3TL  C59   C54  C53   120.36  3.000
 3TL  C55   C54  C53   121.11  3.000
 3TL  H55   C55  C56   119.42  3.000
 3TL  H55   C55  C54   119.64  3.000
 3TL  C56   C55  C54   120.94  3.000
 3TL  H59   C59  C58   119.52  3.000
 3TL  H59   C59  C54   119.61  3.000
 3TL  C58   C59  C54   120.87  3.000
 3TL  H56   C56  C57   120.16  3.000
 3TL  H56   C56  C55   119.74  3.000
 3TL  C57   C56  C55   120.09  3.000
 3TL  H58   C58  C57   120.11  3.000
 3TL  H58   C58  C59   119.73  3.000
 3TL  C57   C58  C59   120.16  3.000
 3TL  H57   C57  C58   120.28  3.000
 3TL  H57   C57  C56   120.21  3.000
 3TL  C58   C57  C56   119.50  3.000
 3TL  HN52  N52  C69   119.39  3.000
 3TL  C69   N52  C60   123.42  3.000
 3TL  HN52  N52  C60   116.90  3.000
 3TL  H60   C60  C62   107.44  3.000
 3TL  H60   C60  C61   109.36  3.000
 3TL  C62   C60  C61   113.16  3.000
 3TL  H60   C60  N52   107.50  3.000
 3TL  C62   C60  N52   112.48  3.000
 3TL  C61   C60  N52   106.74  3.000
 3TL  O52   C61  C60   121.21  3.000
 3TL  O52   C61  N51   123.82  3.000
 3TL  C60   C61  N51   114.97  3.000
 3TL  H62   C62  CG5   107.52  3.000
 3TL  H62   C62  CG6   108.21  3.000
 3TL  CG5   C62  CG6   111.28  3.000
 3TL  H62   C62  C60   104.63  3.000
 3TL  CG5   C62  C60   111.58  3.000
 3TL  CG6   C62  C60   113.19  3.000
 3TL  HG63  CG6  HG62  107.25  3.000
 3TL  HG63  CG6  HG61  108.22  3.000
 3TL  HG62  CG6  HG61  107.60  3.000
 3TL  HG63  CG6  C62   112.06  3.000
 3TL  HG62  CG6  C62   109.86  3.000
 3TL  HG61  CG6  C62   111.65  3.000
 3TL  HG53  CG5  HG52  107.23  3.000
 3TL  HG53  CG5  HG51  108.12  3.000
 3TL  HG52  CG5  HG51  107.53  3.000
 3TL  HG53  CG5  C62   111.65  3.000
 3TL  HG52  CG5  C62   110.26  3.000
 3TL  HG51  CG5  C62   111.84  3.000
 3TL  HN54  N54  C81   119.58  3.000
 3TL  C81   N54  C68   121.95  3.000
 3TL  HN54  N54  C68   117.54  3.000
 3TL  H68   C68  C70   109.17  3.000
 3TL  H68   C68  C69   109.45  3.000
 3TL  C70   C68  C69   108.96  3.000
 3TL  H68   C68  N54   108.59  3.000
 3TL  C70   C68  N54   112.36  3.000
 3TL  C69   C68  N54   108.27  3.000
 3TL  H703  C70  H702  107.90  3.000
 3TL  H703  C70  H701  108.52  3.000
 3TL  H702  C70  H701  108.20  3.000
 3TL  H703  C70  C68   109.97  3.000
 3TL  H702  C70  C68   111.44  3.000
 3TL  H701  C70  C68   110.73  3.000
 3TL  CA5   O59  C81   116.86  3.000
 3TL  HA52  CA5  HA51  108.15  3.000
 3TL  HA52  CA5  C50   110.79  3.000
 3TL  HA51  CA5  C50   110.85  3.000
 3TL  HA52  CA5  O59   110.07  3.000
 3TL  HA51  CA5  O59   110.15  3.000
 3TL  C50   CA5  O59   106.83  3.000
 3TL  C67   C50  C63   119.06  3.000
 3TL  C67   C50  CA5   120.49  3.000
 3TL  C63   C50  CA5   120.43  3.000
 3TL  H63   C63  C64   119.75  3.000
 3TL  H63   C63  C50   119.70  3.000
 3TL  C64   C63  C50   120.55  3.000
 3TL  H64   C64  C65   120.12  3.000
 3TL  H64   C64  C63   119.88  3.000
 3TL  C65   C64  C63   120.01  3.000
 3TL  H65   C65  C66   120.13  3.000
 3TL  H65   C65  C64   120.05  3.000
 3TL  C66   C65  C64   119.82  3.000
 3TL  H66   C66  C67   119.90  3.000
 3TL  H66   C66  C65   120.10  3.000
 3TL  C67   C66  C65   119.99  3.000
 3TL  H67   C67  C66   119.71  3.000
 3TL  H67   C67  C50   119.72  3.000
 3TL  C66   C67  C50   120.57  3.000
 3TL  H532  C53  H531  106.76  3.000
 3TL  H532  C53  C54   110.73  3.000
 3TL  H531  C53  C54   110.45  3.000
 3TL  H532  C53  C51   108.05  3.000
 3TL  H531  C53  C51   109.79  3.000
 3TL  C54   C53  C51   110.95  3.000
 3TL  O54   C69  C68   121.64  3.000
 3TL  O54   C69  N52   123.96  3.000
 3TL  C68   C69  N52   114.32  3.000
 3TL  O59   C81  O58   123.97  3.000
 3TL  O59   C81  N54   110.92  3.000
 3TL  O58   C81  N54   125.10  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
 3TL  CONST_01  C15   C14  C13  C       0.00   0.0  0
 3TL  CONST_02  C15   C16  C17  C       0.00   0.0  0
 3TL  CONST_03  C16   C17  C    C13     0.00   0.0  0
 3TL  CONST_04  C16   C15  C14  C13     0.00   0.0  0
 3TL  CONST_05  C17   C    C13  C14     0.00   0.0  0
 3TL  CONST_06  C17   C16  C15  C14     0.00   0.0  0
 3TL  CONST_07  C7    C6   C5   C4      0.00   0.0  0
 3TL  CONST_08  C7    C8   C9   C4      0.00   0.0  0
 3TL  CONST_09  C8    C9   C4   C5      0.00   0.0  0
 3TL  CONST_10  C8    C7   C6   C5      0.00   0.0  0
 3TL  CONST_11  C6    C5   C4   C9      0.00   0.0  0
 3TL  CONST_12  C6    C7   C8   C9      0.00   0.0  0
 3TL  CONST_13  C57   C56  C55  C54     0.00   0.0  0
 3TL  CONST_14  C57   C58  C59  C54     0.00   0.0  0
 3TL  CONST_15  C58   C59  C54  C55     0.00   0.0  0
 3TL  CONST_16  C58   C57  C56  C55     0.00   0.0  0
 3TL  CONST_17  C56   C55  C54  C59     0.00   0.0  0
 3TL  CONST_18  C56   C57  C58  C59     0.00   0.0  0
 3TL  CONST_19  C65   C64  C63  C50     0.00   0.0  0
 3TL  CONST_20  C65   C66  C67  C50     0.00   0.0  0
 3TL  CONST_21  C66   C67  C50  C63     0.00   0.0  0
 3TL  CONST_22  C66   C65  C64  C63     0.00   0.0  0
 3TL  CONST_23  C67   C50  C63  C64     0.00   0.0  0
 3TL  CONST_24  C67   C66  C65  C64     0.00   0.0  0
 3TL  CONST_25  C14   C13  C    CA    180.00   0.0  0
 3TL  CONST_26  C16   C17  C    CA    180.00   0.0  0
 3TL  CONST_27  C6    C5   C4   C3    180.00   0.0  0
 3TL  CONST_28  C8    C9   C4   C3    180.00   0.0  0
 3TL  CONST_29  C56   C55  C54  C53   180.00   0.0  0
 3TL  CONST_30  C58   C59  C54  C53   180.00   0.0  0
 3TL  CONST_31  C64   C63  C50  CA5   180.00   0.0  0
 3TL  CONST_32  C66   C67  C50  CA5   180.00   0.0  0
 3TL  CONST_33  H14   C14  C13  C     180.00   0.0  0
 3TL  CONST_34  H16   C16  C17  C     180.00   0.0  0
 3TL  CONST_35  H17   C17  C    C13   180.00   0.0  0
 3TL  CONST_36  H15   C15  C14  C13   180.00   0.0  0
 3TL  CONST_37  H16   C16  C15  C14   180.00   0.0  0
 3TL  CONST_38  H13   C13  C14  C15   180.00   0.0  0
 3TL  CONST_39  H17   C17  C16  C15   180.00   0.0  0
 3TL  CONST_40  H14   C14  C15  C16   180.00   0.0  0
 3TL  CONST_41  H13   C13  C    C17   180.00   0.0  0
 3TL  CONST_42  H15   C15  C16  C17   180.00   0.0  0
 3TL  CONST_43  H6    C6   C5   C4    180.00   0.0  0
 3TL  CONST_44  H8    C8   C9   C4    180.00   0.0  0
 3TL  CONST_45  H9    C9   C4   C5    180.00   0.0  0
 3TL  CONST_46  H7    C7   C6   C5    180.00   0.0  0
 3TL  CONST_47  H5    C5   C4   C9    180.00   0.0  0
 3TL  CONST_48  H7    C7   C8   C9    180.00   0.0  0
 3TL  CONST_49  H8    C8   C7   C6    180.00   0.0  0
 3TL  CONST_50  H6    C6   C7   C8    180.00   0.0  0
 3TL  CONST_51  H5    C5   C6   C7    180.00   0.0  0
 3TL  CONST_52  H9    C9   C8   C7    180.00   0.0  0
 3TL  CONST_53  H56   C56  C55  C54   180.00   0.0  0
 3TL  CONST_54  H58   C58  C59  C54   180.00   0.0  0
 3TL  CONST_55  H59   C59  C54  C55   180.00   0.0  0
 3TL  CONST_56  H57   C57  C56  C55   180.00   0.0  0
 3TL  CONST_57  H55   C55  C54  C59   180.00   0.0  0
 3TL  CONST_58  H57   C57  C58  C59   180.00   0.0  0
 3TL  CONST_59  H58   C58  C57  C56   180.00   0.0  0
 3TL  CONST_60  H56   C56  C57  C58   180.00   0.0  0
 3TL  CONST_61  H55   C55  C56  C57   180.00   0.0  0
 3TL  CONST_62  H59   C59  C58  C57   180.00   0.0  0
 3TL  CONST_63  H64   C64  C63  C50   180.00   0.0  0
 3TL  CONST_64  H66   C66  C67  C50   180.00   0.0  0
 3TL  CONST_65  H67   C67  C50  C63   180.00   0.0  0
 3TL  CONST_66  H65   C65  C64  C63   180.00   0.0  0
 3TL  CONST_67  H66   C66  C65  C64   180.00   0.0  0
 3TL  CONST_68  H63   C63  C64  C65   180.00   0.0  0
 3TL  CONST_69  H67   C67  C66  C65   180.00   0.0  0
 3TL  CONST_70  H64   C64  C65  C66   180.00   0.0  0
 3TL  CONST_71  H63   C63  C50  C67   180.00   0.0  0
 3TL  CONST_72  H65   C65  C66  C67   180.00   0.0  0
 3TL  CONST_73  C10   N2   C19  C18   180.00   0.0  0
 3TL  CONST_74  C10   N2   C19  O4      0.00   0.0  0
 3TL  CONST_75  C1    N1   C11  C10   180.00   0.0  0
 3TL  CONST_76  C1    N1   C11  O2      0.00   0.0  0
 3TL  CONST_77  C60   C61  N51  C51   180.00   0.0  0
 3TL  CONST_78  O52   C61  N51  C51     0.00   0.0  0
 3TL  CONST_79  C68   C69  N52  C60   180.00   0.0  0
 3TL  CONST_80  O54   C69  N52  C60     0.00   0.0  0
 3TL  CONST_81  HN2   N2   C19  C18     0.00   0.0  0
 3TL  CONST_82  HN2   N2   C19  O4    180.00   0.0  0
 3TL  CONST_83  HN1   N1   C11  C10     0.00   0.0  0
 3TL  CONST_84  HN1   N1   C11  O2    180.00   0.0  0
 3TL  CONST_85  HN51  N51  C61  C60     0.00   0.0  0
 3TL  CONST_86  HN51  N51  C61  O52   180.00   0.0  0
 3TL  CONST_87  HN52  N52  C69  C68     0.00   0.0  0
 3TL  CONST_88  HN52  N52  C69  O54   180.00   0.0  0
 3TL  Var_01    C13   C    CA   O9     97.72  30.0  2
 3TL  Var_02    C17   C    CA   O9    -80.95  30.0  2
 3TL  Var_03    C5    C4   C3   C1     98.87  30.0  2
 3TL  Var_04    C9    C4   C3   C1    -77.85  30.0  2
 3TL  Var_05    C55   C54  C53  C51    99.93  30.0  2
 3TL  Var_06    C59   C54  C53  C51   -76.21  30.0  2
 3TL  Var_07    C63   C50  CA5  O59    87.61  30.0  2
 3TL  Var_08    C67   C50  CA5  O59   -90.93  30.0  2
 3TL  Var_09    HA1   CA   C    C13   -22.39  30.0  2
 3TL  Var_10    HA2   CA   C    C13  -142.35  30.0  2
 3TL  Var_11    HA1   CA   C    C17   158.95  30.0  2
 3TL  Var_12    HA2   CA   C    C17    38.98  30.0  2
 3TL  Var_13    H31   C3   C4   C5    -23.27  30.0  2
 3TL  Var_14    H32   C3   C4   C5   -141.15  30.0  2
 3TL  Var_15    H31   C3   C4   C9    160.01  30.0  2
 3TL  Var_16    H32   C3   C4   C9     42.13  30.0  2
 3TL  Var_17    H531  C53  C54  C55   -22.05  30.0  2
 3TL  Var_18    H532  C53  C54  C55  -140.10  30.0  2
 3TL  Var_19    H531  C53  C54  C59   161.81  30.0  2
 3TL  Var_20    H532  C53  C54  C59    43.77  30.0  2
 3TL  Var_21    HA51  CA5  C50  C63   -32.41  30.0  2
 3TL  Var_22    HA52  CA5  C50  C63  -152.49  30.0  2
 3TL  Var_23    HA51  CA5  C50  C67   149.04  30.0  2
 3TL  Var_24    HA52  CA5  C50  C67    28.96  30.0  2
 3TL  Var_25    C     CA   O9   C31   177.41  30.0  3
 3TL  Var_26    C50   CA5  O59  C81  -177.03  30.0  3
 3TL  Var_27    CA    O9   C31  O8      1.43  30.0  3
 3TL  Var_28    C18   N4   C31  O8      4.84  30.0  2
 3TL  Var_29    C18   N4   C31  O9   -175.72  30.0  2
 3TL  Var_30    N4    C31  O9   CA   -178.02  30.0  1
 3TL  Var_31    CA5   O59  C81  N54  -179.26  30.0  3
 3TL  Var_32    O58   C81  N54  C68     6.16  30.0  2
 3TL  Var_33    O59   C81  N54  C68  -174.56  30.0  2
 3TL  Var_34    CA5   O59  C81  O58     0.03  30.0  3
 3TL  Var_35    HA1   CA   O9   C31   -62.11  30.0  3
 3TL  Var_36    HA2   CA   O9   C31    57.05  30.0  3
 3TL  Var_37    HN4   N4   C31  O8    175.15  30.0  2
 3TL  Var_38    HN4   N4   C31  O9     -5.41  30.0  2
 3TL  Var_39    HG21  CG2  C12  C10    67.93  30.0  3
 3TL  Var_40    HG22  CG2  C12  C10  -172.81  30.0  3
 3TL  Var_41    HG23  CG2  C12  C10   -53.67  30.0  3
 3TL  Var_42    HG11  CG1  C12  C10    53.91  30.0  3
 3TL  Var_43    HG12  CG1  C12  C10   173.53  30.0  3
 3TL  Var_44    HG13  CG1  C12  C10   -67.37  30.0  3
 3TL  Var_45    HG11  CG1  C12  CG2  -178.65  30.0  3
 3TL  Var_46    HG12  CG1  C12  CG2   -59.03  30.0  3
 3TL  Var_47    HG13  CG1  C12  CG2    60.07  30.0  3
 3TL  Var_48    HG21  CG2  C12  CG1   -58.50  30.0  3
 3TL  Var_49    HG22  CG2  C12  CG1    60.76  30.0  3
 3TL  Var_50    HG23  CG2  C12  CG1   179.90  30.0  3
 3TL  Var_51    HG61  CG6  C62  C60    67.15  30.0  3
 3TL  Var_52    HG62  CG6  C62  C60  -173.56  30.0  3
 3TL  Var_53    HG63  CG6  C62  C60   -54.44  30.0  3
 3TL  Var_54    HG51  CG5  C62  C60    53.09  30.0  3
 3TL  Var_55    HG52  CG5  C62  C60   172.69  30.0  3
 3TL  Var_56    HG53  CG5  C62  C60   -68.22  30.0  3
 3TL  Var_57    HG51  CG5  C62  CG6  -179.43  30.0  3
 3TL  Var_58    HG52  CG5  C62  CG6   -59.83  30.0  3
 3TL  Var_59    HG53  CG5  C62  CG6    59.26  30.0  3
 3TL  Var_60    HG61  CG6  C62  CG5   -59.45  30.0  3
 3TL  Var_61    HG62  CG6  C62  CG5    59.84  30.0  3
 3TL  Var_62    HG63  CG6  C62  CG5   178.96  30.0  3
 3TL  Var_63    HA51  CA5  O59  C81   -56.55  30.0  3
 3TL  Var_64    HA52  CA5  O59  C81    62.62  30.0  3
 3TL  Var_65    HN54  N54  C81  O58   174.84  30.0  1
 3TL  Var_66    HN54  N54  C81  O59    -5.88  30.0  1

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
 3TL  chir_01  C18  N4   C19  C20  positiv
 3TL  chir_02  C10  N2   C11  C12  positiv
 3TL  chir_03  C2   O1   C1   C52  positiv
 3TL  chir_04  C1   N1   C3   C2   negativ
 3TL  chir_05  C51  N51  C52  C53  positiv
 3TL  chir_06  C52  O51  C51  C2   positiv
 3TL  chir_07  C60  N52  C61  C62  positiv
 3TL  chir_08  C68  N54  C69  C70  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
 3TL  plan-1   CA    0.020
 3TL  plan-1   C     0.020
 3TL  plan-1   C13   0.020
 3TL  plan-1   C14   0.020
 3TL  plan-1   C15   0.020
 3TL  plan-1   C16   0.020
 3TL  plan-1   C17   0.020
 3TL  plan-1   H13   0.020
 3TL  plan-1   H14   0.020
 3TL  plan-1   H15   0.020
 3TL  plan-1   H16   0.020
 3TL  plan-1   H17   0.020
 3TL  plan-2   C31   0.020
 3TL  plan-2   O8    0.020
 3TL  plan-2   O9    0.020
 3TL  plan-2   N4    0.020
 3TL  plan-3   N54   0.020
 3TL  plan-3   O58   0.020
 3TL  plan-3   O59   0.020
 3TL  plan-3   C81   0.020
 3TL  plan-4   C3    0.020
 3TL  plan-4   C4    0.020
 3TL  plan-4   C5    0.020
 3TL  plan-4   C9    0.020
 3TL  plan-4   C6    0.020
 3TL  plan-4   C8    0.020
 3TL  plan-4   C7    0.020
 3TL  plan-4   H5    0.020
 3TL  plan-4   H9    0.020
 3TL  plan-4   H6    0.020
 3TL  plan-4   H8    0.020
 3TL  plan-4   H7    0.020
 3TL  plan-5   C54   0.020
 3TL  plan-5   C55   0.020
 3TL  plan-5   C59   0.020
 3TL  plan-5   C56   0.020
 3TL  plan-5   C58   0.020
 3TL  plan-5   C57   0.020
 3TL  plan-5   H55   0.020
 3TL  plan-5   H59   0.020
 3TL  plan-5   H56   0.020
 3TL  plan-5   H58   0.020
 3TL  plan-5   H57   0.020
 3TL  plan-5   C53   0.020
 3TL  plan-6   CA5   0.020
 3TL  plan-6   C50   0.020
 3TL  plan-6   C63   0.020
 3TL  plan-6   C64   0.020
 3TL  plan-6   C65   0.020
 3TL  plan-6   C66   0.020
 3TL  plan-6   C67   0.020
 3TL  plan-6   H63   0.020
 3TL  plan-6   H64   0.020
 3TL  plan-6   H65   0.020
 3TL  plan-6   H66   0.020
 3TL  plan-6   H67   0.020
 3TL  plan-7   C18   0.020
 3TL  plan-7   C19   0.020
 3TL  plan-7   O4    0.020
 3TL  plan-7   N2    0.020
 3TL  plan-7   C10   0.020
 3TL  plan-7   HN2   0.020
 3TL  plan-8   C10   0.020
 3TL  plan-8   C11   0.020
 3TL  plan-8   O2    0.020
 3TL  plan-8   C1    0.020
 3TL  plan-8   N1    0.020
 3TL  plan-8   HN1   0.020
 3TL  plan-9   N51   0.020
 3TL  plan-9   C51   0.020
 3TL  plan-9   C60   0.020
 3TL  plan-9   C61   0.020
 3TL  plan-9   O52   0.020
 3TL  plan-9   HN51  0.020
 3TL  plan-10  N52   0.020
 3TL  plan-10  C60   0.020
 3TL  plan-10  C68   0.020
 3TL  plan-10  O54   0.020
 3TL  plan-10  HN52  0.020
 3TL  plan-10  C69   0.020

