# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul 21 00:19:18 2020
#   Inital geometry file: a 336 line input string
#   Ligand name: N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=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
 BTJ  BTJ  N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide  ligand  139  72  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTJ
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
 BTJ  C1    C  CH3   0  -0.646  -2.4278   3.4586  -3.7062
 BTJ  N1    N  NH1   0  -0.616  -3.4847   0.6204  -4.6112
 BTJ  O1    O  O     0  -0.498  -2.3398   0.4178  -2.6635
 BTJ  C2    C  CH1   0  -0.244  -3.4441   2.4960  -3.0896
 BTJ  N2    N  NH1   0  -0.613   2.8593   2.9708  -3.1645
 BTJ  O2    O  O2    0  -0.379  -1.0545   0.7945  -5.8821
 BTJ  C3    C  C     0   0.584  -3.0403   1.0646  -3.4278
 BTJ  O3    O  O2    0  -0.382   1.0020   2.6061  -5.1911
 BTJ  C4    C  CH2   0  -0.324  -2.9242  -0.5318  -5.2792
 BTJ  O4    O  O     0  -0.482   1.1992   4.2621  -2.3484
 BTJ  C5    C  CH2   0  -0.149  -1.9766  -0.1251  -6.3954
 BTJ  N5    N  NH1   0  -0.514  -3.5039   2.6141  -1.6514
 BTJ  C6    C  CH2   0  -0.151  -0.0707   1.2022  -6.7968
 BTJ  N6    N  NH2   0  -0.805  -6.2856   2.0607   0.5451
 BTJ  C7    C  CH2   0  -0.172   0.3946   2.5970  -6.4576
 BTJ  C8    C  CH2   0  -0.241   1.2872   3.8979  -4.7269
 BTJ  C9    C  C     0   0.513   1.7735   3.7498  -3.2956
 BTJ  O9    O  O     0  -0.620  -4.9057   4.3855  -1.5829
 BTJ  C10   C  CH1   0  -0.259   3.3257   2.4948  -1.8943
 BTJ  O10   O  O2    0  -0.487  -6.6048  -2.9241   4.4263
 BTJ  C11   C  C     0   0.602   4.3522   3.4521  -1.2887
 BTJ  O11   O  OH1   0  -0.704  -4.8224   4.6204   1.0213
 BTJ  C25   C  CH2   0  -0.518   3.9603   1.1032  -2.0371
 BTJ  C39   C  C     0   0.509  -4.2306   3.5338  -1.0153
 BTJ  C40   C  CH1   0  -0.080  -4.2066   3.4720   0.5101
 BTJ  C41   C  CH1   0  -0.124  -4.9189   2.1926   1.0047
 BTJ  C42   C  CH2   0  -0.462  -4.8744   2.1278   2.5361
 BTJ  C43   C  CR6   0  -0.026  -5.3135   0.7918   3.0614
 BTJ  C44   C  CR16  0  -0.243  -6.6484   0.5256   3.3650
 BTJ  C45   C  CR16  0  -0.393  -7.0514  -0.7163   3.8204
 BTJ  C46   C  CR6   0   0.387  -6.1204  -1.7438   3.9805
 BTJ  C47   C  CR16  0  -0.341  -4.7834  -1.4992   3.6833
 BTJ  C48   C  CR16  0  -0.233  -4.4003  -0.2401   3.2310
 BTJ  C49   C  CH2   0  -0.325  -5.6929  -3.9836   4.6653
 BTJ  C50   C  CR6   0   0.133  -6.4721  -5.1442   5.2082
 BTJ  C51   C  CR16  0  -0.228  -6.5484  -6.3387   4.5018
 BTJ  C52   C  CR16  0  -0.259  -7.2668  -7.4158   5.0073
 BTJ  C53   C  CR16  0  -0.206  -7.9244  -7.3008   6.2232
 BTJ  C54   C  CR16  0  -0.267  -7.8558  -6.1078   6.9345
 BTJ  C55   C  CR16  0  -0.337  -7.1328  -5.0374   6.4308
 BTJ  N3    N  NH1   0  -0.591   4.5570   3.2861   0.0280
 BTJ  O6    O  O     0  -0.488   4.9562   4.2704  -1.9578
 BTJ  C26   C  CH1   0  -0.234   5.4864   4.1087   0.7550
 BTJ  C24   C  C     0   0.517   4.9527   5.5390   0.8740
 BTJ  O7    O  O     0  -0.588   3.7578   5.7787   0.8916
 BTJ  N4    N  NH2   0  -0.754   5.9043   6.4719   1.0042
 BTJ  C27   C  CH2   0  -0.428   5.7412   3.5281   2.1477
 BTJ  C28   C  CH2   0  -0.450   6.3492   2.1301   2.1125
 BTJ  C29   C  CH2   0  -0.461   6.7007   1.6267   3.5057
 BTJ  C30   C  CH2   0  -0.242   7.2546   0.2112   3.4703
 BTJ  N7    N  NH1   0  -0.616   7.5908  -0.2401   4.8041
 BTJ  C32   C  C     0   0.495   7.8593  -1.5193   5.1033
 BTJ  C31   C  CH2   0  -0.580   8.1244  -1.7994   6.5682
 BTJ  C33   C  CH2   0  -0.446   9.2086  -2.8477   6.7771
 BTJ  O8    O  O     0  -0.491   7.8684  -2.4058   4.2577
 BTJ  C34   C  CH2   0  -0.538   9.4105  -3.1373   8.2666
 BTJ  C35   C  CSP   0   0.162  10.4278  -4.1525   8.5071
 BTJ  C36   C  CSP1  0  -0.471  11.2713  -4.9905   8.6884
 BTJ  H1    H  HCH3  0   0.198  -2.4312   3.3770  -4.7925
 BTJ  H1A   H  HCH3  0   0.262  -2.6746   4.4850  -3.4394
 BTJ  H31   H  HCH3  0   0.264  -1.4202   3.2370  -3.3563
 BTJ  HN1   H  HNH1  0   0.395  -4.0396   1.2484  -5.1719
 BTJ  H56   H  HCH1  0   0.325  -4.4342   2.7127  -3.4961
 BTJ  HN2   H  HNH1  0   0.395   3.2951   2.6060  -3.9968
 BTJ  H4    H  HCH2  0   0.259  -2.4049  -1.1368  -4.5390
 BTJ  H4A   H  HCH2  0   0.231  -3.7228  -1.1480  -5.6950
 BTJ  H5    H  HCH2  0   0.232  -2.5409   0.3166  -7.2306
 BTJ  H5A   H  HCH2  0   0.198  -1.4916  -1.0293  -6.7871
 BTJ  HN5   H  HNH1  0   0.430  -2.9122   1.9885  -1.1234
 BTJ  H6    H  HCH2  0   0.127   0.7743   0.5002  -6.7985
 BTJ  H6A   H  HCH2  0   0.130  -0.4635   1.2354  -7.8219
 BTJ  HN6   H  HNH2  0   0.331  -6.8055   2.9074   0.7405
 BTJ  HN6A  H  HNH2  0   0.350  -6.3245   1.9132  -0.4550
 BTJ  H7    H  HCH2  0   0.184  -0.4657   3.2803  -6.4790
 BTJ  H7A   H  HCH2  0   0.228   1.0933   2.9359  -7.2355
 BTJ  H8    H  HCH2  0   0.214   2.0534   4.3915  -5.3433
 BTJ  H8A   H  HCH2  0   0.151   0.3986   4.5399  -4.7300
 BTJ  H20   H  HCH1  0   0.281   2.4699   2.4310  -1.2164
 BTJ  HO11  H  HOH1  0   0.437  -5.2490   5.0620   0.2721
 BTJ  H40   H  HCH1  0   0.264  -3.1591   3.4379   0.8403
 BTJ  H41   H  HCH1  0   0.262  -4.3570   1.3339   0.6219
 BTJ  H42   H  HCH2  0   0.261  -3.8545   2.3345   2.8717
 BTJ  H42A  H  HCH2  0   0.266  -5.5042   2.9217   2.9456
 BTJ  H44   H  HCR6  0   0.246  -7.3895   1.3066   3.2509
 BTJ  H45   H  HCR6  0   0.241  -8.0926  -0.9011   4.0551
 BTJ  H47   H  HCR6  0   0.252  -4.0273  -2.2644   3.7958
 BTJ  H48   H  HCR6  0   0.240  -3.3532  -0.0677   3.0089
 BTJ  H49   H  HCH2  0   0.283  -5.1806  -4.2710   3.7405
 BTJ  H49A  H  HCH2  0   0.282  -4.9267  -3.6684   5.3830
 BTJ  H51   H  HCR6  0   0.263  -6.0406  -6.4310   3.5493
 BTJ  H52   H  HCR6  0   0.221  -7.3134  -8.3411   4.4479
 BTJ  H53   H  HCR6  0   0.245  -8.4886  -8.1360   6.6176
 BTJ  H54   H  HCR6  0   0.267  -8.3654  -6.0138   7.8847
 BTJ  H55   H  HCR6  0   0.254  -7.0804  -4.1144   6.9961
 BTJ  H46   H  HNH1  0   0.423   3.9110   2.7183   0.5540
 BTJ  H471  H  HCH1  0   0.305   6.4353   4.1284   0.2102
 BTJ  H481  H  HNH2  0   0.403   6.8824   6.2463   0.9483
 BTJ  H491  H  HNH2  0   0.417   5.6604   7.4393   1.1394
 BTJ  H50   H  HCH2  0   0.292   6.4192   4.2021   2.6772
 BTJ  H511  H  HCH2  0   0.283   4.8070   3.5188   2.7186
 BTJ  H521  H  HCH2  0   0.213   5.6571   1.4266   1.6415
 BTJ  H531  H  HCH2  0   0.262   7.2470   2.1409   1.4873
 BTJ  H541  H  HCH2  0   0.165   7.4336   2.2997   3.9616
 BTJ  H551  H  HCH2  0   0.262   5.8116   1.6509   4.1428
 BTJ  H561  H  HCH2  0   0.201   6.5130  -0.4636   3.0364
 BTJ  H57   H  HCH2  0   0.284   8.1348   0.1726   2.8203
 BTJ  H58   H  HNH1  0   0.403   7.6477   0.4498   5.5363
 BTJ  H59   H  HCH2  0   0.275   8.3801  -0.8785   7.0981
 BTJ  H60   H  HCH2  0   0.268   7.1845  -2.1530   7.0064
 BTJ  H61   H  HCH2  0   0.238   8.9371  -3.7701   6.2609
 BTJ  H62   H  HCH2  0   0.255  10.1515  -2.5042   6.3448
 BTJ  H63   H  HCH2  0   0.295   9.6934  -2.2192   8.7909
 BTJ  H64   H  HCH2  0   0.232   8.4674  -3.4654   8.7110
 BTJ  H65   H  H     0   0.268  12.0180  -5.7319   8.8557
 BTJ  C12   C  CR6   0   0.114   3.1308   0.1127  -2.8119
 BTJ  C13   C  CR16  0  -0.200   3.7756  -0.8835  -3.5453
 BTJ  C14   C  CR16  0  -0.304   3.0557  -1.8202  -4.2627
 BTJ  C15   C  CR6   0   0.021   1.6605  -1.7930  -4.2589
 BTJ  C16   C  CR16  0  -0.302   1.0114  -0.7904  -3.5405
 BTJ  C17   C  CR16  0  -0.243   1.7401   0.1456  -2.8254
 BTJ  C18   C  C     0   0.328   0.9297  -2.7908  -5.0814
 BTJ  C19   C  CR6   0  -0.058  -0.4228  -3.2507  -4.6624
 BTJ  C20   C  CR16  0  -0.263  -1.2871  -3.7590  -5.6353
 BTJ  C21   C  CR16  0  -0.308  -2.5444  -4.2193  -5.2849
 BTJ  C22   C  CR16  0  -0.162  -2.9457  -4.2008  -3.9538
 BTJ  C23   C  CR16  0  -0.341  -2.0844  -3.7226  -2.9769
 BTJ  C37   C  CR16  0  -0.183  -0.8293  -3.2468  -3.3284
 BTJ  O5    O  O     0  -0.343   1.4323  -3.2301  -6.0988
 BTJ  H571  H  HCH2  0   0.274   4.9389   1.1978  -2.5158
 BTJ  H581  H  HCH2  0   0.242   4.1547   0.7073  -1.0368
 BTJ  H591  H  HCR6  0   0.271   4.8584  -0.9230  -3.5566
 BTJ  H601  H  HCR6  0   0.214   3.5816  -2.5833  -4.8211
 BTJ  H611  H  HCR6  0   0.282  -0.0667  -0.7053  -3.5522
 BTJ  H621  H  HCR6  0   0.237   1.1988   0.9136  -2.2889
 BTJ  H631  H  HCR6  0   0.255  -0.9793  -3.7770  -6.6727
 BTJ  H641  H  HCR6  0   0.268  -3.2132  -4.5938  -6.0485
 BTJ  H651  H  HCR6  0   0.269  -3.9280  -4.5625  -3.6793
 BTJ  H66   H  HCR6  0   0.222  -2.3877  -3.7205  -1.9386
 BTJ  H67   H  HCR6  0   0.294  -0.1629  -2.8913  -2.5542

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
 BTJ  C1   C2    single    1.530  0.020  1.530
 BTJ  C1   H1    single    0.939  0.020  1.096
 BTJ  C1   H1A   single    0.939  0.020  1.096
 BTJ  C1   H31   single    0.939  0.020  1.096
 BTJ  N1   C4    single    1.445  0.020  1.445
 BTJ  N1   HN1   single    0.868  0.020  1.013
 BTJ  C2   N5    single    1.444  0.020  1.444
 BTJ  C2   C3    single    1.525  0.020  1.525
 BTJ  C2   H56   single    0.939  0.020  1.096
 BTJ  N2   C10   single    1.434  0.020  1.434
 BTJ  N2   HN2   single    0.868  0.020  1.013
 BTJ  O2   C5    single    1.400  0.020  1.400
 BTJ  O2   C6    single    1.404  0.020  1.404
 BTJ  C3   N1    single    1.340  0.020  1.340
 BTJ  C3   O1    double    1.222  0.020  1.222
 BTJ  O3   C8    single    1.402  0.020  1.402
 BTJ  C4   C5    single    1.520  0.020  1.520
 BTJ  C4   H4    single    0.939  0.020  1.096
 BTJ  C4   H4A   single    0.939  0.020  1.096
 BTJ  C5   H5    single    0.939  0.020  1.096
 BTJ  C5   H5A   single    0.939  0.020  1.096
 BTJ  N5   C39   single    1.334  0.020  1.334
 BTJ  N5   HN5   single    0.868  0.020  1.013
 BTJ  C6   C7    single    1.509  0.020  1.509
 BTJ  C6   H6    single    0.939  0.020  1.096
 BTJ  C6   H6A   single    0.939  0.020  1.096
 BTJ  N6   C41   single    1.448  0.020  1.448
 BTJ  N6   HN6   single    0.868  0.020  1.013
 BTJ  N6   HN6A  single    0.868  0.020  1.013
 BTJ  C7   O3    single    1.405  0.020  1.405
 BTJ  C7   H7    single    0.939  0.020  1.096
 BTJ  C7   H7A   single    0.939  0.020  1.096
 BTJ  C8   C9    single    1.519  0.020  1.519
 BTJ  C8   H8    single    0.939  0.020  1.096
 BTJ  C8   H8A   single    0.939  0.020  1.096
 BTJ  C9   N2    single    1.343  0.020  1.343
 BTJ  C9   O4    double    1.221  0.020  1.221
 BTJ  C10  C25   single    1.536  0.020  1.536
 BTJ  C10  C11   single    1.529  0.020  1.529
 BTJ  C10  H20   single    0.939  0.020  1.096
 BTJ  O10  C49   single    1.418  0.020  1.418
 BTJ  C11  N3    single    1.343  0.020  1.343
 BTJ  C11  O6    double    1.217  0.020  1.217
 BTJ  O11  C40   single    1.400  0.020  1.400
 BTJ  O11  HO11  single    0.832  0.020  0.971
 BTJ  C25  C12   single    1.506  0.020  1.506
 BTJ  C39  O9    double    1.226  0.020  1.226
 BTJ  C39  C40   single    1.527  0.020  1.527
 BTJ  C40  C41   single    1.546  0.020  1.546
 BTJ  C40  H40   single    0.939  0.020  1.096
 BTJ  C41  C42   single    1.533  0.020  1.533
 BTJ  C41  H41   single    0.939  0.020  1.096
 BTJ  C42  C43   single    1.501  0.020  1.501
 BTJ  C42  H42   single    0.939  0.020  1.096
 BTJ  C42  H42A  single    0.939  0.020  1.096
 BTJ  C43  C48   aromatic  1.388  0.020  1.388
 BTJ  C43  C44   aromatic  1.395  0.020  1.395
 BTJ  C44  C45   aromatic  1.383  0.020  1.383
 BTJ  C44  H44   single    0.929  0.020  1.085
 BTJ  C45  C46   aromatic  1.396  0.020  1.396
 BTJ  C45  H45   single    0.929  0.020  1.085
 BTJ  C46  O10   single    1.351  0.020  1.351
 BTJ  C47  C46   aromatic  1.391  0.020  1.391
 BTJ  C47  H47   single    0.929  0.020  1.085
 BTJ  C48  C47   aromatic  1.392  0.020  1.392
 BTJ  C48  H48   single    0.929  0.020  1.085
 BTJ  C49  C50   single    1.500  0.020  1.500
 BTJ  C49  H49   single    0.939  0.020  1.096
 BTJ  C49  H49A  single    0.939  0.020  1.096
 BTJ  C50  C51   aromatic  1.390  0.020  1.390
 BTJ  C50  C55   aromatic  1.394  0.020  1.394
 BTJ  C51  C52   aromatic  1.390  0.020  1.390
 BTJ  C51  H51   single    0.929  0.020  1.085
 BTJ  C52  C53   aromatic  1.387  0.020  1.387
 BTJ  C52  H52   single    0.929  0.020  1.085
 BTJ  C53  H53   single    0.929  0.020  1.085
 BTJ  C54  C53   aromatic  1.391  0.020  1.391
 BTJ  C54  H54   single    0.929  0.020  1.085
 BTJ  C55  C54   aromatic  1.386  0.020  1.386
 BTJ  C55  H55   single    0.929  0.020  1.085
 BTJ  N3   C26   single    1.438  0.020  1.438
 BTJ  N3   H46   single    0.868  0.020  1.013
 BTJ  C26  C24   single    1.531  0.020  1.531
 BTJ  C26  C27   single    1.530  0.020  1.530
 BTJ  C26  H471  single    0.939  0.020  1.096
 BTJ  C24  O7    double    1.219  0.020  1.219
 BTJ  C24  N4    single    1.339  0.020  1.339
 BTJ  N4   H481  single    0.868  0.020  1.013
 BTJ  N4   H491  single    0.868  0.020  1.013
 BTJ  C27  C28   single    1.525  0.020  1.525
 BTJ  C27  H50   single    0.939  0.020  1.096
 BTJ  C27  H511  single    0.939  0.020  1.096
 BTJ  C28  C29   single    1.523  0.020  1.523
 BTJ  C28  H521  single    0.939  0.020  1.096
 BTJ  C28  H531  single    0.939  0.020  1.096
 BTJ  C29  C30   single    1.520  0.020  1.520
 BTJ  C29  H541  single    0.939  0.020  1.096
 BTJ  C29  H551  single    0.939  0.020  1.096
 BTJ  C30  N7    single    1.448  0.020  1.448
 BTJ  C30  H561  single    0.939  0.020  1.096
 BTJ  C30  H57   single    0.939  0.020  1.096
 BTJ  N7   C32   single    1.341  0.020  1.341
 BTJ  N7   H58   single    0.868  0.020  1.013
 BTJ  C32  C31   single    1.515  0.020  1.515
 BTJ  C32  O8    double    1.225  0.020  1.225
 BTJ  C31  C33   single    1.523  0.020  1.523
 BTJ  C31  H59   single    0.939  0.020  1.096
 BTJ  C31  H60   single    0.939  0.020  1.096
 BTJ  C33  C34   single    1.531  0.020  1.531
 BTJ  C33  H61   single    0.939  0.020  1.096
 BTJ  C33  H62   single    0.939  0.020  1.096
 BTJ  C34  C35   single    1.457  0.020  1.457
 BTJ  C34  H63   single    0.939  0.020  1.096
 BTJ  C34  H64   single    0.939  0.020  1.096
 BTJ  C35  C36   triple    1.203  0.020  1.203
 BTJ  C36  H65   single    0.913  0.020  1.066
 BTJ  C12  C13   aromatic  1.395  0.020  1.395
 BTJ  C13  C14   aromatic  1.382  0.020  1.382
 BTJ  C14  C15   aromatic  1.395  0.020  1.395
 BTJ  C15  C16   aromatic  1.394  0.020  1.394
 BTJ  C15  C18   single    1.485  0.020  1.485
 BTJ  C16  C17   aromatic  1.385  0.020  1.385
 BTJ  C17  C12   aromatic  1.391  0.020  1.391
 BTJ  C18  C19   single    1.489  0.020  1.489
 BTJ  C18  O5    double    1.217  0.020  1.217
 BTJ  C19  C20   aromatic  1.397  0.020  1.397
 BTJ  C20  C21   aromatic  1.384  0.020  1.384
 BTJ  C21  C22   aromatic  1.390  0.020  1.390
 BTJ  C22  C23   aromatic  1.387  0.020  1.387
 BTJ  C23  C37   aromatic  1.388  0.020  1.388
 BTJ  C37  C19   aromatic  1.395  0.020  1.395
 BTJ  C25  H571  single    0.939  0.020  1.096
 BTJ  C25  H581  single    0.939  0.020  1.096
 BTJ  C13  H591  single    0.929  0.020  1.085
 BTJ  C14  H601  single    0.929  0.020  1.085
 BTJ  C16  H611  single    0.929  0.020  1.085
 BTJ  C17  H621  single    0.929  0.020  1.085
 BTJ  C20  H631  single    0.929  0.020  1.085
 BTJ  C21  H641  single    0.929  0.020  1.085
 BTJ  C22  H651  single    0.929  0.020  1.085
 BTJ  C23  H66   single    0.929  0.020  1.085
 BTJ  C37  H67   single    0.929  0.020  1.085

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
 BTJ  H31   C1   H1A   108.82  3.000
 BTJ  H31   C1   H1    107.94  3.000
 BTJ  H1A   C1   H1    108.31  3.000
 BTJ  H31   C1   C2    110.92  3.000
 BTJ  H1A   C1   C2    110.11  3.000
 BTJ  H1    C1   C2    110.66  3.000
 BTJ  HN1   N1   C4    116.94  3.000
 BTJ  HN1   N1   C3    117.85  3.000
 BTJ  C4    N1   C3    122.96  3.000
 BTJ  H56   C2   N5    108.47  3.000
 BTJ  H56   C2   C3    110.10  3.000
 BTJ  N5    C2   C3    107.97  3.000
 BTJ  H56   C2   C1    109.12  3.000
 BTJ  C3    C2   C1    108.98  3.000
 BTJ  N5    C2   C1    112.18  3.000
 BTJ  HN2   N2   C10   118.07  3.000
 BTJ  HN2   N2   C9    118.62  3.000
 BTJ  C10   N2   C9    122.82  3.000
 BTJ  C6    O2   C5    114.43  3.000
 BTJ  C2    C3   O1    120.65  3.000
 BTJ  O1    C3   N1    124.54  3.000
 BTJ  C2    C3   N1    114.79  3.000
 BTJ  C8    O3   C7    113.11  3.000
 BTJ  H4A   C4   H4    107.13  3.000
 BTJ  H4A   C4   C5    109.13  3.000
 BTJ  H4    C4   C5    110.55  3.000
 BTJ  H4A   C4   N1    110.04  3.000
 BTJ  H4    C4   N1    108.30  3.000
 BTJ  C5    C4   N1    111.59  3.000
 BTJ  H5A   C5   H5    106.63  3.000
 BTJ  H5A   C5   C4    108.48  3.000
 BTJ  H5    C5   C4    110.19  3.000
 BTJ  H5A   C5   O2    112.38  3.000
 BTJ  H5    C5   O2    110.64  3.000
 BTJ  C4    C5   O2    108.50  3.000
 BTJ  HN5   N5   C39   119.80  3.000
 BTJ  HN5   N5   C2    116.46  3.000
 BTJ  C39   N5   C2    123.64  3.000
 BTJ  H6A   C6   H6    107.03  3.000
 BTJ  H6A   C6   C7    106.98  3.000
 BTJ  H6    C6   C7    110.72  3.000
 BTJ  H6A   C6   O2    111.49  3.000
 BTJ  H6    C6   O2    110.77  3.000
 BTJ  C7    C6   O2    109.76  3.000
 BTJ  HN6A  N6   HN6   107.03  3.000
 BTJ  HN6A  N6   C41   111.31  3.000
 BTJ  HN6   N6   C41   110.32  3.000
 BTJ  H7A   C7   H7    106.99  3.000
 BTJ  H7A   C7   C6    108.78  3.000
 BTJ  H7    C7   C6    109.20  3.000
 BTJ  H7A   C7   O3    111.18  3.000
 BTJ  H7    C7   O3    110.61  3.000
 BTJ  C6    C7   O3    110.00  3.000
 BTJ  H8A   C8   H8    107.46  3.000
 BTJ  H8A   C8   C9    108.62  3.000
 BTJ  H8    C8   C9    110.40  3.000
 BTJ  H8A   C8   O3    111.95  3.000
 BTJ  H8    C8   O3    111.69  3.000
 BTJ  C9    C8   O3    106.70  3.000
 BTJ  C8    C9   O4    122.67  3.000
 BTJ  O4    C9   N2    123.25  3.000
 BTJ  C8    C9   N2    114.05  3.000
 BTJ  H20   C10  C25   109.15  3.000
 BTJ  H20   C10  C11   108.45  3.000
 BTJ  C25   C10  C11   109.07  3.000
 BTJ  H20   C10  N2    108.29  3.000
 BTJ  C11   C10  N2    111.18  3.000
 BTJ  C25   C10  N2    110.65  3.000
 BTJ  C49   O10  C46   118.53  3.000
 BTJ  O6    C11  N3    123.11  3.000
 BTJ  O6    C11  C10   122.44  3.000
 BTJ  N3    C11  C10   114.42  3.000
 BTJ  HO11  O11  C40   106.58  3.000
 BTJ  H581  C25  H571  105.82  3.000
 BTJ  H581  C25  C12   109.30  3.000
 BTJ  H571  C25  C12   108.93  3.000
 BTJ  H581  C25  C10   108.45  3.000
 BTJ  H571  C25  C10   109.39  3.000
 BTJ  C12   C25  C10   114.58  3.000
 BTJ  C40   C39  O9    119.95  3.000
 BTJ  C40   C39  N5    116.10  3.000
 BTJ  O9    C39  N5    123.94  3.000
 BTJ  H40   C40  C41   108.51  3.000
 BTJ  H40   C40  C39   108.45  3.000
 BTJ  C41   C40  C39   110.24  3.000
 BTJ  H40   C40  O11   109.58  3.000
 BTJ  C41   C40  O11   111.07  3.000
 BTJ  C39   C40  O11   108.94  3.000
 BTJ  H41   C41  C42   107.52  3.000
 BTJ  H41   C41  C40   107.50  3.000
 BTJ  C42   C41  C40   109.95  3.000
 BTJ  H41   C41  N6    107.57  3.000
 BTJ  C42   C41  N6    109.91  3.000
 BTJ  C40   C41  N6    114.13  3.000
 BTJ  H42A  C42  H42   106.57  3.000
 BTJ  H42A  C42  C43   110.30  3.000
 BTJ  H42   C42  C43   109.49  3.000
 BTJ  H42A  C42  C41   109.07  3.000
 BTJ  H42   C42  C41   109.00  3.000
 BTJ  C43   C42  C41   112.24  3.000
 BTJ  C48   C43  C44   117.45  3.000
 BTJ  C44   C43  C42   121.74  3.000
 BTJ  C48   C43  C42   120.79  3.000
 BTJ  H44   C44  C45   118.89  3.000
 BTJ  H44   C44  C43   119.63  3.000
 BTJ  C45   C44  C43   121.48  3.000
 BTJ  H45   C45  C46   119.38  3.000
 BTJ  H45   C45  C44   120.32  3.000
 BTJ  C46   C45  C44   120.30  3.000
 BTJ  C47   C46  C45   119.15  3.000
 BTJ  C47   C46  O10   124.64  3.000
 BTJ  C45   C46  O10   116.21  3.000
 BTJ  H47   C47  C48   118.78  3.000
 BTJ  C48   C47  C46   119.54  3.000
 BTJ  H47   C47  C46   121.68  3.000
 BTJ  H48   C48  C47   118.44  3.000
 BTJ  H48   C48  C43   119.47  3.000
 BTJ  C47   C48  C43   122.08  3.000
 BTJ  H49A  C49  H49   107.53  3.000
 BTJ  H49A  C49  C50   110.40  3.000
 BTJ  H49   C49  C50   110.22  3.000
 BTJ  H49A  C49  O10   110.18  3.000
 BTJ  H49   C49  O10   110.76  3.000
 BTJ  C50   C49  O10   107.77  3.000
 BTJ  C55   C50  C51   119.06  3.000
 BTJ  C55   C50  C49   120.30  3.000
 BTJ  C51   C50  C49   120.64  3.000
 BTJ  H51   C51  C52   119.74  3.000
 BTJ  H51   C51  C50   119.63  3.000
 BTJ  C52   C51  C50   120.63  3.000
 BTJ  H52   C52  C53   120.24  3.000
 BTJ  H52   C52  C51   119.79  3.000
 BTJ  C53   C52  C51   119.97  3.000
 BTJ  H53   C53  C54   120.09  3.000
 BTJ  C54   C53  C52   119.74  3.000
 BTJ  H53   C53  C52   120.17  3.000
 BTJ  H54   C54  C55   119.83  3.000
 BTJ  C55   C54  C53   120.15  3.000
 BTJ  H54   C54  C53   120.02  3.000
 BTJ  H55   C55  C54   119.56  3.000
 BTJ  H55   C55  C50   120.00  3.000
 BTJ  C54   C55  C50   120.44  3.000
 BTJ  H46   N3   C26   118.19  3.000
 BTJ  H46   N3   C11   118.91  3.000
 BTJ  C26   N3   C11   121.57  3.000
 BTJ  H471  C26  C27   108.40  3.000
 BTJ  H471  C26  C24   108.91  3.000
 BTJ  C27   C26  C24   109.98  3.000
 BTJ  H471  C26  N3    108.60  3.000
 BTJ  C27   C26  N3    110.53  3.000
 BTJ  C24   C26  N3    110.38  3.000
 BTJ  N4    C24  O7    123.94  3.000
 BTJ  N4    C24  C26   114.25  3.000
 BTJ  O7    C24  C26   121.77  3.000
 BTJ  H491  N4   H481  117.31  3.000
 BTJ  H491  N4   C24   120.69  3.000
 BTJ  H481  N4   C24   121.98  3.000
 BTJ  H511  C27  H50   106.38  3.000
 BTJ  H511  C27  C28   110.15  3.000
 BTJ  H50   C27  C28   109.22  3.000
 BTJ  H511  C27  C26   109.62  3.000
 BTJ  H50   C27  C26   108.07  3.000
 BTJ  C28   C27  C26   113.15  3.000
 BTJ  H531  C28  H521  106.24  3.000
 BTJ  H531  C28  C29   109.68  3.000
 BTJ  H521  C28  C29   109.12  3.000
 BTJ  H531  C28  C27   109.35  3.000
 BTJ  H521  C28  C27   110.33  3.000
 BTJ  C29   C28  C27   111.96  3.000
 BTJ  H551  C29  H541  106.74  3.000
 BTJ  H551  C29  C30   109.28  3.000
 BTJ  H541  C29  C30   109.77  3.000
 BTJ  H551  C29  C28   109.75  3.000
 BTJ  H541  C29  C28   109.42  3.000
 BTJ  C30   C29  C28   111.75  3.000
 BTJ  H57   C30  H561  106.75  3.000
 BTJ  H57   C30  N7    110.44  3.000
 BTJ  H561  C30  N7    109.33  3.000
 BTJ  H57   C30  C29   109.85  3.000
 BTJ  H561  C30  C29   109.69  3.000
 BTJ  N7    C30  C29   110.69  3.000
 BTJ  H58   N7   C32   118.67  3.000
 BTJ  H58   N7   C30   117.98  3.000
 BTJ  C32   N7   C30   123.33  3.000
 BTJ  O8    C32  C31   122.16  3.000
 BTJ  O8    C32  N7    122.54  3.000
 BTJ  C31   C32  N7    115.29  3.000
 BTJ  H60   C31  H59   106.19  3.000
 BTJ  H60   C31  C33   109.50  3.000
 BTJ  H59   C31  C33   110.31  3.000
 BTJ  H60   C31  C32   107.24  3.000
 BTJ  H59   C31  C32   110.73  3.000
 BTJ  C33   C31  C32   112.62  3.000
 BTJ  H62   C33  H61   107.05  3.000
 BTJ  H62   C33  C34   109.31  3.000
 BTJ  H61   C33  C34   109.46  3.000
 BTJ  H62   C33  C31   110.11  3.000
 BTJ  H61   C33  C31   109.87  3.000
 BTJ  C34   C33  C31   110.96  3.000
 BTJ  H64   C34  H63   106.27  3.000
 BTJ  H64   C34  C35   109.03  3.000
 BTJ  H63   C34  C35   108.96  3.000
 BTJ  H64   C34  C33   109.80  3.000
 BTJ  H63   C34  C33   109.97  3.000
 BTJ  C35   C34  C33   112.61  3.000
 BTJ  C36   C35  C34   180.00  3.000
 BTJ  H65   C36  C35   180.00  3.000
 BTJ  C17   C12  C13   118.29  3.000
 BTJ  C17   C12  C25   122.67  3.000
 BTJ  C13   C12  C25   119.04  3.000
 BTJ  H591  C13  C14   119.37  3.000
 BTJ  H591  C13  C12   119.56  3.000
 BTJ  C14   C13  C12   121.07  3.000
 BTJ  H601  C14  C15   120.08  3.000
 BTJ  H601  C14  C13   119.51  3.000
 BTJ  C15   C14  C13   120.41  3.000
 BTJ  C18   C15  C16   122.65  3.000
 BTJ  C18   C15  C14   118.51  3.000
 BTJ  C16   C15  C14   118.75  3.000
 BTJ  H611  C16  C17   118.49  3.000
 BTJ  H611  C16  C15   121.01  3.000
 BTJ  C17   C16  C15   120.48  3.000
 BTJ  H621  C17  C16   118.20  3.000
 BTJ  H621  C17  C12   120.80  3.000
 BTJ  C16   C17  C12   120.99  3.000
 BTJ  O5    C18  C19   119.94  3.000
 BTJ  O5    C18  C15   120.15  3.000
 BTJ  C19   C18  C15   119.91  3.000
 BTJ  C37   C19  C20   119.13  3.000
 BTJ  C37   C19  C18   122.22  3.000
 BTJ  C20   C19  C18   118.59  3.000
 BTJ  H631  C20  C21   119.71  3.000
 BTJ  H631  C20  C19   119.84  3.000
 BTJ  C21   C20  C19   120.45  3.000
 BTJ  H641  C21  C22   120.12  3.000
 BTJ  H641  C21  C20   119.87  3.000
 BTJ  C22   C21  C20   120.01  3.000
 BTJ  H651  C22  C23   120.01  3.000
 BTJ  H651  C22  C21   120.03  3.000
 BTJ  C23   C22  C21   119.96  3.000
 BTJ  H66   C23  C37   119.74  3.000
 BTJ  H66   C23  C22   120.16  3.000
 BTJ  C37   C23  C22   120.09  3.000
 BTJ  H67   C37  C23   119.26  3.000
 BTJ  H67   C37  C19   120.40  3.000
 BTJ  C23   C37  C19   120.33  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
 BTJ  CONST_01  C46   C47  C48  C43     0.00   0.0  0
 BTJ  CONST_02  C46   C45  C44  C43     0.00   0.0  0
 BTJ  CONST_03  C47   C48  C43  C44     0.00   0.0  0
 BTJ  CONST_04  C47   C46  C45  C44     0.00   0.0  0
 BTJ  CONST_05  C48   C43  C44  C45     0.00   0.0  0
 BTJ  CONST_06  C48   C47  C46  C45     0.00   0.0  0
 BTJ  CONST_07  C53   C52  C51  C50     0.00   0.0  0
 BTJ  CONST_08  C53   C54  C55  C50     0.00   0.0  0
 BTJ  CONST_09  C54   C55  C50  C51     0.00   0.0  0
 BTJ  CONST_10  C54   C53  C52  C51     0.00   0.0  0
 BTJ  CONST_11  C55   C50  C51  C52     0.00   0.0  0
 BTJ  CONST_12  C55   C54  C53  C52     0.00   0.0  0
 BTJ  CONST_13  C15   C14  C13  C12     0.00   0.0  0
 BTJ  CONST_14  C15   C16  C17  C12     0.00   0.0  0
 BTJ  CONST_15  C16   C17  C12  C13     0.00   0.0  0
 BTJ  CONST_16  C16   C15  C14  C13     0.00   0.0  0
 BTJ  CONST_17  C17   C12  C13  C14     0.00   0.0  0
 BTJ  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 BTJ  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 BTJ  CONST_20  C22   C23  C37  C19     0.00   0.0  0
 BTJ  CONST_21  C23   C37  C19  C20     0.00   0.0  0
 BTJ  CONST_22  C23   C22  C21  C20     0.00   0.0  0
 BTJ  CONST_23  C37   C19  C20  C21     0.00   0.0  0
 BTJ  CONST_24  C37   C23  C22  C21     0.00   0.0  0
 BTJ  CONST_25  C44   C45  C46  O10   180.00   0.0  0
 BTJ  CONST_26  C48   C47  C46  O10   180.00   0.0  0
 BTJ  CONST_27  C14   C13  C12  C25   180.00   0.0  0
 BTJ  CONST_28  C16   C17  C12  C25   180.00   0.0  0
 BTJ  CONST_29  C47   C48  C43  C42   180.00   0.0  0
 BTJ  CONST_30  C45   C44  C43  C42   180.00   0.0  0
 BTJ  CONST_31  C52   C51  C50  C49   180.00   0.0  0
 BTJ  CONST_32  C54   C55  C50  C49   180.00   0.0  0
 BTJ  CONST_33  C18   C15  C14  C13   180.00   0.0  0
 BTJ  CONST_34  C18   C15  C16  C17   180.00   0.0  0
 BTJ  CONST_35  C21   C20  C19  C18   180.00   0.0  0
 BTJ  CONST_36  C23   C37  C19  C18   180.00   0.0  0
 BTJ  CONST_37  H47   C47  C48  C43   180.00   0.0  0
 BTJ  CONST_38  H45   C45  C44  C43   180.00   0.0  0
 BTJ  CONST_39  H48   C48  C43  C44   180.00   0.0  0
 BTJ  CONST_40  H44   C44  C45  C46   180.00   0.0  0
 BTJ  CONST_41  H52   C52  C51  C50   180.00   0.0  0
 BTJ  CONST_42  H54   C54  C55  C50   180.00   0.0  0
 BTJ  CONST_43  H55   C55  C50  C51   180.00   0.0  0
 BTJ  CONST_44  H53   C53  C52  C51   180.00   0.0  0
 BTJ  CONST_45  H51   C51  C52  C53   180.00   0.0  0
 BTJ  CONST_46  H601  C14  C13  C12   180.00   0.0  0
 BTJ  CONST_47  H611  C16  C17  C12   180.00   0.0  0
 BTJ  CONST_48  H621  C17  C12  C13   180.00   0.0  0
 BTJ  CONST_49  H591  C13  C14  C15   180.00   0.0  0
 BTJ  CONST_50  H641  C21  C20  C19   180.00   0.0  0
 BTJ  CONST_51  H66   C23  C37  C19   180.00   0.0  0
 BTJ  CONST_52  H67   C37  C19  C20   180.00   0.0  0
 BTJ  CONST_53  H651  C22  C21  C20   180.00   0.0  0
 BTJ  CONST_54  H631  C20  C21  C22   180.00   0.0  0
 BTJ  CONST_56  O9    C39  N5   C2      0.00   0.0  0
 BTJ  CONST_57  C40   C39  N5   C2    180.00   0.0  0
 BTJ  CONST_59  C10   N2   C9   O4      0.00   0.0  0
 BTJ  CONST_60  C10   N2   C9   C8    180.00   0.0  0
 BTJ  CONST_61  C26   N3   C11  C10   180.00   0.0  0
 BTJ  CONST_62  C26   N3   C11  O6      0.00   0.0  0
 BTJ  CONST_63  C31   C32  N7   C30   180.00   0.0  0
 BTJ  CONST_64  O8    C32  N7   C30     0.00   0.0  0
 BTJ  CONST_65  HN1   N1   C3   O1    180.00   0.0  0
 BTJ  CONST_66  HN2   N2   C9   O4    180.00   0.0  0
 BTJ  CONST_67  HN5   N5   C39  O9    180.00   0.0  0
 BTJ  CONST_68  H46   N3   C11  C10     0.00   0.0  0
 BTJ  CONST_69  H481  N4   C24  C26     0.00   0.0  0
 BTJ  CONST_70  H491  N4   C24  C26   180.00   0.0  0
 BTJ  CONST_71  H58   N7   C32  C31     0.00   0.0  0
 BTJ  Var_01    C19   C18  C15  C14   150.83  30.0  2
 BTJ  Var_02    C20   C19  C18  C15   156.09  30.0  2
 BTJ  Var_03    C13   C12  C25  C10   149.47  30.0  2
 BTJ  Var_04    C51   C50  C49  O10   116.51  30.0  2
 BTJ  Var_05    C48   C43  C42  C41    88.47  30.0  2
 BTJ  Var_06    C50   C49  O10  C46   177.41  30.0  3
 BTJ  Var_07    O2    C5   C4   N1     51.03  30.0  3
 BTJ  Var_08    O3    C8   C9   N2     58.67  30.0  2
 BTJ  Var_09    O3    C7   C6   O2     63.24  30.0  3
 BTJ  Var_10    C5    C4   N1   C3   -101.31  30.0  3
 BTJ  Var_11    C7    C6   O2   C5    151.49  30.0  3
 BTJ  Var_12    C9    C8   O3   C7    173.16  30.0  3
 BTJ  Var_13    C29   C28  C27  C26   175.14  30.0  3
 BTJ  Var_14    C30   C29  C28  C27   177.71  30.0  3
 BTJ  Var_15    N7    C30  C29  C28   179.54  30.0  3
 BTJ  Var_16    C32   N7   C30  C29   167.06  30.0  3
 BTJ  Var_17    C33   C31  C32  N7   -142.91  30.0  3
 BTJ  Var_18    C34   C33  C31  C32  -177.98  30.0  3
 BTJ  Var_19    C35   C34  C33  C31   179.12  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
 BTJ  chir_01  C2   C1   N5   C3   positiv
 BTJ  chir_02  C10  N2   C25  C11  negativ
 BTJ  chir_03  C40  O11  C39  C41  positiv
 BTJ  chir_04  C41  N6   C42  C40  positiv
 BTJ  chir_05  C26  N3   C24  C27  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BTJ  plan-1   O10   0.020
 BTJ  plan-1   C42   0.020
 BTJ  plan-1   C43   0.020
 BTJ  plan-1   C44   0.020
 BTJ  plan-1   C45   0.020
 BTJ  plan-1   C46   0.020
 BTJ  plan-1   C47   0.020
 BTJ  plan-1   C48   0.020
 BTJ  plan-1   H44   0.020
 BTJ  plan-1   H45   0.020
 BTJ  plan-1   H47   0.020
 BTJ  plan-1   H48   0.020
 BTJ  plan-2   C30   0.020
 BTJ  plan-2   N7    0.020
 BTJ  plan-2   C32   0.020
 BTJ  plan-2   C31   0.020
 BTJ  plan-2   O8    0.020
 BTJ  plan-2   H58   0.020
 BTJ  plan-3   C15   0.020
 BTJ  plan-3   C18   0.020
 BTJ  plan-3   C19   0.020
 BTJ  plan-3   O5    0.020
 BTJ  plan-4   C49   0.020
 BTJ  plan-4   C50   0.020
 BTJ  plan-4   C51   0.020
 BTJ  plan-4   C52   0.020
 BTJ  plan-4   C53   0.020
 BTJ  plan-4   C54   0.020
 BTJ  plan-4   C55   0.020
 BTJ  plan-4   H51   0.020
 BTJ  plan-4   H52   0.020
 BTJ  plan-4   H53   0.020
 BTJ  plan-4   H54   0.020
 BTJ  plan-4   H55   0.020
 BTJ  plan-5   C25   0.020
 BTJ  plan-5   C12   0.020
 BTJ  plan-5   C13   0.020
 BTJ  plan-5   C14   0.020
 BTJ  plan-5   C15   0.020
 BTJ  plan-5   C16   0.020
 BTJ  plan-5   C17   0.020
 BTJ  plan-5   C18   0.020
 BTJ  plan-5   H591  0.020
 BTJ  plan-5   H601  0.020
 BTJ  plan-5   H611  0.020
 BTJ  plan-5   H621  0.020
 BTJ  plan-6   C18   0.020
 BTJ  plan-6   C19   0.020
 BTJ  plan-6   C20   0.020
 BTJ  plan-6   C21   0.020
 BTJ  plan-6   C22   0.020
 BTJ  plan-6   C23   0.020
 BTJ  plan-6   C37   0.020
 BTJ  plan-6   H631  0.020
 BTJ  plan-6   H641  0.020
 BTJ  plan-6   H651  0.020
 BTJ  plan-6   H66   0.020
 BTJ  plan-6   H67   0.020
 BTJ  plan-7   N1    0.020
 BTJ  plan-7   O1    0.020
 BTJ  plan-7   C2    0.020
 BTJ  plan-7   C3    0.020
 BTJ  plan-7   C4    0.020
 BTJ  plan-7   HN1   0.020
 BTJ  plan-8   N2    0.020
 BTJ  plan-8   O4    0.020
 BTJ  plan-8   C8    0.020
 BTJ  plan-8   C9    0.020
 BTJ  plan-8   C10   0.020
 BTJ  plan-8   HN2   0.020
 BTJ  plan-9   C10   0.020
 BTJ  plan-9   C11   0.020
 BTJ  plan-9   N3    0.020
 BTJ  plan-9   O6    0.020
 BTJ  plan-9   C26   0.020
 BTJ  plan-9   H46   0.020
 BTJ  plan-10  C2    0.020
 BTJ  plan-10  N5    0.020
 BTJ  plan-10  O9    0.020
 BTJ  plan-10  C39   0.020
 BTJ  plan-10  C40   0.020
 BTJ  plan-10  HN5   0.020
 BTJ  plan-11  C26   0.020
 BTJ  plan-11  C24   0.020
 BTJ  plan-11  O7    0.020
 BTJ  plan-11  N4    0.020
 BTJ  plan-11  H481  0.020
 BTJ  plan-11  H491  0.020

