# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 14:35:05 2020
#   Inital geometry file: a 404 line input string
#   Ligand name: "(2S,3R)-1-{[(1S,6S,9S,15S,18S,21S,24S,25R,29S,32S,37S)-15-benzyl-37-carboxy-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2~6,29~.0~9,13~]hexatetracont-24-yl]amino}-3-hydroxy-1-oxobutan-2-aminium (non-preferred name)"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CC(NC(=O)C3CC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5)NC(=O)C6CCCN6C(=O)C(NC2=O)Cc7ccccc7)C(=O)O)CC(C)C)NC(=O)C(C(C)O)[NH3+]
#
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
 FRN  FRN  "24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-YLMETHYL)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,23,27,30,33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-7,13,16,19,22,31,34,36,40,46-DECAAZATETRACYCLO[16.16.10.2<6,29>.0<9,13>]HEXATETRACONTANE-37-CARBOXYLIC ACID"  ligand  170  91  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FRN
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
 FRN  N     N  NT3    1  -0.781  -4.9589  -6.4944  -0.6061
 FRN  CA    C  CH1    0  -0.277  -4.0959  -5.6627  -1.4753
 FRN  C     C  C      0   0.588  -2.8919  -5.2277  -0.6503
 FRN  O     O  O      0  -0.458  -2.9081  -5.2682   0.5657
 FRN  CB    C  CH1    0   0.022  -4.9116  -4.4557  -1.9941
 FRN  OG1   O  OH1    0  -0.695  -5.4923  -3.7813  -0.9152
 FRN  CG2   C  CH3    0  -0.686  -5.9941  -4.8968  -2.9652
 FRN  N1    N  NH1    0  -0.645  -1.8546  -4.8071  -1.3916
 FRN  C1    C  CH1    0  -0.256  -0.6528  -4.2390  -0.8321
 FRN  C11   C  C      0   0.600  -0.5167  -2.7999  -1.3318
 FRN  O3    O  O      0  -0.508  -0.0558  -2.6163  -2.4588
 FRN  C21   C  CH1    0   0.058   0.5915  -5.0857  -1.1727
 FRN  O12   O  O2     0  -0.468   1.6710  -4.2508  -0.7266
 FRN  C31   C  CH3    0  -0.704   0.7533  -5.5264  -2.6146
 FRN  N2    N  NH1    0  -0.624  -0.9012  -1.7900  -0.5553
 FRN  C2    C  CH1    0  -0.214  -1.5791  -1.8019   0.7290
 FRN  C12   C  C      0   0.617  -2.9973  -1.2796   0.4448
 FRN  O4    O  O      0  -0.530  -3.6693  -1.9267  -0.3614
 FRN  C22   C  CH2    0  -0.474  -0.7192  -1.1450   1.8117
 FRN  CG    C  CH1    0  -0.231  -0.8815  -1.7352   3.2146
 FRN  CD1   C  CH3    0  -0.668   0.1586  -1.1043   4.1372
 FRN  CD2   C  CH3    0  -0.681  -2.2798  -1.5894   3.8064
 FRN  N3    N  NH1    0  -0.689  -3.4628  -0.1725   1.0215
 FRN  C3    C  CH1    0  -0.195  -4.8107   0.2615   0.6858
 FRN  C13   C  C      0   0.526  -4.8962   0.8071  -0.7429
 FRN  O5    O  O      0  -0.489  -5.9135   0.6764  -1.4066
 FRN  C23   C  CH2    0  -0.447  -5.3870   1.2548   1.7058
 FRN  C32   C  CH2    0  -0.476  -5.0514   2.7295   1.5166
 FRN  CD    C  CH2    0  -0.435  -5.5828   3.5536   2.6842
 FRN  CE    C  CH2    0  -0.311  -5.0757   5.0070   2.6949
 FRN  NZ    N  NH1    0  -0.616  -4.4082   5.3800   3.9277
 FRN  N4    N  NH1    0  -0.605  -3.7998   1.4548  -1.1671
 FRN  C4    C  CH1    0  -0.206  -3.5259   1.7800  -2.5420
 FRN  C14   C  C      0   0.605  -2.1817   1.1242  -2.8737
 FRN  O6    O  O      0  -0.480  -1.4392   0.7673  -1.9678
 FRN  C24   C  CH2    0  -0.525  -3.5698   3.2978  -2.7952
 FRN  C33   C  CR6    0   0.150  -2.5591   4.1106  -2.0362
 FRN  C38   C  CR16   0  -0.318  -2.9588   4.9181  -0.9754
 FRN  C40   C  CR16   0  -0.286  -1.2150   4.1149  -2.4065
 FRN  CE1   C  CR16   0  -0.250  -2.0463   5.7261  -0.3098
 FRN  CE2   C  CR16   0  -0.244  -0.2977   4.9072  -1.7328
 FRN  CZ    C  CR16   0  -0.289  -0.7091   5.7183  -0.6819
 FRN  N5    N  NT     0  -0.476  -1.8487   0.9318  -4.1555
 FRN  C5    C  CH1    0  -0.205  -0.6905   0.0995  -4.4547
 FRN  C15   C  C      0   0.596   0.6042   0.7147  -3.9233
 FRN  O7    O  O      0  -0.484   0.9191   1.8546  -4.2205
 FRN  C25   C  CH2    0  -0.494  -0.6888   0.0106  -5.9915
 FRN  C34   C  CH2    0  -0.448  -1.5663   1.1727  -6.4433
 FRN  C42   C  CH2    0  -0.297  -2.6215   1.2424  -5.3514
 FRN  N6    N  NH1    0  -0.683   1.3372  -0.1612  -3.2162
 FRN  C6    C  CH1    0  -0.150   2.6243  -0.0006  -2.5798
 FRN  C16   C  C      0   0.514   2.5090  -0.6042  -1.1718
 FRN  O8    O  O      0  -0.431   1.6810  -0.2007  -0.3774
 FRN  C26   C  CH2    0  -0.242   3.1618   1.4265  -2.4790
 FRN  OG    O  O2     0  -0.429   2.3346   2.2108  -1.6297
 FRN  N7    N  NH1    0  -0.662   3.3841  -1.5827  -0.8517
 FRN  C7    C  CH1    0  -0.185   3.2370  -2.3417   0.3734
 FRN  C17   C  C      0   0.582   3.8080  -1.6825   1.6324
 FRN  O9    O  O      0  -0.470   3.7334  -2.2677   2.6991
 FRN  C27   C  CH2    0  -0.629   3.7805  -3.7574   0.2183
 FRN  C35   C  C      0   0.631   2.8526  -4.7629  -0.4231
 FRN  OD1   O  O      0  -0.450   3.1579  -5.9148  -0.5949
 FRN  N8    N  NH1    0  -0.647   4.2700  -0.4329   1.4931
 FRN  C8    C  CH1    0  -0.225   4.8495   0.3400   2.5622
 FRN  C18   C  C      0   0.589   4.1651   1.7056   2.6640
 FRN  O10   O  O      0  -0.482   4.7606   2.6781   3.0940
 FRN  C28   C  CH2    0  -0.549   6.3718   0.4542   2.3804
 FRN  C36   C  CR5    0   0.014   6.9728  -0.8987   2.1813
 FRN  C39   C  CR15   0  -0.065   7.4086  -1.7502   3.1569
 FRN  C41   C  CR56   0   0.028   7.0718  -1.6266   0.9496
 FRN  NE1   N  NR15   0  -0.685   7.7670  -2.9498   2.6123
 FRN  C43   C  CR56   0   0.361   7.5672  -2.9121   1.2645
 FRN  CE3   C  CR16   0  -0.387   6.7930  -1.3224  -0.3889
 FRN  CZ2   C  CR16   0  -0.301   7.7730  -3.8902   0.2921
 FRN  CZ3   C  CR16   0  -0.283   6.9960  -2.2870  -1.3569
 FRN  CH2   C  CR16   0  -0.286   7.4770  -3.5634  -1.0170
 FRN  N9    N  NH1    0  -0.625   2.8837   1.7212   2.2627
 FRN  C9    C  CH1    0  -0.210   2.1575   2.9288   1.9725
 FRN  C19   C  C      0   0.589   1.0548   3.1011   3.0283
 FRN  O11   O  O      0  -0.483   1.2832   2.7684   4.1792
 FRN  C29   C  CH2    0  -0.659   1.6888   2.9246   0.5140
 FRN  C37   C  C      0   0.620   2.8038   2.5656  -0.4401
 FRN  OD2   O  O      0  -0.436   3.9785   2.5880  -0.1658
 FRN  N10   N  NH1    0  -0.642  -0.0951   3.6747   2.6406
 FRN  C10   C  CH1    0  -0.177  -1.2463   3.7036   3.5188
 FRN  C20   C  C      0   0.542  -3.1175   5.2281   4.2778
 FRN  O13   O  O      0  -0.512  -2.7494   5.4089   5.4334
 FRN  C30   C  C      0   0.525  -2.1099   2.4274   3.3737
 FRN  O1    O  OC    -1  -0.573  -2.8838   2.1810   4.3088
 FRN  O2    O  O      0  -0.580  -1.9719   1.8039   2.2971
 FRN  C44   C  CH2    0  -0.600  -2.0961   4.9349   3.2004
 FRN  HN1A  H  HNT3   0   0.465  -5.3646  -5.9357   0.1480
 FRN  HN2A  H  HNT3   0   0.479  -5.7302  -6.9066  -1.1310
 FRN  HN3A  H  HNT3   0   0.482  -4.4529  -7.2702  -0.1783
 FRN  HA    H  HCH1   0   0.343  -3.7785  -6.2879  -2.3110
 FRN  HB    H  HCH1   0   0.254  -4.2052  -3.8197  -2.5411
 FRN  HG1   H  HOH1   0   0.478  -4.8817  -3.0799  -0.6148
 FRN  HG21  H  HCH3   0   0.263  -6.4783  -4.0217  -3.3961
 FRN  HG22  H  HCH3   0   0.244  -5.5706  -5.4836  -3.7799
 FRN  HG23  H  HCH3   0   0.231  -6.7704  -5.4935  -2.4824
 FRN  HN1   H  HNH1   0   0.423  -1.9483  -4.7988  -2.3967
 FRN  H1    H  HCH1   0   0.306  -0.7560  -4.2739   0.2508
 FRN  H21   H  HCH1   0   0.272   0.5478  -5.9750  -0.5377
 FRN  H311  H  HCH3   0   0.256   0.9072  -4.6907  -3.2903
 FRN  H312  H  HCH3   0   0.255   1.5907  -6.2152  -2.7043
 FRN  H313  H  HCH3   0   0.237  -0.1340  -6.0730  -2.9357
 FRN  HN2   H  HNH1   0   0.436  -0.7855  -0.8702  -0.9763
 FRN  H4    H  HCH1   0   0.267  -1.7480  -2.8408   1.0189
 FRN  H221  H  HCH2   0   0.278  -0.8503  -0.0623   1.8368
 FRN  H222  H  HCH2   0   0.256   0.3177  -1.3052   1.5121
 FRN  HG    H  HCH1   0   0.209  -0.6594  -2.8080   3.1446
 FRN  HD11  H  HCH3   0   0.224   0.0599  -1.4749   5.1590
 FRN  HD12  H  HCH3   0   0.218   1.1750  -1.3273   3.8058
 FRN  HD13  H  HCH3   0   0.228   0.0485  -0.0181   4.1636
 FRN  HD21  H  HCH3   0   0.243  -2.5570  -0.5403   3.9202
 FRN  HD22  H  HCH3   0   0.216  -3.0449  -2.0745   3.1980
 FRN  HD23  H  HCH3   0   0.223  -2.3194  -2.0548   4.7932
 FRN  HN3   H  HNH1   0   0.457  -2.8839   0.4345   1.6289
 FRN  H3    H  HCH1   0   0.281  -5.4544  -0.6195   0.6957
 FRN  H231  H  HCH2   0   0.250  -5.0494   0.9404   2.6970
 FRN  H232  H  HCH2   0   0.241  -6.4728   1.1350   1.6960
 FRN  H321  H  HCH2   0   0.227  -5.4750   3.1042   0.5791
 FRN  H322  H  HCH2   0   0.244  -3.9723   2.8590   1.4376
 FRN  HD1   H  HCH2   0   0.244  -5.2716   3.0771   3.6141
 FRN  HD2   H  HCH2   0   0.227  -6.6758   3.5370   2.6758
 FRN  HE1A  H  HCH2   0   0.264  -5.9000   5.7062   2.5591
 FRN  HE2A  H  HCH2   0   0.236  -4.4023   5.1817   1.8557
 FRN  HNZ   H  HNH1   0   0.386  -5.0238   5.5751   4.7051
 FRN  HN4   H  HNH1   0   0.398  -2.9932   1.4673  -0.5595
 FRN  H5    H  HCH1   0   0.290  -4.3043   1.3250  -3.1605
 FRN  H241  H  HCH2   0   0.263  -3.4587   3.4904  -3.8633
 FRN  H242  H  HCH2   0   0.270  -4.5779   3.6269  -2.5368
 FRN  H38   H  HCR6   0   0.243  -4.0026   4.9317  -0.6835
 FRN  H40   H  HCR6   0   0.256  -0.8731   3.5092  -3.2372
 FRN  H11   H  HCR6   0   0.257  -2.3837   6.3731   0.4902
 FRN  HE2   H  HCR6   0   0.252   0.7412   4.8936  -2.0365
 FRN  HZ    H  HCR6   0   0.259   0.0026   6.3525  -0.1681
 FRN  H12   H  HCH1   0   0.284  -0.8456  -0.8893  -4.0197
 FRN  H251  H  HCH2   0   0.255  -1.1368  -0.9370  -6.2927
 FRN  H252  H  HCH2   0   0.264   0.3154   0.0431  -6.4118
 FRN  H341  H  HCH2   0   0.253  -2.0034   1.0181  -7.4286
 FRN  H342  H  HCH2   0   0.246  -0.9949   2.1016  -6.4638
 FRN  H421  H  HCH2   0   0.250  -3.4078   0.4979  -5.5117
 FRN  H422  H  HCH2   0   0.264  -3.0881   2.2221  -5.2933
 FRN  HN6   H  HNH1   0   0.435   0.8817  -1.0492  -3.0205
 FRN  H6    H  HCH1   0   0.283   3.3787  -0.5505  -3.1556
 FRN  H261  H  HCH2   0   0.260   4.1827   1.3745  -2.0971
 FRN  H262  H  HCH2   0   0.285   3.2012   1.8941  -3.4576
 FRN  HN7   H  HNH1   0   0.410   4.0235  -1.9295  -1.5510
 FRN  H7    H  HCH1   0   0.310   2.1682  -2.4001   0.5956
 FRN  H271  H  HCH2   0   0.319   4.0116  -4.1630   1.2053
 FRN  H272  H  HCH2   0   0.303   4.7320  -3.7587  -0.3224
 FRN  HN8   H  HNH1   0   0.391   4.4005  -0.0800   0.5581
 FRN  H8    H  HCH1   0   0.307   4.6506  -0.1938   3.4949
 FRN  H281  H  HCH2   0   0.249   6.5907   1.1020   1.5262
 FRN  H282  H  HCH2   0   0.268   6.7982   0.9424   3.2566
 FRN  H39   H  HCR5   0   0.282   7.4820  -1.5882   4.2213
 FRN  HE1   H  HNR5   0   0.408   8.1247  -3.7342   3.1308
 FRN  HE3   H  HCR6   0   0.235   6.4441  -0.3364  -0.6748
 FRN  HZ2   H  HCR6   0   0.260   8.1478  -4.8714   0.5546
 FRN  HZ3   H  HCR6   0   0.252   6.7884  -2.0579  -2.3946
 FRN  HH2   H  HCR6   0   0.251   7.6219  -4.3006  -1.7960
 FRN  HN9   H  HNH1   0   0.395   2.4935   0.8627   1.9044
 FRN  H9    H  HCH1   0   0.301   2.8440   3.7665   2.1196
 FRN  H291  H  HCH2   0   0.303   1.3167   3.9144   0.2353
 FRN  H292  H  HCH2   0   0.309   0.8668   2.2222   0.3520
 FRN  H10   H  HNH1   0   0.398  -0.3069   3.7088   1.6551
 FRN  H2    H  HCH1   0   0.256  -0.8848   3.7850   4.5423
 FRN  H441  H  HCH2   0   0.284  -1.4418   5.8105   3.1524
 FRN  H442  H  HCH2   0   0.248  -2.5331   4.8272   2.2098

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
 FRN  N    CA    single    1.481  0.020  1.481
 FRN  N    HN1A  single    0.890  0.020  1.040
 FRN  N    HN2A  single    0.890  0.020  1.040
 FRN  N    HN3A  single    0.890  0.020  1.040
 FRN  CA   C     single    1.523  0.020  1.523
 FRN  CA   CB    single    1.546  0.020  1.546
 FRN  CA   HA    single    0.970  0.020  1.090
 FRN  C    O     double    1.217  0.020  1.217
 FRN  C    N1    single    1.342  0.020  1.342
 FRN  CB   OG1   single    1.399  0.020  1.399
 FRN  CB   CG2   single    1.520  0.020  1.520
 FRN  CB   HB    single    0.970  0.020  1.090
 FRN  OG1  HG1   single    0.850  0.020  0.980
 FRN  CG2  HG21  single    0.970  0.020  1.090
 FRN  CG2  HG22  single    0.970  0.020  1.090
 FRN  CG2  HG23  single    0.970  0.020  1.090
 FRN  N1   C1    single    1.442  0.020  1.442
 FRN  N1   HN1   single    0.860  0.020  1.020
 FRN  C1   C11   single    1.529  0.020  1.529
 FRN  C1   C21   single    1.543  0.020  1.543
 FRN  C1   H1    single    0.970  0.020  1.090
 FRN  C11  O3    double    1.231  0.020  1.231
 FRN  C11  N2    single    1.331  0.020  1.331
 FRN  C21  O12   single    1.436  0.020  1.436
 FRN  C21  C31   single    1.516  0.020  1.516
 FRN  C21  H21   single    0.970  0.020  1.090
 FRN  O12  C35   single    1.323  0.020  1.323
 FRN  C31  H311  single    0.970  0.020  1.090
 FRN  C31  H312  single    0.970  0.020  1.090
 FRN  C31  H313  single    0.970  0.020  1.090
 FRN  N2   C2    single    1.452  0.020  1.452
 FRN  N2   HN2   single    0.860  0.020  1.020
 FRN  C2   C12   single    1.538  0.020  1.538
 FRN  C2   C22   single    1.531  0.020  1.531
 FRN  C2   H4    single    0.970  0.020  1.090
 FRN  C12  O4    double    1.233  0.020  1.233
 FRN  C12  N3    single    1.332  0.020  1.332
 FRN  C22  CG    single    1.531  0.020  1.531
 FRN  C22  H221  single    0.970  0.020  1.090
 FRN  C22  H222  single    0.970  0.020  1.090
 FRN  CG   CD1   single    1.527  0.020  1.527
 FRN  CG   CD2   single    1.525  0.020  1.525
 FRN  CG   HG    single    0.970  0.020  1.090
 FRN  CD1  HD11  single    0.970  0.020  1.090
 FRN  CD1  HD12  single    0.970  0.020  1.090
 FRN  CD1  HD13  single    0.970  0.020  1.090
 FRN  CD2  HD21  single    0.970  0.020  1.090
 FRN  CD2  HD22  single    0.970  0.020  1.090
 FRN  CD2  HD23  single    0.970  0.020  1.090
 FRN  N3   C3    single    1.455  0.020  1.455
 FRN  N3   HN3   single    0.860  0.020  1.020
 FRN  C3   C13   single    1.532  0.020  1.532
 FRN  C3   C23   single    1.536  0.020  1.536
 FRN  C3   H3    single    0.970  0.020  1.090
 FRN  C13  O5    double    1.222  0.020  1.222
 FRN  C13  N4    single    1.342  0.020  1.342
 FRN  C23  C32   single    1.524  0.020  1.524
 FRN  C23  H231  single    0.970  0.020  1.090
 FRN  C23  H232  single    0.970  0.020  1.090
 FRN  C32  CD    single    1.525  0.020  1.525
 FRN  C32  H321  single    0.970  0.020  1.090
 FRN  C32  H322  single    0.970  0.020  1.090
 FRN  CD   CE    single    1.539  0.020  1.539
 FRN  CD   HD1   single    0.970  0.020  1.090
 FRN  CD   HD2   single    0.970  0.020  1.090
 FRN  CE   NZ    single    1.451  0.020  1.451
 FRN  CE   HE1A  single    0.970  0.020  1.090
 FRN  CE   HE2A  single    0.970  0.020  1.090
 FRN  NZ   C20   single    1.346  0.020  1.346
 FRN  NZ   HNZ   single    0.860  0.020  1.020
 FRN  N4   C4    single    1.439  0.020  1.439
 FRN  N4   HN4   single    0.890  0.020  1.040
 FRN  C4   C14   single    1.532  0.020  1.532
 FRN  C4   C24   single    1.539  0.020  1.539
 FRN  C4   H5    single    0.970  0.020  1.090
 FRN  C14  O6    double    1.224  0.020  1.224
 FRN  C14  N5    single    1.338  0.020  1.338
 FRN  C24  C33   single    1.503  0.020  1.503
 FRN  C24  H241  single    0.970  0.020  1.090
 FRN  C24  H242  single    0.970  0.020  1.090
 FRN  C33  C38   aromatic  1.392  0.020  1.392
 FRN  C33  C40   aromatic  1.394  0.020  1.394
 FRN  C38  CE1   aromatic  1.389  0.020  1.389
 FRN  C38  H38   single    0.930  0.020  1.080
 FRN  C40  CE2   aromatic  1.387  0.020  1.387
 FRN  C40  H40   single    0.930  0.020  1.080
 FRN  CE1  CZ    aromatic  1.388  0.020  1.388
 FRN  CE1  H11   single    0.930  0.020  1.080
 FRN  CE2  CZ    aromatic  1.390  0.020  1.390
 FRN  CE2  HE2   single    0.930  0.020  1.080
 FRN  CZ   HZ    single    0.930  0.020  1.080
 FRN  N5   C5    single    1.457  0.020  1.457
 FRN  N5   C42   single    1.457  0.020  1.457
 FRN  C5   C15   single    1.529  0.020  1.529
 FRN  C5   C25   single    1.539  0.020  1.539
 FRN  C5   H12   single    0.970  0.020  1.090
 FRN  C15  O7    double    1.219  0.020  1.219
 FRN  C15  N6    single    1.343  0.020  1.343
 FRN  C25  C34   single    1.525  0.020  1.525
 FRN  C25  H251  single    0.970  0.020  1.090
 FRN  C25  H252  single    0.970  0.020  1.090
 FRN  C34  C42   single    1.520  0.020  1.520
 FRN  C34  H341  single    0.970  0.020  1.090
 FRN  C34  H342  single    0.970  0.020  1.090
 FRN  C42  H421  single    0.970  0.020  1.090
 FRN  C42  H422  single    0.970  0.020  1.090
 FRN  N6   C6    single    1.445  0.020  1.445
 FRN  N6   HN6   single    0.860  0.020  1.020
 FRN  C6   C16   single    1.536  0.020  1.536
 FRN  C6   C26   single    1.528  0.020  1.528
 FRN  C6   H6    single    0.970  0.020  1.090
 FRN  C16  O8    double    1.216  0.020  1.216
 FRN  C16  N7    single    1.351  0.020  1.351
 FRN  C26  OG    single    1.421  0.020  1.421
 FRN  C26  H261  single    0.970  0.020  1.090
 FRN  C26  H262  single    0.970  0.020  1.090
 FRN  OG   C37   single    1.327  0.020  1.327
 FRN  N7   C7    single    1.449  0.020  1.449
 FRN  N7   HN7   single    0.860  0.020  1.020
 FRN  C7   C17   single    1.532  0.020  1.532
 FRN  C7   C27   single    1.524  0.020  1.524
 FRN  C7   H7    single    0.970  0.020  1.090
 FRN  C17  O9    double    1.219  0.020  1.219
 FRN  C17  N8    single    1.340  0.020  1.340
 FRN  C27  C35   single    1.511  0.020  1.511
 FRN  C27  H271  single    0.970  0.020  1.090
 FRN  C27  H272  single    0.970  0.020  1.090
 FRN  C35  OD1   double    1.204  0.020  1.204
 FRN  N8   C8    single    1.441  0.020  1.441
 FRN  N8   HN8   single    0.860  0.020  1.020
 FRN  C8   C18   single    1.531  0.020  1.531
 FRN  C8   C28   single    1.537  0.020  1.537
 FRN  C8   H8    single    0.970  0.020  1.090
 FRN  C18  O10   double    1.219  0.020  1.219
 FRN  C18  N9    single    1.343  0.020  1.343
 FRN  C28  C36   single    1.494  0.020  1.494
 FRN  C28  H281  single    0.970  0.020  1.090
 FRN  C28  H282  single    0.970  0.020  1.090
 FRN  C36  C39   aromatic  1.366  0.020  1.366
 FRN  C36  C41   aromatic  1.434  0.020  1.434
 FRN  C39  NE1   aromatic  1.365  0.020  1.365
 FRN  C39  H39   single    0.930  0.020  1.080
 FRN  C41  C43   aromatic  1.413  0.020  1.413
 FRN  C41  CE3   aromatic  1.401  0.020  1.401
 FRN  NE1  C43   aromatic  1.363  0.020  1.363
 FRN  NE1  HE1   single    0.860  0.020  1.020
 FRN  C43  CZ2   aromatic  1.394  0.020  1.394
 FRN  CE3  CZ3   aromatic  1.381  0.020  1.381
 FRN  CE3  HE3   single    0.930  0.020  1.080
 FRN  CZ2  CH2   aromatic  1.381  0.020  1.381
 FRN  CZ2  HZ2   single    0.930  0.020  1.080
 FRN  CZ3  CH2   aromatic  1.406  0.020  1.406
 FRN  CZ3  HZ3   single    0.930  0.020  1.080
 FRN  CH2  HH2   single    0.930  0.020  1.080
 FRN  N9   C9    single    1.439  0.020  1.439
 FRN  N9   HN9   single    0.860  0.020  1.020
 FRN  C9   C19   single    1.536  0.020  1.536
 FRN  C9   C29   single    1.532  0.020  1.532
 FRN  C9   H9    single    0.970  0.020  1.090
 FRN  C19  O11   double    1.220  0.020  1.220
 FRN  C19  N10   single    1.342  0.020  1.342
 FRN  C29  C37   single    1.511  0.020  1.511
 FRN  C29  H291  single    0.970  0.020  1.090
 FRN  C29  H292  single    0.970  0.020  1.090
 FRN  C37  OD2   double    1.207  0.020  1.207
 FRN  N10  C10   single    1.448  0.020  1.448
 FRN  N10  H10   single    0.890  0.020  1.040
 FRN  C10  C30   single    1.548  0.020  1.548
 FRN  C10  C44   single    1.530  0.020  1.530
 FRN  C10  H2    single    0.970  0.020  1.090
 FRN  C20  O13   double    1.226  0.020  1.226
 FRN  C20  C44   single    1.513  0.020  1.513
 FRN  C30  O1    deloc     1.239  0.020  1.239
 FRN  C30  O2    deloc     1.252  0.020  1.252
 FRN  C44  H441  single    0.970  0.020  1.090
 FRN  C44  H442  single    0.970  0.020  1.090

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
 FRN  HN3A  N    HN2A  106.47  3.000
 FRN  HN3A  N    HN1A  107.64  3.000
 FRN  HN2A  N    HN1A  107.48  3.000
 FRN  HN3A  N    CA    112.60  3.000
 FRN  HN2A  N    CA    111.45  3.000
 FRN  HN1A  N    CA    110.93  3.000
 FRN  HA    CA   CB    110.11  3.000
 FRN  HA    CA   C     110.40  3.000
 FRN  CB    CA   C     112.08  3.000
 FRN  HA    CA   N     107.30  3.000
 FRN  CB    CA   N     109.15  3.000
 FRN  C     CA   N     107.65  3.000
 FRN  N1    C    O     124.93  3.000
 FRN  N1    C    CA    113.65  3.000
 FRN  O     C    CA    121.42  3.000
 FRN  HB    CB   CG2   107.97  3.000
 FRN  HB    CB   OG1   111.88  3.000
 FRN  CG2   CB   OG1   109.70  3.000
 FRN  HB    CB   CA    106.27  3.000
 FRN  CG2   CB   CA    111.32  3.000
 FRN  OG1   CB   CA    109.66  3.000
 FRN  HG1   OG1  CB    108.89  3.000
 FRN  HG23  CG2  HG22  108.22  3.000
 FRN  HG23  CG2  HG21  107.34  3.000
 FRN  HG22  CG2  HG21  108.04  3.000
 FRN  HG23  CG2  CB    112.49  3.000
 FRN  HG22  CG2  CB    110.93  3.000
 FRN  HG21  CG2  CB    109.65  3.000
 FRN  HN1   N1   C1    117.40  3.000
 FRN  HN1   N1   C     118.73  3.000
 FRN  C1    N1   C     123.58  3.000
 FRN  H1    C1   C21   106.17  3.000
 FRN  H1    C1   C11   111.33  3.000
 FRN  C21   C1   C11   111.87  3.000
 FRN  H1    C1   N1    107.12  3.000
 FRN  C21   C1   N1    111.73  3.000
 FRN  C11   C1   N1    108.54  3.000
 FRN  N2    C11  O3    121.94  3.000
 FRN  N2    C11  C1    119.85  3.000
 FRN  O3    C11  C1    118.20  3.000
 FRN  H21   C21  C31   108.67  3.000
 FRN  H21   C21  O12   108.81  3.000
 FRN  C31   C21  O12   112.59  3.000
 FRN  H21   C21  C1    106.61  3.000
 FRN  C31   C21  C1    117.09  3.000
 FRN  O12   C21  C1    102.63  3.000
 FRN  C35   O12  C21   121.17  3.000
 FRN  H313  C31  H312  106.54  3.000
 FRN  H313  C31  H311  108.54  3.000
 FRN  H312  C31  H311  109.08  3.000
 FRN  H313  C31  C21   109.80  3.000
 FRN  H312  C31  C21   110.15  3.000
 FRN  H311  C31  C21   112.53  3.000
 FRN  HN2   N2   C2    115.23  3.000
 FRN  HN2   N2   C11   114.29  3.000
 FRN  C2    N2   C11   130.14  3.000
 FRN  H4    C2   C22   107.90  3.000
 FRN  H4    C2   C12   103.28  3.000
 FRN  C22   C2   C12   120.20  3.000
 FRN  H4    C2   N2    108.36  3.000
 FRN  C22   C2   N2    111.08  3.000
 FRN  C12   C2   N2    105.32  3.000
 FRN  N3    C12  O4    121.92  3.000
 FRN  N3    C12  C2    121.63  3.000
 FRN  O4    C12  C2    116.43  3.000
 FRN  H222  C22  H221  105.43  3.000
 FRN  H222  C22  CG    107.21  3.000
 FRN  H221  C22  CG    110.42  3.000
 FRN  H222  C22  C2    106.06  3.000
 FRN  H221  C22  C2    112.00  3.000
 FRN  CG    C22  C2    115.04  3.000
 FRN  HG    CG   CD2   107.67  3.000
 FRN  HG    CG   CD1   107.73  3.000
 FRN  CD2   CG   CD1   110.52  3.000
 FRN  HG    CG   C22   107.27  3.000
 FRN  CD2   CG   C22   114.58  3.000
 FRN  CD1   CG   C22   108.81  3.000
 FRN  HD13  CD1  HD12  107.71  3.000
 FRN  HD13  CD1  HD11  107.81  3.000
 FRN  HD12  CD1  HD11  107.40  3.000
 FRN  HD13  CD1  CG    110.91  3.000
 FRN  HD12  CD1  CG    111.49  3.000
 FRN  HD11  CD1  CG    111.34  3.000
 FRN  HD23  CD2  HD22  106.80  3.000
 FRN  HD23  CD2  HD21  107.84  3.000
 FRN  HD22  CD2  HD21  107.90  3.000
 FRN  HD23  CD2  CG    110.07  3.000
 FRN  HD22  CD2  CG    112.58  3.000
 FRN  HD21  CD2  CG    111.43  3.000
 FRN  HN3   N3   C3    118.57  3.000
 FRN  HN3   N3   C12   123.07  3.000
 FRN  C3    N3   C12   118.14  3.000
 FRN  H3    C3   C23   107.15  3.000
 FRN  H3    C3   C13   105.26  3.000
 FRN  C23   C3   C13   111.60  3.000
 FRN  H3    C3   N3    107.67  3.000
 FRN  C23   C3   N3    112.78  3.000
 FRN  C13   C3   N3    111.91  3.000
 FRN  N4    C13  O5    124.06  3.000
 FRN  N4    C13  C3    114.90  3.000
 FRN  O5    C13  C3    121.01  3.000
 FRN  H232  C23  H231  106.46  3.000
 FRN  H232  C23  C32   108.89  3.000
 FRN  H231  C23  C32   108.83  3.000
 FRN  H232  C23  C3    107.22  3.000
 FRN  H231  C23  C3    107.48  3.000
 FRN  C32   C23  C3    117.43  3.000
 FRN  H322  C32  H321  106.28  3.000
 FRN  H322  C32  CD    109.66  3.000
 FRN  H321  C32  CD    109.63  3.000
 FRN  H322  C32  C23   110.00  3.000
 FRN  H321  C32  C23   110.62  3.000
 FRN  CD    C32  C23   110.56  3.000
 FRN  HD2   CD   HD1   106.58  3.000
 FRN  HD2   CD   CE    110.11  3.000
 FRN  HD1   CD   CE    108.23  3.000
 FRN  HD2   CD   C32   109.53  3.000
 FRN  HD1   CD   C32   108.51  3.000
 FRN  CE    CD   C32   113.63  3.000
 FRN  HE2A  CE   HE1A  105.59  3.000
 FRN  HE2A  CE   NZ    109.19  3.000
 FRN  HE1A  CE   NZ    106.81  3.000
 FRN  HE2A  CE   CD    110.45  3.000
 FRN  HE1A  CE   CD    110.85  3.000
 FRN  NZ    CE   CD    113.59  3.000
 FRN  HNZ   NZ   C20   113.94  3.000
 FRN  HNZ   NZ   CE    115.03  3.000
 FRN  C20   NZ   CE    129.29  3.000
 FRN  HN4   N4   C4    114.83  3.000
 FRN  HN4   N4   C13   117.92  3.000
 FRN  C4    N4   C13   124.51  3.000
 FRN  H5    C4   C24   107.28  3.000
 FRN  H5    C4   C14   108.91  3.000
 FRN  C24   C4   C14   114.30  3.000
 FRN  H5    C4   N4    108.11  3.000
 FRN  C24   C4   N4    112.00  3.000
 FRN  C14   C4   N4    106.09  3.000
 FRN  N5    C14  O6    121.05  3.000
 FRN  N5    C14  C4    119.16  3.000
 FRN  O6    C14  C4    119.78  3.000
 FRN  H242  C24  H241  105.82  3.000
 FRN  H242  C24  C33   109.79  3.000
 FRN  H241  C24  C33   109.30  3.000
 FRN  H242  C24  C4    106.54  3.000
 FRN  H241  C24  C4    109.40  3.000
 FRN  C33   C24  C4    115.53  3.000
 FRN  C40   C33  C38   118.52  3.000
 FRN  C40   C33  C24   121.06  3.000
 FRN  C38   C33  C24   120.37  3.000
 FRN  H38   C38  CE1   119.76  3.000
 FRN  H38   C38  C33   119.28  3.000
 FRN  CE1   C38  C33   120.94  3.000
 FRN  H40   C40  CE2   118.89  3.000
 FRN  H40   C40  C33   120.41  3.000
 FRN  CE2   C40  C33   120.70  3.000
 FRN  H11   CE1  CZ    120.10  3.000
 FRN  H11   CE1  C38   119.80  3.000
 FRN  CZ    CE1  C38   120.09  3.000
 FRN  HE2   CE2  CZ    120.23  3.000
 FRN  HE2   CE2  C40   119.43  3.000
 FRN  CZ    CE2  C40   120.33  3.000
 FRN  HZ    CZ   CE2   120.40  3.000
 FRN  HZ    CZ   CE1   120.18  3.000
 FRN  CE2   CZ   CE1   119.41  3.000
 FRN  C42   N5   C5    112.01  3.000
 FRN  C42   N5   C14   128.56  3.000
 FRN  C5    N5   C14   118.46  3.000
 FRN  H12   C5   C25   110.23  3.000
 FRN  H12   C5   C15   110.27  3.000
 FRN  C25   C5   C15   111.68  3.000
 FRN  H12   C5   N5    108.82  3.000
 FRN  C25   C5   N5    103.82  3.000
 FRN  C15   C5   N5    111.83  3.000
 FRN  N6    C15  O7    126.65  3.000
 FRN  N6    C15  C5    112.50  3.000
 FRN  O7    C15  C5    120.68  3.000
 FRN  H252  C25  H251  107.35  3.000
 FRN  H252  C25  C34   113.18  3.000
 FRN  H251  C25  C34   110.12  3.000
 FRN  H252  C25  C5    112.61  3.000
 FRN  H251  C25  C5    108.99  3.000
 FRN  C34   C25  C5    104.55  3.000
 FRN  H342  C34  H341  108.31  3.000
 FRN  H342  C34  C42   109.76  3.000
 FRN  H341  C34  C42   112.20  3.000
 FRN  H342  C34  C25   110.68  3.000
 FRN  H341  C34  C25   113.01  3.000
 FRN  C42   C34  C25   102.80  3.000
 FRN  H422  C42  H421  108.22  3.000
 FRN  H422  C42  C34   112.19  3.000
 FRN  H421  C42  C34   111.23  3.000
 FRN  H422  C42  N5    112.09  3.000
 FRN  H421  C42  N5    110.86  3.000
 FRN  C34   C42  N5    102.21  3.000
 FRN  HN6   N6   C6    114.29  3.000
 FRN  HN6   N6   C15   115.23  3.000
 FRN  C6    N6   C15   130.20  3.000
 FRN  H6    C6   C26   105.12  3.000
 FRN  H6    C6   C16   109.62  3.000
 FRN  C26   C6   C16   109.44  3.000
 FRN  H6    C6   N6    109.01  3.000
 FRN  C26   C6   N6    116.50  3.000
 FRN  C16   C6   N6    107.05  3.000
 FRN  N7    C16  O8    121.76  3.000
 FRN  N7    C16  C6    116.94  3.000
 FRN  O8    C16  C6    121.29  3.000
 FRN  H262  C26  H261  107.59  3.000
 FRN  H262  C26  OG    108.80  3.000
 FRN  H261  C26  OG    111.20  3.000
 FRN  H262  C26  C6    110.83  3.000
 FRN  H261  C26  C6    107.91  3.000
 FRN  OG    C26  C6    110.48  3.000
 FRN  C37   OG   C26   118.51  3.000
 FRN  HN7   N7   C7    118.06  3.000
 FRN  HN7   N7   C16   119.68  3.000
 FRN  C7    N7   C16   120.93  3.000
 FRN  H7    C7   C27   108.64  3.000
 FRN  H7    C7   C17   102.74  3.000
 FRN  C27   C7   C17   110.51  3.000
 FRN  H7    C7   N7    107.40  3.000
 FRN  C27   C7   N7    111.37  3.000
 FRN  C17   C7   N7    115.58  3.000
 FRN  N8    C17  O9    124.05  3.000
 FRN  N8    C17  C7    116.40  3.000
 FRN  O9    C17  C7    119.33  3.000
 FRN  H272  C27  H271  105.20  3.000
 FRN  H272  C27  C35   108.87  3.000
 FRN  H271  C27  C35   105.45  3.000
 FRN  H272  C27  C7    111.18  3.000
 FRN  H271  C27  C7    109.18  3.000
 FRN  C35   C27  C7    116.24  3.000
 FRN  OD1   C35  C27   122.79  3.000
 FRN  OD1   C35  O12   124.33  3.000
 FRN  C27   C35  O12   112.84  3.000
 FRN  HN8   N8   C8    116.65  3.000
 FRN  HN8   N8   C17   117.89  3.000
 FRN  C8    N8   C17   124.19  3.000
 FRN  H8    C8   C28   108.51  3.000
 FRN  H8    C8   C18   107.31  3.000
 FRN  C28   C8   C18   112.60  3.000
 FRN  H8    C8   N8    107.34  3.000
 FRN  C28   C8   N8    110.51  3.000
 FRN  C18   C8   N8    110.36  3.000
 FRN  N9    C18  O10   124.23  3.000
 FRN  N9    C18  C8    114.65  3.000
 FRN  O10   C18  C8    121.11  3.000
 FRN  H282  C28  H281  106.51  3.000
 FRN  H282  C28  C36   110.82  3.000
 FRN  H281  C28  C36   110.59  3.000
 FRN  H282  C28  C8    109.00  3.000
 FRN  H281  C28  C8    109.54  3.000
 FRN  C36   C28  C8    110.30  3.000
 FRN  C41   C36  C39   105.95  3.000
 FRN  C41   C36  C28   127.01  3.000
 FRN  C39   C36  C28   126.70  3.000
 FRN  H39   C39  NE1   120.50  3.000
 FRN  H39   C39  C36   129.22  3.000
 FRN  NE1   C39  C36   110.27  3.000
 FRN  CE3   C41  C43   118.70  3.000
 FRN  CE3   C41  C36   134.17  3.000
 FRN  C43   C41  C36   107.13  3.000
 FRN  HE1   NE1  C43   125.69  3.000
 FRN  HE1   NE1  C39   124.94  3.000
 FRN  C43   NE1  C39   109.37  3.000
 FRN  CZ2   C43  NE1   130.43  3.000
 FRN  CZ2   C43  C41   122.30  3.000
 FRN  NE1   C43  C41   107.27  3.000
 FRN  HE3   CE3  CZ3   119.83  3.000
 FRN  HE3   CE3  C41   120.89  3.000
 FRN  CZ3   CE3  C41   119.26  3.000
 FRN  HZ2   CZ2  CH2   121.22  3.000
 FRN  HZ2   CZ2  C43   121.18  3.000
 FRN  CH2   CZ2  C43   117.60  3.000
 FRN  HZ3   CZ3  CH2   119.30  3.000
 FRN  HZ3   CZ3  CE3   119.71  3.000
 FRN  CH2   CZ3  CE3   120.99  3.000
 FRN  HH2   CH2  CZ3   119.36  3.000
 FRN  HH2   CH2  CZ2   119.49  3.000
 FRN  CZ3   CH2  CZ2   121.14  3.000
 FRN  HN9   N9   C9    116.58  3.000
 FRN  HN9   N9   C18   117.73  3.000
 FRN  C9    N9   C18   123.48  3.000
 FRN  H9    C9   C29   108.81  3.000
 FRN  H9    C9   C19   105.80  3.000
 FRN  C29   C9   C19   115.79  3.000
 FRN  H9    C9   N9    107.40  3.000
 FRN  C29   C9   N9    110.13  3.000
 FRN  C19   C9   N9    108.53  3.000
 FRN  N10   C19  O11   123.34  3.000
 FRN  N10   C19  C9    117.66  3.000
 FRN  O11   C19  C9    118.92  3.000
 FRN  H292  C29  H291  106.74  3.000
 FRN  H292  C29  C37   107.98  3.000
 FRN  H291  C29  C37   107.78  3.000
 FRN  H292  C29  C9    111.89  3.000
 FRN  H291  C29  C9    110.13  3.000
 FRN  C37   C29  C9    112.09  3.000
 FRN  OD2   C37  C29   124.79  3.000
 FRN  OD2   C37  OG    123.57  3.000
 FRN  C29   C37  OG    111.63  3.000
 FRN  H10   N10  C10   115.14  3.000
 FRN  H10   N10  C19   118.46  3.000
 FRN  C10   N10  C19   120.95  3.000
 FRN  H2    C10  C44   108.66  3.000
 FRN  H2    C10  C30   109.58  3.000
 FRN  C44   C10  C30   109.53  3.000
 FRN  H2    C10  N10   107.92  3.000
 FRN  C44   C10  N10   109.35  3.000
 FRN  C30   C10  N10   111.74  3.000
 FRN  C44   C20  O13   119.80  3.000
 FRN  C44   C20  NZ    118.94  3.000
 FRN  O13   C20  NZ    121.08  3.000
 FRN  O2    C30  O1    128.26  3.000
 FRN  O2    C30  C10   115.45  3.000
 FRN  O1    C30  C10   116.22  3.000
 FRN  H442  C44  H441  106.23  3.000
 FRN  H442  C44  C20   113.35  3.000
 FRN  H441  C44  C20   106.25  3.000
 FRN  H442  C44  C10   109.44  3.000
 FRN  H441  C44  C10   108.73  3.000
 FRN  C20   C44  C10   112.50  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
 FRN  CONST_01  CZ    CE1  C38  C33     0.00   0.0  0
 FRN  CONST_02  CZ    CE2  C40  C33     0.00   0.0  0
 FRN  CONST_03  CE2   C40  C33  C38     0.00   0.0  0
 FRN  CONST_04  CE2   CZ   CE1  C38     0.00   0.0  0
 FRN  CONST_05  CE1   C38  C33  C40     0.00   0.0  0
 FRN  CONST_06  CE1   CZ   CE2  C40     0.00   0.0  0
 FRN  CONST_07  C43   NE1  C39  C36     0.00   0.0  0
 FRN  CONST_08  NE1   C43  C41  C36     0.00   0.0  0
 FRN  CONST_09  CZ2   C43  C41  C36   180.00   0.0  0
 FRN  CONST_10  CZ3   CE3  C41  C36   180.00   0.0  0
 FRN  CONST_11  C43   C41  C36  C39     0.00   0.0  0
 FRN  CONST_12  CE3   C41  C36  C39   180.00   0.0  0
 FRN  CONST_13  C41   C43  NE1  C39     0.00   0.0  0
 FRN  CONST_14  CZ2   C43  NE1  C39   180.00   0.0  0
 FRN  CONST_15  NE1   C39  C36  C41     0.00   0.0  0
 FRN  CONST_16  CH2   CZ2  C43  C41     0.00   0.0  0
 FRN  CONST_17  CH2   CZ3  CE3  C41     0.00   0.0  0
 FRN  CONST_18  CE3   C41  C43  NE1   180.00   0.0  0
 FRN  CONST_19  CH2   CZ2  C43  NE1   180.00   0.0  0
 FRN  CONST_20  CZ3   CE3  C41  C43     0.00   0.0  0
 FRN  CONST_21  CZ3   CH2  CZ2  C43     0.00   0.0  0
 FRN  CONST_22  CZ2   C43  C41  CE3     0.00   0.0  0
 FRN  CONST_23  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 FRN  CONST_24  C2    N2   C11  C1      0.00   0.0  0
 FRN  CONST_25  C3    N3   C12  C2    180.00   0.0  0
 FRN  CONST_26  C4    N4   C13  C3    180.00   0.0  0
 FRN  CONST_28  C5    N5   C14  C4    180.00   0.0  0
 FRN  CONST_29  C42   N5   C14  C4      0.00   0.0  0
 FRN  CONST_30  C6    N6   C15  C5    180.00   0.0  0
 FRN  CONST_31  C7    N7   C16  C6    180.00   0.0  0
 FRN  CONST_32  C8    N8   C17  C7    180.00   0.0  0
 FRN  CONST_34  C10   N10  C19  C9    180.00   0.0  0
 FRN  CONST_35  CE1   C38  C33  C24   180.00   0.0  0
 FRN  CONST_36  CE2   C40  C33  C24   180.00   0.0  0
 FRN  CONST_37  NE1   C39  C36  C28   180.00   0.0  0
 FRN  CONST_38  C43   C41  C36  C28   180.00   0.0  0
 FRN  CONST_39  CE3   C41  C36  C28     0.00   0.0  0
 FRN  CONST_40  C2    N2   C11  O3    180.00   0.0  0
 FRN  CONST_41  C3    N3   C12  O4      0.00   0.0  0
 FRN  CONST_43  O13   C20  NZ   CE    180.00   0.0  0
 FRN  CONST_44  C5    N5   C14  O6      0.00   0.0  0
 FRN  CONST_45  C42   N5   C14  O6    180.00   0.0  0
 FRN  CONST_46  C6    N6   C15  O7      0.00   0.0  0
 FRN  CONST_47  C7    N7   C16  O8      0.00   0.0  0
 FRN  CONST_48  C8    N8   C17  O9      0.00   0.0  0
 FRN  CONST_50  C10   N10  C19  O11     0.00   0.0  0
 FRN  CONST_51  H11   CE1  C38  C33   180.00   0.0  0
 FRN  CONST_52  HE2   CE2  C40  C33   180.00   0.0  0
 FRN  CONST_53  H40   C40  C33  C38   180.00   0.0  0
 FRN  CONST_54  HZ    CZ   CE1  C38   180.00   0.0  0
 FRN  CONST_55  H38   C38  C33  C40   180.00   0.0  0
 FRN  CONST_56  HE1   NE1  C39  C36   180.00   0.0  0
 FRN  CONST_57  HE3   CE3  C41  C36     0.00   0.0  0
 FRN  CONST_58  H39   C39  C36  C41   180.00   0.0  0
 FRN  CONST_59  HZ2   CZ2  C43  C41   180.00   0.0  0
 FRN  CONST_60  HZ3   CZ3  CE3  C41   180.00   0.0  0
 FRN  CONST_61  HH2   CH2  CZ2  C43   180.00   0.0  0
 FRN  CONST_62  HN2   N2   C11  C1    180.00   0.0  0
 FRN  CONST_63  HN3   N3   C12  C2      0.00   0.0  0
 FRN  CONST_64  HN4   N4   C13  C3      0.00   0.0  0
 FRN  CONST_65  HN6   N6   C15  C5      0.00   0.0  0
 FRN  CONST_66  HN7   N7   C16  C6      0.00   0.0  0
 FRN  CONST_67  HN8   N8   C17  C7      0.00   0.0  0
 FRN  CONST_68  HN9   N9   C18  C8      0.00   0.0  0
 FRN  CONST_70  HNZ   NZ   C20  C44   180.00   0.0  0
 FRN  CONST_71  C1    N1   C    CA    180.00   0.0  0
 FRN  CONST_72  C1    N1   C    O       0.00   0.0  0
 FRN  CONST_73  HN1   N1   C    CA      0.00   0.0  0
 FRN  Var_01    C27   C35  O12  C21  -171.37  30.0  1
 FRN  Var_02    C7    C27  C35  O12    -1.64  30.0  1
 FRN  Var_03    CD    C32  C23  C3   -174.39  30.0  1
 FRN  Var_04    CE    CD   C32  C23   169.87  30.0  1
 FRN  Var_05    NZ    CE   CD   C32  -123.96  30.0  1
 FRN  Var_06    C20   NZ   CE   CD     86.58  30.0  1
 FRN  Var_07    C10   C44  C20  NZ   -127.53  30.0  1
 FRN  Var_08    C34   C42  N5   C14   164.23  30.0  3
 FRN  Var_09    C25   C34  C42  N5     37.34  30.0  1
 FRN  Var_10    C42   C34  C25  C5    -34.68  30.0  1
 FRN  Var_11    C29   C37  OG   C26  -158.88  30.0  1
 FRN  Var_12    C9    C29  C37  OG    162.99  30.0  1
 FRN  Var_13    C38   C33  C24  C4   -107.72  30.0  2
 FRN  Var_14    C39   C36  C28  C8    -88.30  30.0  2
 FRN  Var_15    H261  C26  OG   C37   -10.95  30.0  1
 FRN  Var_16    CD1   CG   C22  C2    172.86  30.0  3
 FRN  Var_17    HD11  CD1  CG   C22   178.28  30.0  3
 FRN  Var_18    HD21  CD2  CG   C22   -61.79  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
 FRN  chir_01  CA   N    C    CB   positiv
 FRN  chir_02  CB   OG1  CA   CG2  negativ
 FRN  chir_03  C1   N1   C11  C21  positiv
 FRN  chir_04  C21  O12  C1   C31  negativ
 FRN  chir_05  C2   N2   C12  C22  positiv
 FRN  chir_06  C3   N3   C13  C23  positiv
 FRN  chir_07  C4   N4   C14  C24  positiv
 FRN  chir_08  C5   N5   C15  C25  positiv
 FRN  chir_09  C6   N6   C16  C26  positiv
 FRN  chir_10  C7   N7   C17  C27  positiv
 FRN  chir_11  C8   N8   C18  C28  positiv
 FRN  chir_12  C9   N9   C19  C29  positiv
 FRN  chir_13  C10  N10  C30  C44  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
 FRN  plan-1   C7   0.020
 FRN  plan-1   C17  0.020
 FRN  plan-1   O9   0.020
 FRN  plan-1   N8   0.020
 FRN  plan-1   C8   0.020
 FRN  plan-1   HN8  0.020
 FRN  plan-2   C8   0.020
 FRN  plan-2   C18  0.020
 FRN  plan-2   O10  0.020
 FRN  plan-2   N9   0.020
 FRN  plan-2   C9   0.020
 FRN  plan-2   HN9  0.020
 FRN  plan-3   C9   0.020
 FRN  plan-3   C19  0.020
 FRN  plan-3   O11  0.020
 FRN  plan-3   N10  0.020
 FRN  plan-3   C10  0.020
 FRN  plan-3   H10  0.020
 FRN  plan-4   CE   0.020
 FRN  plan-4   NZ   0.020
 FRN  plan-4   C20  0.020
 FRN  plan-4   O13  0.020
 FRN  plan-4   C44  0.020
 FRN  plan-4   HNZ  0.020
 FRN  plan-5   CA   0.020
 FRN  plan-5   C    0.020
 FRN  plan-5   O    0.020
 FRN  plan-5   N1   0.020
 FRN  plan-5   C1   0.020
 FRN  plan-5   HN1  0.020
 FRN  plan-6   C24  0.020
 FRN  plan-6   C33  0.020
 FRN  plan-6   C38  0.020
 FRN  plan-6   C40  0.020
 FRN  plan-6   CE1  0.020
 FRN  plan-6   CE2  0.020
 FRN  plan-6   CZ   0.020
 FRN  plan-6   H38  0.020
 FRN  plan-6   H40  0.020
 FRN  plan-6   H11  0.020
 FRN  plan-6   HE2  0.020
 FRN  plan-6   HZ   0.020
 FRN  plan-7   C10  0.020
 FRN  plan-7   C30  0.020
 FRN  plan-7   O1   0.020
 FRN  plan-7   O2   0.020
 FRN  plan-8   C28  0.020
 FRN  plan-8   C36  0.020
 FRN  plan-8   C39  0.020
 FRN  plan-8   C41  0.020
 FRN  plan-8   NE1  0.020
 FRN  plan-8   C43  0.020
 FRN  plan-8   CE3  0.020
 FRN  plan-8   CZ2  0.020
 FRN  plan-8   CZ3  0.020
 FRN  plan-8   CH2  0.020
 FRN  plan-8   H39  0.020
 FRN  plan-8   HE1  0.020
 FRN  plan-8   HE3  0.020
 FRN  plan-8   HZ2  0.020
 FRN  plan-8   HZ3  0.020
 FRN  plan-8   HH2  0.020
 FRN  plan-9   O12  0.020
 FRN  plan-9   C27  0.020
 FRN  plan-9   C35  0.020
 FRN  plan-9   OD1  0.020
 FRN  plan-10  OG   0.020
 FRN  plan-10  C29  0.020
 FRN  plan-10  C37  0.020
 FRN  plan-10  OD2  0.020
 FRN  plan-11  C1   0.020
 FRN  plan-11  C11  0.020
 FRN  plan-11  O3   0.020
 FRN  plan-11  N2   0.020
 FRN  plan-11  C2   0.020
 FRN  plan-11  HN2  0.020
 FRN  plan-12  C2   0.020
 FRN  plan-12  C12  0.020
 FRN  plan-12  O4   0.020
 FRN  plan-12  N3   0.020
 FRN  plan-12  C3   0.020
 FRN  plan-12  HN3  0.020
 FRN  plan-13  C3   0.020
 FRN  plan-13  C13  0.020
 FRN  plan-13  O5   0.020
 FRN  plan-13  N4   0.020
 FRN  plan-13  C4   0.020
 FRN  plan-13  HN4  0.020
 FRN  plan-14  C4   0.020
 FRN  plan-14  C14  0.020
 FRN  plan-14  O6   0.020
 FRN  plan-14  N5   0.020
 FRN  plan-14  C5   0.020
 FRN  plan-14  C42  0.020
 FRN  plan-15  C5   0.020
 FRN  plan-15  C15  0.020
 FRN  plan-15  O7   0.020
 FRN  plan-15  N6   0.020
 FRN  plan-15  C6   0.020
 FRN  plan-15  HN6  0.020
 FRN  plan-16  C6   0.020
 FRN  plan-16  C16  0.020
 FRN  plan-16  O8   0.020
 FRN  plan-16  N7   0.020
 FRN  plan-16  C7   0.020
 FRN  plan-16  HN7  0.020

