# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 18:57:12 2020
#   Inital geometry file: a 255 line input string
#   Ligand name: (2S,2'S)-2,2'-(hydrazine-1,2-diylbis{methanediyl[(2S)-1-oxohexane-2,1-diyl]imino})bis(6-amino-N-phenylhexanamide) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2
#
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
 BL5  BL5  '(2S,2'S)-2,2'-(hydrazine-1,2-diylbis{methanediyl[(2S)-1-oxohexane-2,1-diyl]imino})bis(6-amino-N-phenylhexanamide) (non-preferred name)'  ligand  112  50  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BL5
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
 BL5  C5    C  CR16  0  -0.320  -4.4546  -0.6054  -3.6281
 BL5  C4    C  CR16  0  -0.244  -4.5367  -0.7336  -5.0090
 BL5  C3    C  CR16  0  -0.273  -5.0228  -1.8903  -5.5995
 BL5  C2    C  CR16  0  -0.244  -5.4358  -2.9374  -4.7854
 BL5  C1    C  CR16  0  -0.350  -5.3612  -2.8247  -3.4081
 BL5  C6    C  CR6   0   0.375  -4.8705  -1.6593  -2.8127
 BL5  N7    N  NH1   0  -0.742  -4.8269  -1.6407  -1.4148
 BL5  C8    C  C     0   0.549  -4.4174  -0.6577  -0.5779
 BL5  O9    O  O     0  -0.459  -3.9837   0.4204  -0.9329
 BL5  C10   C  CH1   0  -0.201  -4.6073  -0.9993   0.9030
 BL5  C11   C  CH2   0  -0.453  -5.9773  -0.5050   1.3707
 BL5  C12   C  CH2   0  -0.424  -6.3035  -0.9020   2.8063
 BL5  C13   C  CH2   0  -0.428  -7.7058  -0.4739   3.2181
 BL5  C14   C  CH2   0  -0.271  -8.0287  -0.8448   4.6575
 BL5  N15   N  NH2   0  -0.801  -9.3795  -0.4346   5.0140
 BL5  N16   N  NH1   0  -0.638  -3.5595  -0.3993   1.6821
 BL5  C17   C  C     0   0.574  -2.2737  -0.7540   1.5061
 BL5  O18   O  O     0  -0.488  -1.9563  -1.6314   0.7138
 BL5  C19   C  CH1   0  -0.385  -1.2592  -0.0330   2.3683
 BL5  C20   C  CH2   0  -0.421  -0.7605  -1.0178   3.4361
 BL5  C21   C  CH2   0  -0.401   0.2410  -0.4425   4.4277
 BL5  C22   C  CH2   0  -0.419   0.6540  -1.4681   5.4774
 BL5  C23   C  CH3   0  -0.661   1.6632  -0.9155   6.4742
 BL5  C24   C  CH2   0  -0.257  -0.1334   0.5170   1.4819
 BL5  N25   N  NH1   0  -0.473   0.4406   1.7110   2.0722
 BL5  N26   N  NH1   0  -0.466   1.5376   2.1643   1.3237
 BL5  C27   C  CH2   0  -0.274   1.2022   2.9918   0.1771
 BL5  C32   C  CH1   0  -0.406   2.4337   3.1621  -0.7041
 BL5  C31   C  CH2   0  -0.411   2.1628   4.0107  -1.9530
 BL5  C30   C  CH2   0  -0.419   1.8892   5.4808  -1.6565
 BL5  C29   C  CH2   0  -0.419   1.6233   6.2896  -2.9207
 BL5  C28   C  CH3   0  -0.662   1.3587   7.7609  -2.6333
 BL5  C34   C  C     0   0.615   2.9023   1.7840  -1.1288
 BL5  O33   O  O     0  -0.510   2.1737   1.0201  -1.7534
 BL5  N35   N  NH1   0  -0.626   4.1725   1.4746  -0.8199
 BL5  C41   C  CH1   0  -0.251   4.8262   0.2496  -1.2357
 BL5  C40   C  CH2   0  -0.433   6.2979   0.4968  -1.5330
 BL5  C39   C  CH2   0  -0.422   6.5088   1.4896  -2.6703
 BL5  C38   C  CH2   0  -0.427   7.9812   1.6611  -3.0205
 BL5  C37   C  CH2   0  -0.272   8.2043   2.6785  -4.1287
 BL5  N36   N  NH2   0  -0.800   9.6195   2.7989  -4.4497
 BL5  C43   C  C     0   0.581   4.6262  -0.8313  -0.1635
 BL5  O42   O  O     0  -0.463   5.5202  -1.1758   0.5869
 BL5  N44   N  NH1   0  -0.752   3.3687  -1.3348  -0.1455
 BL5  C45   C  CR6   0   0.374   2.8127  -2.3070   0.6931
 BL5  C46   C  CR16  0  -0.348   1.4785  -2.6476   0.4568
 BL5  C47   C  CR16  0  -0.237   0.8452  -3.6049   1.2287
 BL5  C48   C  CR16  0  -0.271   1.5278  -4.2448   2.2545
 BL5  C49   C  CR16  0  -0.237   2.8499  -3.9031   2.4952
 BL5  C50   C  CR16  0  -0.323   3.4996  -2.9443   1.7287
 BL5  H5    H  HCR6  0   0.280  -4.0686   0.3056  -3.2028
 BL5  H4    H  HCR6  0   0.258  -4.2100   0.0928  -5.6273
 BL5  H3    H  HCR6  0   0.255  -5.0799  -1.9762  -6.6763
 BL5  H2    H  HCR6  0   0.260  -5.8201  -3.8501  -5.2214
 BL5  H1    H  HCR6  0   0.269  -5.6882  -3.6491  -2.7851
 BL5  HN7   H  HNH1  0   0.415  -5.1463  -2.4916  -0.9762
 BL5  H10   H  HCH1  0   0.271  -4.5678  -2.0863   1.0328
 BL5  H111  H  HCH2  0   0.243  -6.0289   0.5826   1.2571
 BL5  H112  H  HCH2  0   0.253  -6.7358  -0.9218   0.7032
 BL5  H121  H  HCH2  0   0.223  -6.2061  -1.9876   2.9092
 BL5  H122  H  HCH2  0   0.223  -5.5763  -0.4624   3.4952
 BL5  H131  H  HCH2  0   0.215  -7.8060   0.6101   3.0935
 BL5  H132  H  HCH2  0   0.217  -8.4452  -0.9330   2.5550
 BL5  H141  H  HCH2  0   0.212  -7.9618  -1.9308   4.7695
 BL5  H142  H  HCH2  0   0.187  -7.2542  -0.4217   5.3143
 BL5  H151  H  HNH2  0   0.345  -9.5724  -0.7077   5.9691
 BL5  H152  H  HNH2  0   0.337  -9.4332   0.5769   5.0071
 BL5  H16   H  HNH1  0   0.404  -3.7752   0.4026   2.2522
 BL5  H19   H  HCH1  0   0.242  -1.7532   0.8062   2.8726
 BL5  H201  H  HCH2  0   0.250  -0.3099  -1.8752   2.9288
 BL5  H202  H  HCH2  0   0.220  -1.6249  -1.4008   3.9904
 BL5  H211  H  HCH2  0   0.199  -0.1881   0.4354   4.9231
 BL5  H212  H  HCH2  0   0.222   1.1272  -0.0870   3.8976
 BL5  H221  H  HCH2  0   0.213   1.0774  -2.3444   4.9763
 BL5  H222  H  HCH2  0   0.206  -0.2343  -1.8229   6.0100
 BL5  H231  H  HCH3  0   0.215   2.5770  -0.5959   5.9697
 BL5  H232  H  HCH3  0   0.214   1.2613  -0.0501   7.0051
 BL5  H233  H  HCH3  0   0.224   1.9406  -1.6604   7.2212
 BL5  H241  H  HCH2  0   0.249   0.6592  -0.2263   1.3898
 BL5  H242  H  HCH2  0   0.208  -0.5102   0.6952   0.4637
 BL5  H25   H  HNH1  0   0.331  -0.2757   2.4326   2.1401
 BL5  H26   H  HNH1  0   0.349   2.1450   2.6771   1.9494
 BL5  H271  H  HCH2  0   0.232   0.4280   2.4866  -0.4047
 BL5  H272  H  HCH2  0   0.223   0.8010   3.9726   0.4652
 BL5  H32   H  HCH1  0   0.250   3.2216   3.6514  -0.1188
 BL5  H311  H  HCH2  0   0.233   3.0284   3.9459  -2.6205
 BL5  H312  H  HCH2  0   0.224   1.3196   3.5797  -2.5002
 BL5  H301  H  HCH2  0   0.219   1.0315   5.5810  -0.9848
 BL5  H302  H  HCH2  0   0.213   2.7456   5.9091  -1.1246
 BL5  H291  H  HCH2  0   0.213   2.4766   6.1941  -3.5988
 BL5  H292  H  HCH2  0   0.213   0.7665   5.8601  -3.4491
 BL5  H281  H  HCH3  0   0.227   1.1434   8.3151  -3.5475
 BL5  H282  H  HCH3  0   0.216   0.5049   7.8840  -1.9640
 BL5  H283  H  HCH3  0   0.217   2.2202   8.2324  -2.1570
 BL5  H35   H  HNH1  0   0.404   4.7030   2.1147  -0.2495
 BL5  H41   H  HCH1  0   0.281   4.3373  -0.0841  -2.1551
 BL5  H401  H  HCH2  0   0.234   6.8101   0.8464  -0.6318
 BL5  H402  H  HCH2  0   0.245   6.7582  -0.4581  -1.7982
 BL5  H391  H  HCH2  0   0.218   5.9606   1.1507  -3.5559
 BL5  H392  H  HCH2  0   0.220   6.0861   2.4624  -2.4025
 BL5  H381  H  HCH2  0   0.213   8.5323   1.9755  -2.1266
 BL5  H382  H  HCH2  0   0.215   8.4060   0.6999  -3.3254
 BL5  H371  H  HCH2  0   0.211   7.6779   2.3474  -5.0286
 BL5  H372  H  HCH2  0   0.187   7.7382   3.6304  -3.8341
 BL5  H361  H  HNH2  0   0.345   9.7398   3.4653  -5.2018
 BL5  H362  H  HNH2  0   0.336  10.1089   3.1955  -3.6564
 BL5  H44   H  HNH1  0   0.416   2.7264  -0.9271  -0.8145
 BL5  H46   H  HCR6  0   0.262   0.9240  -2.1509  -0.3307
 BL5  H47   H  HCR6  0   0.257  -0.1936  -3.8330   1.0340
 BL5  H48   H  HCR6  0   0.250   1.0333  -4.9921   2.8607
 BL5  H49   H  HCR6  0   0.253   3.3971  -4.3866   3.2943
 BL5  H50   H  HCR6  0   0.276   4.5269  -2.7023   1.9437

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
 BL5  C5   C4    aromatic  1.389  0.020  1.389
 BL5  C5   C6    aromatic  1.396  0.020  1.396
 BL5  C5   H5    single    0.930  0.020  1.080
 BL5  C4   C3    aromatic  1.387  0.020  1.387
 BL5  C4   H4    single    0.930  0.020  1.080
 BL5  C3   C2    aromatic  1.389  0.020  1.389
 BL5  C3   H3    single    0.930  0.020  1.080
 BL5  C2   C1    aromatic  1.384  0.020  1.384
 BL5  C2   H2    single    0.930  0.020  1.080
 BL5  C1   C6    aromatic  1.398  0.020  1.398
 BL5  C1   H1    single    0.930  0.020  1.080
 BL5  C6   N7    single    1.399  0.020  1.399
 BL5  N7   C8    single    1.354  0.020  1.354
 BL5  N7   HN7   single    0.860  0.020  1.020
 BL5  C8   O9    double    1.215  0.020  1.215
 BL5  C8   C10   single    1.532  0.020  1.532
 BL5  C10  C11   single    1.530  0.020  1.530
 BL5  C10  N16   single    1.437  0.020  1.437
 BL5  C10  H10   single    0.970  0.020  1.090
 BL5  C11  C12   single    1.525  0.020  1.525
 BL5  C11  H111  single    0.970  0.020  1.090
 BL5  C11  H112  single    0.970  0.020  1.090
 BL5  C12  C13   single    1.523  0.020  1.523
 BL5  C12  H121  single    0.970  0.020  1.090
 BL5  C12  H122  single    0.970  0.020  1.090
 BL5  C13  C14   single    1.521  0.020  1.521
 BL5  C13  H131  single    0.970  0.020  1.090
 BL5  C13  H132  single    0.970  0.020  1.090
 BL5  C14  N15   single    1.456  0.020  1.456
 BL5  C14  H141  single    0.970  0.020  1.090
 BL5  C14  H142  single    0.970  0.020  1.090
 BL5  N15  H151  single    0.890  0.020  1.040
 BL5  N15  H152  single    0.890  0.020  1.040
 BL5  N16  C17   single    1.345  0.020  1.345
 BL5  N16  H16   single    0.860  0.020  1.020
 BL5  C17  O18   double    1.224  0.020  1.224
 BL5  C17  C19   single    1.514  0.020  1.514
 BL5  C19  C20   single    1.536  0.020  1.536
 BL5  C19  C24   single    1.535  0.020  1.535
 BL5  C19  H19   single    0.970  0.020  1.090
 BL5  C20  C21   single    1.522  0.020  1.522
 BL5  C20  H201  single    0.970  0.020  1.090
 BL5  C20  H202  single    0.970  0.020  1.090
 BL5  C21  C22   single    1.525  0.020  1.525
 BL5  C21  H211  single    0.970  0.020  1.090
 BL5  C21  H212  single    0.970  0.020  1.090
 BL5  C22  C23   single    1.522  0.020  1.522
 BL5  C22  H221  single    0.970  0.020  1.090
 BL5  C22  H222  single    0.970  0.020  1.090
 BL5  C23  H231  single    0.970  0.020  1.090
 BL5  C23  H232  single    0.970  0.020  1.090
 BL5  C23  H233  single    0.970  0.020  1.090
 BL5  C24  N25   single    1.450  0.020  1.450
 BL5  C24  H241  single    0.970  0.020  1.090
 BL5  C24  H242  single    0.970  0.020  1.090
 BL5  N25  N26   single    1.403  0.020  1.403
 BL5  N25  H25   single    0.890  0.020  1.040
 BL5  N26  C27   single    1.453  0.020  1.453
 BL5  N26  H26   single    0.890  0.020  1.040
 BL5  C27  C32   single    1.524  0.020  1.524
 BL5  C27  H271  single    0.970  0.020  1.090
 BL5  C27  H272  single    0.970  0.020  1.090
 BL5  C32  C31   single    1.534  0.020  1.534
 BL5  C32  C34   single    1.516  0.020  1.516
 BL5  C32  H32   single    0.970  0.020  1.090
 BL5  C31  C30   single    1.524  0.020  1.524
 BL5  C31  H311  single    0.970  0.020  1.090
 BL5  C31  H312  single    0.970  0.020  1.090
 BL5  C30  C29   single    1.524  0.020  1.524
 BL5  C30  H301  single    0.970  0.020  1.090
 BL5  C30  H302  single    0.970  0.020  1.090
 BL5  C29  C28   single    1.522  0.020  1.522
 BL5  C29  H291  single    0.970  0.020  1.090
 BL5  C29  H292  single    0.970  0.020  1.090
 BL5  C28  H281  single    0.970  0.020  1.090
 BL5  C28  H282  single    0.970  0.020  1.090
 BL5  C28  H283  single    0.970  0.020  1.090
 BL5  C34  O33   double    1.227  0.020  1.227
 BL5  C34  N35   single    1.343  0.020  1.343
 BL5  N35  C41   single    1.449  0.020  1.449
 BL5  N35  H35   single    0.860  0.020  1.020
 BL5  C41  C40   single    1.522  0.020  1.522
 BL5  C41  C43   single    1.536  0.020  1.536
 BL5  C41  H41   single    0.970  0.020  1.090
 BL5  C40  C39   single    1.524  0.020  1.524
 BL5  C40  H401  single    0.970  0.020  1.090
 BL5  C40  H402  single    0.970  0.020  1.090
 BL5  C39  C38   single    1.523  0.020  1.523
 BL5  C39  H391  single    0.970  0.020  1.090
 BL5  C39  H392  single    0.970  0.020  1.090
 BL5  C38  C37   single    1.521  0.020  1.521
 BL5  C38  H381  single    0.970  0.020  1.090
 BL5  C38  H382  single    0.970  0.020  1.090
 BL5  C37  N36   single    1.456  0.020  1.456
 BL5  C37  H371  single    0.970  0.020  1.090
 BL5  C37  H372  single    0.970  0.020  1.090
 BL5  N36  H361  single    0.890  0.020  1.040
 BL5  N36  H362  single    0.890  0.020  1.040
 BL5  C43  O42   double    1.217  0.020  1.217
 BL5  C43  N44   single    1.355  0.020  1.355
 BL5  N44  C45   single    1.399  0.020  1.399
 BL5  N44  H44   single    0.860  0.020  1.020
 BL5  C45  C46   aromatic  1.397  0.020  1.397
 BL5  C45  C50   aromatic  1.397  0.020  1.397
 BL5  C46  C47   aromatic  1.383  0.020  1.383
 BL5  C46  H46   single    0.930  0.020  1.080
 BL5  C47  C48   aromatic  1.388  0.020  1.388
 BL5  C47  H47   single    0.930  0.020  1.080
 BL5  C48  C49   aromatic  1.386  0.020  1.386
 BL5  C48  H48   single    0.930  0.020  1.080
 BL5  C49  C50   aromatic  1.389  0.020  1.389
 BL5  C49  H49   single    0.930  0.020  1.080
 BL5  C50  H50   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
 BL5  H5    C5   C6    120.98  3.000
 BL5  H5    C5   C4    119.46  3.000
 BL5  C6    C5   C4    119.56  3.000
 BL5  H4    C4   C3    119.96  3.000
 BL5  H4    C4   C5    118.65  3.000
 BL5  C3    C4   C5    121.40  3.000
 BL5  H3    C3   C2    120.52  3.000
 BL5  H3    C3   C4    120.57  3.000
 BL5  C2    C3   C4    118.91  3.000
 BL5  H2    C2   C1    119.27  3.000
 BL5  H2    C2   C3    120.35  3.000
 BL5  C1    C2   C3    120.38  3.000
 BL5  H1    C1   C6    119.69  3.000
 BL5  H1    C1   C2    119.59  3.000
 BL5  C6    C1   C2    120.72  3.000
 BL5  N7    C6   C1    116.60  3.000
 BL5  N7    C6   C5    124.36  3.000
 BL5  C1    C6   C5    119.03  3.000
 BL5  HN7   N7   C8    116.04  3.000
 BL5  HN7   N7   C6    114.42  3.000
 BL5  C8    N7   C6    129.54  3.000
 BL5  C10   C8   O9    121.64  3.000
 BL5  C10   C8   N7    113.46  3.000
 BL5  O9    C8   N7    124.85  3.000
 BL5  H10   C10  N16   108.89  3.000
 BL5  H10   C10  C11   108.46  3.000
 BL5  N16   C10  C11   110.63  3.000
 BL5  H10   C10  C8    109.36  3.000
 BL5  N16   C10  C8    109.92  3.000
 BL5  C11   C10  C8    109.55  3.000
 BL5  H112  C11  H111  106.43  3.000
 BL5  H112  C11  C12   109.10  3.000
 BL5  H111  C11  C12   110.26  3.000
 BL5  H112  C11  C10   108.16  3.000
 BL5  H111  C11  C10   109.36  3.000
 BL5  C12   C11  C10   113.29  3.000
 BL5  H122  C12  H121  106.27  3.000
 BL5  H122  C12  C13   109.20  3.000
 BL5  H121  C12  C13   109.59  3.000
 BL5  H122  C12  C11   110.25  3.000
 BL5  H121  C12  C11   109.12  3.000
 BL5  C13   C12  C11   112.23  3.000
 BL5  H132  C13  H131  106.52  3.000
 BL5  H132  C13  C14   109.13  3.000
 BL5  H131  C13  C14   109.24  3.000
 BL5  H132  C13  C12   109.90  3.000
 BL5  H131  C13  C12   109.36  3.000
 BL5  C14   C13  C12   112.51  3.000
 BL5  H142  C14  H141  106.12  3.000
 BL5  H142  C14  N15   113.49  3.000
 BL5  H141  C14  N15   108.15  3.000
 BL5  H142  C14  C13   108.77  3.000
 BL5  H141  C14  C13   109.02  3.000
 BL5  N15   C14  C13   111.09  3.000
 BL5  H152  N15  H151  105.41  3.000
 BL5  H152  N15  C14   109.20  3.000
 BL5  H151  N15  C14   109.38  3.000
 BL5  H16   N16  C17   119.25  3.000
 BL5  H16   N16  C10   118.89  3.000
 BL5  C17   N16  C10   121.06  3.000
 BL5  C19   C17  O18   122.42  3.000
 BL5  C19   C17  N16   116.13  3.000
 BL5  O18   C17  N16   121.43  3.000
 BL5  H19   C19  C24   108.77  3.000
 BL5  H19   C19  C20   108.50  3.000
 BL5  C24   C19  C20   113.16  3.000
 BL5  H19   C19  C17   108.93  3.000
 BL5  C24   C19  C17   109.47  3.000
 BL5  C20   C19  C17   107.95  3.000
 BL5  H202  C20  H201  106.60  3.000
 BL5  H202  C20  C21   108.76  3.000
 BL5  H201  C20  C21   109.11  3.000
 BL5  H202  C20  C19   108.64  3.000
 BL5  H201  C20  C19   108.30  3.000
 BL5  C21   C20  C19   115.10  3.000
 BL5  H212  C21  H211  106.04  3.000
 BL5  H212  C21  C22   109.47  3.000
 BL5  H211  C21  C22   109.50  3.000
 BL5  H212  C21  C20   109.93  3.000
 BL5  H211  C21  C20   109.86  3.000
 BL5  C22   C21  C20   111.87  3.000
 BL5  H222  C22  H221  106.08  3.000
 BL5  H222  C22  C23   109.69  3.000
 BL5  H221  C22  C23   109.51  3.000
 BL5  H222  C22  C21   109.46  3.000
 BL5  H221  C22  C21   109.16  3.000
 BL5  C23   C22  C21   112.73  3.000
 BL5  H233  C23  H232  107.56  3.000
 BL5  H233  C23  H231  107.67  3.000
 BL5  H232  C23  H231  107.50  3.000
 BL5  H233  C23  C22   111.67  3.000
 BL5  H232  C23  C22   111.23  3.000
 BL5  H231  C23  C22   111.02  3.000
 BL5  H242  C24  H241  106.33  3.000
 BL5  H242  C24  N25   112.26  3.000
 BL5  H241  C24  N25   107.93  3.000
 BL5  H242  C24  C19   109.96  3.000
 BL5  H241  C24  C19   109.73  3.000
 BL5  N25   C24  C19   110.50  3.000
 BL5  H25   N25  N26   110.88  3.000
 BL5  H25   N25  C24   109.39  3.000
 BL5  N26   N25  C24   110.99  3.000
 BL5  H26   N26  C27   109.75  3.000
 BL5  H26   N26  N25   107.65  3.000
 BL5  C27   N26  N25   115.10  3.000
 BL5  H272  C27  H271  107.10  3.000
 BL5  H272  C27  C32   110.31  3.000
 BL5  H271  C27  C32   108.45  3.000
 BL5  H272  C27  N26   112.70  3.000
 BL5  H271  C27  N26   108.69  3.000
 BL5  C32   C27  N26   109.47  3.000
 BL5  H32   C32  C34   109.44  3.000
 BL5  H32   C32  C31   108.34  3.000
 BL5  C34   C32  C31   109.23  3.000
 BL5  H32   C32  C27   108.77  3.000
 BL5  C34   C32  C27   108.06  3.000
 BL5  C31   C32  C27   112.95  3.000
 BL5  H312  C31  H311  106.33  3.000
 BL5  H312  C31  C30   109.81  3.000
 BL5  H311  C31  C30   108.51  3.000
 BL5  H312  C31  C32   109.00  3.000
 BL5  H311  C31  C32   108.90  3.000
 BL5  C30   C31  C32   114.01  3.000
 BL5  H302  C30  H301  106.20  3.000
 BL5  H302  C30  C29   109.37  3.000
 BL5  H301  C30  C29   108.90  3.000
 BL5  H302  C30  C31   109.34  3.000
 BL5  H301  C30  C31   110.39  3.000
 BL5  C29   C30  C31   112.44  3.000
 BL5  H292  C29  H291  106.09  3.000
 BL5  H292  C29  C28   109.54  3.000
 BL5  H291  C29  C28   109.69  3.000
 BL5  H292  C29  C30   109.20  3.000
 BL5  H291  C29  C30   109.36  3.000
 BL5  C28   C29  C30   112.74  3.000
 BL5  H283  C28  H282  107.52  3.000
 BL5  H283  C28  H281  107.58  3.000
 BL5  H282  C28  H281  107.59  3.000
 BL5  H283  C28  C29   111.26  3.000
 BL5  H282  C28  C29   111.14  3.000
 BL5  H281  C28  C29   111.54  3.000
 BL5  N35   C34  O33   122.36  3.000
 BL5  N35   C34  C32   115.92  3.000
 BL5  O33   C34  C32   121.68  3.000
 BL5  H35   N35  C41   117.49  3.000
 BL5  H35   N35  C34   118.78  3.000
 BL5  C41   N35  C34   123.72  3.000
 BL5  H41   C41  C43   108.31  3.000
 BL5  H41   C41  C40   108.52  3.000
 BL5  C43   C41  C40   112.13  3.000
 BL5  H41   C41  N35   107.31  3.000
 BL5  C43   C41  N35   109.63  3.000
 BL5  C40   C41  N35   110.79  3.000
 BL5  H402  C40  H401  106.38  3.000
 BL5  H402  C40  C39   109.26  3.000
 BL5  H401  C40  C39   109.98  3.000
 BL5  H402  C40  C41   108.23  3.000
 BL5  H401  C40  C41   110.11  3.000
 BL5  C39   C40  C41   112.67  3.000
 BL5  H392  C39  H391  106.24  3.000
 BL5  H392  C39  C38   109.25  3.000
 BL5  H391  C39  C38   109.44  3.000
 BL5  H392  C39  C40   110.06  3.000
 BL5  H391  C39  C40   109.42  3.000
 BL5  C38   C39  C40   112.25  3.000
 BL5  H382  C38  H381  106.50  3.000
 BL5  H382  C38  C37   109.13  3.000
 BL5  H381  C38  C37   109.19  3.000
 BL5  H382  C38  C39   109.90  3.000
 BL5  H381  C38  C39   109.31  3.000
 BL5  C37   C38  C39   112.62  3.000
 BL5  H372  C37  H371  106.16  3.000
 BL5  H372  C37  N36   113.53  3.000
 BL5  H371  C37  N36   108.14  3.000
 BL5  H372  C37  C38   108.76  3.000
 BL5  H371  C37  C38   109.05  3.000
 BL5  N36   C37  C38   111.01  3.000
 BL5  H362  N36  H361  105.47  3.000
 BL5  H362  N36  C37   109.22  3.000
 BL5  H361  N36  C37   109.50  3.000
 BL5  N44   C43  O42   124.65  3.000
 BL5  N44   C43  C41   113.06  3.000
 BL5  O42   C43  C41   122.29  3.000
 BL5  H44   N44  C45   115.06  3.000
 BL5  H44   N44  C43   115.48  3.000
 BL5  C45   N44  C43   129.42  3.000
 BL5  C50   C45  C46   118.93  3.000
 BL5  C50   C45  N44   124.48  3.000
 BL5  C46   C45  N44   116.59  3.000
 BL5  H46   C46  C47   119.24  3.000
 BL5  H46   C46  C45   119.98  3.000
 BL5  C47   C46  C45   120.77  3.000
 BL5  H47   C47  C48   120.54  3.000
 BL5  H47   C47  C46   119.04  3.000
 BL5  C48   C47  C46   120.41  3.000
 BL5  H48   C48  C49   120.58  3.000
 BL5  H48   C48  C47   120.50  3.000
 BL5  C49   C48  C47   118.91  3.000
 BL5  H49   C49  C50   118.64  3.000
 BL5  H49   C49  C48   120.01  3.000
 BL5  C50   C49  C48   121.36  3.000
 BL5  H50   C50  C49   119.42  3.000
 BL5  H50   C50  C45   120.97  3.000
 BL5  C49   C50  C45   119.62  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
 BL5  CONST_01  C2    C3   C4   C5      0.00   0.0  0
 BL5  CONST_02  C2    C1   C6   C5      0.00   0.0  0
 BL5  CONST_03  C1    C6   C5   C4      0.00   0.0  0
 BL5  CONST_04  C1    C2   C3   C4      0.00   0.0  0
 BL5  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 BL5  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 BL5  CONST_07  C48   C47  C46  C45     0.00   0.0  0
 BL5  CONST_08  C48   C49  C50  C45     0.00   0.0  0
 BL5  CONST_09  C49   C50  C45  C46     0.00   0.0  0
 BL5  CONST_10  C49   C48  C47  C46     0.00   0.0  0
 BL5  CONST_11  C50   C45  C46  C47     0.00   0.0  0
 BL5  CONST_12  C50   C49  C48  C47     0.00   0.0  0
 BL5  CONST_13  N7    C6   C5   C4    180.00   0.0  0
 BL5  CONST_14  N7    C6   C1   C2    180.00   0.0  0
 BL5  CONST_15  C47   C46  C45  N44   180.00   0.0  0
 BL5  CONST_16  C49   C50  C45  N44   180.00   0.0  0
 BL5  CONST_17  H3    C3   C4   C5    180.00   0.0  0
 BL5  CONST_18  H1    C1   C6   C5    180.00   0.0  0
 BL5  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 BL5  CONST_20  H5    C5   C4   C3    180.00   0.0  0
 BL5  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 BL5  CONST_22  H47   C47  C46  C45   180.00   0.0  0
 BL5  CONST_23  H49   C49  C50  C45   180.00   0.0  0
 BL5  CONST_24  H50   C50  C45  C46   180.00   0.0  0
 BL5  CONST_25  H48   C48  C47  C46   180.00   0.0  0
 BL5  CONST_26  H46   C46  C47  C48   180.00   0.0  0
 BL5  CONST_27  C8    N7   C6   C5      0.00   0.0  0
 BL5  CONST_28  C8    N7   C6   C1    180.00   0.0  0
 BL5  CONST_29  C46   C45  N44  C43   180.00   0.0  0
 BL5  CONST_30  C50   C45  N44  C43     0.00   0.0  0
 BL5  CONST_31  HN7   N7   C6   C5    180.00   0.0  0
 BL5  CONST_32  H44   N44  C45  C46     0.00   0.0  0
 BL5  CONST_33  O9    C8   N7   C6      0.00   0.0  0
 BL5  CONST_34  C10   C8   N7   C6    180.00   0.0  0
 BL5  CONST_35  C45   N44  C43  C41   180.00   0.0  0
 BL5  CONST_36  C45   N44  C43  O42     0.00   0.0  0
 BL5  CONST_37  O18   C17  N16  C10     0.00   0.0  0
 BL5  CONST_38  C19   C17  N16  C10   180.00   0.0  0
 BL5  CONST_39  C41   N35  C34  C32   180.00   0.0  0
 BL5  CONST_40  C41   N35  C34  O33     0.00   0.0  0
 BL5  CONST_41  H16   N16  C17  O18   180.00   0.0  0
 BL5  CONST_42  H35   N35  C34  C32     0.00   0.0  0
 BL5  Var_01    C13   C12  C11  C10  -176.42  30.0  3
 BL5  Var_02    C14   C13  C12  C11  -178.97  30.0  3
 BL5  Var_03    N15   C14  C13  C12  -179.40  30.0  3
 BL5  Var_04    C22   C21  C20  C19   178.28  30.0  3
 BL5  Var_05    N26   N25  C24  C19   175.47  30.0  3
 BL5  Var_06    C23   C22  C21  C20   179.61  30.0  3
 BL5  Var_07    C27   N26  N25  C24    83.50  30.0  2
 BL5  Var_08    C32   C27  N26  N25  -167.95  30.0  3
 BL5  Var_09    C29   C30  C31  C32  -179.93  30.0  3
 BL5  Var_10    C28   C29  C30  C31  -179.60  30.0  3
 BL5  Var_11    C38   C39  C40  C41  -176.26  30.0  3
 BL5  Var_12    C37   C38  C39  C40  -178.43  30.0  3
 BL5  Var_13    N36   C37  C38  C39  -179.09  30.0  3
 BL5  Var_14    H151  N15  C14  C13   179.01  30.0  3
 BL5  Var_15    H231  C23  C22  C21   -60.28  30.0  3
 BL5  Var_16    H281  C28  C29  C30  -178.40  30.0  3
 BL5  Var_17    H361  N36  C37  C38   178.78  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
 BL5  chir_01  C10  C8   C11  N16  positiv
 BL5  chir_02  C19  C17  C20  C24  negativ
 BL5  chir_03  C32  C27  C31  C34  positiv
 BL5  chir_04  C41  N35  C40  C43  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
 BL5  plan-1  C5   0.020
 BL5  plan-1  C4   0.020
 BL5  plan-1  C3   0.020
 BL5  plan-1  C2   0.020
 BL5  plan-1  C1   0.020
 BL5  plan-1  C6   0.020
 BL5  plan-1  N7   0.020
 BL5  plan-1  H5   0.020
 BL5  plan-1  H4   0.020
 BL5  plan-1  H3   0.020
 BL5  plan-1  H2   0.020
 BL5  plan-1  H1   0.020
 BL5  plan-2  N44  0.020
 BL5  plan-2  C45  0.020
 BL5  plan-2  C46  0.020
 BL5  plan-2  C47  0.020
 BL5  plan-2  C48  0.020
 BL5  plan-2  C49  0.020
 BL5  plan-2  C50  0.020
 BL5  plan-2  H46  0.020
 BL5  plan-2  H47  0.020
 BL5  plan-2  H48  0.020
 BL5  plan-2  H49  0.020
 BL5  plan-2  H50  0.020
 BL5  plan-3  C6   0.020
 BL5  plan-3  N7   0.020
 BL5  plan-3  C8   0.020
 BL5  plan-3  O9   0.020
 BL5  plan-3  C10  0.020
 BL5  plan-3  HN7  0.020
 BL5  plan-4  C10  0.020
 BL5  plan-4  N16  0.020
 BL5  plan-4  C17  0.020
 BL5  plan-4  O18  0.020
 BL5  plan-4  C19  0.020
 BL5  plan-4  H16  0.020
 BL5  plan-5  C32  0.020
 BL5  plan-5  C34  0.020
 BL5  plan-5  O33  0.020
 BL5  plan-5  N35  0.020
 BL5  plan-5  C41  0.020
 BL5  plan-5  H35  0.020
 BL5  plan-6  C41  0.020
 BL5  plan-6  C43  0.020
 BL5  plan-6  O42  0.020
 BL5  plan-6  N44  0.020
 BL5  plan-6  C45  0.020
 BL5  plan-6  H44  0.020

