# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 10:18:00 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=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
 1BL  1BL  '(2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid'  ligand  81  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1BL
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
 1BL  C2   C  CR16   0  -0.478   2.5959  -1.9580  -0.3109
 1BL  C3   C  CR6    0   0.186   1.6128  -1.3820  -1.1086
 1BL  C5   C  CR6    0   0.558   3.0028  -1.7219  -3.0205
 1BL  C4   C  CR16   0  -0.465   1.8187  -1.2657  -2.4801
 1BL  C10  C  CH1    0  -0.084   0.4915   0.6789  -0.2126
 1BL  C11  C  CH1    0  -0.015  -0.7577   1.2922   0.4320
 1BL  C12  C  CH2    0  -0.280  -2.0030   1.1364  -0.4297
 1BL  C9   C  CH2    0  -0.563   0.3594  -0.8305  -0.4961
 1BL  C1   C  CR6    0   0.558   3.7641  -2.3961  -0.9028
 1BL  C6   C  CR16   0  -0.572   4.0040  -2.2940  -2.2586
 1BL  O24  O  O      0  -0.494   2.9992   1.7703  -0.9834
 1BL  C18  C  CH2    0  -0.573   3.9094   1.5020   1.2170
 1BL  C19  C  CH2    0  -0.435   5.2174   0.8933   0.7230
 1BL  C20  C  CH1    0  -0.083   6.3446   1.0294   1.7412
 1BL  O41  O  OH1    0  -0.701   6.0048   0.4410   2.9724
 1BL  C21  C  C      0   0.396   7.6437   0.3814   1.2109
 1BL  O23  O  O      0  -0.609   8.1038  -0.5332   1.9329
 1BL  O22  O  OC    -1  -0.596   8.1096   0.8061   0.1427
 1BL  N16  N  NH1    0  -0.638   1.6401   0.9385   0.6214
 1BL  F8   F  F      0  -0.312   3.1972  -1.6080  -4.3423
 1BL  F7   F  F      0  -0.313   4.7146  -2.9402  -0.1290
 1BL  O40  O  OH1    0  -0.663  -0.9599   0.8090   1.7490
 1BL  N13  N  NH1    0  -0.613  -3.0904   1.9054   0.1308
 1BL  C14  C  CT     0   0.017  -4.4079   1.7306  -0.4677
 1BL  C29  C  CH2    0  -0.448  -4.3812   2.2927  -1.8984
 1BL  C28  C  CH2    0  -0.417  -3.9937   3.7656  -1.9287
 1BL  C27  C  CH2    0  -0.432  -4.9566   4.5987  -1.0897
 1BL  C26  C  CH2    0  -0.419  -5.0647   4.0659   0.3345
 1BL  C25  C  CH2    0  -0.422  -5.3954   2.5766   0.3582
 1BL  C30  C  CR6    0   0.229  -4.8799   0.2695  -0.4337
 1BL  C35  C  CR16   0  -0.390  -4.5796  -0.5186   0.6747
 1BL  C34  C  CR6    0   0.229  -4.9519  -1.8582   0.7842
 1BL  C36  C  CT     0  -0.174  -4.5300  -2.6562   2.0139
 1BL  C39  C  CH3    0  -0.638  -3.0016  -2.6024   2.1497
 1BL  C38  C  CH3    0  -0.628  -5.1701  -2.0479   3.2689
 1BL  C37  C  CH3    0  -0.664  -4.9487  -4.1242   1.9270
 1BL  C33  C  CR16   0  -0.364  -5.6856  -2.4111  -0.2621
 1BL  C32  C  CR16   0  -0.213  -6.0208  -1.6410  -1.3668
 1BL  C31  C  CR16   0  -0.366  -5.6200  -0.3167  -1.4593
 1BL  H1   H  HCR6   0   0.275   2.4556  -2.0629   0.7572
 1BL  H2   H  HCR6   0   0.272   1.0655  -0.8190  -3.1173
 1BL  H3   H  HCH1   0   0.270   0.6556   1.1920  -1.1616
 1BL  H4   H  HCH1   0   0.253  -0.5641   2.3623   0.5498
 1BL  H5   H  HCH2   0   0.237  -1.7689   1.5098  -1.4313
 1BL  H6   H  HCH2   0   0.202  -2.2455   0.0682  -0.5495
 1BL  H7   H  HCH2   0   0.275  -0.4783  -0.9992  -1.1746
 1BL  H8   H  HCH2   0   0.249   0.1404  -1.3708   0.4296
 1BL  H9   H  HCR6   0   0.300   4.9257  -2.6476  -2.7011
 1BL  H10  H  HCH2   0   0.257   4.0629   2.5616   1.4479
 1BL  H11  H  HCH2   0   0.245   3.5977   1.0222   2.1459
 1BL  H12  H  HCH2   0   0.225   5.0635  -0.1651   0.4908
 1BL  H13  H  HCH2   0   0.227   5.5214   1.3805  -0.2037
 1BL  H14  H  HCH1   0   0.196   6.5409   2.1035   1.8873
 1BL  H15  H  HOH1   0   0.426   6.6954  -0.2431   3.0645
 1BL  H17  H  HNH1   0   0.390   1.5793   0.6513   1.5854
 1BL  H18  H  HOH1   0   0.444  -1.1860  -0.1263   1.7111
 1BL  H19  H  HNH1   0   0.347  -3.1378   1.7642   1.1317
 1BL  H21  H  HCH2   0   0.237  -3.7146   1.7022  -2.5331
 1BL  H22  H  HCH2   0   0.227  -5.3774   2.1952  -2.3361
 1BL  H23  H  HCH2   0   0.219  -2.9737   3.8915  -1.5578
 1BL  H24  H  HCH2   0   0.220  -3.9980   4.1176  -2.9634
 1BL  H25  H  HCH2   0   0.224  -4.6419   5.6453  -1.0756
 1BL  H26  H  HCH2   0   0.205  -5.9469   4.5824  -1.5590
 1BL  H27  H  HCH2   0   0.215  -4.1246   4.2411   0.8622
 1BL  H28  H  HCH2   0   0.222  -5.8356   4.6140   0.8825
 1BL  H29  H  HCH2   0   0.226  -6.4021   2.4143  -0.0390
 1BL  H30  H  HCH2   0   0.229  -5.4146   2.2117   1.3907
 1BL  H31  H  HCR6   0   0.216  -4.0152  -0.0739   1.4868
 1BL  H32  H  HCH3   0   0.208  -2.6514  -1.5855   2.3350
 1BL  H33  H  HCH3   0   0.236  -2.6700  -3.2102   2.9935
 1BL  H34  H  HCH3   0   0.233  -2.5057  -2.9715   1.2498
 1BL  H35  H  HCH3   0   0.229  -6.2590  -2.1039   3.2215
 1BL  H36  H  HCH3   0   0.227  -4.8442  -2.5899   4.1595
 1BL  H37  H  HCH3   0   0.228  -4.8964  -1.0005   3.4040
 1BL  H38  H  HCH3   0   0.230  -4.4992  -4.6301   1.0703
 1BL  H39  H  HCH3   0   0.237  -4.6249  -4.6504   2.8263
 1BL  H40  H  HCH3   0   0.230  -6.0318  -4.2378   1.8566
 1BL  H41  H  HCR6   0   0.247  -5.9996  -3.4455  -0.2334
 1BL  H42  H  HCR6   0   0.247  -6.5933  -2.0835  -2.1724
 1BL  H43  H  HCR6   0   0.241  -5.8936   0.2443  -2.3425
 1BL  C17  C  C      0   0.565   2.8179   1.4163   0.1723

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
 1BL  O23  C21  deloc     1.253  0.020  1.253
 1BL  C21  O22  deloc     1.240  0.020  1.240
 1BL  C21  C20  single    1.546  0.020  1.546
 1BL  F7   C1   single    1.341  0.020  1.341
 1BL  C20  O41  single    1.406  0.020  1.406
 1BL  C20  C19  single    1.525  0.020  1.525
 1BL  C1   C2   aromatic  1.381  0.020  1.381
 1BL  C1   C6   aromatic  1.381  0.020  1.381
 1BL  C2   C3   aromatic  1.391  0.020  1.391
 1BL  C19  C18  single    1.525  0.020  1.525
 1BL  C6   C5   aromatic  1.382  0.020  1.382
 1BL  C18  C17  single    1.513  0.020  1.513
 1BL  C3   C9   single    1.500  0.020  1.500
 1BL  C3   C4   aromatic  1.392  0.020  1.392
 1BL  N16  C17  single    1.348  0.020  1.348
 1BL  N16  C10  single    1.443  0.020  1.443
 1BL  C9   C10  single    1.542  0.020  1.542
 1BL  C17  O24  double    1.222  0.020  1.222
 1BL  C5   C4   aromatic  1.379  0.020  1.379
 1BL  C5   F8   single    1.341  0.020  1.341
 1BL  C10  C11  single    1.534  0.020  1.534
 1BL  C11  C12  single    1.522  0.020  1.522
 1BL  C11  O40  single    1.417  0.020  1.417
 1BL  C12  N13  single    1.445  0.020  1.445
 1BL  N13  C14  single    1.458  0.020  1.458
 1BL  C29  C28  single    1.523  0.020  1.523
 1BL  C29  C14  single    1.537  0.020  1.537
 1BL  C28  C27  single    1.525  0.020  1.525
 1BL  C14  C25  single    1.540  0.020  1.540
 1BL  C14  C30  single    1.536  0.020  1.536
 1BL  C27  C26  single    1.524  0.020  1.524
 1BL  C25  C26  single    1.526  0.020  1.526
 1BL  C30  C31  aromatic  1.394  0.020  1.394
 1BL  C30  C35  aromatic  1.393  0.020  1.393
 1BL  C31  C32  aromatic  1.387  0.020  1.387
 1BL  C35  C34  aromatic  1.395  0.020  1.395
 1BL  C32  C33  aromatic  1.388  0.020  1.388
 1BL  C39  C36  single    1.535  0.020  1.535
 1BL  C34  C33  aromatic  1.392  0.020  1.392
 1BL  C34  C36  single    1.525  0.020  1.525
 1BL  C36  C38  single    1.535  0.020  1.535
 1BL  C36  C37  single    1.529  0.020  1.529
 1BL  C2   H1   single    0.930  0.020  1.080
 1BL  C4   H2   single    0.930  0.020  1.080
 1BL  C10  H3   single    0.970  0.020  1.090
 1BL  C11  H4   single    0.970  0.020  1.090
 1BL  C12  H5   single    0.970  0.020  1.090
 1BL  C12  H6   single    0.970  0.020  1.090
 1BL  C9   H7   single    0.970  0.020  1.090
 1BL  C9   H8   single    0.970  0.020  1.090
 1BL  C6   H9   single    0.930  0.020  1.080
 1BL  C18  H10  single    0.970  0.020  1.090
 1BL  C18  H11  single    0.970  0.020  1.090
 1BL  C19  H12  single    0.970  0.020  1.090
 1BL  C19  H13  single    0.970  0.020  1.090
 1BL  C20  H14  single    0.970  0.020  1.090
 1BL  O41  H15  single    0.850  0.020  0.980
 1BL  N16  H17  single    0.860  0.020  1.020
 1BL  O40  H18  single    0.850  0.020  0.980
 1BL  N13  H19  single    0.890  0.020  1.040
 1BL  C29  H21  single    0.970  0.020  1.090
 1BL  C29  H22  single    0.970  0.020  1.090
 1BL  C28  H23  single    0.970  0.020  1.090
 1BL  C28  H24  single    0.970  0.020  1.090
 1BL  C27  H25  single    0.970  0.020  1.090
 1BL  C27  H26  single    0.970  0.020  1.090
 1BL  C26  H27  single    0.970  0.020  1.090
 1BL  C26  H28  single    0.970  0.020  1.090
 1BL  C25  H29  single    0.970  0.020  1.090
 1BL  C25  H30  single    0.970  0.020  1.090
 1BL  C35  H31  single    0.930  0.020  1.080
 1BL  C39  H32  single    0.970  0.020  1.090
 1BL  C39  H33  single    0.970  0.020  1.090
 1BL  C39  H34  single    0.970  0.020  1.090
 1BL  C38  H35  single    0.970  0.020  1.090
 1BL  C38  H36  single    0.970  0.020  1.090
 1BL  C38  H37  single    0.970  0.020  1.090
 1BL  C37  H38  single    0.970  0.020  1.090
 1BL  C37  H39  single    0.970  0.020  1.090
 1BL  C37  H40  single    0.970  0.020  1.090
 1BL  C33  H41  single    0.930  0.020  1.080
 1BL  C32  H42  single    0.930  0.020  1.080
 1BL  C31  H43  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
 1BL  H1   C2   C1   120.13  3.000
 1BL  H1   C2   C3   120.96  3.000
 1BL  C1   C2   C3   118.91  3.000
 1BL  C9   C3   C4   119.69  3.000
 1BL  C4   C3   C2   119.68  3.000
 1BL  C9   C3   C2   120.58  3.000
 1BL  F8   C5   C6   118.27  3.000
 1BL  F8   C5   C4   118.86  3.000
 1BL  C6   C5   C4   122.88  3.000
 1BL  H2   C4   C5   120.20  3.000
 1BL  H2   C4   C3   120.75  3.000
 1BL  C5   C4   C3   119.04  3.000
 1BL  H3   C10  N16  107.36  3.000
 1BL  H3   C10  C9   108.26  3.000
 1BL  N16  C10  C9   110.53  3.000
 1BL  H3   C10  C11  107.46  3.000
 1BL  C9   C10  C11  113.52  3.000
 1BL  N16  C10  C11  109.48  3.000
 1BL  H4   C11  O40  104.99  3.000
 1BL  H4   C11  C12  107.81  3.000
 1BL  O40  C11  C12  111.99  3.000
 1BL  H4   C11  C10  106.99  3.000
 1BL  O40  C11  C10  111.74  3.000
 1BL  C12  C11  C10  112.80  3.000
 1BL  H6   C12  H5   106.16  3.000
 1BL  H6   C12  N13  113.11  3.000
 1BL  H5   C12  N13  109.55  3.000
 1BL  H6   C12  C11  109.92  3.000
 1BL  H5   C12  C11  107.95  3.000
 1BL  N13  C12  C11  109.97  3.000
 1BL  H8   C9   H7   107.22  3.000
 1BL  H8   C9   C10  110.19  3.000
 1BL  H7   C9   C10  109.36  3.000
 1BL  H8   C9   C3   109.34  3.000
 1BL  H7   C9   C3   109.32  3.000
 1BL  C10  C9   C3   111.31  3.000
 1BL  F7   C1   C6   118.26  3.000
 1BL  C6   C1   C2   122.99  3.000
 1BL  F7   C1   C2   118.75  3.000
 1BL  H9   C6   C1   121.71  3.000
 1BL  H9   C6   C5   121.80  3.000
 1BL  C1   C6   C5   116.49  3.000
 1BL  H11  C18  H10  106.62  3.000
 1BL  H11  C18  C19  110.20  3.000
 1BL  H10  C18  C19  109.52  3.000
 1BL  H11  C18  C17  110.90  3.000
 1BL  H10  C18  C17  107.54  3.000
 1BL  C19  C18  C17  111.87  3.000
 1BL  H13  C19  H12  106.92  3.000
 1BL  H13  C19  C20  108.76  3.000
 1BL  H12  C19  C20  109.38  3.000
 1BL  H13  C19  C18  109.65  3.000
 1BL  H12  C19  C18  109.52  3.000
 1BL  C20  C19  C18  112.46  3.000
 1BL  H14  C20  C21  107.73  3.000
 1BL  H14  C20  O41  109.56  3.000
 1BL  C21  C20  O41  109.16  3.000
 1BL  H14  C20  C19  107.89  3.000
 1BL  O41  C20  C19  111.63  3.000
 1BL  C21  C20  C19  110.78  3.000
 1BL  H15  O41  C20  101.82  3.000
 1BL  O22  C21  O23  127.47  3.000
 1BL  O22  C21  C20  117.88  3.000
 1BL  O23  C21  C20  114.65  3.000
 1BL  H17  N16  C17  118.19  3.000
 1BL  H17  N16  C10  116.98  3.000
 1BL  C17  N16  C10  124.52  3.000
 1BL  H18  O40  C11  109.15  3.000
 1BL  H19  N13  C14  110.31  3.000
 1BL  H19  N13  C12  110.17  3.000
 1BL  C14  N13  C12  117.20  3.000
 1BL  C30  C14  C25  108.28  3.000
 1BL  C30  C14  C29  111.95  3.000
 1BL  C25  C14  C29  108.01  3.000
 1BL  C30  C14  N13  112.51  3.000
 1BL  C25  C14  N13  107.07  3.000
 1BL  C29  C14  N13  108.82  3.000
 1BL  H22  C29  H21  105.97  3.000
 1BL  H22  C29  C28  108.07  3.000
 1BL  H21  C29  C28  110.82  3.000
 1BL  H22  C29  C14  108.93  3.000
 1BL  H21  C29  C14  110.69  3.000
 1BL  C28  C29  C14  112.12  3.000
 1BL  H24  C28  H23  106.73  3.000
 1BL  H24  C28  C27  110.02  3.000
 1BL  H23  C28  C27  109.86  3.000
 1BL  H24  C28  C29  109.23  3.000
 1BL  H23  C28  C29  110.01  3.000
 1BL  C27  C28  C29  110.90  3.000
 1BL  H26  C27  H25  106.26  3.000
 1BL  H26  C27  C26  109.32  3.000
 1BL  H25  C27  C26  110.06  3.000
 1BL  H26  C27  C28  109.07  3.000
 1BL  H25  C27  C28  110.39  3.000
 1BL  C26  C27  C28  111.58  3.000
 1BL  H28  C26  H27  106.52  3.000
 1BL  H28  C26  C25  109.19  3.000
 1BL  H27  C26  C25  109.61  3.000
 1BL  H28  C26  C27  110.07  3.000
 1BL  H27  C26  C27  109.53  3.000
 1BL  C25  C26  C27  111.78  3.000
 1BL  H30  C25  H29  106.06  3.000
 1BL  H30  C25  C26  110.10  3.000
 1BL  H29  C25  C26  109.78  3.000
 1BL  H30  C25  C14  109.49  3.000
 1BL  H29  C25  C14  108.28  3.000
 1BL  C26  C25  C14  112.88  3.000
 1BL  C31  C30  C35  117.52  3.000
 1BL  C35  C30  C14  119.32  3.000
 1BL  C31  C30  C14  123.16  3.000
 1BL  H31  C35  C34  118.30  3.000
 1BL  H31  C35  C30  118.43  3.000
 1BL  C34  C35  C30  123.26  3.000
 1BL  C33  C34  C36  122.94  3.000
 1BL  C36  C34  C35  119.47  3.000
 1BL  C33  C34  C35  117.59  3.000
 1BL  C37  C36  C38  108.23  3.000
 1BL  C37  C36  C39  108.14  3.000
 1BL  C38  C36  C39  109.21  3.000
 1BL  C37  C36  C34  112.38  3.000
 1BL  C38  C36  C34  109.66  3.000
 1BL  C39  C36  C34  109.16  3.000
 1BL  H34  C39  H33  108.12  3.000
 1BL  H34  C39  H32  108.02  3.000
 1BL  H33  C39  H32  106.86  3.000
 1BL  H34  C39  C36  111.56  3.000
 1BL  H33  C39  C36  110.56  3.000
 1BL  H32  C39  C36  111.54  3.000
 1BL  H37  C38  H36  107.50  3.000
 1BL  H37  C38  H35  107.76  3.000
 1BL  H36  C38  H35  107.91  3.000
 1BL  H37  C38  C36  112.16  3.000
 1BL  H36  C38  C36  110.22  3.000
 1BL  H35  C38  C36  111.12  3.000
 1BL  H40  C37  H39  107.31  3.000
 1BL  H40  C37  H38  108.05  3.000
 1BL  H39  C37  H38  107.52  3.000
 1BL  H40  C37  C36  112.05  3.000
 1BL  H39  C37  C36  109.56  3.000
 1BL  H38  C37  C36  112.13  3.000
 1BL  H41  C33  C32  118.80  3.000
 1BL  H41  C33  C34  120.86  3.000
 1BL  C32  C33  C34  120.33  3.000
 1BL  H42  C32  C31  119.56  3.000
 1BL  H42  C32  C33  119.55  3.000
 1BL  C31  C32  C33  120.88  3.000
 1BL  H43  C31  C32  118.47  3.000
 1BL  H43  C31  C30  121.13  3.000
 1BL  C32  C31  C30  120.39  3.000
 1BL  N16  C17  C18  114.85  3.000
 1BL  N16  C17  O24  123.18  3.000
 1BL  C18  C17  O24  121.96  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
 1BL  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 1BL  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 1BL  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 1BL  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 1BL  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 1BL  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 1BL  CONST_07  C33  C32  C31  C30     0.00   0.0  0
 1BL  CONST_08  C33  C34  C35  C30     0.00   0.0  0
 1BL  CONST_09  C32  C31  C30  C35     0.00   0.0  0
 1BL  CONST_10  C32  C33  C34  C35     0.00   0.0  0
 1BL  CONST_11  C31  C30  C35  C34     0.00   0.0  0
 1BL  CONST_12  C31  C32  C33  C34     0.00   0.0  0
 1BL  CONST_13  C32  C31  C30  C14   180.00   0.0  0
 1BL  CONST_14  C34  C35  C30  C14   180.00   0.0  0
 1BL  CONST_15  F7   C1   C2   C3    180.00   0.0  0
 1BL  CONST_16  F8   C5   C4   C3    180.00   0.0  0
 1BL  CONST_17  F7   C1   C6   C5    180.00   0.0  0
 1BL  CONST_18  C9   C3   C4   C5    180.00   0.0  0
 1BL  CONST_19  C1   C2   C3   C9    180.00   0.0  0
 1BL  CONST_20  F8   C5   C6   C1    180.00   0.0  0
 1BL  CONST_21  C36  C34  C35  C30   180.00   0.0  0
 1BL  CONST_22  C32  C33  C34  C36   180.00   0.0  0
 1BL  CONST_23  H9   C6   C1   C2    180.00   0.0  0
 1BL  CONST_24  H2   C4   C3   C2    180.00   0.0  0
 1BL  CONST_25  H1   C2   C3   C4    180.00   0.0  0
 1BL  CONST_26  H43  C31  C30  C14     0.00   0.0  0
 1BL  CONST_27  H31  C35  C30  C14     0.00   0.0  0
 1BL  CONST_28  H42  C32  C31  C30   180.00   0.0  0
 1BL  CONST_29  H41  C33  C34  C35   180.00   0.0  0
 1BL  CONST_30  C18  C17  N16  C10   180.00   0.0  0
 1BL  CONST_31  O24  C17  N16  C10     0.00   0.0  0
 1BL  CONST_32  H17  N16  C17  O24   180.00   0.0  0
 1BL  Var_01    C27  C28  C29  C14   -58.08  30.0  1
 1BL  Var_02    C27  C26  C25  C14    54.35  30.0  1
 1BL  Var_03    C26  C27  C28  C29    54.39  30.0  1
 1BL  Var_04    C25  C26  C27  C28   -52.61  30.0  1
 1BL  Var_05    C10  C9   C3   C2     93.91  30.0  2
 1BL  Var_06    C39  C36  C34  C35   -56.50  30.0  2
 1BL  Var_07    C14  N13  C12  C11  -172.08  30.0  3
 1BL  Var_08    H32  C39  C36  C34    64.21  30.0  3
 1BL  Var_09    H35  C38  C36  C34    62.52  30.0  3
 1BL  Var_10    H38  C37  C36  C34    60.66  30.0  3
 1BL  Var_11    C19  C18  C17  O24   -49.14  30.0  2
 1BL  Var_12    C20  C19  C18  C17   177.39  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1BL  chir_01  C10  N16  C9   C11  negativ
 1BL  chir_02  C11  O40  C10  C12  negativ
 1BL  chir_03  C20  C21  O41  C19  positiv
 1BL  chir_04  C14  C29  C25  C30  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
 1BL  plan-1  C2   0.020
 1BL  plan-1  C3   0.020
 1BL  plan-1  C5   0.020
 1BL  plan-1  C4   0.020
 1BL  plan-1  C9   0.020
 1BL  plan-1  C1   0.020
 1BL  plan-1  C6   0.020
 1BL  plan-1  F8   0.020
 1BL  plan-1  F7   0.020
 1BL  plan-1  H1   0.020
 1BL  plan-1  H2   0.020
 1BL  plan-1  H9   0.020
 1BL  plan-2  C14  0.020
 1BL  plan-2  C30  0.020
 1BL  plan-2  C35  0.020
 1BL  plan-2  C34  0.020
 1BL  plan-2  C36  0.020
 1BL  plan-2  C33  0.020
 1BL  plan-2  C32  0.020
 1BL  plan-2  C31  0.020
 1BL  plan-2  H31  0.020
 1BL  plan-2  H41  0.020
 1BL  plan-2  H42  0.020
 1BL  plan-2  H43  0.020
 1BL  plan-3  C10  0.020
 1BL  plan-3  O24  0.020
 1BL  plan-3  C18  0.020
 1BL  plan-3  N16  0.020
 1BL  plan-3  H17  0.020
 1BL  plan-3  C17  0.020
 1BL  plan-4  C20  0.020
 1BL  plan-4  C21  0.020
 1BL  plan-4  O23  0.020
 1BL  plan-4  O22  0.020

