# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 20:06:46 2021
#   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  82  40  .  2022-07-22  2022-11-17
;
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  -0.494  -45.1950   8.7161  31.4317
 1BL  C3   C  CR6   0   0.175  -45.4202   8.5078  32.7884
 1BL  C5   C  CR6   0   0.558  -44.4899  10.6622  33.2375
 1BL  C4   C  CR16  0  -0.459  -45.0639   9.4977  33.7018
 1BL  C10  C  CH1   0  -0.105  -45.0478   6.4204  34.1494
 1BL  C11  C  CH1   0   0.040  -45.5865   5.0185  34.4817
 1BL  C12  C  CH2   0  -0.266  -44.7198   4.3340  35.5260
 1BL  C9   C  CH2   0  -0.539  -46.0220   7.2181  33.2705
 1BL  C1   C  CR6   0   0.557  -44.6223   9.9043  31.0188
 1BL  C6   C  CR16  0  -0.575  -44.2533  10.9033  31.8964
 1BL  O24  O  O     0  -0.487  -42.5569   7.5149  35.0003
 1BL  C18  C  CH2   0  -0.571  -41.4633   6.8208  32.9865
 1BL  C19  C  CH2   0  -0.487  -41.5039   7.9965  32.0075
 1BL  C20  C  CH1   0  -0.064  -40.2521   8.1078  31.1342
 1BL  O41  O  OH1   0  -0.655  -39.0813   8.2860  31.8813
 1BL  C21  C  C     0   0.516  -40.1195   6.8712  30.2674
 1BL  O23  O  O     0  -0.447  -40.9736   6.5443  29.4809
 1BL  O22  O  OH1   0  -0.574  -39.0016   6.1971  30.4643
 1BL  N16  N  NH1   0  -0.629  -43.7596   6.3121  33.5047
 1BL  F8   F  F     0  -0.311  -44.1447  11.6094  34.1209
 1BL  F7   F  F     0  -0.311  -44.4101  10.0965  29.7092
 1BL  O40  O  OH1   0  -0.671  -46.8977   5.0910  35.0020
 1BL  N13  N  NH1   0  -0.598  -45.1800   2.9802  35.7552
 1BL  C14  C  CT    0   0.015  -44.3676   2.1604  36.6619
 1BL  C29  C  CH2   0  -0.454  -43.0419   1.8096  35.9667
 1BL  C28  C  CH2   0  -0.432  -42.2261   0.7450  36.6971
 1BL  C27  C  CH2   0  -0.426  -43.0351  -0.5234  36.9381
 1BL  C26  C  CH2   0  -0.430  -44.3482  -0.1997  37.6401
 1BL  C25  C  CH2   0  -0.443  -45.1343   0.8423  36.8573
 1BL  C30  C  CR6   0   0.205  -44.1670   2.8898  37.9987
 1BL  C35  C  CR16  0  -0.385  -45.2565   3.0691  38.8480
 1BL  C34  C  CR6   0   0.221  -45.1850   3.7909  40.0386
 1BL  C36  C  CT    0  -0.174  -46.4339   3.9359  40.9027
 1BL  C39  C  CH3   0  -0.631  -47.5288   4.6436  40.0931
 1BL  C38  C  CH3   0  -0.628  -46.9249   2.5452  41.3257
 1BL  C37  C  CH3   0  -0.664  -46.1727   4.7536  42.1683
 1BL  C33  C  CR16  0  -0.364  -43.9596   4.3591  40.3783
 1BL  C32  C  CR16  0  -0.218  -42.8622   4.2096  39.5422
 1BL  C31  C  CR16  0  -0.338  -42.9616   3.4867  38.3635
 1BL  H1   H  HCR6  0   0.278  -45.4600   7.9607  30.7025
 1BL  H2   H  HCR6  0   0.275  -45.2280   9.3631  34.7632
 1BL  H3   H  HCH1  0   0.259  -44.8933   6.9609  35.0850
 1BL  H4   H  HCH1  0   0.211  -45.5692   4.4124  33.5640
 1BL  H5   H  HCH2  0   0.230  -43.6945   4.3033  35.1556
 1BL  H6   H  HCH2  0   0.204  -44.7065   4.9546  36.4354
 1BL  H7   H  HCH2  0   0.272  -46.9266   7.4320  33.8434
 1BL  H8   H  HCH2  0   0.258  -46.3254   6.6164  32.4085
 1BL  H9   H  HCR6  0   0.301  -43.8054  11.8268  31.5543
 1BL  H10  H  HCH2  0   0.259  -41.4820   5.8725  32.4428
 1BL  H11  H  HCH2  0   0.266  -40.5429   6.8498  33.5695
 1BL  H12  H  HCH2  0   0.263  -41.6097   8.9347  32.5593
 1BL  H13  H  HCH2  0   0.251  -42.3796   7.9239  31.3613
 1BL  H14  H  HCH1  0   0.272  -40.4117   8.9441  30.4382
 1BL  H15  H  HOH1  0   0.461  -39.1747   9.1008  32.3856
 1BL  H16  H  HOH1  0   0.483  -38.9831   5.4204  29.8842
 1BL  H17  H  HNH1  0   0.396  -43.7311   5.8525  32.6073
 1BL  H18  H  HOH1  0   0.459  -47.5225   5.1523  34.2740
 1BL  H19  H  HNH1  0   0.337  -46.1259   3.0220  36.1180
 1BL  H21  H  HCH2  0   0.231  -42.4271   2.6988  35.8071
 1BL  H22  H  HCH2  0   0.232  -43.3000   1.4415  34.9688
 1BL  H23  H  HCH2  0   0.229  -41.3311   0.5175  36.1126
 1BL  H24  H  HCH2  0   0.217  -41.8709   1.1310  37.6563
 1BL  H25  H  HCH2  0   0.208  -43.2502  -1.0070  35.9788
 1BL  H26  H  HCH2  0   0.226  -42.4524  -1.2372  37.5255
 1BL  H27  H  HCH2  0   0.229  -44.9525  -1.1029  37.7521
 1BL  H28  H  HCH2  0   0.215  -44.1480   0.1657  38.6525
 1BL  H29  H  HCH2  0   0.232  -46.1012   1.0241  37.3331
 1BL  H30  H  HCH2  0   0.227  -45.3621   0.4493  35.8611
 1BL  H31  H  HCR6  0   0.234  -46.2119   2.6416  38.5652
 1BL  H32  H  HCH3  0   0.225  -48.4363   4.7487  40.6915
 1BL  H33  H  HCH3  0   0.227  -47.2072   5.6417  39.7900
 1BL  H34  H  HCH3  0   0.227  -47.7937   4.0935  39.1891
 1BL  H35  H  HCH3  0   0.227  -46.1608   2.0157  41.8981
 1BL  H36  H  HCH3  0   0.225  -47.8147   2.6304  41.9532
 1BL  H37  H  HCH3  0   0.225  -47.1884   1.9229  40.4695
 1BL  H38  H  HCH3  0   0.229  -45.4235   4.2865  42.8103
 1BL  H39  H  HCH3  0   0.229  -45.8380   5.7675  41.9414
 1BL  H40  H  HCH3  0   0.236  -47.0941   4.8352  42.7471
 1BL  H41  H  HCR6  0   0.244  -43.8466   4.9292  41.2905
 1BL  H42  H  HCR6  0   0.245  -41.9179   4.6662  39.8120
 1BL  H43  H  HCR6  0   0.245  -42.0866   3.4031  37.7335
 1BL  C17  C  C     0   0.542  -42.6332   6.9099  33.9420

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  double    1.206  0.020  1.206
 1BL  C21  O22  single    1.320  0.020  1.320
 1BL  C21  C20  single    1.516  0.020  1.516
 1BL  F7   C1   single    1.341  0.020  1.341
 1BL  C20  O41  single    1.400  0.020  1.400
 1BL  C20  C19  single    1.530  0.020  1.530
 1BL  C1   C2   aromatic  1.382  0.020  1.382
 1BL  C1   C6   aromatic  1.380  0.020  1.380
 1BL  C2   C3   aromatic  1.391  0.020  1.391
 1BL  C19  C18  single    1.530  0.020  1.530
 1BL  C6   C5   aromatic  1.383  0.020  1.383
 1BL  C18  C17  single    1.513  0.020  1.513
 1BL  C3   C9   single    1.503  0.020  1.503
 1BL  C3   C4   aromatic  1.393  0.020  1.393
 1BL  N16  C17  single    1.348  0.020  1.348
 1BL  N16  C10  single    1.445  0.020  1.445
 1BL  C9   C10  single    1.536  0.020  1.536
 1BL  C17  O24  double    1.221  0.020  1.221
 1BL  C5   C4   aromatic  1.379  0.020  1.379
 1BL  C5   F8   single    1.340  0.020  1.340
 1BL  C10  C11  single    1.538  0.020  1.538
 1BL  C11  C12  single    1.520  0.020  1.520
 1BL  C11  O40  single    1.412  0.020  1.412
 1BL  C12  N13  single    1.448  0.020  1.448
 1BL  N13  C14  single    1.468  0.020  1.468
 1BL  C29  C28  single    1.527  0.020  1.527
 1BL  C29  C14  single    1.537  0.020  1.537
 1BL  C28  C27  single    1.524  0.020  1.524
 1BL  C14  C25  single    1.537  0.020  1.537
 1BL  C14  C30  single    1.536  0.020  1.536
 1BL  C27  C26  single    1.524  0.020  1.524
 1BL  C25  C26  single    1.522  0.020  1.522
 1BL  C30  C31  aromatic  1.394  0.020  1.394
 1BL  C30  C35  aromatic  1.393  0.020  1.393
 1BL  C31  C32  aromatic  1.386  0.020  1.386
 1BL  C35  C34  aromatic  1.394  0.020  1.394
 1BL  C32  C33  aromatic  1.388  0.020  1.388
 1BL  C39  C36  single    1.535  0.020  1.535
 1BL  C34  C33  aromatic  1.393  0.020  1.393
 1BL  C34  C36  single    1.526  0.020  1.526
 1BL  C36  C38  single    1.534  0.020  1.534
 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  O22  H16  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   120.00  3.000
 1BL  H1   C2   C3   120.85  3.000
 1BL  C1   C2   C3   119.16  3.000
 1BL  C9   C3   C4   120.12  3.000
 1BL  C4   C3   C2   119.45  3.000
 1BL  C9   C3   C2   120.42  3.000
 1BL  F8   C5   C6   118.15  3.000
 1BL  F8   C5   C4   118.83  3.000
 1BL  C6   C5   C4   123.02  3.000
 1BL  H2   C4   C5   119.89  3.000
 1BL  H2   C4   C3   121.05  3.000
 1BL  C5   C4   C3   119.06  3.000
 1BL  H3   C10  N16  107.06  3.000
 1BL  H3   C10  C9   108.85  3.000
 1BL  N16  C10  C9   110.44  3.000
 1BL  H3   C10  C11  108.40  3.000
 1BL  C9   C10  C11  112.02  3.000
 1BL  N16  C10  C11  109.90  3.000
 1BL  H4   C11  O40  110.50  3.000
 1BL  H4   C11  C12  108.42  3.000
 1BL  O40  C11  C12  107.42  3.000
 1BL  H4   C11  C10  108.45  3.000
 1BL  O40  C11  C10  110.97  3.000
 1BL  C12  C11  C10  111.05  3.000
 1BL  H6   C12  H5   106.57  3.000
 1BL  H6   C12  N13  113.58  3.000
 1BL  H5   C12  N13  109.04  3.000
 1BL  H6   C12  C11  108.69  3.000
 1BL  H5   C12  C11  108.38  3.000
 1BL  N13  C12  C11  110.40  3.000
 1BL  H8   C9   H7   106.94  3.000
 1BL  H8   C9   C10  109.95  3.000
 1BL  H7   C9   C10  109.09  3.000
 1BL  H8   C9   C3   109.28  3.000
 1BL  H7   C9   C3   109.39  3.000
 1BL  C10  C9   C3   112.06  3.000
 1BL  F7   C1   C6   118.37  3.000
 1BL  C6   C1   C2   122.90  3.000
 1BL  F7   C1   C2   118.73  3.000
 1BL  H9   C6   C1   121.84  3.000
 1BL  H9   C6   C5   121.76  3.000
 1BL  C1   C6   C5   116.41  3.000
 1BL  H11  C18  H10  107.67  3.000
 1BL  H11  C18  C19  110.13  3.000
 1BL  H10  C18  C19  110.36  3.000
 1BL  H11  C18  C17  108.27  3.000
 1BL  H10  C18  C17  110.60  3.000
 1BL  C19  C18  C17  109.76  3.000
 1BL  H13  C19  H12  106.17  3.000
 1BL  H13  C19  C20  108.87  3.000
 1BL  H12  C19  C20  107.74  3.000
 1BL  H13  C19  C18  110.43  3.000
 1BL  H12  C19  C18  109.81  3.000
 1BL  C20  C19  C18  113.52  3.000
 1BL  H14  C20  C21  105.73  3.000
 1BL  H14  C20  O41  111.24  3.000
 1BL  C21  C20  O41  109.62  3.000
 1BL  H14  C20  C19  107.32  3.000
 1BL  O41  C20  C19  112.87  3.000
 1BL  C21  C20  C19  109.79  3.000
 1BL  H15  O41  C20  107.82  3.000
 1BL  O22  C21  O23  123.95  3.000
 1BL  O22  C21  C20  113.91  3.000
 1BL  O23  C21  C20  122.14  3.000
 1BL  H16  O22  C21  109.63  3.000
 1BL  H17  N16  C17  117.84  3.000
 1BL  H17  N16  C10  117.16  3.000
 1BL  C17  N16  C10  124.55  3.000
 1BL  H18  O40  C11  109.13  3.000
 1BL  H19  N13  C14  108.56  3.000
 1BL  H19  N13  C12  108.34  3.000
 1BL  C14  N13  C12  116.36  3.000
 1BL  C30  C14  C25  111.20  3.000
 1BL  C30  C14  C29  112.91  3.000
 1BL  C25  C14  C29  106.97  3.000
 1BL  C30  C14  N13  110.17  3.000
 1BL  C25  C14  N13  106.34  3.000
 1BL  C29  C14  N13  108.99  3.000
 1BL  H22  C29  H21  105.85  3.000
 1BL  H22  C29  C28  109.12  3.000
 1BL  H21  C29  C28  109.67  3.000
 1BL  H22  C29  C14  106.60  3.000
 1BL  H21  C29  C14  111.44  3.000
 1BL  C28  C29  C14  113.79  3.000
 1BL  H24  C28  H23  106.07  3.000
 1BL  H24  C28  C27  109.12  3.000
 1BL  H23  C28  C27  110.25  3.000
 1BL  H24  C28  C29  110.31  3.000
 1BL  H23  C28  C29  109.07  3.000
 1BL  C27  C28  C29  111.86  3.000
 1BL  H26  C27  H25  106.68  3.000
 1BL  H26  C27  C26  110.53  3.000
 1BL  H25  C27  C26  109.15  3.000
 1BL  H26  C27  C28  110.22  3.000
 1BL  H25  C27  C28  109.46  3.000
 1BL  C26  C27  C28  110.70  3.000
 1BL  H28  C26  H27  106.39  3.000
 1BL  H28  C26  C25  109.97  3.000
 1BL  H27  C26  C25  109.45  3.000
 1BL  H28  C26  C27  109.84  3.000
 1BL  H27  C26  C27  110.38  3.000
 1BL  C25  C26  C27  110.71  3.000
 1BL  H30  C25  H29  105.77  3.000
 1BL  H30  C25  C26  109.25  3.000
 1BL  H29  C25  C26  110.31  3.000
 1BL  H30  C25  C14  107.21  3.000
 1BL  H29  C25  C14  110.73  3.000
 1BL  C26  C25  C14  113.25  3.000
 1BL  C31  C30  C35  117.50  3.000
 1BL  C35  C30  C14  119.31  3.000
 1BL  C31  C30  C14  122.97  3.000
 1BL  H31  C35  C34  118.17  3.000
 1BL  H31  C35  C30  118.65  3.000
 1BL  C34  C35  C30  123.17  3.000
 1BL  C33  C34  C36  122.91  3.000
 1BL  C36  C34  C35  119.40  3.000
 1BL  C33  C34  C35  117.69  3.000
 1BL  C37  C36  C38  108.13  3.000
 1BL  C37  C36  C39  108.17  3.000
 1BL  C38  C36  C39  109.58  3.000
 1BL  C37  C36  C34  112.32  3.000
 1BL  C38  C36  C34  109.39  3.000
 1BL  C39  C36  C34  109.21  3.000
 1BL  H34  C39  H33  107.61  3.000
 1BL  H34  C39  H32  107.51  3.000
 1BL  H33  C39  H32  108.00  3.000
 1BL  H34  C39  C36  112.20  3.000
 1BL  H33  C39  C36  110.98  3.000
 1BL  H32  C39  C36  110.37  3.000
 1BL  H37  C38  H36  107.38  3.000
 1BL  H37  C38  H35  107.69  3.000
 1BL  H36  C38  H35  107.87  3.000
 1BL  H37  C38  C36  112.21  3.000
 1BL  H36  C38  C36  110.39  3.000
 1BL  H35  C38  C36  111.11  3.000
 1BL  H40  C37  H39  107.44  3.000
 1BL  H40  C37  H38  107.43  3.000
 1BL  H39  C37  H38  108.02  3.000
 1BL  H40  C37  C36  109.56  3.000
 1BL  H39  C37  C36  112.15  3.000
 1BL  H38  C37  C36  112.03  3.000
 1BL  H41  C33  C32  118.83  3.000
 1BL  H41  C33  C34  120.84  3.000
 1BL  C32  C33  C34  120.32  3.000
 1BL  H42  C32  C31  119.62  3.000
 1BL  H42  C32  C33  119.61  3.000
 1BL  C31  C32  C33  120.78  3.000
 1BL  H43  C31  C32  118.53  3.000
 1BL  H43  C31  C30  120.94  3.000
 1BL  C32  C31  C30  120.53  3.000
 1BL  N16  C17  C18  114.53  3.000
 1BL  N16  C17  O24  123.57  3.000
 1BL  C18  C17  O24  121.87  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  CONST_33  H16  O22  C21  C20  180.00   0.0  0
 1BL  Var_01    C27  C28  C29  C14   54.79  30.0  1
 1BL  Var_02    C27  C26  C25  C14  -58.75  30.0  1
 1BL  Var_03    C26  C27  C28  C29  -53.22  30.0  1
 1BL  Var_04    C25  C26  C27  C28   54.98  30.0  1
 1BL  Var_05    C10  C9   C3   C2   115.43  30.0  2
 1BL  Var_06    C39  C36  C34  C35  -60.12  30.0  2
 1BL  Var_07    C14  N13  C12  C11  175.17  30.0  3
 1BL  Var_08    H32  C39  C36  C34  179.45  30.0  3
 1BL  Var_09    H35  C38  C36  C34   59.87  30.0  3
 1BL  Var_10    H38  C37  C36  C34  -61.30  30.0  3
 1BL  Var_11    C19  C18  C17  O24  -89.78  30.0  2
 1BL  Var_12    C20  C19  C18  C17  171.56  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
 1BL  plan-4  H16  0.020

