# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:04:43 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6
#
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
 9LY  9LY  (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide  ligand  70  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9LY
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
 9LY  C4   C  CR16  0  -0.491  -3.4797   2.9741  -1.6707
 9LY  C7   C  CR56  0   0.130  -2.4773   2.2648  -1.0079
 9LY  C8   C  CR56  0   0.360  -2.6433   0.9087  -0.6854
 9LY  C13  C  CH1   0  -0.275  -2.0844  -1.5624   1.1962
 9LY  C17  C  CH2   0  -0.422  -1.4298  -2.8396   1.7308
 9LY  C20  C  CH2   0  -0.432  -3.6610  -1.5872   3.1630
 9LY  C21  C  CH2   0  -0.421  -2.6795  -0.7516   2.3476
 9LY  C22  C  CH2   0  -0.436   2.3626  -3.6052  -1.1153
 9LY  C24  C  CH2   0  -0.433   4.0349  -3.4623  -2.9936
 9LY  C26  C  CH2   0  -0.422   2.3772  -1.5963  -2.6384
 9LY  C28  C  CR6   0  -0.156   0.6656   1.6705   0.5285
 9LY  C1   C  CR6   0   0.385  -4.6190   2.2864  -1.9980
 9LY  N10  N  N     0  -0.453  -1.2522   2.7080  -0.5854
 9LY  C38  C  CR5   0   0.439  -0.6983   1.6777  -0.0166
 9LY  C29  C  CR16  0  -0.151   0.9373   1.5567   1.8907
 9LY  C30  C  CR16  0  -0.358   2.2453   1.5355   2.3292
 9LY  C31  C  CR6   0   0.553   3.2462   1.6307   1.3648
 9LY  N32  N  N     0  -0.437   3.0069   1.7509   0.0729
 9LY  C27  C  CR16  0  -0.053   1.7483   1.7726  -0.3352
 9LY  N33  N  NR5   0  -0.384   4.5954   1.5999   1.7297
 9LY  C34  C  CR15  0   0.059   5.6705   1.6652   0.9012
 9LY  C35  C  CR15  0  -0.516   6.7772   1.5930   1.6996
 9LY  C36  C  CR15  0  -0.016   6.2628   1.4843   3.0097
 9LY  N37  N  N     0  -0.279   4.9504   1.4891   3.0143
 9LY  N9   N  NR5   0  -0.546  -1.4901   0.5581  -0.0218
 9LY  C11  C  CH1   0  -0.220  -1.0445  -0.7563   0.4161
 9LY  C18  C  CH2   0  -0.432  -2.4122  -3.6762   2.5421
 9LY  C19  C  CH2   0  -0.432  -3.0232  -2.8697   3.6819
 9LY  C12  C  C     0   0.579  -0.5255  -1.5127  -0.8080
 9LY  O14  O  O     0  -0.473  -1.2791  -1.8092  -1.7216
 9LY  N15  N  NH1   0  -0.632   0.7830  -1.7869  -0.7729
 9LY  C16  C  CH1   0  -0.075   1.5146  -2.5262  -1.7848
 9LY  C23  C  CH2   0  -0.438   3.1709  -4.3884  -2.1435
 9LY  C25  C  CH2   0  -0.440   3.1855  -2.3868  -3.6631
 9LY  C3   C  CR16  0  -0.458  -3.7969   0.2112  -1.0370
 9LY  C2   C  CR6   0   0.403  -4.7692   0.9302  -1.6876
 9LY  F6   F  F     0  -0.310  -5.9061   0.3251  -2.0533
 9LY  H1   H  HCR6  0   0.292  -3.3642   4.0206  -1.9198
 9LY  H2   H  HCH1  0   0.247  -2.8950  -1.8663   0.5290
 9LY  H4   H  HCH2  0   0.219  -0.5777  -2.5644   2.3635
 9LY  H5   H  HCH2  0   0.234  -4.0485  -0.9922   3.9929
 9LY  H6   H  HCH2  0   0.215  -4.5222  -1.8407   2.5353
 9LY  H7   H  HCH2  0   0.216  -1.8685  -0.3988   2.9964
 9LY  H8   H  HCH2  0   0.243  -3.1875   0.1409   1.9751
 9LY  H9   H  HCH2  0   0.218   3.0452  -3.1313  -0.3995
 9LY  H10  H  HCH2  0   0.242   1.7168  -4.2744  -0.5420
 9LY  H11  H  HCH2  0   0.212   4.7923  -2.9878  -2.3604
 9LY  H12  H  HCH2  0   0.232   4.5759  -4.0390  -3.7473
 9LY  H13  H  HCH2  0   0.238   1.7406  -0.8601  -3.1355
 9LY  H14  H  HCH2  0   0.211   3.0574  -1.0391  -1.9838
 9LY  H15  H  HCR6  0   0.291   0.1300   1.4868   2.6091
 9LY  H16  H  HCR6  0   0.297   2.4800   1.4483   3.3788
 9LY  H17  H  HCR6  0   0.280   1.5893   1.8679  -1.4033
 9LY  H18  H  HCR5  0   0.304   5.5616   1.7537  -0.1655
 9LY  H19  H  HCR5  0   0.274   7.8088   1.6142   1.3922
 9LY  H20  H  HCR5  0   0.274   6.8083   1.4027   3.9375
 9LY  H21  H  HCH1  0   0.276  -0.2232  -0.5799   1.1129
 9LY  H22  H  HCH2  0   0.215  -3.2092  -4.0402   1.8852
 9LY  H23  H  HCH2  0   0.234  -1.9036  -4.5615   2.9302
 9LY  H24  H  HCH2  0   0.212  -2.2431  -2.6238   4.4104
 9LY  H25  H  HCH2  0   0.231  -3.7639  -3.4709   4.2145
 9LY  H26  H  HNH1  0   0.392   1.3113  -1.4763   0.0281
 9LY  H27  H  HCH1  0   0.248   0.7750  -3.0094  -2.4278
 9LY  H28  H  HCH2  0   0.234   3.7898  -5.1329  -1.6380
 9LY  H29  H  HCH2  0   0.217   2.4861  -4.9421  -2.7943
 9LY  H30  H  HCH2  0   0.235   3.8142  -1.7067  -4.2416
 9LY  H31  H  HCH2  0   0.216   2.5017  -2.8605  -4.3758
 9LY  H32  H  HCR6  0   0.300  -3.9516  -0.8385  -0.8393
 9LY  F5   F  F     0  -0.311  -5.6252   2.9008  -2.6336
 9LY  H3   H  HCH2  0   0.244  -1.0272  -3.4402   0.9107

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
 9LY  C24  C25  single    1.525  0.020  1.525
 9LY  C24  C23  single    1.525  0.020  1.525
 9LY  C25  C26  single    1.526  0.020  1.526
 9LY  C23  C22  single    1.524  0.020  1.524
 9LY  C34  C35  aromatic  1.367  0.020  1.367
 9LY  C34  N33  aromatic  1.359  0.020  1.359
 9LY  C35  C36  aromatic  1.412  0.020  1.412
 9LY  N32  C27  aromatic  1.323  0.020  1.323
 9LY  N32  C31  aromatic  1.319  0.020  1.319
 9LY  C26  C16  single    1.529  0.020  1.529
 9LY  C22  C16  single    1.527  0.020  1.527
 9LY  C27  C28  aromatic  1.389  0.020  1.389
 9LY  N33  C31  single    1.398  0.020  1.398
 9LY  N33  N37  aromatic  1.337  0.020  1.337
 9LY  N10  C7   aromatic  1.369  0.020  1.369
 9LY  N10  C38  aromatic  1.301  0.020  1.301
 9LY  C4   C7   aromatic  1.395  0.020  1.395
 9LY  C4   C1   aromatic  1.370  0.020  1.370
 9LY  C36  N37  aromatic  1.312  0.020  1.312
 9LY  C31  C30  aromatic  1.393  0.020  1.393
 9LY  F5   C1   single    1.339  0.020  1.339
 9LY  C16  N15  single    1.451  0.020  1.451
 9LY  C7   C8   aromatic  1.404  0.020  1.404
 9LY  C28  C38  single    1.469  0.020  1.469
 9LY  C28  C29  aromatic  1.394  0.020  1.394
 9LY  C38  N9   aromatic  1.371  0.020  1.371
 9LY  C1   C2   aromatic  1.399  0.020  1.399
 9LY  N15  C12  single    1.337  0.020  1.337
 9LY  C30  C29  aromatic  1.380  0.020  1.380
 9LY  C8   N9   aromatic  1.376  0.020  1.376
 9LY  C8   C3   aromatic  1.393  0.020  1.393
 9LY  N9   C11  single    1.455  0.020  1.455
 9LY  C2   C3   aromatic  1.373  0.020  1.373
 9LY  C2   F6   single    1.339  0.020  1.339
 9LY  C12  C11  single    1.530  0.020  1.530
 9LY  C12  O14  double    1.221  0.020  1.221
 9LY  C11  C13  single    1.530  0.020  1.530
 9LY  C13  C21  single    1.529  0.020  1.529
 9LY  C13  C17  single    1.531  0.020  1.531
 9LY  C21  C20  single    1.525  0.020  1.525
 9LY  C17  C18  single    1.524  0.020  1.524
 9LY  C20  C19  single    1.523  0.020  1.523
 9LY  C18  C19  single    1.524  0.020  1.524
 9LY  C4   H1   single    0.930  0.020  1.080
 9LY  C13  H2   single    0.970  0.020  1.090
 9LY  C17  H3   single    0.970  0.020  1.090
 9LY  C17  H4   single    0.970  0.020  1.090
 9LY  C20  H5   single    0.970  0.020  1.090
 9LY  C20  H6   single    0.970  0.020  1.090
 9LY  C21  H7   single    0.970  0.020  1.090
 9LY  C21  H8   single    0.970  0.020  1.090
 9LY  C22  H9   single    0.970  0.020  1.090
 9LY  C22  H10  single    0.970  0.020  1.090
 9LY  C24  H11  single    0.970  0.020  1.090
 9LY  C24  H12  single    0.970  0.020  1.090
 9LY  C26  H13  single    0.970  0.020  1.090
 9LY  C26  H14  single    0.970  0.020  1.090
 9LY  C29  H15  single    0.930  0.020  1.080
 9LY  C30  H16  single    0.930  0.020  1.080
 9LY  C27  H17  single    0.930  0.020  1.080
 9LY  C34  H18  single    0.930  0.020  1.080
 9LY  C35  H19  single    0.930  0.020  1.080
 9LY  C36  H20  single    0.930  0.020  1.080
 9LY  C11  H21  single    0.970  0.020  1.090
 9LY  C18  H22  single    0.970  0.020  1.090
 9LY  C18  H23  single    0.970  0.020  1.090
 9LY  C19  H24  single    0.970  0.020  1.090
 9LY  C19  H25  single    0.970  0.020  1.090
 9LY  N15  H26  single    0.860  0.020  1.020
 9LY  C16  H27  single    0.970  0.020  1.090
 9LY  C23  H28  single    0.970  0.020  1.090
 9LY  C23  H29  single    0.970  0.020  1.090
 9LY  C25  H30  single    0.970  0.020  1.090
 9LY  C25  H31  single    0.970  0.020  1.090
 9LY  C3   H32  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
 9LY  H1   C4   C1   121.27  3.000
 9LY  H1   C4   C7   121.62  3.000
 9LY  C1   C4   C7   117.11  3.000
 9LY  N10  C7   C8   110.34  3.000
 9LY  C8   C7   C4   121.01  3.000
 9LY  N10  C7   C4   128.66  3.000
 9LY  C3   C8   N9   133.48  3.000
 9LY  C3   C8   C7   121.58  3.000
 9LY  N9   C8   C7   104.95  3.000
 9LY  H2   C13  C11  109.84  3.000
 9LY  H2   C13  C21  108.57  3.000
 9LY  C11  C13  C21  111.67  3.000
 9LY  H2   C13  C17  107.35  3.000
 9LY  C21  C13  C17  110.23  3.000
 9LY  C11  C13  C17  109.08  3.000
 9LY  H4   C17  H3   106.53  3.000
 9LY  H4   C17  C18  109.35  3.000
 9LY  H3   C17  C18  109.58  3.000
 9LY  H4   C17  C13  108.92  3.000
 9LY  H3   C17  C13  110.71  3.000
 9LY  C18  C17  C13  111.60  3.000
 9LY  H6   C20  H5   106.41  3.000
 9LY  H6   C20  C19  109.24  3.000
 9LY  H5   C20  C19  110.39  3.000
 9LY  H6   C20  C21  109.04  3.000
 9LY  H5   C20  C21  109.64  3.000
 9LY  C19  C20  C21  111.95  3.000
 9LY  H8   C21  H7   106.42  3.000
 9LY  H8   C21  C20  109.31  3.000
 9LY  H7   C21  C20  109.62  3.000
 9LY  H8   C21  C13  110.95  3.000
 9LY  H7   C21  C13  109.16  3.000
 9LY  C20  C21  C13  111.26  3.000
 9LY  H10  C22  H9   106.86  3.000
 9LY  H10  C22  C23  110.65  3.000
 9LY  H9   C22  C23  109.40  3.000
 9LY  H10  C22  C16  109.55  3.000
 9LY  H9   C22  C16  109.05  3.000
 9LY  C23  C22  C16  111.21  3.000
 9LY  H12  C24  H11  106.57  3.000
 9LY  H12  C24  C25  110.19  3.000
 9LY  H11  C24  C25  109.47  3.000
 9LY  H12  C24  C23  110.16  3.000
 9LY  H11  C24  C23  109.42  3.000
 9LY  C25  C24  C23  110.94  3.000
 9LY  H14  C26  H13  106.90  3.000
 9LY  H14  C26  C25  109.61  3.000
 9LY  H13  C26  C25  110.62  3.000
 9LY  H14  C26  C16  109.02  3.000
 9LY  H13  C26  C16  109.57  3.000
 9LY  C25  C26  C16  111.02  3.000
 9LY  C27  C28  C29  117.51  3.000
 9LY  C29  C28  C38  122.97  3.000
 9LY  C27  C28  C38  119.52  3.000
 9LY  C2   C1   F5   117.98  3.000
 9LY  C2   C1   C4   121.50  3.000
 9LY  F5   C1   C4   120.51  3.000
 9LY  C38  N10  C7   105.04  3.000
 9LY  N9   C38  N10  113.52  3.000
 9LY  N9   C38  C28  122.25  3.000
 9LY  N10  C38  C28  124.17  3.000
 9LY  H15  C29  C30  119.67  3.000
 9LY  H15  C29  C28  120.55  3.000
 9LY  C30  C29  C28  119.78  3.000
 9LY  H16  C30  C31  121.50  3.000
 9LY  H16  C30  C29  121.11  3.000
 9LY  C31  C30  C29  117.39  3.000
 9LY  N33  C31  N32  115.64  3.000
 9LY  N33  C31  C30  120.74  3.000
 9LY  N32  C31  C30  123.62  3.000
 9LY  C27  N32  C31  118.42  3.000
 9LY  H17  C27  N32  116.41  3.000
 9LY  H17  C27  C28  120.32  3.000
 9LY  N32  C27  C28  123.26  3.000
 9LY  N37  N33  C34  112.31  3.000
 9LY  N37  N33  C31  120.58  3.000
 9LY  C34  N33  C31  127.11  3.000
 9LY  H18  C34  C35  131.73  3.000
 9LY  H18  C34  N33  121.89  3.000
 9LY  C35  C34  N33  106.38  3.000
 9LY  H19  C35  C36  128.00  3.000
 9LY  H19  C35  C34  127.45  3.000
 9LY  C36  C35  C34  104.55  3.000
 9LY  H20  C36  N37  120.18  3.000
 9LY  H20  C36  C35  128.27  3.000
 9LY  N37  C36  C35  111.55  3.000
 9LY  C36  N37  N33  105.21  3.000
 9LY  C11  N9   C38  124.01  3.000
 9LY  C11  N9   C8   129.19  3.000
 9LY  C38  N9   C8   106.12  3.000
 9LY  H21  C11  C12  109.61  3.000
 9LY  H21  C11  N9   106.05  3.000
 9LY  C12  C11  N9   108.04  3.000
 9LY  H21  C11  C13  105.73  3.000
 9LY  C12  C11  C13  112.22  3.000
 9LY  N9   C11  C13  114.91  3.000
 9LY  H23  C18  H22  106.41  3.000
 9LY  H23  C18  C19  110.48  3.000
 9LY  H22  C18  C19  109.44  3.000
 9LY  H23  C18  C17  109.50  3.000
 9LY  H22  C18  C17  109.40  3.000
 9LY  C19  C18  C17  111.48  3.000
 9LY  H25  C19  H24  106.39  3.000
 9LY  H25  C19  C18  110.19  3.000
 9LY  H24  C19  C18  109.31  3.000
 9LY  H25  C19  C20  110.21  3.000
 9LY  H24  C19  C20  109.61  3.000
 9LY  C18  C19  C20  111.01  3.000
 9LY  N15  C12  O14  125.01  3.000
 9LY  O14  C12  C11  120.63  3.000
 9LY  N15  C12  C11  114.35  3.000
 9LY  H26  N15  C16  116.53  3.000
 9LY  H26  N15  C12  118.05  3.000
 9LY  C16  N15  C12  125.41  3.000
 9LY  H27  C16  N15  107.12  3.000
 9LY  H27  C16  C26  108.80  3.000
 9LY  N15  C16  C26  111.34  3.000
 9LY  H27  C16  C22  108.75  3.000
 9LY  N15  C16  C22  109.53  3.000
 9LY  C26  C16  C22  111.18  3.000
 9LY  H29  C23  H28  106.55  3.000
 9LY  H29  C23  C24  109.27  3.000
 9LY  H28  C23  C24  110.54  3.000
 9LY  H29  C23  C22  109.21  3.000
 9LY  H28  C23  C22  109.78  3.000
 9LY  C24  C23  C22  111.36  3.000
 9LY  H31  C25  H30  106.50  3.000
 9LY  H31  C25  C26  109.29  3.000
 9LY  H30  C25  C26  109.76  3.000
 9LY  H31  C25  C24  109.17  3.000
 9LY  H30  C25  C24  110.56  3.000
 9LY  C26  C25  C24  111.44  3.000
 9LY  H32  C3   C2   119.64  3.000
 9LY  H32  C3   C8   124.01  3.000
 9LY  C2   C3   C8   116.34  3.000
 9LY  F6   C2   C3   119.60  3.000
 9LY  F6   C2   C1   117.94  3.000
 9LY  C3   C2   C1   122.45  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
 9LY  CONST_01  C38  N10  C7   C4   180.00   0.0  0
 9LY  CONST_02  N9   C8   C7   C4   180.00   0.0  0
 9LY  CONST_03  C3   C8   C7   C4     0.00   0.0  0
 9LY  CONST_04  C3   C2   C1   C4     0.00   0.0  0
 9LY  CONST_05  C28  C38  N10  C7   180.00   0.0  0
 9LY  CONST_06  N9   C38  N10  C7     0.00   0.0  0
 9LY  CONST_07  C2   C1   C4   C7     0.00   0.0  0
 9LY  CONST_08  C38  N9   C8   C7     0.00   0.0  0
 9LY  CONST_09  C2   C3   C8   C7     0.00   0.0  0
 9LY  CONST_10  C38  N10  C7   C8     0.00   0.0  0
 9LY  CONST_11  C1   C4   C7   C8     0.00   0.0  0
 9LY  CONST_12  N10  C38  N9   C8     0.00   0.0  0
 9LY  CONST_13  C28  C38  N9   C8   180.00   0.0  0
 9LY  CONST_14  C1   C2   C3   C8     0.00   0.0  0
 9LY  CONST_15  C31  N32  C27  C28    0.00   0.0  0
 9LY  CONST_16  C31  C30  C29  C28    0.00   0.0  0
 9LY  CONST_17  N10  C7   C4   C1   180.00   0.0  0
 9LY  CONST_18  N9   C8   C7   N10    0.00   0.0  0
 9LY  CONST_19  C3   C8   C7   N10  180.00   0.0  0
 9LY  CONST_22  N32  C27  C28  C38  180.00   0.0  0
 9LY  CONST_23  C30  C29  C28  C38  180.00   0.0  0
 9LY  CONST_24  C3   C8   N9   C38  180.00   0.0  0
 9LY  CONST_25  N32  C27  C28  C29    0.00   0.0  0
 9LY  CONST_27  N32  C31  C30  C29    0.00   0.0  0
 9LY  CONST_28  N33  C31  C30  C29  180.00   0.0  0
 9LY  CONST_29  C27  N32  C31  C30    0.00   0.0  0
 9LY  CONST_30  C34  N33  C31  C30  180.00   0.0  0
 9LY  CONST_31  N37  N33  C31  C30    0.00   0.0  0
 9LY  CONST_32  C27  C28  C29  C30    0.00   0.0  0
 9LY  CONST_33  C35  C34  N33  C31  180.00   0.0  0
 9LY  CONST_34  C36  N37  N33  C31  180.00   0.0  0
 9LY  CONST_35  C34  N33  C31  N32    0.00   0.0  0
 9LY  CONST_36  N37  N33  C31  N32  180.00   0.0  0
 9LY  CONST_37  N33  C31  N32  C27  180.00   0.0  0
 9LY  CONST_39  C36  C35  C34  N33    0.00   0.0  0
 9LY  CONST_40  C35  C36  N37  N33    0.00   0.0  0
 9LY  CONST_41  N37  C36  C35  C34    0.00   0.0  0
 9LY  CONST_42  C36  N37  N33  C34    0.00   0.0  0
 9LY  CONST_43  N37  N33  C34  C35    0.00   0.0  0
 9LY  CONST_44  C2   C3   C8   N9   180.00   0.0  0
 9LY  CONST_45  F6   C2   C1   C4   180.00   0.0  0
 9LY  CONST_46  F5   C1   C4   C7   180.00   0.0  0
 9LY  CONST_47  C11  N9   C8   C7   180.00   0.0  0
 9LY  CONST_48  F6   C2   C3   C8   180.00   0.0  0
 9LY  CONST_49  C11  N9   C38  C28    0.00   0.0  0
 9LY  CONST_50  C3   C2   C1   F5   180.00   0.0  0
 9LY  CONST_51  C11  N9   C38  N10  180.00   0.0  0
 9LY  CONST_52  C3   C8   N9   C11    0.00   0.0  0
 9LY  CONST_53  H32  C3   C8   C7   180.00   0.0  0
 9LY  CONST_54  H1   C4   C7   C8   180.00   0.0  0
 9LY  CONST_55  H16  C30  C29  C28  180.00   0.0  0
 9LY  CONST_56  H17  C27  C28  C38    0.00   0.0  0
 9LY  CONST_57  H15  C29  C28  C38    0.00   0.0  0
 9LY  CONST_58  H18  C34  N33  C31    0.00   0.0  0
 9LY  CONST_59  H19  C35  C34  N33  180.00   0.0  0
 9LY  CONST_60  H20  C36  N37  N33  180.00   0.0  0
 9LY  CONST_61  C16  N15  C12  C11  180.00   0.0  0
 9LY  CONST_62  C16  N15  C12  O14    0.00   0.0  0
 9LY  CONST_63  H26  N15  C12  C11    0.00   0.0  0
 9LY  Var_01    C19  C20  C21  C13   55.59  30.0  1
 9LY  Var_02    C19  C18  C17  C13  -55.80  30.0  1
 9LY  Var_03    C20  C19  C18  C17   54.47  30.0  1
 9LY  Var_04    C18  C19  C20  C21  -54.56  30.0  1
 9LY  Var_05    C25  C24  C23  C22  -55.58  30.0  1
 9LY  Var_06    C16  C26  C25  C24  -55.60  30.0  1
 9LY  Var_07    C16  C22  C23  C24   55.59  30.0  1
 9LY  Var_08    C23  C24  C25  C26   55.66  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
 9LY  chir_01  C13  C11  C21  C17  positiv
 9LY  chir_02  C11  N9   C13  C12  negativ
 9LY  chir_03  C16  N15  C26  C22  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
 9LY  plan-1  C31  0.020
 9LY  plan-1  N33  0.020
 9LY  plan-1  C34  0.020
 9LY  plan-1  C35  0.020
 9LY  plan-1  C36  0.020
 9LY  plan-1  N37  0.020
 9LY  plan-1  H18  0.020
 9LY  plan-1  H19  0.020
 9LY  plan-1  H20  0.020
 9LY  plan-2  C28  0.020
 9LY  plan-2  C38  0.020
 9LY  plan-2  C29  0.020
 9LY  plan-2  C30  0.020
 9LY  plan-2  C31  0.020
 9LY  plan-2  N32  0.020
 9LY  plan-2  C27  0.020
 9LY  plan-2  N33  0.020
 9LY  plan-2  H15  0.020
 9LY  plan-2  H16  0.020
 9LY  plan-2  H17  0.020
 9LY  plan-3  C4   0.020
 9LY  plan-3  C7   0.020
 9LY  plan-3  C8   0.020
 9LY  plan-3  C28  0.020
 9LY  plan-3  C1   0.020
 9LY  plan-3  N10  0.020
 9LY  plan-3  C38  0.020
 9LY  plan-3  N9   0.020
 9LY  plan-3  C11  0.020
 9LY  plan-3  C3   0.020
 9LY  plan-3  C2   0.020
 9LY  plan-3  F6   0.020
 9LY  plan-3  H1   0.020
 9LY  plan-3  H32  0.020
 9LY  plan-3  F5   0.020
 9LY  plan-4  C11  0.020
 9LY  plan-4  C12  0.020
 9LY  plan-4  O14  0.020
 9LY  plan-4  N15  0.020
 9LY  plan-4  C16  0.020
 9LY  plan-4  H26  0.020

