# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 14:28:11 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC[C@@H](O)CC5
#
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
 9MY  9MY  (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide  ligand  72  37  .  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_9MY
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
 9MY  N1   N  NR5   0  -0.561   1.4220   0.3080   0.1537
 9MY  N3   N  N     0  -0.457   3.1318  -0.9337  -0.5654
 9MY  C4   C  CR56  0   0.349   2.0784   1.0703  -0.7904
 9MY  C5   C  CR56  0   0.123   3.1412   0.2660  -1.2254
 9MY  C6   C  C     0   0.592  -0.9672   0.8374   0.0814
 9MY  C7   C  CH1   0  -0.227   0.2745   0.6841   0.9659
 9MY  C8   C  CR16  0  -0.453   1.8868   2.3591  -1.2835
 9MY  C10  C  CR16  0  -0.489   4.0416   0.7236  -2.1874
 9MY  C13  C  CR6   0   0.385   3.8487   1.9927  -2.6697
 9MY  C15  C  CR6   0   0.059   0.4166  -2.6102   0.8510
 9MY  C17  C  CH1   0  -0.049  -3.2443   0.0240  -0.3506
 9MY  C21  C  CH1   0   0.086  -5.6063  -1.3348  -1.4819
 9MY  C22  C  CH2   0  -0.473  -4.2966  -0.6273   0.5413
 9MY  C24  C  CH2   0  -0.461  -5.6649  -0.6452  -0.1280
 9MY  C28  C  CR16  0  -0.331  -0.5378  -2.8242   1.8394
 9MY  O20  O  O2    0  -0.466   2.7930  -2.8973   1.1622
 9MY  C9   C  CH1   0  -0.090   1.7470  -1.9718   1.1998
 9MY  C2   C  CR5   0   0.457   2.1173  -0.8704   0.2429
 9MY  F19  F  F     0  -0.313   4.6784   2.5007  -3.5915
 9MY  C12  C  CR6   0   0.400   2.7937   2.7926  -2.2205
 9MY  F18  F  F     0  -0.313   2.6759   4.0236  -2.7367
 9MY  C16  C  CH1   0  -0.253   0.5120   1.9417   1.8119
 9MY  C29  C  CH2   0  -0.427  -0.6848   2.1666   2.7399
 9MY  C35  C  CH2   0  -0.431  -0.4816   3.3854   3.6332
 9MY  C37  C  CH2   0  -0.432   0.8063   3.2709   4.4398
 9MY  C34  C  CH2   0  -0.430   2.0015   3.0449   3.5223
 9MY  C30  C  CH2   0  -0.425   1.8003   1.8260   2.6268
 9MY  N11  N  NH1   0  -0.644  -1.9593  -0.0213   0.3259
 9MY  O26  O  OH1   0  -0.678  -6.9034  -1.3065  -2.0406
 9MY  C25  C  CH2   0  -0.481  -4.5754  -0.6529  -2.3748
 9MY  C23  C  CH2   0  -0.446  -3.1979  -0.6513  -1.7208
 9MY  C27  C  CR16  0  -0.258   0.1687  -3.0528  -0.4450
 9MY  C33  C  CR16  0  -0.235  -1.0267  -3.6854  -0.7492
 9MY  C36  C  CR16  0  -0.256  -1.9835  -3.8856   0.2390
 9MY  C32  C  CR16  0  -0.253  -1.7386  -3.4557   1.5356
 9MY  H1   H  HCH1  0   0.262   0.1187  -0.1333   1.6713
 9MY  H2   H  HCR6  0   0.297   1.0723   2.9982  -0.9810
 9MY  H3   H  HCR6  0   0.289   4.8615   0.1105  -2.5381
 9MY  H4   H  HCH1  0   0.242  -3.5076   1.0774  -0.4904
 9MY  H6   H  HCH2  0   0.227  -3.9878  -1.6544   0.7673
 9MY  H7   H  HCH2  0   0.252  -4.3537  -0.0974   1.4947
 9MY  H8   H  HCH2  0   0.223  -6.0235   0.3813  -0.2630
 9MY  H9   H  HCH2  0   0.243  -6.3827  -1.1518   0.5214
 9MY  H10  H  HCR6  0   0.272  -0.3432  -2.4974   2.8551
 9MY  H11  H  HCH3  0   0.246   3.6319  -4.4653   2.1198
 9MY  H12  H  HCH3  0   0.213   2.6735  -3.4113   3.1757
 9MY  H13  H  HCH3  0   0.219   1.8631  -4.5361   2.0691
 9MY  H14  H  HCH1  0   0.249   1.6639  -1.5422   2.2138
 9MY  H15  H  HCH1  0   0.245   0.5988   2.8127   1.1543
 9MY  H16  H  HCH2  0   0.245  -1.6074   2.2810   2.1656
 9MY  H17  H  HCH2  0   0.217  -0.8163   1.2784   3.3701
 9MY  H18  H  HCH2  0   0.215  -0.4472   4.2887   3.0145
 9MY  H19  H  HCH2  0   0.233  -1.3405   3.4976   4.2989
 9MY  H20  H  HCH2  0   0.230   0.9553   4.1680   5.0454
 9MY  H21  H  HCH2  0   0.211   0.7202   2.4321   5.1389
 9MY  H22  H  HCH2  0   0.215   2.1468   3.9302   2.8936
 9MY  H23  H  HCH2  0   0.233   2.9165   2.9255   4.1068
 9MY  H24  H  HCH2  0   0.214   1.7566   0.9209   3.2459
 9MY  H25  H  HCH2  0   0.244   2.6643   1.7146   1.9677
 9MY  H26  H  HNH1  0   0.405  -1.8171  -0.7579   1.0005
 9MY  H27  H  HOH1  0   0.446  -6.8764  -1.7636  -2.8871
 9MY  H28  H  HCH2  0   0.238  -4.5200  -1.1580  -3.3434
 9MY  H29  H  HCH2  0   0.221  -4.8990   0.3757  -2.5694
 9MY  H30  H  HCH2  0   0.244  -2.4779  -0.1411  -2.3630
 9MY  H31  H  HCH2  0   0.230  -2.8402  -1.6782  -1.5968
 9MY  H32  H  HCR6  0   0.263   0.9086  -2.8999  -1.2220
 9MY  H33  H  HCR6  0   0.266  -1.2165  -4.0195  -1.7609
 9MY  H34  H  HCR6  0   0.266  -2.9175  -4.3761  -0.0033
 9MY  H35  H  HCR6  0   0.268  -2.4769  -3.6128   2.3113
 9MY  O14  O  O     0  -0.477  -1.0275   1.7204  -0.7615
 9MY  C31  C  CH3   0  -0.412   2.7233  -3.8694   2.1814
 9MY  H5   H  HCH1  0   0.185  -5.2817  -2.3762  -1.3204

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
 9MY  O26  C21  single    1.413  0.020  1.413
 9MY  C31  O20  single    1.410  0.020  1.410
 9MY  C21  C24  single    1.521  0.020  1.521
 9MY  C21  C25  single    1.525  0.020  1.525
 9MY  C24  C22  single    1.523  0.020  1.523
 9MY  C22  C17  single    1.526  0.020  1.526
 9MY  C25  C23  single    1.525  0.020  1.525
 9MY  N3   C5   aromatic  1.369  0.020  1.369
 9MY  N3   C2   aromatic  1.299  0.020  1.299
 9MY  O20  C9   single    1.397  0.020  1.397
 9MY  C23  C17  single    1.528  0.020  1.528
 9MY  C9   C2   single    1.505  0.020  1.505
 9MY  C9   C15  single    1.516  0.020  1.516
 9MY  C10  C5   aromatic  1.395  0.020  1.395
 9MY  C10  C13  aromatic  1.371  0.020  1.371
 9MY  C5   C4   aromatic  1.402  0.020  1.402
 9MY  C2   N1   aromatic  1.371  0.020  1.371
 9MY  C17  N11  single    1.453  0.020  1.453
 9MY  F19  C13  single    1.340  0.020  1.340
 9MY  C13  C12  aromatic  1.398  0.020  1.398
 9MY  N11  C6   single    1.335  0.020  1.335
 9MY  C15  C28  aromatic  1.391  0.020  1.391
 9MY  C15  C27  aromatic  1.392  0.020  1.392
 9MY  C4   N1   aromatic  1.380  0.020  1.380
 9MY  C4   C8   aromatic  1.393  0.020  1.393
 9MY  N1   C7   single    1.455  0.020  1.455
 9MY  C28  C32  aromatic  1.390  0.020  1.390
 9MY  C27  C33  aromatic  1.386  0.020  1.386
 9MY  C12  C8   aromatic  1.374  0.020  1.374
 9MY  C12  F18  single    1.340  0.020  1.340
 9MY  C6   C7   single    1.532  0.020  1.532
 9MY  C6   O14  double    1.222  0.020  1.222
 9MY  C7   C16  single    1.534  0.020  1.534
 9MY  C32  C36  aromatic  1.388  0.020  1.388
 9MY  C33  C36  aromatic  1.390  0.020  1.390
 9MY  C16  C29  single    1.531  0.020  1.531
 9MY  C16  C30  single    1.529  0.020  1.529
 9MY  C29  C35  single    1.525  0.020  1.525
 9MY  C30  C34  single    1.526  0.020  1.526
 9MY  C35  C37  single    1.524  0.020  1.524
 9MY  C34  C37  single    1.524  0.020  1.524
 9MY  C7   H1   single    0.970  0.020  1.090
 9MY  C8   H2   single    0.930  0.020  1.080
 9MY  C10  H3   single    0.930  0.020  1.080
 9MY  C17  H4   single    0.970  0.020  1.090
 9MY  C21  H5   single    0.970  0.020  1.090
 9MY  C22  H6   single    0.970  0.020  1.090
 9MY  C22  H7   single    0.970  0.020  1.090
 9MY  C24  H8   single    0.970  0.020  1.090
 9MY  C24  H9   single    0.970  0.020  1.090
 9MY  C28  H10  single    0.930  0.020  1.080
 9MY  C31  H11  single    0.970  0.020  1.090
 9MY  C31  H12  single    0.970  0.020  1.090
 9MY  C31  H13  single    0.970  0.020  1.090
 9MY  C9   H14  single    0.970  0.020  1.090
 9MY  C16  H15  single    0.970  0.020  1.090
 9MY  C29  H16  single    0.970  0.020  1.090
 9MY  C29  H17  single    0.970  0.020  1.090
 9MY  C35  H18  single    0.970  0.020  1.090
 9MY  C35  H19  single    0.970  0.020  1.090
 9MY  C37  H20  single    0.970  0.020  1.090
 9MY  C37  H21  single    0.970  0.020  1.090
 9MY  C34  H22  single    0.970  0.020  1.090
 9MY  C34  H23  single    0.970  0.020  1.090
 9MY  C30  H24  single    0.970  0.020  1.090
 9MY  C30  H25  single    0.970  0.020  1.090
 9MY  N11  H26  single    0.860  0.020  1.020
 9MY  O26  H27  single    0.850  0.020  0.980
 9MY  C25  H28  single    0.970  0.020  1.090
 9MY  C25  H29  single    0.970  0.020  1.090
 9MY  C23  H30  single    0.970  0.020  1.090
 9MY  C23  H31  single    0.970  0.020  1.090
 9MY  C27  H32  single    0.930  0.020  1.080
 9MY  C33  H33  single    0.930  0.020  1.080
 9MY  C36  H34  single    0.930  0.020  1.080
 9MY  C32  H35  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
 9MY  C2   N1   C7   125.84  3.000
 9MY  C7   N1   C4   127.90  3.000
 9MY  C2   N1   C4   106.15  3.000
 9MY  C2   N3   C5   105.23  3.000
 9MY  C8   C4   C5   121.68  3.000
 9MY  C8   C4   N1   133.47  3.000
 9MY  C5   C4   N1   104.84  3.000
 9MY  C10  C5   C4   121.00  3.000
 9MY  C4   C5   N3   110.36  3.000
 9MY  C10  C5   N3   128.63  3.000
 9MY  N11  C6   O14  123.67  3.000
 9MY  O14  C6   C7   120.69  3.000
 9MY  N11  C6   C7   115.61  3.000
 9MY  H1   C7   C16  106.25  3.000
 9MY  H1   C7   C6   109.42  3.000
 9MY  C16  C7   C6   111.21  3.000
 9MY  H1   C7   N1   106.25  3.000
 9MY  C16  C7   N1   113.42  3.000
 9MY  C6   C7   N1   110.04  3.000
 9MY  H2   C8   C12  120.18  3.000
 9MY  H2   C8   C4   123.56  3.000
 9MY  C12  C8   C4   116.26  3.000
 9MY  H3   C10  C13  121.13  3.000
 9MY  H3   C10  C5   121.78  3.000
 9MY  C13  C10  C5   117.09  3.000
 9MY  C12  C13  F19  118.12  3.000
 9MY  C12  C13  C10  121.51  3.000
 9MY  F19  C13  C10  120.37  3.000
 9MY  C27  C15  C9   120.29  3.000
 9MY  C27  C15  C28  119.39  3.000
 9MY  C9   C15  C28  120.23  3.000
 9MY  H4   C17  C23  108.54  3.000
 9MY  H4   C17  N11  107.59  3.000
 9MY  C23  C17  N11  112.14  3.000
 9MY  H4   C17  C22  108.64  3.000
 9MY  N11  C17  C22  108.93  3.000
 9MY  C23  C17  C22  110.88  3.000
 9MY  H5   C21  C25  108.00  3.000
 9MY  H5   C21  O26  110.32  3.000
 9MY  C25  C21  O26  112.35  3.000
 9MY  H5   C21  C24  108.01  3.000
 9MY  C25  C21  C24  110.16  3.000
 9MY  O26  C21  C24  107.92  3.000
 9MY  H7   C22  H6   106.82  3.000
 9MY  H7   C22  C24  110.02  3.000
 9MY  H6   C22  C24  109.43  3.000
 9MY  H7   C22  C17  109.83  3.000
 9MY  H6   C22  C17  109.04  3.000
 9MY  C24  C22  C17  111.57  3.000
 9MY  H9   C24  H8   107.01  3.000
 9MY  H9   C24  C22  109.54  3.000
 9MY  H8   C24  C22  109.70  3.000
 9MY  H9   C24  C21  110.14  3.000
 9MY  H8   C24  C21  109.13  3.000
 9MY  C22  C24  C21  111.22  3.000
 9MY  H10  C28  C32  119.77  3.000
 9MY  H10  C28  C15  119.75  3.000
 9MY  C32  C28  C15  120.49  3.000
 9MY  C9   O20  C31  113.59  3.000
 9MY  H14  C9   C2   108.51  3.000
 9MY  H14  C9   O20  109.80  3.000
 9MY  C2   C9   O20  106.46  3.000
 9MY  H14  C9   C15  108.00  3.000
 9MY  C2   C9   C15  112.19  3.000
 9MY  O20  C9   C15  111.83  3.000
 9MY  C9   C2   N3   123.51  3.000
 9MY  C9   C2   N1   123.06  3.000
 9MY  N3   C2   N1   113.42  3.000
 9MY  F18  C12  C13  117.92  3.000
 9MY  F18  C12  C8   119.63  3.000
 9MY  C13  C12  C8   122.45  3.000
 9MY  H15  C16  C30  108.28  3.000
 9MY  H15  C16  C29  108.01  3.000
 9MY  C30  C16  C29  110.29  3.000
 9MY  H15  C16  C7   109.46  3.000
 9MY  C30  C16  C7   111.24  3.000
 9MY  C29  C16  C7   109.49  3.000
 9MY  H17  C29  H16  106.59  3.000
 9MY  H17  C29  C35  109.06  3.000
 9MY  H16  C29  C35  109.68  3.000
 9MY  H17  C29  C16  108.84  3.000
 9MY  H16  C29  C16  110.90  3.000
 9MY  C35  C29  C16  111.62  3.000
 9MY  H19  C35  H18  106.51  3.000
 9MY  H19  C35  C37  110.47  3.000
 9MY  H18  C35  C37  109.53  3.000
 9MY  H19  C35  C29  109.54  3.000
 9MY  H18  C35  C29  109.41  3.000
 9MY  C37  C35  C29  111.26  3.000
 9MY  H21  C37  H20  106.61  3.000
 9MY  H21  C37  C34  109.41  3.000
 9MY  H20  C37  C34  110.40  3.000
 9MY  H21  C37  C35  109.20  3.000
 9MY  H20  C37  C35  110.30  3.000
 9MY  C34  C37  C35  110.82  3.000
 9MY  H23  C34  H22  106.52  3.000
 9MY  H23  C34  C30  109.71  3.000
 9MY  H22  C34  C30  109.04  3.000
 9MY  H23  C34  C37  110.56  3.000
 9MY  H22  C34  C37  109.25  3.000
 9MY  C30  C34  C37  111.62  3.000
 9MY  H25  C30  H24  106.72  3.000
 9MY  H25  C30  C34  109.34  3.000
 9MY  H24  C30  C34  109.46  3.000
 9MY  H25  C30  C16  110.65  3.000
 9MY  H24  C30  C16  109.24  3.000
 9MY  C34  C30  C16  111.31  3.000
 9MY  H26  N11  C17  117.31  3.000
 9MY  H26  N11  C6   119.17  3.000
 9MY  C17  N11  C6   123.50  3.000
 9MY  H27  O26  C21  108.21  3.000
 9MY  H29  C25  H28  106.93  3.000
 9MY  H29  C25  C23  110.00  3.000
 9MY  H28  C25  C23  109.54  3.000
 9MY  H29  C25  C21  108.91  3.000
 9MY  H28  C25  C21  110.26  3.000
 9MY  C23  C25  C21  111.11  3.000
 9MY  H31  C23  H30  106.84  3.000
 9MY  H31  C23  C25  110.05  3.000
 9MY  H30  C23  C25  110.13  3.000
 9MY  H31  C23  C17  108.84  3.000
 9MY  H30  C23  C17  109.93  3.000
 9MY  C25  C23  C17  110.95  3.000
 9MY  H32  C27  C33  119.72  3.000
 9MY  H32  C27  C15  120.08  3.000
 9MY  C33  C27  C15  120.20  3.000
 9MY  H33  C33  C36  119.96  3.000
 9MY  H33  C33  C27  119.82  3.000
 9MY  C36  C33  C27  120.22  3.000
 9MY  H34  C36  C32  120.12  3.000
 9MY  H34  C36  C33  120.01  3.000
 9MY  C32  C36  C33  119.88  3.000
 9MY  H35  C32  C36  120.28  3.000
 9MY  H35  C32  C28  119.90  3.000
 9MY  C36  C32  C28  119.82  3.000
 9MY  H13  C31  H12  108.19  3.000
 9MY  H13  C31  H11  108.48  3.000
 9MY  H12  C31  H11  108.56  3.000
 9MY  H13  C31  O20  112.63  3.000
 9MY  H12  C31  O20  111.70  3.000
 9MY  H11  C31  O20  107.17  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
 9MY  CONST_01  C5   N3   C2   N1      0.00   0.0  0
 9MY  CONST_02  N3   C5   C4   N1      0.00   0.0  0
 9MY  CONST_03  C10  C5   C4   N1    180.00   0.0  0
 9MY  CONST_04  C12  C8   C4   N1    180.00   0.0  0
 9MY  CONST_05  C13  C10  C5   N3    180.00   0.0  0
 9MY  CONST_06  C8   C4   C5   N3    180.00   0.0  0
 9MY  CONST_07  C4   N1   C2   N3      0.00   0.0  0
 9MY  CONST_08  C2   N3   C5   C4      0.00   0.0  0
 9MY  CONST_09  C13  C10  C5   C4      0.00   0.0  0
 9MY  CONST_10  C13  C12  C8   C4      0.00   0.0  0
 9MY  CONST_11  C12  C13  C10  C5      0.00   0.0  0
 9MY  CONST_12  C2   N1   C4   C5      0.00   0.0  0
 9MY  CONST_13  C12  C8   C4   C5      0.00   0.0  0
 9MY  CONST_14  C10  C5   C4   C8      0.00   0.0  0
 9MY  CONST_15  C2   N1   C4   C8    180.00   0.0  0
 9MY  CONST_16  C10  C13  C12  C8      0.00   0.0  0
 9MY  CONST_17  C2   N3   C5   C10   180.00   0.0  0
 9MY  CONST_18  C36  C32  C28  C15     0.00   0.0  0
 9MY  CONST_19  C36  C33  C27  C15     0.00   0.0  0
 9MY  CONST_20  C33  C27  C15  C28     0.00   0.0  0
 9MY  CONST_21  C33  C36  C32  C28     0.00   0.0  0
 9MY  CONST_22  C32  C28  C15  C27     0.00   0.0  0
 9MY  CONST_23  C32  C36  C33  C27     0.00   0.0  0
 9MY  CONST_24  C7   N1   C2   N3    180.00   0.0  0
 9MY  CONST_25  C9   C2   N1   C4    180.00   0.0  0
 9MY  CONST_26  F18  C12  C8   C4    180.00   0.0  0
 9MY  CONST_27  C9   C2   N3   C5    180.00   0.0  0
 9MY  CONST_28  F19  C13  C10  C5    180.00   0.0  0
 9MY  CONST_29  C7   N1   C4   C5    180.00   0.0  0
 9MY  CONST_30  C8   C4   N1   C7      0.00   0.0  0
 9MY  CONST_31  F19  C13  C12  C8    180.00   0.0  0
 9MY  CONST_32  F18  C12  C13  C10   180.00   0.0  0
 9MY  CONST_33  C32  C28  C15  C9    180.00   0.0  0
 9MY  CONST_34  C33  C27  C15  C9    180.00   0.0  0
 9MY  CONST_35  H2   C8   C4   N1      0.00   0.0  0
 9MY  CONST_36  H3   C10  C5   N3      0.00   0.0  0
 9MY  CONST_37  H35  C32  C28  C15   180.00   0.0  0
 9MY  CONST_38  H33  C33  C27  C15   180.00   0.0  0
 9MY  CONST_39  H32  C27  C15  C28   180.00   0.0  0
 9MY  CONST_40  H34  C36  C32  C28   180.00   0.0  0
 9MY  CONST_41  H10  C28  C15  C27   180.00   0.0  0
 9MY  CONST_42  C17  N11  C6   C7    180.00   0.0  0
 9MY  CONST_43  O14  C6   N11  C17     0.00   0.0  0
 9MY  CONST_44  H26  N11  C6   C7      0.00   0.0  0
 9MY  Var_01    C21  C24  C22  C17    55.85  30.0  1
 9MY  Var_02    C21  C25  C23  C17   -56.83  30.0  1
 9MY  Var_03    C37  C35  C29  C16   -56.00  30.0  1
 9MY  Var_04    C37  C34  C30  C16    55.92  30.0  1
 9MY  Var_05    C34  C37  C35  C29    55.31  30.0  1
 9MY  Var_06    C30  C34  C37  C35   -55.43  30.0  1
 9MY  Var_07    H11  C31  O20  C9   -174.20  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
 9MY  chir_01  C7   N1   C6   C16  positiv
 9MY  chir_02  C17  N11  C22  C23  positiv
 9MY  chir_03  C21  O26  C24  C25  positiv
 9MY  chir_04  C9   O20  C2   C15  negativ
 9MY  chir_05  C16  C30  C29  C7   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
 9MY  plan-1  C15  0.020
 9MY  plan-1  C28  0.020
 9MY  plan-1  C9   0.020
 9MY  plan-1  C27  0.020
 9MY  plan-1  C33  0.020
 9MY  plan-1  C36  0.020
 9MY  plan-1  C32  0.020
 9MY  plan-1  H10  0.020
 9MY  plan-1  H32  0.020
 9MY  plan-1  H33  0.020
 9MY  plan-1  H34  0.020
 9MY  plan-1  H35  0.020
 9MY  plan-2  C6   0.020
 9MY  plan-2  C7   0.020
 9MY  plan-2  C17  0.020
 9MY  plan-2  N11  0.020
 9MY  plan-2  H26  0.020
 9MY  plan-2  O14  0.020
 9MY  plan-3  N1   0.020
 9MY  plan-3  N3   0.020
 9MY  plan-3  C4   0.020
 9MY  plan-3  C5   0.020
 9MY  plan-3  C7   0.020
 9MY  plan-3  C8   0.020
 9MY  plan-3  C10  0.020
 9MY  plan-3  C13  0.020
 9MY  plan-3  C9   0.020
 9MY  plan-3  C2   0.020
 9MY  plan-3  F19  0.020
 9MY  plan-3  C12  0.020
 9MY  plan-3  F18  0.020
 9MY  plan-3  H2   0.020
 9MY  plan-3  H3   0.020

