# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:30:53 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7
#
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
 X9V  X9V  3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide  ligand  79  43  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X9V
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
 X9V  C2   C  C     0   0.487  14.0859   8.6289   -7.8527
 X9V  C4   C  CH1   0  -0.118  13.1188   8.8445   -5.5974
 X9V  C5   C  CH2   0  -0.446  11.8185   8.0608   -5.7566
 X9V  C6   C  CH2   0  -0.456  11.4070   7.4790   -4.4137
 X9V  C7   C  CH2   0  -0.500  12.4392   6.4652   -3.9466
 X9V  C8   C  CR6   0   0.094  13.8514   6.9832   -4.0382
 X9V  C11  C  CR16  0  -0.304  16.5106   7.8186   -4.2075
 X9V  C12  C  CR16  0  -0.267  15.5204   8.4769   -4.9124
 X9V  C15  C  CR16  0  -0.403  18.4287   5.6149   -3.2034
 X9V  C16  C  CR16  0  -0.093  19.3901   4.9431   -2.4462
 X9V  C18  C  CR56  0   0.270  18.1357   5.0455   -0.5931
 X9V  C21  C  CR5   0   0.429  16.6150   5.4481    0.8436
 X9V  N22  N  NR15  0  -0.736  16.1569   5.9625   -0.3321
 X9V  C23  C  CR56  0   0.202  17.1094   5.7202   -1.2818
 X9V  C24  C  CR5   0  -0.276  15.8785   5.5164    2.0806
 X9V  C30  C  CH1   0  -0.083  15.3006   4.7901    5.5611
 X9V  C31  C  CH2   0  -0.453  15.4360   5.9788    6.5062
 X9V  C32  C  CH2   0  -0.184  15.3575   5.4898    7.9455
 X9V  C34  C  CH2   0  -0.185  14.0457   3.6404    7.3724
 X9V  C35  C  CH2   0  -0.453  14.0385   4.0030    5.8936
 X9V  C36  C  CR5   0   0.431  14.5475   9.4443   -9.0200
 X9V  C38  C  CR5   0   0.394  15.1120  10.8916  -10.3923
 X9V  O1   O  O     0  -0.440  14.1842   7.4177   -7.8729
 X9V  N3   N  NH1   0  -0.654  13.6049   9.3773   -6.8584
 X9V  C9   C  CR16  0  -0.376  14.8545   6.3391   -3.3177
 X9V  C10  C  CR6   0   0.080  16.1844   6.7363   -3.3912
 X9V  C13  C  CR6   0   0.064  14.1890   8.0692   -4.8485
 X9V  C14  C  CR6   0   0.135  17.2274   6.0279   -2.6304
 X9V  N17  N  N     0  -0.426  19.2686   4.6496   -1.1585
 X9V  N19  N  N     0  -0.483  17.7968   4.8890    0.7195
 X9V  C25  C  CR15  0   0.093  16.2541   4.8929    3.2572
 X9V  N26  N  NR5   0  -0.290  15.3313   5.2027    4.1687
 X9V  N27  N  N     0  -0.298  14.3754   5.9923    3.6770
 X9V  C28  C  CR5   0   0.298  14.6802   6.1977    2.4114
 X9V  C29  C  CH3   0  -0.794  13.8174   7.0549    1.5529
 X9V  O33  O  O2    0  -0.475  14.1680   4.7774    8.1963
 X9V  N37  N  N     0  -0.442  14.5785  10.7239   -9.1432
 X9V  N39  N  N     0  -0.138  15.3807   9.7651  -10.9801
 X9V  O40  O  O     0  -0.315  15.0095   8.8085  -10.0782
 X9V  C41  C  CT    0  -0.219  15.3599  12.2402  -10.9956
 X9V  C42  C  CH3   0  -0.637  16.2908  13.0189  -10.0590
 X9V  C43  C  CH3   0  -0.636  14.0171  12.9707  -11.1145
 X9V  C44  C  CH3   0  -0.641  16.0041  12.1064  -12.3739
 X9V  H1   H  HCH1  0   0.287  12.8879   9.7307   -4.9987
 X9V  H2   H  HCH2  0   0.248  11.0503   8.7303   -6.1472
 X9V  H3   H  HCH2  0   0.240  11.9470   7.2543   -6.4815
 X9V  H4   H  HCH2  0   0.229  11.3076   8.2811   -3.6756
 X9V  H5   H  HCH2  0   0.246  10.4284   7.0029   -4.4905
 X9V  H6   H  HCH2  0   0.253  12.2326   6.1485   -2.9220
 X9V  H7   H  HCH2  0   0.249  12.3607   5.5638   -4.5634
 X9V  H8   H  HCR6  0   0.254  17.5362   8.1596   -4.2737
 X9V  H9   H  HCR6  0   0.250  15.7947   9.3271   -5.5251
 X9V  H10  H  HCR6  0   0.263  18.6172   5.7960   -4.2532
 X9V  H11  H  HCR6  0   0.254  20.3087   4.6260   -2.9272
 X9V  H12  H  HNR5  0   0.436  15.2811   6.4386   -0.4801
 X9V  H13  H  HCH1  0   0.266  16.1674   4.1362    5.6917
 X9V  H14  H  HCH2  0   0.250  16.3887   6.4884    6.3468
 X9V  H15  H  HCH2  0   0.241  14.6370   6.6988    6.3133
 X9V  H16  H  HCH2  0   0.201  16.2344   4.8634    8.1676
 X9V  H17  H  HCH2  0   0.242  15.3773   6.3355    8.6341
 X9V  H18  H  HCH2  0   0.242  13.1127   3.1455    7.6447
 X9V  H19  H  HCH2  0   0.201  14.8637   2.9321    7.5718
 X9V  H20  H  HCH2  0   0.241  13.1548   4.6017    5.6611
 X9V  H21  H  HCH2  0   0.251  13.9886   3.0903    5.2959
 X9V  H22  H  HNH1  0   0.421  13.5824  10.3780   -6.9861
 X9V  H23  H  HCR6  0   0.254  14.5816   5.4837   -2.7081
 X9V  H25  H  HCR5  0   0.298  17.0989   4.2628    3.4848
 X9V  H26  H  HCH3  0   0.272  12.9959   7.4670    2.1357
 X9V  H27  H  HCH3  0   0.256  14.3767   7.8910    1.1290
 X9V  H28  H  HCH3  0   0.255  13.3819   6.4911    0.7254
 X9V  H29  H  HCH3  0   0.238  15.8476  13.1549   -9.0725
 X9V  H30  H  HCH3  0   0.237  17.2484  12.5104   -9.9370
 X9V  H31  H  HCH3  0   0.240  16.4869  14.0069  -10.4778
 X9V  H32  H  HCH3  0   0.238  13.5311  13.0808  -10.1448
 X9V  H33  H  HCH3  0   0.240  14.1788  13.9691  -11.5235
 X9V  H34  H  HCH3  0   0.237  13.3345  12.4419  -11.7813
 X9V  H35  H  HCH3  0   0.235  16.9678  11.5986  -12.3221
 X9V  H36  H  HCH3  0   0.235  15.3668  11.5581  -13.0684
 X9V  H37  H  HCH3  0   0.239  16.1727  13.0997  -12.7912

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
 X9V  C44  C41  single    1.527  0.020  1.527
 X9V  C43  C41  single    1.533  0.020  1.533
 X9V  C41  C38  single    1.498  0.020  1.498
 X9V  C41  C42  single    1.533  0.020  1.533
 X9V  N39  C38  aromatic  1.299  0.020  1.299
 X9V  N39  O40  aromatic  1.366  0.020  1.366
 X9V  C38  N37  aromatic  1.369  0.020  1.369
 X9V  O40  C36  aromatic  1.318  0.020  1.318
 X9V  N37  C36  aromatic  1.286  0.020  1.286
 X9V  C36  C2   single    1.497  0.020  1.497
 X9V  C2   O1   double    1.215  0.020  1.215
 X9V  C2   N3   single    1.334  0.020  1.334
 X9V  N3   C4   single    1.453  0.020  1.453
 X9V  C4   C5   single    1.527  0.020  1.527
 X9V  C4   C13  single    1.519  0.020  1.519
 X9V  C5   C6   single    1.520  0.020  1.520
 X9V  C12  C13  aromatic  1.394  0.020  1.394
 X9V  C12  C11  aromatic  1.382  0.020  1.382
 X9V  C13  C8   aromatic  1.396  0.020  1.396
 X9V  C11  C10  aromatic  1.394  0.020  1.394
 X9V  C6   C7   single    1.520  0.020  1.520
 X9V  C8   C7   single    1.507  0.020  1.507
 X9V  C8   C9   aromatic  1.393  0.020  1.393
 X9V  C10  C9   aromatic  1.390  0.020  1.390
 X9V  C10  C14  single    1.473  0.020  1.473
 X9V  C15  C14  aromatic  1.394  0.020  1.394
 X9V  C15  C16  aromatic  1.396  0.020  1.396
 X9V  C14  C23  aromatic  1.388  0.020  1.388
 X9V  C16  N17  aromatic  1.326  0.020  1.326
 X9V  C23  C18  aromatic  1.408  0.020  1.408
 X9V  C23  N22  aromatic  1.367  0.020  1.367
 X9V  N17  C18  aromatic  1.327  0.020  1.327
 X9V  C18  N19  aromatic  1.365  0.020  1.365
 X9V  N22  C21  aromatic  1.363  0.020  1.363
 X9V  N19  C21  aromatic  1.313  0.020  1.313
 X9V  C21  C24  single    1.441  0.020  1.441
 X9V  C29  C28  single    1.489  0.020  1.489
 X9V  C24  C28  aromatic  1.418  0.020  1.418
 X9V  C24  C25  aromatic  1.384  0.020  1.384
 X9V  C28  N27  aromatic  1.318  0.020  1.318
 X9V  C25  N26  aromatic  1.334  0.020  1.334
 X9V  N27  N26  aromatic  1.334  0.020  1.334
 X9V  N26  C30  single    1.453  0.020  1.453
 X9V  C30  C35  single    1.524  0.020  1.524
 X9V  C30  C31  single    1.525  0.020  1.525
 X9V  C35  C34  single    1.523  0.020  1.523
 X9V  C31  C32  single    1.522  0.020  1.522
 X9V  C34  O33  single    1.409  0.020  1.409
 X9V  C32  O33  single    1.409  0.020  1.409
 X9V  C4   H1   single    0.970  0.020  1.090
 X9V  C5   H2   single    0.970  0.020  1.090
 X9V  C5   H3   single    0.970  0.020  1.090
 X9V  C6   H4   single    0.970  0.020  1.090
 X9V  C6   H5   single    0.970  0.020  1.090
 X9V  C7   H6   single    0.970  0.020  1.090
 X9V  C7   H7   single    0.970  0.020  1.090
 X9V  C11  H8   single    0.930  0.020  1.080
 X9V  C12  H9   single    0.930  0.020  1.080
 X9V  C15  H10  single    0.930  0.020  1.080
 X9V  C16  H11  single    0.930  0.020  1.080
 X9V  N22  H12  single    0.860  0.020  1.020
 X9V  C30  H13  single    0.970  0.020  1.090
 X9V  C31  H14  single    0.970  0.020  1.090
 X9V  C31  H15  single    0.970  0.020  1.090
 X9V  C32  H16  single    0.970  0.020  1.090
 X9V  C32  H17  single    0.970  0.020  1.090
 X9V  C34  H18  single    0.970  0.020  1.090
 X9V  C34  H19  single    0.970  0.020  1.090
 X9V  C35  H20  single    0.970  0.020  1.090
 X9V  C35  H21  single    0.970  0.020  1.090
 X9V  N3   H22  single    0.860  0.020  1.020
 X9V  C9   H23  single    0.930  0.020  1.080
 X9V  C25  H25  single    0.930  0.020  1.080
 X9V  C29  H26  single    0.970  0.020  1.090
 X9V  C29  H27  single    0.970  0.020  1.090
 X9V  C29  H28  single    0.970  0.020  1.090
 X9V  C42  H29  single    0.970  0.020  1.090
 X9V  C42  H30  single    0.970  0.020  1.090
 X9V  C42  H31  single    0.970  0.020  1.090
 X9V  C43  H32  single    0.970  0.020  1.090
 X9V  C43  H33  single    0.970  0.020  1.090
 X9V  C43  H34  single    0.970  0.020  1.090
 X9V  C44  H35  single    0.970  0.020  1.090
 X9V  C44  H36  single    0.970  0.020  1.090
 X9V  C44  H37  single    0.970  0.020  1.090

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
 X9V  N3   C2   O1   126.92  3.000
 X9V  N3   C2   C36  112.75  3.000
 X9V  O1   C2   C36  120.33  3.000
 X9V  H1   C4   C13  107.00  3.000
 X9V  H1   C4   N3   104.39  3.000
 X9V  C13  C4   N3   112.30  3.000
 X9V  H1   C4   C5   107.04  3.000
 X9V  C13  C4   C5   112.92  3.000
 X9V  N3   C4   C5   112.51  3.000
 X9V  H3   C5   H2   107.36  3.000
 X9V  H3   C5   C6   109.61  3.000
 X9V  H2   C5   C6   111.12  3.000
 X9V  H3   C5   C4   110.38  3.000
 X9V  H2   C5   C4   108.78  3.000
 X9V  C6   C5   C4   109.57  3.000
 X9V  H5   C6   H4   106.60  3.000
 X9V  H5   C6   C7   109.86  3.000
 X9V  H4   C6   C7   110.07  3.000
 X9V  H5   C6   C5   110.34  3.000
 X9V  H4   C6   C5   109.87  3.000
 X9V  C7   C6   C5   110.05  3.000
 X9V  H7   C7   H6   106.03  3.000
 X9V  H7   C7   C8   108.41  3.000
 X9V  H6   C7   C8   109.51  3.000
 X9V  H7   C7   C6   109.10  3.000
 X9V  H6   C7   C6   110.68  3.000
 X9V  C8   C7   C6   112.85  3.000
 X9V  C13  C8   C9   119.05  3.000
 X9V  C9   C8   C7   118.98  3.000
 X9V  C13  C8   C7   121.95  3.000
 X9V  H8   C11  C10  120.12  3.000
 X9V  H8   C11  C12  119.82  3.000
 X9V  C10  C11  C12  120.04  3.000
 X9V  H9   C12  C13  119.82  3.000
 X9V  H9   C12  C11  118.74  3.000
 X9V  C13  C12  C11  121.44  3.000
 X9V  H10  C15  C14  119.97  3.000
 X9V  H10  C15  C16  119.14  3.000
 X9V  C14  C15  C16  120.88  3.000
 X9V  H11  C16  N17  116.34  3.000
 X9V  H11  C16  C15  118.92  3.000
 X9V  N17  C16  C15  124.75  3.000
 X9V  N19  C18  N17  126.00  3.000
 X9V  N19  C18  C23  110.14  3.000
 X9V  N17  C18  C23  123.85  3.000
 X9V  N19  C21  C24  124.13  3.000
 X9V  C24  C21  N22  123.43  3.000
 X9V  N19  C21  N22  112.44  3.000
 X9V  H12  N22  C23  125.97  3.000
 X9V  H12  N22  C21  126.67  3.000
 X9V  C23  N22  C21  107.36  3.000
 X9V  C14  C23  N22  134.03  3.000
 X9V  N22  C23  C18  104.65  3.000
 X9V  C14  C23  C18  121.29  3.000
 X9V  C28  C24  C25  104.34  3.000
 X9V  C25  C24  C21  124.74  3.000
 X9V  C28  C24  C21  130.92  3.000
 X9V  H13  C30  N26  105.52  3.000
 X9V  H13  C30  C35  108.75  3.000
 X9V  N26  C30  C35  111.91  3.000
 X9V  H13  C30  C31  108.78  3.000
 X9V  C35  C30  C31  109.93  3.000
 X9V  N26  C30  C31  111.77  3.000
 X9V  H15  C31  H14  107.74  3.000
 X9V  H15  C31  C32  109.94  3.000
 X9V  H14  C31  C32  109.44  3.000
 X9V  H15  C31  C30  109.84  3.000
 X9V  H14  C31  C30  110.53  3.000
 X9V  C32  C31  C30  109.33  3.000
 X9V  H17  C32  H16  107.43  3.000
 X9V  H17  C32  O33  107.15  3.000
 X9V  H16  C32  O33  110.43  3.000
 X9V  H17  C32  C31  110.30  3.000
 X9V  H16  C32  C31  109.44  3.000
 X9V  O33  C32  C31  111.98  3.000
 X9V  H19  C34  H18  107.37  3.000
 X9V  H19  C34  O33  110.42  3.000
 X9V  H18  C34  O33  107.12  3.000
 X9V  H19  C34  C35  109.45  3.000
 X9V  H18  C34  C35  110.27  3.000
 X9V  O33  C34  C35  112.09  3.000
 X9V  H21  C35  H20  107.73  3.000
 X9V  H21  C35  C34  109.43  3.000
 X9V  H20  C35  C34  109.94  3.000
 X9V  H21  C35  C30  110.49  3.000
 X9V  H20  C35  C30  109.91  3.000
 X9V  C34  C35  C30  109.32  3.000
 X9V  O40  C36  N37  113.24  3.000
 X9V  N37  C36  C2   128.63  3.000
 X9V  O40  C36  C2   118.12  3.000
 X9V  C41  C38  N39  124.35  3.000
 X9V  N39  C38  N37  112.80  3.000
 X9V  C41  C38  N37  122.85  3.000
 X9V  H22  N3   C4   117.78  3.000
 X9V  H22  N3   C2   118.04  3.000
 X9V  C4   N3   C2   124.18  3.000
 X9V  H23  C9   C10  119.71  3.000
 X9V  H23  C9   C8   118.29  3.000
 X9V  C10  C9   C8   121.98  3.000
 X9V  C14  C10  C9   120.86  3.000
 X9V  C14  C10  C11  120.68  3.000
 X9V  C9   C10  C11  118.46  3.000
 X9V  C12  C13  C8   119.02  3.000
 X9V  C8   C13  C4   120.84  3.000
 X9V  C12  C13  C4   120.07  3.000
 X9V  C10  C14  C23  123.25  3.000
 X9V  C23  C14  C15  114.02  3.000
 X9V  C10  C14  C15  122.73  3.000
 X9V  C18  N17  C16  115.21  3.000
 X9V  C21  N19  C18  105.40  3.000
 X9V  H25  C25  N26  122.25  3.000
 X9V  H25  C25  C24  130.97  3.000
 X9V  N26  C25  C24  106.78  3.000
 X9V  N27  N26  C25  112.42  3.000
 X9V  N27  N26  C30  120.43  3.000
 X9V  C25  N26  C30  127.14  3.000
 X9V  C28  N27  N26  106.30  3.000
 X9V  C29  C28  N27  120.63  3.000
 X9V  N27  C28  C24  110.16  3.000
 X9V  C29  C28  C24  129.21  3.000
 X9V  H28  C29  H27  107.79  3.000
 X9V  H28  C29  H26  107.48  3.000
 X9V  H27  C29  H26  107.74  3.000
 X9V  H28  C29  C28  111.77  3.000
 X9V  H27  C29  C28  111.59  3.000
 X9V  H26  C29  C28  110.29  3.000
 X9V  C34  O33  C32  112.15  3.000
 X9V  C38  N37  C36  102.64  3.000
 X9V  O40  N39  C38  104.61  3.000
 X9V  N39  O40  C36  106.71  3.000
 X9V  C44  C41  C43  109.94  3.000
 X9V  C43  C41  C42  109.71  3.000
 X9V  C44  C41  C42  109.86  3.000
 X9V  C42  C41  C38  108.16  3.000
 X9V  C43  C41  C38  108.37  3.000
 X9V  C44  C41  C38  110.75  3.000
 X9V  H31  C42  H30  107.90  3.000
 X9V  H31  C42  H29  107.90  3.000
 X9V  H30  C42  H29  108.28  3.000
 X9V  H31  C42  C41  109.56  3.000
 X9V  H30  C42  C41  111.38  3.000
 X9V  H29  C42  C41  111.68  3.000
 X9V  H34  C43  H33  107.89  3.000
 X9V  H34  C43  H32  108.28  3.000
 X9V  H33  C43  H32  107.88  3.000
 X9V  H34  C43  C41  111.37  3.000
 X9V  H33  C43  C41  109.59  3.000
 X9V  H32  C43  C41  111.68  3.000
 X9V  H37  C44  H36  107.74  3.000
 X9V  H37  C44  H35  107.79  3.000
 X9V  H36  C44  H35  108.21  3.000
 X9V  H37  C44  C41  109.31  3.000
 X9V  H36  C44  C41  111.86  3.000
 X9V  H35  C44  C41  111.76  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
 X9V  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 X9V  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 X9V  CONST_03  C14  C10  C9   C8    180.00   0.0  0
 X9V  CONST_06  C9   C8   C13  C12     0.00   0.0  0
 X9V  CONST_07  C9   C10  C11  C12     0.00   0.0  0
 X9V  CONST_08  C14  C10  C11  C12   180.00   0.0  0
 X9V  CONST_10  C18  C23  C14  C15     0.00   0.0  0
 X9V  CONST_11  N22  C23  C14  C15   180.00   0.0  0
 X9V  CONST_12  C18  N17  C16  C15     0.00   0.0  0
 X9V  CONST_13  C10  C14  C15  C16   180.00   0.0  0
 X9V  CONST_14  C23  C14  C15  C16     0.00   0.0  0
 X9V  CONST_15  C23  C18  N17  C16     0.00   0.0  0
 X9V  CONST_16  N19  C18  N17  C16   180.00   0.0  0
 X9V  CONST_17  C10  C14  C23  C18   180.00   0.0  0
 X9V  CONST_18  C21  N22  C23  C18     0.00   0.0  0
 X9V  CONST_19  N22  C21  N19  C18     0.00   0.0  0
 X9V  CONST_20  C24  C21  N19  C18   180.00   0.0  0
 X9V  CONST_21  C14  C23  N22  C21   180.00   0.0  0
 X9V  CONST_22  C23  C18  N19  C21     0.00   0.0  0
 X9V  CONST_23  N17  C18  N19  C21   180.00   0.0  0
 X9V  CONST_24  N27  C28  C24  C21   180.00   0.0  0
 X9V  CONST_25  N26  C25  C24  C21   180.00   0.0  0
 X9V  CONST_26  C10  C14  C23  N22     0.00   0.0  0
 X9V  CONST_27  N17  C18  C23  N22   180.00   0.0  0
 X9V  CONST_28  N19  C18  C23  N22     0.00   0.0  0
 X9V  CONST_29  C28  C24  C21  N22     0.00   0.0  0
 X9V  CONST_30  C25  C24  C21  N22   180.00   0.0  0
 X9V  CONST_32  N19  C21  N22  C23     0.00   0.0  0
 X9V  CONST_33  C24  C21  N22  C23   180.00   0.0  0
 X9V  CONST_34  N26  N27  C28  C24     0.00   0.0  0
 X9V  CONST_35  N27  N26  C25  C24     0.00   0.0  0
 X9V  CONST_36  C38  N39  O40  C36     0.00   0.0  0
 X9V  CONST_37  N39  C38  N37  C36     0.00   0.0  0
 X9V  CONST_38  O40  C36  N37  C38     0.00   0.0  0
 X9V  CONST_39  C13  C12  C11  C10     0.00   0.0  0
 X9V  CONST_40  C13  C8   C9   C10     0.00   0.0  0
 X9V  CONST_41  N17  C16  C15  C14     0.00   0.0  0
 X9V  CONST_42  N17  C18  C23  C14     0.00   0.0  0
 X9V  CONST_43  N19  C18  C23  C14   180.00   0.0  0
 X9V  CONST_44  C28  C24  C21  N19   180.00   0.0  0
 X9V  CONST_45  C25  C24  C21  N19     0.00   0.0  0
 X9V  CONST_46  N27  C28  C24  C25     0.00   0.0  0
 X9V  CONST_47  C28  N27  N26  C25     0.00   0.0  0
 X9V  CONST_48  C28  C24  C25  N26     0.00   0.0  0
 X9V  CONST_49  O40  N39  C38  N37     0.00   0.0  0
 X9V  CONST_50  N39  O40  C36  N37     0.00   0.0  0
 X9V  CONST_51  C30  N26  C25  C24   180.00   0.0  0
 X9V  CONST_52  C28  N27  N26  C30   180.00   0.0  0
 X9V  CONST_53  N39  O40  C36  C2    180.00   0.0  0
 X9V  CONST_54  C38  N37  C36  C2    180.00   0.0  0
 X9V  CONST_55  C29  C28  C24  C21     0.00   0.0  0
 X9V  CONST_56  C41  C38  N37  C36   180.00   0.0  0
 X9V  CONST_57  C29  C28  C24  C25   180.00   0.0  0
 X9V  CONST_58  C29  C28  N27  N26   180.00   0.0  0
 X9V  CONST_59  C41  C38  N39  O40   180.00   0.0  0
 X9V  CONST_60  H9   C12  C13  C4      0.00   0.0  0
 X9V  CONST_61  H23  C9   C8   C7      0.00   0.0  0
 X9V  CONST_62  H12  N22  C23  C18   180.00   0.0  0
 X9V  CONST_63  H11  C16  N17  C18   180.00   0.0  0
 X9V  CONST_64  H25  C25  C24  C21     0.00   0.0  0
 X9V  CONST_65  H10  C15  C14  C23   180.00   0.0  0
 X9V  CONST_66  H8   C11  C10  C9    180.00   0.0  0
 X9V  CONST_67  C36  C2   N3   C4    180.00   0.0  0
 X9V  CONST_68  O1   C2   N3   C4      0.00   0.0  0
 X9V  CONST_69  H22  N3   C2   C36     0.00   0.0  0
 X9V  Var_01    C7   C6   C5   C4    -64.37  30.0  1
 X9V  Var_02    C8   C7   C6   C5     48.64  30.0  1
 X9V  Var_03    C13  C8   C7   C6    -19.24  30.0  1
 X9V  Var_04    O33  C34  C35  C30    56.29  30.0  1
 X9V  Var_05    O33  C32  C31  C30   -56.53  30.0  1
 X9V  Var_06    C35  C34  O33  C32   -59.85  30.0  1
 X9V  Var_07    O40  C36  C2   O1      2.60  30.0  1
 X9V  Var_08    C44  C41  C38  N37   178.04  30.0  2
 X9V  Var_09    H26  C29  C28  C24  -177.11  30.0  2
 X9V  Var_10    H35  C44  C41  C38   -60.83  30.0  3
 X9V  Var_11    H32  C43  C41  C38    58.75  30.0  3
 X9V  Var_12    H29  C42  C41  C38   -60.51  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
 X9V  chir_01  C4   N3   C5   C13  negativ
 X9V  chir_02  C30  N26  C35  C31  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
 X9V  plan-1  C21  0.020
 X9V  plan-1  C24  0.020
 X9V  plan-1  C30  0.020
 X9V  plan-1  C25  0.020
 X9V  plan-1  N26  0.020
 X9V  plan-1  N27  0.020
 X9V  plan-1  C28  0.020
 X9V  plan-1  C29  0.020
 X9V  plan-1  H25  0.020
 X9V  plan-2  C2   0.020
 X9V  plan-2  C36  0.020
 X9V  plan-2  C38  0.020
 X9V  plan-2  N37  0.020
 X9V  plan-2  N39  0.020
 X9V  plan-2  O40  0.020
 X9V  plan-2  C41  0.020
 X9V  plan-3  C4   0.020
 X9V  plan-3  C7   0.020
 X9V  plan-3  C8   0.020
 X9V  plan-3  C11  0.020
 X9V  plan-3  C12  0.020
 X9V  plan-3  C9   0.020
 X9V  plan-3  C10  0.020
 X9V  plan-3  C13  0.020
 X9V  plan-3  C14  0.020
 X9V  plan-3  H8   0.020
 X9V  plan-3  H9   0.020
 X9V  plan-3  H23  0.020
 X9V  plan-4  C15  0.020
 X9V  plan-4  C16  0.020
 X9V  plan-4  C18  0.020
 X9V  plan-4  C21  0.020
 X9V  plan-4  N22  0.020
 X9V  plan-4  C23  0.020
 X9V  plan-4  C24  0.020
 X9V  plan-4  C10  0.020
 X9V  plan-4  C14  0.020
 X9V  plan-4  N17  0.020
 X9V  plan-4  N19  0.020
 X9V  plan-4  H10  0.020
 X9V  plan-4  H11  0.020
 X9V  plan-4  H12  0.020
 X9V  plan-5  C2   0.020
 X9V  plan-5  C4   0.020
 X9V  plan-5  C36  0.020
 X9V  plan-5  O1   0.020
 X9V  plan-5  N3   0.020
 X9V  plan-5  H22  0.020

