# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 05:22:03 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-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: CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2
#
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
 X9P  X9P  3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-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  74  40  .  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_X9P
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
 X9P  C2   C  C     0   0.489  22.6924   8.8637   7.8170
 X9P  C4   C  CH1   0  -0.121  23.3788   9.3648   5.5081
 X9P  C6   C  CH2   0  -0.444  24.8131   8.8403   5.5008
 X9P  C7   C  CH2   0  -0.456  25.1804   8.3616   4.1058
 X9P  C8   C  CH2   0  -0.501  24.3114   7.1749   3.7208
 X9P  C11  C  CR6   0   0.089  20.5397   6.8423   3.4391
 X9P  C12  C  CR16  0  -0.309  20.1064   7.8344   4.3188
 X9P  C15  C  CR6   0   0.145  19.5747   6.0102   2.7034
 X9P  C16  C  CR16  0  -0.407  18.4246   5.4845   3.2893
 X9P  C17  C  CR16  0  -0.093  17.5457   4.6872   2.5539
 X9P  C19  C  CR56  0   0.267  18.7844   4.8718   0.6972
 X9P  C21  C  CR5   0   0.420  20.2628   5.3796  -0.7496
 X9P  N22  N  NR15  0  -0.725  20.6518   5.9900   0.4053
 X9P  C23  C  CR56  0   0.197  19.7254   5.6802   1.3623
 X9P  C24  C  CR5   0  -0.284  20.9919   5.4842  -1.9897
 X9P  C30  C  CH3   0  -0.648  23.5135   6.8032  -5.5133
 X9P  C31  C  CR5   0   0.456  22.3365   5.7547  -2.2200
 X9P  C32  C  CH3   0  -0.779  23.4620   5.9916  -1.2754
 X9P  C33  C  CR5   0   0.431  22.2432   9.5201   9.0850
 X9P  C35  C  CR5   0   0.394  21.6266  10.7733  10.6166
 X9P  C38  C  CT    0  -0.221  21.2452  12.0253  11.3452
 X9P  C39  C  CH3   0  -0.635  22.4535  12.9687  11.3477
 X9P  C40  C  CH3   0  -0.636  20.0805  12.6829  10.5956
 X9P  C41  C  CH3   0  -0.641  20.8270  11.7113  12.7798
 X9P  N34  N  N     0  -0.443  22.0214  10.7674   9.3064
 X9P  N36  N  N     0  -0.138  21.6175   9.5871  11.1447
 X9P  O37  O  O     0  -0.315  22.0240   8.7580  10.1383
 X9P  O1   O  O     0  -0.440  22.7906   7.6541   7.7526
 X9P  N3   N  NH1   0  -0.653  22.9347   9.7390   6.8395
 X9P  C9   C  CR6   0   0.097  22.8452   7.4392   3.9437
 X9P  C10  C  CR16  0  -0.387  21.9080   6.6599   3.2712
 X9P  C14  C  CR6   0   0.065  22.3990   8.4352   4.8146
 X9P  C13  C  CR16  0  -0.264  21.0278   8.6194   4.9856
 X9P  N18  N  N     0  -0.425  17.7031   4.3671   1.2765
 X9P  N20  N  N     0  -0.476  19.1505   4.6981  -0.6069
 X9P  C25  C  CR15  0  -0.041  20.4435   5.2959  -3.2728
 X9P  N26  N  N     0  -0.273  21.3536   5.4497  -4.2041
 X9P  N27  N  NR5   0  -0.323  22.4861   5.7335  -3.5571
 X9P  C28  C  CH1   0  -0.120  23.7243   5.8880  -4.3175
 X9P  C29  C  CH3   0  -0.643  24.2652   4.5235  -4.7205
 X9P  H1   H  HCH1  0   0.288  23.3759  10.3026   4.9448
 X9P  H2   H  HCH2  0   0.239  24.9209   8.0161   6.2093
 X9P  H3   H  HCH2  0   0.248  25.4790   9.6395   5.8308
 X9P  H4   H  HCH2  0   0.246  26.2338   8.0805   4.0666
 X9P  H5   H  HCH2  0   0.230  25.0431   9.1747   3.3864
 X9P  H6   H  HCH2  0   0.249  24.6080   6.3041   4.3154
 X9P  H7   H  HCH2  0   0.253  24.4765   6.8972   2.6774
 X9P  H8   H  HCR6  0   0.255  19.0477   8.0109   4.4613
 X9P  H9   H  HCR6  0   0.264  18.2143   5.6709   4.3340
 X9P  H10  H  HCR6  0   0.255  16.6669   4.2852   3.0457
 X9P  H11  H  HNR5  0   0.432  21.4007   6.6579   0.5014
 X9P  H12  H  HCH3  0   0.240  23.1064   7.7672  -5.2092
 X9P  H13  H  HCH3  0   0.240  24.4728   6.9805  -5.9984
 X9P  H14  H  HCH3  0   0.234  22.8422   6.3575  -6.2456
 X9P  H15  H  HCH3  0   0.273  23.6717   7.0561  -1.1557
 X9P  H16  H  HCH3  0   0.264  23.2322   5.5846  -0.2925
 X9P  H17  H  HCH3  0   0.276  24.3794   5.5083  -1.6086
 X9P  H18  H  HCH3  0   0.237  23.3032  12.5264  11.8698
 X9P  H19  H  HCH3  0   0.238  22.7680  13.2220  10.3351
 X9P  H20  H  HCH3  0   0.240  22.1898  13.8954  11.8589
 X9P  H21  H  HCH3  0   0.240  19.7943  13.6037  11.1054
 X9P  H22  H  HCH3  0   0.238  20.3542  12.9368   9.5716
 X9P  H23  H  HCH3  0   0.237  19.2068  12.0301  10.5645
 X9P  H24  H  HCH3  0   0.236  21.6365  11.2531  13.3488
 X9P  H25  H  HCH3  0   0.239  20.5495  12.6377  13.2837
 X9P  H26  H  HCH3  0   0.235  19.9656  11.0435  12.8134
 X9P  H27  H  HNH1  0   0.420  22.8199  10.7212   7.0400
 X9P  H28  H  HCR6  0   0.257  22.2725   5.8728   2.6196
 X9P  H29  H  HCR6  0   0.251  20.6683   9.3962   5.6495
 X9P  H31  H  HCR5  0   0.261  19.4192   5.0691  -3.5272
 X9P  H32  H  HCH1  0   0.268  24.4342   6.3692  -3.6442
 X9P  H33  H  HCH3  0   0.240  24.4383   3.8914  -3.8490
 X9P  H34  H  HCH3  0   0.233  23.5687   4.0117  -5.3855
 X9P  H35  H  HCH3  0   0.238  25.2134   4.6382  -5.2452

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
 X9P  C30  C28  single    1.521  0.020  1.521
 X9P  C28  C29  single    1.522  0.020  1.522
 X9P  C28  N27  single    1.461  0.020  1.461
 X9P  N26  N27  aromatic  1.335  0.020  1.335
 X9P  N26  C25  aromatic  1.311  0.020  1.311
 X9P  N27  C31  aromatic  1.346  0.020  1.346
 X9P  C25  C24  aromatic  1.408  0.020  1.408
 X9P  C31  C24  aromatic  1.391  0.020  1.391
 X9P  C31  C32  single    1.488  0.020  1.488
 X9P  C24  C21  single    1.442  0.020  1.442
 X9P  C21  N20  aromatic  1.312  0.020  1.312
 X9P  C21  N22  aromatic  1.363  0.020  1.363
 X9P  N20  C19  aromatic  1.366  0.020  1.366
 X9P  N22  C23  aromatic  1.367  0.020  1.367
 X9P  C19  N18  aromatic  1.326  0.020  1.326
 X9P  C19  C23  aromatic  1.408  0.020  1.408
 X9P  N18  C17  aromatic  1.326  0.020  1.326
 X9P  C23  C15  aromatic  1.389  0.020  1.389
 X9P  C17  C16  aromatic  1.396  0.020  1.396
 X9P  C15  C16  aromatic  1.394  0.020  1.394
 X9P  C15  C11  single    1.471  0.020  1.471
 X9P  C10  C11  aromatic  1.391  0.020  1.391
 X9P  C10  C9   aromatic  1.392  0.020  1.392
 X9P  C11  C12  aromatic  1.395  0.020  1.395
 X9P  C8   C9   single    1.506  0.020  1.506
 X9P  C8   C7   single    1.520  0.020  1.520
 X9P  C9   C14  aromatic  1.396  0.020  1.396
 X9P  C7   C6   single    1.520  0.020  1.520
 X9P  C12  C13  aromatic  1.382  0.020  1.382
 X9P  C14  C13  aromatic  1.394  0.020  1.394
 X9P  C14  C4   single    1.518  0.020  1.518
 X9P  C6   C4   single    1.527  0.020  1.527
 X9P  C4   N3   single    1.452  0.020  1.452
 X9P  N3   C2   single    1.334  0.020  1.334
 X9P  O1   C2   double    1.215  0.020  1.215
 X9P  C2   C33  single    1.497  0.020  1.497
 X9P  C33  N34  aromatic  1.286  0.020  1.286
 X9P  C33  O37  aromatic  1.319  0.020  1.319
 X9P  N34  C35  aromatic  1.368  0.020  1.368
 X9P  O37  N36  aromatic  1.366  0.020  1.366
 X9P  C40  C38  single    1.533  0.020  1.533
 X9P  C35  N36  aromatic  1.299  0.020  1.299
 X9P  C35  C38  single    1.498  0.020  1.498
 X9P  C38  C39  single    1.533  0.020  1.533
 X9P  C38  C41  single    1.527  0.020  1.527
 X9P  C4   H1   single    0.970  0.020  1.090
 X9P  C6   H2   single    0.970  0.020  1.090
 X9P  C6   H3   single    0.970  0.020  1.090
 X9P  C7   H4   single    0.970  0.020  1.090
 X9P  C7   H5   single    0.970  0.020  1.090
 X9P  C8   H6   single    0.970  0.020  1.090
 X9P  C8   H7   single    0.970  0.020  1.090
 X9P  C12  H8   single    0.930  0.020  1.080
 X9P  C16  H9   single    0.930  0.020  1.080
 X9P  C17  H10  single    0.930  0.020  1.080
 X9P  N22  H11  single    0.860  0.020  1.020
 X9P  C30  H12  single    0.970  0.020  1.090
 X9P  C30  H13  single    0.970  0.020  1.090
 X9P  C30  H14  single    0.970  0.020  1.090
 X9P  C32  H15  single    0.970  0.020  1.090
 X9P  C32  H16  single    0.970  0.020  1.090
 X9P  C32  H17  single    0.970  0.020  1.090
 X9P  C39  H18  single    0.970  0.020  1.090
 X9P  C39  H19  single    0.970  0.020  1.090
 X9P  C39  H20  single    0.970  0.020  1.090
 X9P  C40  H21  single    0.970  0.020  1.090
 X9P  C40  H22  single    0.970  0.020  1.090
 X9P  C40  H23  single    0.970  0.020  1.090
 X9P  C41  H24  single    0.970  0.020  1.090
 X9P  C41  H25  single    0.970  0.020  1.090
 X9P  C41  H26  single    0.970  0.020  1.090
 X9P  N3   H27  single    0.860  0.020  1.020
 X9P  C10  H28  single    0.930  0.020  1.080
 X9P  C13  H29  single    0.930  0.020  1.080
 X9P  C25  H31  single    0.930  0.020  1.080
 X9P  C28  H32  single    0.970  0.020  1.090
 X9P  C29  H33  single    0.970  0.020  1.090
 X9P  C29  H34  single    0.970  0.020  1.090
 X9P  C29  H35  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
 X9P  N3   C2   O1   126.83  3.000
 X9P  O1   C2   C33  120.38  3.000
 X9P  N3   C2   C33  112.79  3.000
 X9P  H1   C4   C14  106.74  3.000
 X9P  H1   C4   N3   104.50  3.000
 X9P  C14  C4   N3   112.28  3.000
 X9P  H1   C4   C6   107.12  3.000
 X9P  N3   C4   C6   112.33  3.000
 X9P  C14  C4   C6   113.18  3.000
 X9P  H3   C6   H2   107.23  3.000
 X9P  H3   C6   C7   111.14  3.000
 X9P  H2   C6   C7   109.50  3.000
 X9P  H3   C6   C4   108.67  3.000
 X9P  H2   C6   C4   110.41  3.000
 X9P  C7   C6   C4   109.85  3.000
 X9P  H5   C7   H4   106.80  3.000
 X9P  H5   C7   C8   109.98  3.000
 X9P  H4   C7   C8   109.98  3.000
 X9P  H5   C7   C6   109.81  3.000
 X9P  H4   C7   C6   110.33  3.000
 X9P  C8   C7   C6   109.88  3.000
 X9P  H7   C8   H6   105.99  3.000
 X9P  H7   C8   C9   109.45  3.000
 X9P  H6   C8   C9   108.83  3.000
 X9P  H7   C8   C7   110.73  3.000
 X9P  H6   C8   C7   109.17  3.000
 X9P  C9   C8   C7   112.45  3.000
 X9P  C10  C11  C15  120.72  3.000
 X9P  C10  C11  C12  118.36  3.000
 X9P  C15  C11  C12  120.92  3.000
 X9P  H8   C12  C13  119.72  3.000
 X9P  H8   C12  C11  120.18  3.000
 X9P  C13  C12  C11  120.08  3.000
 X9P  C23  C15  C16  113.93  3.000
 X9P  C16  C15  C11  122.98  3.000
 X9P  C23  C15  C11  123.09  3.000
 X9P  H9   C16  C17  119.00  3.000
 X9P  H9   C16  C15  120.09  3.000
 X9P  C17  C16  C15  120.90  3.000
 X9P  H10  C17  N18  116.33  3.000
 X9P  H10  C17  C16  118.88  3.000
 X9P  N18  C17  C16  124.78  3.000
 X9P  N20  C19  N18  125.96  3.000
 X9P  N18  C19  C23  123.86  3.000
 X9P  N20  C19  C23  110.19  3.000
 X9P  N20  C21  C24  124.03  3.000
 X9P  N20  C21  N22  112.48  3.000
 X9P  C24  C21  N22  123.49  3.000
 X9P  H11  N22  C23  125.93  3.000
 X9P  H11  N22  C21  126.12  3.000
 X9P  C23  N22  C21  107.35  3.000
 X9P  N22  C23  C19  104.61  3.000
 X9P  C19  C23  C15  121.33  3.000
 X9P  N22  C23  C15  134.04  3.000
 X9P  C25  C24  C31  104.58  3.000
 X9P  C31  C24  C21  130.18  3.000
 X9P  C25  C24  C21  125.23  3.000
 X9P  H14  C30  H13  108.06  3.000
 X9P  H14  C30  H12  108.63  3.000
 X9P  H13  C30  H12  108.01  3.000
 X9P  H14  C30  C28  111.59  3.000
 X9P  H13  C30  C28  109.03  3.000
 X9P  H12  C30  C28  111.39  3.000
 X9P  N27  C31  C32  123.31  3.000
 X9P  C32  C31  C24  131.07  3.000
 X9P  N27  C31  C24  105.60  3.000
 X9P  H17  C32  H16  106.75  3.000
 X9P  H17  C32  H15  107.72  3.000
 X9P  H16  C32  H15  107.83  3.000
 X9P  H17  C32  C31  111.85  3.000
 X9P  H16  C32  C31  110.73  3.000
 X9P  H15  C32  C31  111.73  3.000
 X9P  O37  C33  N34  113.23  3.000
 X9P  O37  C33  C2   118.23  3.000
 X9P  N34  C33  C2   128.53  3.000
 X9P  N36  C35  N34  112.79  3.000
 X9P  N36  C35  C38  124.33  3.000
 X9P  N34  C35  C38  122.87  3.000
 X9P  C41  C38  C40  109.84  3.000
 X9P  C41  C38  C39  109.93  3.000
 X9P  C40  C38  C39  109.61  3.000
 X9P  C41  C38  C35  110.78  3.000
 X9P  C39  C38  C35  108.33  3.000
 X9P  C40  C38  C35  108.31  3.000
 X9P  H20  C39  H19  107.92  3.000
 X9P  H20  C39  H18  107.97  3.000
 X9P  H19  C39  H18  108.31  3.000
 X9P  H20  C39  C38  109.46  3.000
 X9P  H19  C39  C38  111.65  3.000
 X9P  H18  C39  C38  111.42  3.000
 X9P  H23  C40  H22  108.29  3.000
 X9P  H23  C40  H21  107.96  3.000
 X9P  H22  C40  H21  107.96  3.000
 X9P  H23  C40  C38  111.45  3.000
 X9P  H22  C40  C38  111.62  3.000
 X9P  H21  C40  C38  109.44  3.000
 X9P  H26  C41  H25  107.76  3.000
 X9P  H26  C41  H24  108.24  3.000
 X9P  H25  C41  H24  107.75  3.000
 X9P  H26  C41  C38  111.79  3.000
 X9P  H25  C41  C38  109.22  3.000
 X9P  H24  C41  C38  111.92  3.000
 X9P  C35  N34  C33  102.64  3.000
 X9P  O37  N36  C35  104.64  3.000
 X9P  N36  O37  C33  106.69  3.000
 X9P  H27  N3   C4   117.89  3.000
 X9P  H27  N3   C2   118.18  3.000
 X9P  C4   N3   C2   123.92  3.000
 X9P  C14  C9   C10  119.05  3.000
 X9P  C14  C9   C8   121.90  3.000
 X9P  C10  C9   C8   119.05  3.000
 X9P  H28  C10  C9   118.04  3.000
 X9P  H28  C10  C11  119.88  3.000
 X9P  C9   C10  C11  122.05  3.000
 X9P  C13  C14  C9   119.02  3.000
 X9P  C13  C14  C4   119.85  3.000
 X9P  C9   C14  C4   121.03  3.000
 X9P  H29  C13  C14  119.76  3.000
 X9P  H29  C13  C12  118.80  3.000
 X9P  C14  C13  C12  121.43  3.000
 X9P  C19  N18  C17  115.19  3.000
 X9P  C21  N20  C19  105.37  3.000
 X9P  H31  C25  N26  121.05  3.000
 X9P  H31  C25  C24  127.77  3.000
 X9P  N26  C25  C24  111.17  3.000
 X9P  N27  N26  C25  105.64  3.000
 X9P  C28  N27  N26  119.29  3.000
 X9P  N26  N27  C31  113.00  3.000
 X9P  C28  N27  C31  127.56  3.000
 X9P  H32  C28  C29  109.13  3.000
 X9P  H32  C28  N27  106.08  3.000
 X9P  C29  C28  N27  110.13  3.000
 X9P  H32  C28  C30  108.07  3.000
 X9P  N27  C28  C30  110.82  3.000
 X9P  C29  C28  C30  112.37  3.000
 X9P  H35  C29  H34  108.15  3.000
 X9P  H35  C29  H33  107.92  3.000
 X9P  H34  C29  H33  108.46  3.000
 X9P  H35  C29  C28  110.02  3.000
 X9P  H34  C29  C28  110.80  3.000
 X9P  H33  C29  C28  111.37  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
 X9P  CONST_01  N22  C23  C15  C11     0.00   0.0  0
 X9P  CONST_02  C19  C23  C15  C11   180.00   0.0  0
 X9P  CONST_03  C17  C16  C15  C11   180.00   0.0  0
 X9P  CONST_04  C14  C9   C10  C11     0.00   0.0  0
 X9P  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 X9P  CONST_08  C9   C10  C11  C12     0.00   0.0  0
 X9P  CONST_09  C9   C14  C13  C12     0.00   0.0  0
 X9P  CONST_10  C21  N22  C23  C15   180.00   0.0  0
 X9P  CONST_11  N20  C19  C23  C15   180.00   0.0  0
 X9P  CONST_12  N18  C19  C23  C15     0.00   0.0  0
 X9P  CONST_13  N18  C17  C16  C15     0.00   0.0  0
 X9P  CONST_14  C9   C10  C11  C15   180.00   0.0  0
 X9P  CONST_15  C13  C12  C11  C15   180.00   0.0  0
 X9P  CONST_16  C19  N18  C17  C16     0.00   0.0  0
 X9P  CONST_17  N22  C23  C15  C16   180.00   0.0  0
 X9P  CONST_18  C19  C23  C15  C16     0.00   0.0  0
 X9P  CONST_20  N20  C19  N18  C17   180.00   0.0  0
 X9P  CONST_21  C23  C19  N18  C17     0.00   0.0  0
 X9P  CONST_22  C23  C15  C16  C17     0.00   0.0  0
 X9P  CONST_23  C24  C21  N20  C19   180.00   0.0  0
 X9P  CONST_24  N22  C21  N20  C19     0.00   0.0  0
 X9P  CONST_25  C21  N22  C23  C19     0.00   0.0  0
 X9P  CONST_26  N26  C25  C24  C21   180.00   0.0  0
 X9P  CONST_27  N27  C31  C24  C21   180.00   0.0  0
 X9P  CONST_28  N18  C19  N20  C21   180.00   0.0  0
 X9P  CONST_29  C23  C19  N20  C21     0.00   0.0  0
 X9P  CONST_32  N20  C19  C23  N22     0.00   0.0  0
 X9P  CONST_33  N18  C19  C23  N22   180.00   0.0  0
 X9P  CONST_34  C24  C21  N22  C23   180.00   0.0  0
 X9P  CONST_35  N20  C21  N22  C23     0.00   0.0  0
 X9P  CONST_37  N27  N26  C25  C24     0.00   0.0  0
 X9P  CONST_38  N26  N27  C31  C24     0.00   0.0  0
 X9P  CONST_39  C25  N26  N27  C31     0.00   0.0  0
 X9P  CONST_40  N26  C25  C24  C31     0.00   0.0  0
 X9P  CONST_42  N36  C35  N34  C33     0.00   0.0  0
 X9P  CONST_43  C35  N36  O37  C33     0.00   0.0  0
 X9P  CONST_44  O37  C33  N34  C35     0.00   0.0  0
 X9P  CONST_45  N36  O37  C33  N34     0.00   0.0  0
 X9P  CONST_46  O37  N36  C35  N34     0.00   0.0  0
 X9P  CONST_47  C13  C12  C11  C10     0.00   0.0  0
 X9P  CONST_48  C13  C14  C9   C10     0.00   0.0  0
 X9P  CONST_50  N27  C31  C24  C25     0.00   0.0  0
 X9P  CONST_51  C35  N34  C33  C2    180.00   0.0  0
 X9P  CONST_52  N36  O37  C33  C2    180.00   0.0  0
 X9P  CONST_53  C32  C31  C24  C21     0.00   0.0  0
 X9P  CONST_54  C28  N27  C31  C24   180.00   0.0  0
 X9P  CONST_55  N26  N27  C31  C32   180.00   0.0  0
 X9P  CONST_56  C25  C24  C31  C32   180.00   0.0  0
 X9P  CONST_57  C38  C35  N34  C33   180.00   0.0  0
 X9P  CONST_58  O37  N36  C35  C38   180.00   0.0  0
 X9P  CONST_59  C28  N27  N26  C25   180.00   0.0  0
 X9P  CONST_60  H29  C13  C14  C4      0.00   0.0  0
 X9P  CONST_61  H28  C10  C9   C8      0.00   0.0  0
 X9P  CONST_62  H9   C16  C15  C11     0.00   0.0  0
 X9P  CONST_63  H11  N22  C23  C15     0.00   0.0  0
 X9P  CONST_64  H10  C17  C16  C15   180.00   0.0  0
 X9P  CONST_65  H8   C12  C11  C15     0.00   0.0  0
 X9P  CONST_66  H31  C25  C24  C21     0.00   0.0  0
 X9P  CONST_67  C33  C2   N3   C4    180.00   0.0  0
 X9P  CONST_68  O1   C2   N3   C4      0.00   0.0  0
 X9P  CONST_69  H27  N3   C2   C33     0.00   0.0  0
 X9P  Var_01    C8   C7   C6   C4    -64.34  30.0  1
 X9P  Var_02    C9   C8   C7   C6     50.21  30.0  1
 X9P  Var_03    C10  C9   C8   C7    159.87  30.0  1
 X9P  Var_04    N26  N27  C28  C30    48.08  30.0  2
 X9P  Var_05    N34  C35  C38  C39   -60.39  30.0  3
 X9P  Var_06    N3   C2   C33  N34     3.15  30.0  2
 X9P  Var_07    H15  C32  C31  C24   -99.38  30.0  2
 X9P  Var_08    H21  C40  C38  C35  -179.40  30.0  3
 X9P  Var_09    H18  C39  C38  C35   -61.68  30.0  3
 X9P  Var_10    H24  C41  C38  C35    61.12  30.0  3
 X9P  Var_11    H12  C30  C28  N27    55.10  30.0  3
 X9P  Var_12    H33  C29  C28  N27   -57.63  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
 X9P  chir_01  C4  C14  C6  N3  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
 X9P  plan-1  C2   0.020
 X9P  plan-1  C33  0.020
 X9P  plan-1  C35  0.020
 X9P  plan-1  C38  0.020
 X9P  plan-1  N34  0.020
 X9P  plan-1  N36  0.020
 X9P  plan-1  O37  0.020
 X9P  plan-2  C21  0.020
 X9P  plan-2  C24  0.020
 X9P  plan-2  C31  0.020
 X9P  plan-2  C32  0.020
 X9P  plan-2  C25  0.020
 X9P  plan-2  N26  0.020
 X9P  plan-2  N27  0.020
 X9P  plan-2  C28  0.020
 X9P  plan-2  H31  0.020
 X9P  plan-3  C4   0.020
 X9P  plan-3  C8   0.020
 X9P  plan-3  C11  0.020
 X9P  plan-3  C12  0.020
 X9P  plan-3  C15  0.020
 X9P  plan-3  C9   0.020
 X9P  plan-3  C10  0.020
 X9P  plan-3  C14  0.020
 X9P  plan-3  C13  0.020
 X9P  plan-3  H8   0.020
 X9P  plan-3  H28  0.020
 X9P  plan-3  H29  0.020
 X9P  plan-4  C11  0.020
 X9P  plan-4  C15  0.020
 X9P  plan-4  C16  0.020
 X9P  plan-4  C17  0.020
 X9P  plan-4  C19  0.020
 X9P  plan-4  C21  0.020
 X9P  plan-4  N22  0.020
 X9P  plan-4  C23  0.020
 X9P  plan-4  C24  0.020
 X9P  plan-4  N18  0.020
 X9P  plan-4  N20  0.020
 X9P  plan-4  H9   0.020
 X9P  plan-4  H10  0.020
 X9P  plan-4  H11  0.020
 X9P  plan-5  C2   0.020
 X9P  plan-5  C4   0.020
 X9P  plan-5  C33  0.020
 X9P  plan-5  O1   0.020
 X9P  plan-5  N3   0.020
 X9P  plan-5  H27  0.020

