# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 18:05:31 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
#
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
 X9Y  X9Y  3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide  ligand  80  42  .  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_X9Y
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
 X9Y  C1   C  CR6   0   0.092  20.6453   6.0721   3.5725
 X9Y  C2   C  CR16  0  -0.375  21.9891   5.7555   3.3772
 X9Y  C3   C  CR16  0  -0.310  20.3184   6.9469   4.6023
 X9Y  C7   C  CR16  0  -0.089  17.3973   4.5596   2.3325
 X9Y  C8   C  CR56  0   0.052  19.7360   5.4663   1.3114
 X9Y  C9   C  CR56  0   0.442  18.6623   4.9640   0.5553
 X9Y  C10  C  CR5   0   0.411  20.3169   5.6340  -0.7349
 X9Y  C11  C  CR5   0  -0.306  21.0552   5.9613  -1.9306
 X9Y  C12  C  CR5   0   0.297  22.0073   7.0021  -2.0599
 X9Y  C13  C  CR5   0   0.471  20.9898   5.3733  -3.1886
 X9Y  C15  C  CH3   0  -0.735  22.4798   7.9697  -1.0309
 X9Y  C16  C  CR6   0   0.146  22.9966   6.2944   4.1668
 X9Y  C19  C  CH2   0  -0.540  24.4258   5.9226   3.8786
 X9Y  C20  C  CH2   0  -0.453  24.6200   8.7988   5.1280
 X9Y  C21  C  CH2   0  -0.425  25.2498   7.0772   3.3026
 X9Y  C22  C  CH2   0  -0.440  25.7150   8.0865   4.3447
 X9Y  C24  C  CR5   0   0.424  22.3784   9.0694   9.2570
 X9Y  C27  C  CH3   0  -0.635  19.7182  12.2066   9.6570
 X9Y  C30  C  CH3   0  -0.644  23.5875   5.4504  -5.5685
 X9Y  C31  C  CH3   0  -0.645  21.7986   7.1340  -6.1647
 X9Y  C32  C  CH3   0  -0.775  20.2079   4.2026  -3.6697
 X9Y  C4   C  CR16  0  -0.291  21.3160   7.5060   5.3868
 X9Y  C5   C  CR6   0   0.098  19.5993   5.5168   2.6995
 X9Y  C6   C  CR16  0  -0.399  18.3824   5.0451   3.1917
 X9Y  N1   N  N     0  -0.422  17.5121   4.5094   1.0078
 X9Y  N2   N  NR15  0  -0.716  19.0678   5.0775  -0.7449
 X9Y  N3   N  N     0  -0.474  20.7451   5.8702   0.4821
 X9Y  N4   N  N     0  -0.303  22.4606   7.0482  -3.2926
 X9Y  N5   N  NR5   0  -0.332  21.8435   6.0671  -3.9586
 X9Y  C17  C  CR6   0   0.071  22.6560   7.2014   5.1789
 X9Y  C18  C  CH1   0  -0.105  23.7534   7.8648   5.9904
 X9Y  O1   O  O     0  -0.440  23.1227   6.9194   8.6218
 X9Y  N7   N  N     0  -0.442  22.0080  10.2776   9.0213
 X9Y  C25  C  CR5   0   0.394  21.5634  10.6989  10.2446
 X9Y  N8   N  N     0  -0.138  21.6650   9.7831  11.1599
 X9Y  O2   O  O     0  -0.315  22.2008   8.7052  10.5113
 X9Y  C26  C  CT    0  -0.221  21.0076  12.0705  10.4755
 X9Y  C28  C  CH3   0  -0.636  22.0346  13.1003   9.9915
 X9Y  C29  C  CH3   0  -0.641  20.7109  12.2929  11.9565
 X9Y  H1   H  HCR6  0   0.242  22.2606   5.0624   2.5908
 X9Y  H2   H  HCR6  0   0.252  19.2856   7.2213   4.7774
 X9Y  H3   H  HNH1  0   0.421  23.0051   9.5966   6.9659
 X9Y  H4   H  HCR6  0   0.257  16.4661   4.1910   2.7468
 X9Y  H5   H  HCH1  0   0.266  21.4899   5.0720  -5.7143
 X9Y  H6   H  HCH3  0   0.243  23.1069   8.7309  -1.4919
 X9Y  H7   H  HCH3  0   0.243  21.6434   8.4625  -0.5359
 X9Y  H8   H  HCH3  0   0.245  23.0599   7.4742  -0.2524
 X9Y  H9   H  HCH2  0   0.256  24.4300   5.0915   3.1714
 X9Y  H10  H  HCH2  0   0.243  24.9165   5.5483   4.7838
 X9Y  H11  H  HCH2  0   0.251  25.1024   9.5177   5.7947
 X9Y  H12  H  HCH2  0   0.238  23.9762   9.3727   4.4555
 X9Y  H13  H  HCH2  0   0.238  26.1349   6.6613   2.8154
 X9Y  H14  H  HCH2  0   0.225  24.6752   7.5796   2.5185
 X9Y  H15  H  HCH2  0   0.222  26.3782   7.5812   5.0548
 X9Y  H16  H  HCH2  0   0.239  26.3260   8.8463   3.8518
 X9Y  H17  H  HCH3  0   0.240  19.3097  13.2094   9.7890
 X9Y  H18  H  HCH3  0   0.238  19.8998  12.0555   8.5924
 X9Y  H19  H  HCH3  0   0.238  18.9624  11.4891   9.9795
 X9Y  H20  H  HCH3  0   0.239  23.8083   4.5376  -5.0148
 X9Y  H21  H  HCH3  0   0.237  23.7755   5.2568  -6.6243
 X9Y  H22  H  HCH3  0   0.232  24.2764   6.2286  -5.2402
 X9Y  H23  H  HCH3  0   0.239  20.7574   7.4221  -6.0201
 X9Y  H24  H  HCH3  0   0.233  22.4340   7.9694  -5.8726
 X9Y  H25  H  HCH3  0   0.237  21.9524   6.9486  -7.2275
 X9Y  H26  H  HCH3  0   0.263  19.8803   3.5904  -2.8321
 X9Y  H27  H  HCH3  0   0.270  19.3213   4.5075  -4.2285
 X9Y  H28  H  HCH3  0   0.274  20.8015   3.5572  -4.3159
 X9Y  H29  H  HCR6  0   0.242  21.0297   8.2025   6.1638
 X9Y  H30  H  HCR6  0   0.262  18.1945   5.0362   4.2574
 X9Y  H31  H  HNR5  0   0.425  18.4899   4.9057  -1.5535
 X9Y  H33  H  HCH1  0   0.266  24.3988   7.0889   6.4139
 X9Y  H34  H  HCH3  0   0.237  22.9732  13.0178  10.5416
 X9Y  H35  H  HCH3  0   0.238  22.2497  12.9874   8.9290
 X9Y  H36  H  HCH3  0   0.240  21.6417  14.1059  10.1476
 X9Y  H37  H  HCH3  0   0.236  21.6098  12.2023  12.5672
 X9Y  H38  H  HCH3  0   0.239  20.3146  13.2992  12.0967
 X9Y  H39  H  HCH3  0   0.236  19.9690  11.5891  12.3352
 X9Y  N6   N  NH1   0  -0.657  23.2224   8.6195   7.1065
 X9Y  C23  C  C     0   0.481  22.9499   8.0773   8.2946
 X9Y  C14  C  CH1   0  -0.116  22.1401   5.8782  -5.3752

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
 X9Y  C31  C14  single    1.522  0.020  1.522
 X9Y  C30  C14  single    1.522  0.020  1.522
 X9Y  C14  N5   single    1.460  0.020  1.460
 X9Y  N5   N4   aromatic  1.337  0.020  1.337
 X9Y  N5   C13  aromatic  1.343  0.020  1.343
 X9Y  C32  C13  single    1.488  0.020  1.488
 X9Y  N4   C12  aromatic  1.314  0.020  1.314
 X9Y  C13  C11  aromatic  1.390  0.020  1.390
 X9Y  C12  C11  aromatic  1.416  0.020  1.416
 X9Y  C12  C15  single    1.489  0.020  1.489
 X9Y  C11  C10  single    1.443  0.020  1.443
 X9Y  N2   C10  aromatic  1.368  0.020  1.368
 X9Y  N2   C9   aromatic  1.367  0.020  1.367
 X9Y  C10  N3   aromatic  1.312  0.020  1.312
 X9Y  C9   N1   aromatic  1.317  0.020  1.317
 X9Y  C9   C8   aromatic  1.406  0.020  1.406
 X9Y  N3   C8   aromatic  1.367  0.020  1.367
 X9Y  N1   C7   aromatic  1.331  0.020  1.331
 X9Y  C8   C5   aromatic  1.396  0.020  1.396
 X9Y  C7   C6   aromatic  1.394  0.020  1.394
 X9Y  C5   C6   aromatic  1.395  0.020  1.395
 X9Y  C5   C1   single    1.471  0.020  1.471
 X9Y  C21  C19  single    1.531  0.020  1.531
 X9Y  C21  C22  single    1.524  0.020  1.524
 X9Y  C2   C1   aromatic  1.394  0.020  1.394
 X9Y  C2   C16  aromatic  1.389  0.020  1.389
 X9Y  C1   C3   aromatic  1.390  0.020  1.390
 X9Y  C19  C16  single    1.505  0.020  1.505
 X9Y  C16  C17  aromatic  1.401  0.020  1.401
 X9Y  C22  C20  single    1.523  0.020  1.523
 X9Y  C3   C4   aromatic  1.387  0.020  1.387
 X9Y  C17  C4   aromatic  1.390  0.020  1.390
 X9Y  C17  C18  single    1.518  0.020  1.518
 X9Y  C20  C18  single    1.539  0.020  1.539
 X9Y  C18  N6   single    1.448  0.020  1.448
 X9Y  N6   C23  single    1.334  0.020  1.334
 X9Y  C23  O1   double    1.216  0.020  1.216
 X9Y  C23  C24  single    1.496  0.020  1.496
 X9Y  C24  N7   aromatic  1.285  0.020  1.285
 X9Y  C24  O2   aromatic  1.318  0.020  1.318
 X9Y  N7   C25  aromatic  1.368  0.020  1.368
 X9Y  C27  C26  single    1.533  0.020  1.533
 X9Y  O2   N8   aromatic  1.367  0.020  1.367
 X9Y  C25  N8   aromatic  1.299  0.020  1.299
 X9Y  C25  C26  single    1.498  0.020  1.498
 X9Y  C26  C28  single    1.533  0.020  1.533
 X9Y  C26  C29  single    1.527  0.020  1.527
 X9Y  C2   H1   single    0.930  0.020  1.080
 X9Y  C3   H2   single    0.930  0.020  1.080
 X9Y  N6   H3   single    0.860  0.020  1.020
 X9Y  C7   H4   single    0.930  0.020  1.080
 X9Y  C14  H5   single    0.970  0.020  1.090
 X9Y  C15  H6   single    0.970  0.020  1.090
 X9Y  C15  H7   single    0.970  0.020  1.090
 X9Y  C15  H8   single    0.970  0.020  1.090
 X9Y  C19  H9   single    0.970  0.020  1.090
 X9Y  C19  H10  single    0.970  0.020  1.090
 X9Y  C20  H11  single    0.970  0.020  1.090
 X9Y  C20  H12  single    0.970  0.020  1.090
 X9Y  C21  H13  single    0.970  0.020  1.090
 X9Y  C21  H14  single    0.970  0.020  1.090
 X9Y  C22  H15  single    0.970  0.020  1.090
 X9Y  C22  H16  single    0.970  0.020  1.090
 X9Y  C27  H17  single    0.970  0.020  1.090
 X9Y  C27  H18  single    0.970  0.020  1.090
 X9Y  C27  H19  single    0.970  0.020  1.090
 X9Y  C30  H20  single    0.970  0.020  1.090
 X9Y  C30  H21  single    0.970  0.020  1.090
 X9Y  C30  H22  single    0.970  0.020  1.090
 X9Y  C31  H23  single    0.970  0.020  1.090
 X9Y  C31  H24  single    0.970  0.020  1.090
 X9Y  C31  H25  single    0.970  0.020  1.090
 X9Y  C32  H26  single    0.970  0.020  1.090
 X9Y  C32  H27  single    0.970  0.020  1.090
 X9Y  C32  H28  single    0.970  0.020  1.090
 X9Y  C4   H29  single    0.930  0.020  1.080
 X9Y  C6   H30  single    0.930  0.020  1.080
 X9Y  N2   H31  single    0.860  0.020  1.020
 X9Y  C18  H33  single    0.970  0.020  1.090
 X9Y  C28  H34  single    0.970  0.020  1.090
 X9Y  C28  H35  single    0.970  0.020  1.090
 X9Y  C28  H36  single    0.970  0.020  1.090
 X9Y  C29  H37  single    0.970  0.020  1.090
 X9Y  C29  H38  single    0.970  0.020  1.090
 X9Y  C29  H39  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
 X9Y  C5   C1   C3   120.65  3.000
 X9Y  C3   C1   C2   118.25  3.000
 X9Y  C5   C1   C2   121.09  3.000
 X9Y  H1   C2   C16  118.65  3.000
 X9Y  H1   C2   C1   119.25  3.000
 X9Y  C16  C2   C1   122.10  3.000
 X9Y  H2   C3   C4   119.50  3.000
 X9Y  H2   C3   C1   120.23  3.000
 X9Y  C4   C3   C1   120.24  3.000
 X9Y  H4   C7   N1   116.22  3.000
 X9Y  H4   C7   C6   119.33  3.000
 X9Y  N1   C7   C6   124.44  3.000
 X9Y  N3   C8   C5   131.67  3.000
 X9Y  C5   C8   C9   118.23  3.000
 X9Y  N3   C8   C9   110.06  3.000
 X9Y  N2   C9   N1   127.92  3.000
 X9Y  N1   C9   C8   127.27  3.000
 X9Y  N2   C9   C8   104.80  3.000
 X9Y  N3   C10  N2   112.23  3.000
 X9Y  N3   C10  C11  124.13  3.000
 X9Y  N2   C10  C11  123.62  3.000
 X9Y  C13  C11  C12  105.06  3.000
 X9Y  C12  C11  C10  125.89  3.000
 X9Y  C13  C11  C10  129.04  3.000
 X9Y  N4   C12  C15  121.05  3.000
 X9Y  C15  C12  C11  128.87  3.000
 X9Y  N4   C12  C11  110.08  3.000
 X9Y  N5   C13  C32  123.73  3.000
 X9Y  C32  C13  C11  130.55  3.000
 X9Y  N5   C13  C11  105.69  3.000
 X9Y  H8   C15  H7   106.83  3.000
 X9Y  H8   C15  H6   108.29  3.000
 X9Y  H7   C15  H6   108.56  3.000
 X9Y  H8   C15  C12  111.53  3.000
 X9Y  H7   C15  C12  111.35  3.000
 X9Y  H6   C15  C12  110.15  3.000
 X9Y  C17  C16  C19  121.95  3.000
 X9Y  C17  C16  C2   119.05  3.000
 X9Y  C19  C16  C2   118.97  3.000
 X9Y  H10  C19  H9   105.87  3.000
 X9Y  H10  C19  C21  109.11  3.000
 X9Y  H9   C19  C21  109.17  3.000
 X9Y  H10  C19  C16  110.59  3.000
 X9Y  H9   C19  C16  108.42  3.000
 X9Y  C21  C19  C16  113.39  3.000
 X9Y  H12  C20  H11  106.85  3.000
 X9Y  H12  C20  C18  109.37  3.000
 X9Y  H11  C20  C18  107.82  3.000
 X9Y  H12  C20  C22  110.63  3.000
 X9Y  H11  C20  C22  107.70  3.000
 X9Y  C18  C20  C22  114.16  3.000
 X9Y  H14  C21  H13  106.30  3.000
 X9Y  H14  C21  C22  110.26  3.000
 X9Y  H13  C21  C22  108.04  3.000
 X9Y  H14  C21  C19  109.47  3.000
 X9Y  H13  C21  C19  108.47  3.000
 X9Y  C22  C21  C19  113.99  3.000
 X9Y  H16  C22  H15  105.95  3.000
 X9Y  H16  C22  C21  108.84  3.000
 X9Y  H15  C22  C21  108.83  3.000
 X9Y  H16  C22  C20  107.99  3.000
 X9Y  H15  C22  C20  108.52  3.000
 X9Y  C21  C22  C20  116.23  3.000
 X9Y  O2   C24  N7   113.29  3.000
 X9Y  O2   C24  C23  118.72  3.000
 X9Y  N7   C24  C23  127.99  3.000
 X9Y  H19  C27  H18  108.24  3.000
 X9Y  H19  C27  H17  108.02  3.000
 X9Y  H18  C27  H17  107.93  3.000
 X9Y  H19  C27  C26  111.49  3.000
 X9Y  H18  C27  C26  111.64  3.000
 X9Y  H17  C27  C26  109.38  3.000
 X9Y  H22  C30  H21  108.04  3.000
 X9Y  H22  C30  H20  108.47  3.000
 X9Y  H21  C30  H20  107.96  3.000
 X9Y  H22  C30  C14  111.24  3.000
 X9Y  H21  C30  C14  109.70  3.000
 X9Y  H20  C30  C14  111.32  3.000
 X9Y  H25  C31  H24  108.04  3.000
 X9Y  H25  C31  H23  108.01  3.000
 X9Y  H24  C31  H23  108.59  3.000
 X9Y  H25  C31  C14  109.50  3.000
 X9Y  H24  C31  C14  111.26  3.000
 X9Y  H23  C31  C14  111.32  3.000
 X9Y  H28  C32  H27  107.72  3.000
 X9Y  H28  C32  H26  106.71  3.000
 X9Y  H27  C32  H26  107.87  3.000
 X9Y  H28  C32  C13  111.82  3.000
 X9Y  H27  C32  C13  111.88  3.000
 X9Y  H26  C32  C13  110.61  3.000
 X9Y  H29  C4   C17  120.24  3.000
 X9Y  H29  C4   C3   118.39  3.000
 X9Y  C17  C4   C3   121.37  3.000
 X9Y  C6   C5   C8   115.10  3.000
 X9Y  C6   C5   C1   122.58  3.000
 X9Y  C8   C5   C1   122.29  3.000
 X9Y  H30  C6   C5   120.11  3.000
 X9Y  H30  C6   C7   118.77  3.000
 X9Y  C5   C6   C7   121.11  3.000
 X9Y  C9   N1   C7   113.85  3.000
 X9Y  H31  N2   C10  126.77  3.000
 X9Y  H31  N2   C9   125.35  3.000
 X9Y  C10  N2   C9   107.33  3.000
 X9Y  C10  N3   C8   105.59  3.000
 X9Y  N5   N4   C12  106.40  3.000
 X9Y  N4   N5   C14  118.99  3.000
 X9Y  N4   N5   C13  112.77  3.000
 X9Y  C14  N5   C13  128.24  3.000
 X9Y  C18  C17  C4   121.43  3.000
 X9Y  C18  C17  C16  119.57  3.000
 X9Y  C4   C17  C16  118.97  3.000
 X9Y  H33  C18  C17  108.87  3.000
 X9Y  H33  C18  C20  108.36  3.000
 X9Y  C17  C18  C20  111.90  3.000
 X9Y  H33  C18  N6   106.71  3.000
 X9Y  C20  C18  N6   108.79  3.000
 X9Y  C17  C18  N6   112.01  3.000
 X9Y  C25  N7   C24  102.66  3.000
 X9Y  C26  C25  N8   124.48  3.000
 X9Y  C26  C25  N7   122.72  3.000
 X9Y  N8   C25  N7   112.80  3.000
 X9Y  O2   N8   C25  104.61  3.000
 X9Y  N8   O2   C24  106.64  3.000
 X9Y  C29  C26  C28  109.80  3.000
 X9Y  C29  C26  C25  110.80  3.000
 X9Y  C28  C26  C25  108.54  3.000
 X9Y  C29  C26  C27  109.96  3.000
 X9Y  C28  C26  C27  109.59  3.000
 X9Y  C25  C26  C27  108.12  3.000
 X9Y  H36  C28  H35  107.82  3.000
 X9Y  H36  C28  H34  107.90  3.000
 X9Y  H35  C28  H34  108.29  3.000
 X9Y  H36  C28  C26  109.44  3.000
 X9Y  H35  C28  C26  111.75  3.000
 X9Y  H34  C28  C26  111.49  3.000
 X9Y  H39  C29  H38  107.68  3.000
 X9Y  H39  C29  H37  108.23  3.000
 X9Y  H38  C29  H37  107.71  3.000
 X9Y  H39  C29  C26  112.03  3.000
 X9Y  H38  C29  C26  109.25  3.000
 X9Y  H37  C29  C26  111.77  3.000
 X9Y  H3   N6   C23  118.22  3.000
 X9Y  H3   N6   C18  118.39  3.000
 X9Y  C23  N6   C18  123.33  3.000
 X9Y  O1   C23  C24  120.86  3.000
 X9Y  C24  C23  N6   112.43  3.000
 X9Y  O1   C23  N6   126.71  3.000
 X9Y  H5   C14  N5   106.05  3.000
 X9Y  H5   C14  C31  108.36  3.000
 X9Y  N5   C14  C31  110.55  3.000
 X9Y  H5   C14  C30  108.67  3.000
 X9Y  N5   C14  C30  110.67  3.000
 X9Y  C31  C14  C30  112.29  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
 X9Y  CONST_01  C9   C8   C5   C1    180.00   0.0  0
 X9Y  CONST_02  N3   C8   C5   C1      0.00   0.0  0
 X9Y  CONST_03  C7   C6   C5   C1    180.00   0.0  0
 X9Y  CONST_04  C17  C4   C3   C1      0.00   0.0  0
 X9Y  CONST_07  C4   C3   C1   C2      0.00   0.0  0
 X9Y  CONST_10  C16  C2   C1   C3      0.00   0.0  0
 X9Y  CONST_11  N2   C9   N1   C7    180.00   0.0  0
 X9Y  CONST_12  C8   C9   N1   C7      0.00   0.0  0
 X9Y  CONST_13  C8   C5   C6   C7      0.00   0.0  0
 X9Y  CONST_14  C10  N2   C9   C8      0.00   0.0  0
 X9Y  CONST_15  C11  C10  N3   C8    180.00   0.0  0
 X9Y  CONST_16  N2   C10  N3   C8      0.00   0.0  0
 X9Y  CONST_17  C11  C10  N2   C9    180.00   0.0  0
 X9Y  CONST_18  N3   C10  N2   C9      0.00   0.0  0
 X9Y  CONST_19  C6   C7   N1   C9      0.00   0.0  0
 X9Y  CONST_20  C10  N3   C8   C9      0.00   0.0  0
 X9Y  CONST_21  C6   C5   C8   C9      0.00   0.0  0
 X9Y  CONST_22  N5   C13  C11  C10   180.00   0.0  0
 X9Y  CONST_23  N4   C12  C11  C10   180.00   0.0  0
 X9Y  CONST_24  N1   C9   N2   C10   180.00   0.0  0
 X9Y  CONST_25  C5   C8   N3   C10   180.00   0.0  0
 X9Y  CONST_26  N4   N5   C13  C11     0.00   0.0  0
 X9Y  CONST_27  N5   N4   C12  C11     0.00   0.0  0
 X9Y  CONST_28  C13  N5   N4   C12     0.00   0.0  0
 X9Y  CONST_29  N5   C13  C11  C12     0.00   0.0  0
 X9Y  CONST_32  N4   C12  C11  C13     0.00   0.0  0
 X9Y  CONST_35  C5   C1   C2   C16   180.00   0.0  0
 X9Y  CONST_36  N8   C25  N7   C24     0.00   0.0  0
 X9Y  CONST_37  C25  N8   O2   C24     0.00   0.0  0
 X9Y  CONST_38  C5   C1   C3   C4    180.00   0.0  0
 X9Y  CONST_39  N2   C9   C8   C5    180.00   0.0  0
 X9Y  CONST_40  N1   C9   C8   C5      0.00   0.0  0
 X9Y  CONST_41  N1   C7   C6   C5      0.00   0.0  0
 X9Y  CONST_42  N3   C8   C5   C6    180.00   0.0  0
 X9Y  CONST_43  N3   C8   C9   N1    180.00   0.0  0
 X9Y  CONST_44  N3   C8   C9   N2      0.00   0.0  0
 X9Y  CONST_45  N8   O2   C24  N7      0.00   0.0  0
 X9Y  CONST_46  O2   N8   C25  N7      0.00   0.0  0
 X9Y  CONST_47  O2   C24  N7   C25     0.00   0.0  0
 X9Y  CONST_48  C32  C13  C11  C10     0.00   0.0  0
 X9Y  CONST_49  C15  C12  C11  C10     0.00   0.0  0
 X9Y  CONST_50  C14  N5   C13  C11   180.00   0.0  0
 X9Y  CONST_51  C14  N5   N4   C12   180.00   0.0  0
 X9Y  CONST_52  C32  C13  C11  C12   180.00   0.0  0
 X9Y  CONST_53  C15  C12  C11  C13   180.00   0.0  0
 X9Y  CONST_54  N5   N4   C12  C15   180.00   0.0  0
 X9Y  CONST_55  C26  C25  N7   C24   180.00   0.0  0
 X9Y  CONST_56  N4   N5   C13  C32   180.00   0.0  0
 X9Y  CONST_57  C25  N7   C24  C23   180.00   0.0  0
 X9Y  CONST_58  N8   O2   C24  C23   180.00   0.0  0
 X9Y  CONST_59  C26  C25  N8   O2    180.00   0.0  0
 X9Y  CONST_60  H30  C6   C5   C1      0.00   0.0  0
 X9Y  CONST_61  H29  C4   C3   C1    180.00   0.0  0
 X9Y  CONST_62  H2   C3   C1   C2    180.00   0.0  0
 X9Y  CONST_63  H1   C2   C1   C3    180.00   0.0  0
 X9Y  CONST_64  H31  N2   C9   C8    180.00   0.0  0
 X9Y  CONST_65  H4   C7   N1   C9    180.00   0.0  0
 X9Y  CONST_66  C18  N6   C23  C24   180.00   0.0  0
 X9Y  CONST_67  O1   C23  N6   C18     0.00   0.0  0
 X9Y  CONST_68  H3   N6   C23  C24     0.00   0.0  0
 X9Y  Var_01    N7   C24  C23  N6      8.09  30.0  2
 X9Y  Var_02    C31  C14  N5   C13   119.65  30.0  3
 X9Y  Var_03    N7   C25  C26  C27    64.46  30.0  3
 X9Y  Var_04    H26  C32  C13  C11   -18.74  30.0  2
 X9Y  Var_05    H6   C15  C12  C11  -171.78  30.0  2
 X9Y  Var_06    H23  C31  C14  N5    -56.24  30.0  3
 X9Y  Var_07    H20  C30  C14  N5     57.24  30.0  3
 X9Y  Var_08    H17  C27  C26  C25  -178.48  30.0  3
 X9Y  Var_09    H34  C28  C26  C25   -61.04  30.0  3
 X9Y  Var_10    H37  C29  C26  C25    60.52  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
 X9Y  chir_01  C18  C17  C20  N6  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
 X9Y  plan-1  C24  0.020
 X9Y  plan-1  N7   0.020
 X9Y  plan-1  C25  0.020
 X9Y  plan-1  N8   0.020
 X9Y  plan-1  O2   0.020
 X9Y  plan-1  C26  0.020
 X9Y  plan-1  C23  0.020
 X9Y  plan-2  C10  0.020
 X9Y  plan-2  C11  0.020
 X9Y  plan-2  C12  0.020
 X9Y  plan-2  C13  0.020
 X9Y  plan-2  C15  0.020
 X9Y  plan-2  C32  0.020
 X9Y  plan-2  N4   0.020
 X9Y  plan-2  N5   0.020
 X9Y  plan-2  C14  0.020
 X9Y  plan-3  C1   0.020
 X9Y  plan-3  C2   0.020
 X9Y  plan-3  C3   0.020
 X9Y  plan-3  C16  0.020
 X9Y  plan-3  C19  0.020
 X9Y  plan-3  C4   0.020
 X9Y  plan-3  C5   0.020
 X9Y  plan-3  C17  0.020
 X9Y  plan-3  C18  0.020
 X9Y  plan-3  H1   0.020
 X9Y  plan-3  H2   0.020
 X9Y  plan-3  H29  0.020
 X9Y  plan-4  C1   0.020
 X9Y  plan-4  C7   0.020
 X9Y  plan-4  C8   0.020
 X9Y  plan-4  C9   0.020
 X9Y  plan-4  C10  0.020
 X9Y  plan-4  C11  0.020
 X9Y  plan-4  C5   0.020
 X9Y  plan-4  C6   0.020
 X9Y  plan-4  N1   0.020
 X9Y  plan-4  N2   0.020
 X9Y  plan-4  N3   0.020
 X9Y  plan-4  H4   0.020
 X9Y  plan-4  H30  0.020
 X9Y  plan-4  H31  0.020
 X9Y  plan-5  C24  0.020
 X9Y  plan-5  C18  0.020
 X9Y  plan-5  O1   0.020
 X9Y  plan-5  H3   0.020
 X9Y  plan-5  N6   0.020
 X9Y  plan-5  C23  0.020

