# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:11:10 2022
#   Inital geometry file: a 244 line input string
#   Ligand name: (2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-{[(10S,13S)-10-[(1S)-1-methylpropyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}pentanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 PI8  PI8  '(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-{[(10S,13S)-10-[(1S)-1-methylpropyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}pentanamide (non-preferred name)'  ligand  105  51  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PI8
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
 PI8  N1    N  NH1   0  -0.640   0.0657  -0.1591  -4.9596
 PI8  C2    C  CR15  0  -0.135   0.6286  -0.1677  -6.2806
 PI8  C1    C  CR15  0  -0.000  -0.3220  -0.7321  -7.3703
 PI8  O1    O  OH1   0  -0.667  -1.0550  -1.8313  -6.8847
 PI8  C9    C  CH2   0  -0.509   0.6388  -1.2393  -8.4494
 PI8  C3    C  CR56  0   0.105   1.8502  -1.0375  -6.4194
 PI8  C8    C  CR56  0   0.093   1.8587  -1.6443  -7.6702
 PI8  C4    C  CR16  0  -0.320   2.8733  -1.2521  -5.5126
 PI8  C7    C  CR16  0  -0.335   2.9045  -2.4759  -8.0354
 PI8  C5    C  CR16  0  -0.262   3.9222  -2.0917  -5.8761
 PI8  C6    C  CR16  0  -0.257   3.9375  -2.6967  -7.1284
 PI8  C11   C  CH1   0  -0.391  -0.9751   0.7131  -2.9547
 PI8  C12   C  CH2   0  -0.487  -2.4634   1.0936  -3.0608
 PI8  C13   C  CR6   0   0.106  -3.1423   0.3631  -4.1874
 PI8  C18   C  CR16  0  -0.306  -3.5051  -0.9752  -4.0383
 PI8  C14   C  CR16  0  -0.292  -3.3724   0.9799  -5.4151
 PI8  C17   C  CR16  0  -0.256  -4.0790  -1.6812  -5.0870
 PI8  C15   C  CR16  0  -0.245  -3.9442   0.2781  -6.4694
 PI8  C16   C  CR16  0  -0.292  -4.2978  -1.0560  -6.3103
 PI8  C10   C  C     0   0.586  -0.3268   0.9512  -4.3076
 PI8  O2    O  O     0  -0.493  -0.1961   2.0784  -4.7626
 PI8  C19   C  CH2   0  -0.433  -0.1999   1.4806  -1.8812
 PI8  O3    O  OH1   0  -0.655  -1.8440   1.8937  -0.1181
 PI8  C20   C  CH1   0   0.029  -0.6510   1.2160  -0.4452
 PI8  C21   C  CH2   0  -0.311   0.4915   1.5652   0.5126
 PI8  N2    N  NH1   0  -0.602   0.0581   1.5360   1.8843
 PI8  C22   C  CH1   0  -0.209   0.8514   2.1819   2.9011
 PI8  C23   C  CH2   0  -0.482  -0.0146   3.0739   3.8048
 PI8  C24   C  C     0   0.114  -1.0731   2.3372   4.5774
 PI8  C25   C  C1    0  -0.303  -2.2167   1.8436   3.9517
 PI8  C26   C  C1    0  -0.318  -3.1780   1.1369   4.6632
 PI8  C29   C  C1    0  -0.284  -0.9438   2.1346   5.9500
 PI8  C28   C  C1    0  -0.319  -1.9049   1.4488   6.6738
 PI8  C27   C  C     0   0.335  -3.0216   0.9294   6.0270
 PI8  O6    O  O2    0  -0.507  -3.9767   0.2477   6.7202
 PI8  C30   C  C     0   0.566   1.7191   1.2221   3.7223
 PI8  O4    O  O     0  -0.468   1.9203   1.3700   4.9154
 PI8  N3    N  NH1   0  -0.666   2.2653   0.2015   3.0316
 PI8  C31   C  CH1   0  -0.179   3.1047  -0.8026   3.6546
 PI8  C32   C  CH1   0  -0.229   4.4731  -0.3119   4.1596
 PI8  C33   C  CH3   0  -0.678   5.4129  -1.5096   4.2953
 PI8  C34   C  CH2   0  -0.413   5.0719   0.7407   3.2226
 PI8  C35   C  CH3   0  -0.670   6.4207   1.2720   3.6921
 PI8  C36   C  C     0   0.561   2.2891  -1.5460   4.7351
 PI8  O5    O  O     0  -0.490   2.6987  -1.7337   5.8691
 PI8  N4    N  NH1   0  -0.629   1.1140  -2.0124   4.2832
 PI8  C37   C  CH2   0  -0.270   0.1471  -2.7464   5.0668
 PI8  C38   C  CH2   0  -0.429  -1.1390  -1.9627   5.3047
 PI8  C39   C  CH2   0  -0.449  -2.1840  -2.8139   6.0147
 PI8  C40   C  CH2   0  -0.470  -3.5421  -2.1377   6.1928
 PI8  C41   C  CH2   0  -0.196  -3.5706  -1.0171   7.2435
 PI8  HN11  H  HNH1  0   0.397  -0.0799  -1.0512  -4.5138
 PI8  H21   H  HCR5  0   0.281   0.8829   0.8634  -6.5402
 PI8  H11   H  HCR5  0   0.230  -0.9890   0.0486  -7.7510
 PI8  HO11  H  HOH1  0   0.456  -1.7964  -1.5006  -6.3668
 PI8  H91   H  HCH2  0   0.260   0.2021  -2.0451  -9.0415
 PI8  H92   H  HCH2  0   0.262   0.8784  -0.4273  -9.1422
 PI8  H41   H  HCR6  0   0.245   2.8592  -0.7829  -4.5360
 PI8  H71   H  HCR6  0   0.249   2.9190  -2.9573  -9.0060
 PI8  H51   H  HCR6  0   0.254   4.7282  -2.2785  -5.1781
 PI8  H61   H  HCR6  0   0.253   4.7577  -3.3502  -7.3975
 PI8  H111  H  HCH1  0   0.252  -0.9184  -0.3535  -2.7095
 PI8  H121  H  HCH2  0   0.267  -2.9562   0.8549  -2.1190
 PI8  H122  H  HCH2  0   0.244  -2.5529   2.1727  -3.2010
 PI8  H181  H  HCR6  0   0.251  -3.3330  -1.4714  -3.0897
 PI8  H141  H  HCR6  0   0.251  -3.0921   2.0171  -5.5527
 PI8  H171  H  HCR6  0   0.259  -4.3542  -2.7191  -4.9504
 PI8  H151  H  HCR6  0   0.259  -4.1122   0.7731  -7.4172
 PI8  H161  H  HCR6  0   0.260  -4.7424  -1.6034  -7.1311
 PI8  H191  H  HCH2  0   0.238  -0.2457   2.5559  -2.0763
 PI8  H192  H  HCH2  0   0.240   0.8547   1.1971  -1.9681
 PI8  H201  H  HCH1  0   0.223  -0.8740   0.1474  -0.3345
 PI8  H211  H  HCH2  0   0.235   0.8467   2.5781   0.2907
 PI8  H212  H  HCH2  0   0.205   1.3332   0.8936   0.2737
 PI8  HN21  H  HNH1  0   0.350  -0.3139   0.6407   2.1661
 PI8  H221  H  HCH1  0   0.279   1.5559   2.8531   2.3939
 PI8  H231  H  HCH2  0   0.242   0.6274   3.6300   4.4886
 PI8  H232  H  HCH2  0   0.247  -0.4812   3.8091   3.1455
 PI8  H251  H  H     0   0.248  -2.3513   1.9996   2.8885
 PI8  H261  H  H     0   0.251  -4.0546   0.7489   4.1585
 PI8  H291  H  H     0   0.240  -0.0777   2.5271   6.4664
 PI8  H281  H  H     0   0.258  -1.7826   1.3156   7.7423
 PI8  HN31  H  HNH1  0   0.408   2.1417   0.1534   2.0344
 PI8  H311  H  HCH1  0   0.284   3.2942  -1.5357   2.8630
 PI8  H321  H  HCH1  0   0.226   4.3439   0.1453   5.1438
 PI8  H331  H  HCH3  0   0.214   5.6674  -1.9126   3.3112
 PI8  H332  H  HCH3  0   0.235   6.3445  -1.2299   4.7862
 PI8  H333  H  HCH3  0   0.238   4.9714  -2.3122   4.8829
 PI8  H341  H  HCH2  0   0.227   4.3872   1.5855   3.1309
 PI8  H342  H  HCH2  0   0.209   5.1751   0.3204   2.2158
 PI8  H351  H  HCH3  0   0.230   6.7485   2.1017   3.0647
 PI8  H352  H  HCH3  0   0.216   6.3617   1.6402   4.7186
 PI8  H353  H  HCH3  0   0.222   7.2031   0.5142   3.6586
 PI8  H41N  H  HNH1  0   0.391   0.8529  -1.7949   3.3347
 PI8  H371  H  HCH2  0   0.241   0.6079  -3.0196   6.0152
 PI8  H372  H  HCH2  0   0.234  -0.0848  -3.6810   4.5475
 PI8  H381  H  HCH2  0   0.216  -1.5388  -1.6187   4.3448
 PI8  H382  H  HCH2  0   0.238  -0.9071  -1.0595   5.8738
 PI8  H391  H  HCH2  0   0.222  -1.8008  -3.1291   6.9913
 PI8  H392  H  HCH2  0   0.225  -2.3327  -3.7354   5.4433
 PI8  H401  H  HCH2  0   0.244  -4.2729  -2.8996   6.4730
 PI8  H402  H  HCH2  0   0.238  -3.8804  -1.7466   5.2289
 PI8  H411  H  HCH2  0   0.220  -2.5942  -0.9256   7.7330
 PI8  H412  H  HCH2  0   0.240  -4.2950  -1.2464   8.0249
 PI8  HO31  H  HOH1  0   0.444  -1.6187   2.7830   0.1735

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
 PI8  N1   C2    single    1.436  0.020  1.436
 PI8  N1   C10   single    1.346  0.020  1.346
 PI8  N1   HN11  single    0.860  0.020  1.020
 PI8  C2   C1    single    1.552  0.020  1.552
 PI8  C2   C3    single    1.506  0.020  1.506
 PI8  C2   H21   single    0.970  0.020  1.090
 PI8  C1   O1    single    1.408  0.020  1.408
 PI8  C1   C9    single    1.531  0.020  1.531
 PI8  C1   H11   single    0.970  0.020  1.090
 PI8  O1   HO11  single    0.850  0.020  0.980
 PI8  C9   C8    single    1.503  0.020  1.503
 PI8  C9   H91   single    0.970  0.020  1.090
 PI8  C9   H92   single    0.970  0.020  1.090
 PI8  C3   C8    aromatic  1.390  0.020  1.390
 PI8  C3   C4    aromatic  1.384  0.020  1.384
 PI8  C8   C7    aromatic  1.385  0.020  1.385
 PI8  C4   C5    aromatic  1.392  0.020  1.392
 PI8  C4   H41   single    0.930  0.020  1.080
 PI8  C7   C6    aromatic  1.392  0.020  1.392
 PI8  C7   H71   single    0.930  0.020  1.080
 PI8  C5   C6    aromatic  1.391  0.020  1.391
 PI8  C5   H51   single    0.930  0.020  1.080
 PI8  C6   H61   single    0.930  0.020  1.080
 PI8  C11  C12   single    1.540  0.020  1.540
 PI8  C11  C10   single    1.519  0.020  1.519
 PI8  C11  C19   single    1.531  0.020  1.531
 PI8  C11  H111  single    0.970  0.020  1.090
 PI8  C12  C13   single    1.505  0.020  1.505
 PI8  C12  H121  single    0.970  0.020  1.090
 PI8  C12  H122  single    0.970  0.020  1.090
 PI8  C13  C18   aromatic  1.395  0.020  1.395
 PI8  C13  C14   aromatic  1.393  0.020  1.393
 PI8  C18  C17   aromatic  1.388  0.020  1.388
 PI8  C18  H181  single    0.930  0.020  1.080
 PI8  C14  C15   aromatic  1.390  0.020  1.390
 PI8  C14  H141  single    0.930  0.020  1.080
 PI8  C17  C16   aromatic  1.391  0.020  1.391
 PI8  C17  H171  single    0.930  0.020  1.080
 PI8  C15  C16   aromatic  1.389  0.020  1.389
 PI8  C15  H151  single    0.930  0.020  1.080
 PI8  C16  H161  single    0.930  0.020  1.080
 PI8  C10  O2    double    1.223  0.020  1.223
 PI8  C19  C20   single    1.528  0.020  1.528
 PI8  C19  H191  single    0.970  0.020  1.090
 PI8  C19  H192  single    0.970  0.020  1.090
 PI8  O3   C20   single    1.410  0.020  1.410
 PI8  O3   HO31  single    0.850  0.020  0.980
 PI8  C20  C21   single    1.531  0.020  1.531
 PI8  C20  H201  single    0.970  0.020  1.090
 PI8  C21  N2    single    1.439  0.020  1.439
 PI8  C21  H211  single    0.970  0.020  1.090
 PI8  C21  H212  single    0.970  0.020  1.090
 PI8  N2   C22   single    1.442  0.020  1.442
 PI8  N2   HN21  single    0.890  0.020  1.040
 PI8  C22  C23   single    1.537  0.020  1.537
 PI8  C22  C30   single    1.532  0.020  1.532
 PI8  C22  H221  single    0.970  0.020  1.090
 PI8  C23  C24   single    1.503  0.020  1.503
 PI8  C23  H231  single    0.970  0.020  1.090
 PI8  C23  H232  single    0.970  0.020  1.090
 PI8  C24  C25   aromatic  1.394  0.020  1.394
 PI8  C24  C29   aromatic  1.393  0.020  1.393
 PI8  C25  C26   aromatic  1.389  0.020  1.389
 PI8  C25  H251  single    0.930  0.020  1.080
 PI8  C26  C27   aromatic  1.388  0.020  1.388
 PI8  C26  H261  single    0.930  0.020  1.080
 PI8  C29  C28   aromatic  1.385  0.020  1.385
 PI8  C29  H291  single    0.930  0.020  1.080
 PI8  C28  C27   aromatic  1.391  0.020  1.391
 PI8  C28  H281  single    0.930  0.020  1.080
 PI8  C27  O6    single    1.363  0.020  1.363
 PI8  O6   C41   single    1.428  0.020  1.428
 PI8  C30  O4    double    1.219  0.020  1.219
 PI8  C30  N3    single    1.348  0.020  1.348
 PI8  N3   C31   single    1.449  0.020  1.449
 PI8  N3   HN31  single    0.860  0.020  1.020
 PI8  C31  C32   single    1.539  0.020  1.539
 PI8  C31  C36   single    1.544  0.020  1.544
 PI8  C31  H311  single    0.970  0.020  1.090
 PI8  C32  C33   single    1.529  0.020  1.529
 PI8  C32  C34   single    1.531  0.020  1.531
 PI8  C32  H321  single    0.970  0.020  1.090
 PI8  C33  H331  single    0.970  0.020  1.090
 PI8  C33  H332  single    0.970  0.020  1.090
 PI8  C33  H333  single    0.970  0.020  1.090
 PI8  C34  C35   single    1.524  0.020  1.524
 PI8  C34  H341  single    0.970  0.020  1.090
 PI8  C34  H342  single    0.970  0.020  1.090
 PI8  C35  H351  single    0.970  0.020  1.090
 PI8  C35  H352  single    0.970  0.020  1.090
 PI8  C35  H353  single    0.970  0.020  1.090
 PI8  C36  O5    double    1.220  0.020  1.220
 PI8  C36  N4    single    1.343  0.020  1.343
 PI8  N4   C37   single    1.445  0.020  1.445
 PI8  N4   H41N  single    0.860  0.020  1.020
 PI8  C37  C38   single    1.525  0.020  1.525
 PI8  C37  H371  single    0.970  0.020  1.090
 PI8  C37  H372  single    0.970  0.020  1.090
 PI8  C38  C39   single    1.523  0.020  1.523
 PI8  C38  H381  single    0.970  0.020  1.090
 PI8  C38  H382  single    0.970  0.020  1.090
 PI8  C39  C40   single    1.528  0.020  1.528
 PI8  C39  H391  single    0.970  0.020  1.090
 PI8  C39  H392  single    0.970  0.020  1.090
 PI8  C40  C41   single    1.536  0.020  1.536
 PI8  C40  H401  single    0.970  0.020  1.090
 PI8  C40  H402  single    0.970  0.020  1.090
 PI8  C41  H411  single    0.970  0.020  1.090
 PI8  C41  H412  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
 PI8  HN11  N1   C10   118.28  3.000
 PI8  HN11  N1   C2    117.28  3.000
 PI8  C10   N1   C2    124.39  3.000
 PI8  H21   C2   C3    109.53  3.000
 PI8  H21   C2   C1    108.58  3.000
 PI8  C3    C2   C1    102.83  3.000
 PI8  H21   C2   N1    107.70  3.000
 PI8  C3    C2   N1    113.97  3.000
 PI8  C1    C2   N1    114.07  3.000
 PI8  H11   C1   C9    111.92  3.000
 PI8  H11   C1   O1    111.07  3.000
 PI8  C9    C1   O1    108.13  3.000
 PI8  H11   C1   C2    110.97  3.000
 PI8  C9    C1   C2    103.35  3.000
 PI8  O1    C1   C2    111.14  3.000
 PI8  HO11  O1   C1    108.56  3.000
 PI8  H92   C9   H91   106.99  3.000
 PI8  H92   C9   C8    110.52  3.000
 PI8  H91   C9   C8    114.03  3.000
 PI8  H92   C9   C1    109.74  3.000
 PI8  H91   C9   C1    112.08  3.000
 PI8  C8    C9   C1    103.48  3.000
 PI8  C4    C3   C8    121.15  3.000
 PI8  C4    C3   C2    128.97  3.000
 PI8  C8    C3   C2    109.88  3.000
 PI8  C7    C8   C3    120.26  3.000
 PI8  C7    C8   C9    129.62  3.000
 PI8  C3    C8   C9    110.11  3.000
 PI8  H41   C4   C5    120.42  3.000
 PI8  H41   C4   C3    120.92  3.000
 PI8  C5    C4   C3    118.66  3.000
 PI8  H71   C7   C6    120.21  3.000
 PI8  H71   C7   C8    120.87  3.000
 PI8  C6    C7   C8    118.92  3.000
 PI8  H51   C5   C6    119.82  3.000
 PI8  H51   C5   C4    119.79  3.000
 PI8  C6    C5   C4    120.39  3.000
 PI8  H61   C6   C5    119.65  3.000
 PI8  H61   C6   C7    119.73  3.000
 PI8  C5    C6   C7    120.62  3.000
 PI8  H111  C11  C19   107.75  3.000
 PI8  H111  C11  C10   109.26  3.000
 PI8  C19   C11  C10   109.26  3.000
 PI8  H111  C11  C12   107.81  3.000
 PI8  C19   C11  C12   114.46  3.000
 PI8  C10   C11  C12   108.21  3.000
 PI8  H122  C12  H121  106.88  3.000
 PI8  H122  C12  C13   110.29  3.000
 PI8  H121  C12  C13   109.68  3.000
 PI8  H122  C12  C11   109.41  3.000
 PI8  H121  C12  C11   108.88  3.000
 PI8  C13   C12  C11   111.58  3.000
 PI8  C14   C13  C18   118.43  3.000
 PI8  C14   C13  C12   121.30  3.000
 PI8  C18   C13  C12   120.22  3.000
 PI8  H181  C18  C17   119.59  3.000
 PI8  H181  C18  C13   119.43  3.000
 PI8  C17   C18  C13   120.98  3.000
 PI8  H141  C14  C15   119.58  3.000
 PI8  H141  C14  C13   119.55  3.000
 PI8  C15   C14  C13   120.87  3.000
 PI8  H171  C17  C16   120.13  3.000
 PI8  H171  C17  C18   119.82  3.000
 PI8  C16   C17  C18   120.05  3.000
 PI8  H151  C15  C16   120.00  3.000
 PI8  H151  C15  C14   119.82  3.000
 PI8  C16   C15  C14   120.19  3.000
 PI8  H161  C16  C15   120.23  3.000
 PI8  H161  C16  C17   120.28  3.000
 PI8  C15   C16  C17   119.49  3.000
 PI8  O2    C10  C11   121.44  3.000
 PI8  O2    C10  N1    123.30  3.000
 PI8  C11   C10  N1    115.25  3.000
 PI8  H192  C19  H191  106.29  3.000
 PI8  H192  C19  C20   108.29  3.000
 PI8  H191  C19  C20   108.99  3.000
 PI8  H192  C19  C11   107.59  3.000
 PI8  H191  C19  C11   110.29  3.000
 PI8  C20   C19  C11   115.01  3.000
 PI8  HO31  O3   C20   108.43  3.000
 PI8  H201  C20  C21   108.10  3.000
 PI8  H201  C20  O3    105.82  3.000
 PI8  C21   C20  O3    112.12  3.000
 PI8  H201  C20  C19   108.87  3.000
 PI8  C21   C20  C19   109.15  3.000
 PI8  O3    C20  C19   112.60  3.000
 PI8  H212  C21  H211  105.76  3.000
 PI8  H212  C21  N2    115.09  3.000
 PI8  H211  C21  N2    108.02  3.000
 PI8  H212  C21  C20   107.16  3.000
 PI8  H211  C21  C20   109.02  3.000
 PI8  N2    C21  C20   111.53  3.000
 PI8  HN21  N2   C22   113.77  3.000
 PI8  HN21  N2   C21   113.27  3.000
 PI8  C22   N2   C21   119.82  3.000
 PI8  H221  C22  C30   105.51  3.000
 PI8  H221  C22  C23   106.17  3.000
 PI8  C30   C22  C23   111.56  3.000
 PI8  H221  C22  N2    107.53  3.000
 PI8  C30   C22  N2    114.12  3.000
 PI8  C23   C22  N2    111.37  3.000
 PI8  H232  C23  H231  106.67  3.000
 PI8  H232  C23  C24   109.84  3.000
 PI8  H231  C23  C24   110.01  3.000
 PI8  H232  C23  C22   106.04  3.000
 PI8  H231  C23  C22   109.45  3.000
 PI8  C24   C23  C22   114.49  3.000
 PI8  C29   C24  C25   117.82  3.000
 PI8  C29   C24  C23   120.81  3.000
 PI8  C25   C24  C23   121.36  3.000
 PI8  H251  C25  C26   119.35  3.000
 PI8  H251  C25  C24   119.45  3.000
 PI8  C26   C25  C24   121.20  3.000
 PI8  H261  C26  C27   119.69  3.000
 PI8  H261  C26  C25   120.23  3.000
 PI8  C27   C26  C25   120.07  3.000
 PI8  H291  C29  C28   119.06  3.000
 PI8  H291  C29  C24   119.44  3.000
 PI8  C28   C29  C24   121.50  3.000
 PI8  H281  C28  C27   120.21  3.000
 PI8  H281  C28  C29   119.86  3.000
 PI8  C27   C28  C29   119.93  3.000
 PI8  O6    C27  C28   120.85  3.000
 PI8  O6    C27  C26   119.70  3.000
 PI8  C28   C27  C26   119.43  3.000
 PI8  C41   O6   C27   115.48  3.000
 PI8  N3    C30  O4    121.77  3.000
 PI8  N3    C30  C22   115.41  3.000
 PI8  O4    C30  C22   122.82  3.000
 PI8  HN31  N3   C31   117.66  3.000
 PI8  HN31  N3   C30   119.62  3.000
 PI8  C31   N3   C30   122.61  3.000
 PI8  H311  C31  C36   105.95  3.000
 PI8  H311  C31  C32   107.26  3.000
 PI8  C36   C31  C32   113.17  3.000
 PI8  H311  C31  N3    104.66  3.000
 PI8  C36   C31  N3    109.17  3.000
 PI8  C32   C31  N3    115.79  3.000
 PI8  H321  C32  C34   108.05  3.000
 PI8  H321  C32  C33   108.70  3.000
 PI8  C34   C32  C33   110.64  3.000
 PI8  H321  C32  C31   108.89  3.000
 PI8  C34   C32  C31   111.48  3.000
 PI8  C33   C32  C31   109.02  3.000
 PI8  H333  C33  H332  107.03  3.000
 PI8  H333  C33  H331  107.98  3.000
 PI8  H332  C33  H331  107.53  3.000
 PI8  H333  C33  C32   112.11  3.000
 PI8  H332  C33  C32   111.38  3.000
 PI8  H331  C33  C32   110.61  3.000
 PI8  H342  C34  H341  106.18  3.000
 PI8  H342  C34  C35   109.48  3.000
 PI8  H341  C34  C35   108.14  3.000
 PI8  H342  C34  C32   109.60  3.000
 PI8  H341  C34  C32   109.77  3.000
 PI8  C35   C34  C32   113.41  3.000
 PI8  H353  C35  H352  107.58  3.000
 PI8  H353  C35  H351  107.19  3.000
 PI8  H352  C35  H351  107.49  3.000
 PI8  H353  C35  C34   112.55  3.000
 PI8  H352  C35  C34   111.06  3.000
 PI8  H351  C35  C34   110.74  3.000
 PI8  N4    C36  O5    123.58  3.000
 PI8  N4    C36  C31   113.20  3.000
 PI8  O5    C36  C31   123.16  3.000
 PI8  H41N  N4   C37   116.54  3.000
 PI8  H41N  N4   C36   117.95  3.000
 PI8  C37   N4   C36   125.43  3.000
 PI8  H372  C37  H371  106.78  3.000
 PI8  H372  C37  C38   109.53  3.000
 PI8  H371  C37  C38   110.48  3.000
 PI8  H372  C37  N4    108.57  3.000
 PI8  H371  C37  N4    108.45  3.000
 PI8  C38   C37  N4    112.83  3.000
 PI8  H382  C38  H381  105.93  3.000
 PI8  H382  C38  C39   111.39  3.000
 PI8  H381  C38  C39   109.49  3.000
 PI8  H382  C38  C37   109.10  3.000
 PI8  H381  C38  C37   109.42  3.000
 PI8  C39   C38  C37   111.36  3.000
 PI8  H392  C39  H391  105.71  3.000
 PI8  H392  C39  C40   108.23  3.000
 PI8  H391  C39  C40   109.54  3.000
 PI8  H392  C39  C38   108.68  3.000
 PI8  H391  C39  C38   109.65  3.000
 PI8  C40   C39  C38   114.64  3.000
 PI8  H402  C40  H401  105.58  3.000
 PI8  H402  C40  C41   109.65  3.000
 PI8  H401  C40  C41   108.72  3.000
 PI8  H402  C40  C39   109.30  3.000
 PI8  H401  C40  C39   108.42  3.000
 PI8  C41   C40  C39   114.78  3.000
 PI8  H412  C41  H411  106.82  3.000
 PI8  H412  C41  C40   110.44  3.000
 PI8  H411  C41  C40   110.48  3.000
 PI8  H412  C41  O6    105.07  3.000
 PI8  H411  C41  O6    110.06  3.000
 PI8  C40   C41  O6    113.62  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
 PI8  CONST_01  C6    C7   C8   C3      0.00   0.0  0
 PI8  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 PI8  CONST_03  C5    C4   C3   C8      0.00   0.0  0
 PI8  CONST_04  C5    C6   C7   C8      0.00   0.0  0
 PI8  CONST_05  C7    C8   C3   C4      0.00   0.0  0
 PI8  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 PI8  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 PI8  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 PI8  CONST_09  C15   C14  C13  C18     0.00   0.0  0
 PI8  CONST_10  C15   C16  C17  C18     0.00   0.0  0
 PI8  CONST_11  C17   C18  C13  C14     0.00   0.0  0
 PI8  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 PI8  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 PI8  CONST_14  C27   C28  C29  C24     0.00   0.0  0
 PI8  CONST_15  C28   C29  C24  C25     0.00   0.0  0
 PI8  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 PI8  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 PI8  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 PI8  CONST_19  C31   N3   C30  C22   180.00   0.0  0
 PI8  CONST_20  C37   N4   C36  C31   180.00   0.0  0
 PI8  CONST_21  C17   C18  C13  C12   180.00   0.0  0
 PI8  CONST_22  C15   C14  C13  C12   180.00   0.0  0
 PI8  CONST_23  C31   N3   C30  O4      0.00   0.0  0
 PI8  CONST_24  C37   N4   C36  O5      0.00   0.0  0
 PI8  CONST_25  H41   C4   C3   C2      0.00   0.0  0
 PI8  CONST_26  H71   C7   C8   C9      0.00   0.0  0
 PI8  CONST_27  H51   C5   C4   C3    180.00   0.0  0
 PI8  CONST_28  H61   C6   C7   C8    180.00   0.0  0
 PI8  CONST_29  H171  C17  C18  C13   180.00   0.0  0
 PI8  CONST_30  H151  C15  C14  C13   180.00   0.0  0
 PI8  CONST_31  H141  C14  C13  C18   180.00   0.0  0
 PI8  CONST_32  H161  C16  C17  C18   180.00   0.0  0
 PI8  CONST_33  H181  C18  C13  C14   180.00   0.0  0
 PI8  CONST_34  H251  C25  C24  C23     0.00   0.0  0
 PI8  CONST_35  H291  C29  C24  C23     0.00   0.0  0
 PI8  CONST_36  H261  C26  C25  C24   180.00   0.0  0
 PI8  CONST_37  H281  C28  C29  C24   180.00   0.0  0
 PI8  CONST_38  HN31  N3   C30  C22     0.00   0.0  0
 PI8  CONST_39  H41N  N4   C36  C31     0.00   0.0  0
 PI8  CONST_40  C11   C10  N1   C2    180.00   0.0  0
 PI8  CONST_41  O2    C10  N1   C2      0.00   0.0  0
 PI8  CONST_42  HN11  N1   C10  C11     0.00   0.0  0
 PI8  Var_01    C3    C8   C9   C1    -19.15  30.0  1
 PI8  Var_02    C25   C24  C23  C22   -73.33  30.0  1
 PI8  Var_03    C40   C41  O6   C27   -78.25  30.0  1
 PI8  Var_04    C39   C40  C41  O6    121.48  30.0  1
 PI8  Var_05    C38   C37  N4   C36   112.08  30.0  1
 PI8  Var_06    C39   C38  C37  N4    174.46  30.0  1
 PI8  Var_07    C40   C39  C38  C37  -175.41  30.0  1
 PI8  Var_08    C41   C40  C39  C38   -72.31  30.0  1
 PI8  Var_09    C18   C13  C12  C11    77.20  30.0  2
 PI8  Var_10    C22   N2   C21  C20  -162.80  30.0  3
 PI8  Var_11    H351  C35  C34  C32  -173.02  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
 PI8  chir_01  C2   N1   C1   C3   positiv
 PI8  chir_02  C1   O1   C9   C2   positiv
 PI8  chir_03  C11  C12  C10  C19  negativ
 PI8  chir_04  C20  O3   C19  C21  negativ
 PI8  chir_05  C22  N2   C23  C30  negativ
 PI8  chir_06  C31  N3   C32  C36  negativ
 PI8  chir_07  C32  C31  C33  C34  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
 PI8  plan-1  C23   0.020
 PI8  plan-1  C24   0.020
 PI8  plan-1  C25   0.020
 PI8  plan-1  C26   0.020
 PI8  plan-1  C29   0.020
 PI8  plan-1  C28   0.020
 PI8  plan-1  C27   0.020
 PI8  plan-1  O6    0.020
 PI8  plan-1  H251  0.020
 PI8  plan-1  H261  0.020
 PI8  plan-1  H291  0.020
 PI8  plan-1  H281  0.020
 PI8  plan-2  C12   0.020
 PI8  plan-2  C13   0.020
 PI8  plan-2  C18   0.020
 PI8  plan-2  C14   0.020
 PI8  plan-2  C17   0.020
 PI8  plan-2  C15   0.020
 PI8  plan-2  C16   0.020
 PI8  plan-2  H181  0.020
 PI8  plan-2  H141  0.020
 PI8  plan-2  H171  0.020
 PI8  plan-2  H151  0.020
 PI8  plan-2  H161  0.020
 PI8  plan-3  C2    0.020
 PI8  plan-3  C9    0.020
 PI8  plan-3  C3    0.020
 PI8  plan-3  C8    0.020
 PI8  plan-3  C4    0.020
 PI8  plan-3  C7    0.020
 PI8  plan-3  C5    0.020
 PI8  plan-3  C6    0.020
 PI8  plan-3  H41   0.020
 PI8  plan-3  H71   0.020
 PI8  plan-3  H51   0.020
 PI8  plan-3  H61   0.020
 PI8  plan-4  N1    0.020
 PI8  plan-4  C2    0.020
 PI8  plan-4  C11   0.020
 PI8  plan-4  C10   0.020
 PI8  plan-4  O2    0.020
 PI8  plan-4  HN11  0.020
 PI8  plan-5  C22   0.020
 PI8  plan-5  C30   0.020
 PI8  plan-5  O4    0.020
 PI8  plan-5  N3    0.020
 PI8  plan-5  C31   0.020
 PI8  plan-5  HN31  0.020
 PI8  plan-6  C31   0.020
 PI8  plan-6  C36   0.020
 PI8  plan-6  O5    0.020
 PI8  plan-6  N4    0.020
 PI8  plan-6  C37   0.020
 PI8  plan-6  H41N  0.020

