# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 06:17:12 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CCO)B(O)[O-])Oc3nccc4ccccc34
#
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
 C8D  C8D  N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide  ligand  82  42  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C8D
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
 C8D  O1    O  O      0  -0.515   3.9975  -0.7170   0.3097
 C8D  C6    C  C      0   0.755   4.0391   0.4949   0.2490
 C8D  O2    O  O2     0  -0.494   5.0653   1.1875  -0.2525
 C8D  C7    C  CR15   0   0.045   6.1772   0.4572  -0.7721
 C8D  C8    C  CH2    0  -0.468   7.3597   1.3940  -0.9623
 C8D  C9    C  CH2    0  -0.457   8.2928   0.5987  -1.8846
 C8D  C10   C  CH2    0  -0.456   7.3826  -0.3944  -2.6532
 C8D  C11   C  CH2    0  -0.470   5.9560  -0.1167  -2.1654
 C8D  N1    N  NH1    0  -0.660   3.0756   1.3301   0.6886
 C8D  C5    C  CH1    0  -0.189   1.8078   0.8587   1.1910
 C8D  C2    C  CT     0  -0.087   1.5228   1.3570   2.6354
 C8D  C1    C  CH3    0  -0.654   1.5353   2.8830   2.7383
 C8D  C3    C  CH3    0  -0.674   0.1609   0.8382   3.1006
 C8D  C4    C  CH3    0  -0.644   2.6070   0.7815   3.5486
 C8D  C12   C  C      0   0.588   0.7310   1.2724   0.1884
 C8D  O3    O  O      0  -0.489   0.6740   2.4257  -0.2190
 C8D  N2    N  NR5    0  -0.472  -0.1197   0.3362  -0.2601
 C8D  C16   C  CR15   0  -0.228  -1.1632   0.7140  -1.2005
 C8D  C17   C  C      0   0.581  -2.1898   1.6139  -0.5131
 C8D  N3    N  NH1    0  -0.644  -2.6572   2.6153  -1.2560
 C8D  C18   C  CH1    0  -0.228  -3.6709   3.5625  -0.8085
 C8D  C19   C  CH2    0  -0.476  -3.0453   4.6043   0.1330
 C8D  C20   C  CH2    0  -0.151  -4.0957   5.4924   0.7697
 C8D  O5    O  OH1    0  -0.678  -3.4622   6.3863   1.6647
 C8D  B     B  B      0   0.271  -4.3994   4.2675  -2.0823
 C8D  O6    O  OH1    0  -0.723  -3.4152   4.6232  -3.0447
 C8D  O8    O  OB    -1  -0.627  -5.6639   4.4919  -2.1898
 C8D  O4    O  O      0  -0.506  -2.5794   1.3521   0.6198
 C8D  C13   C  CH2    0  -0.294  -0.1781  -1.0653   0.1259
 C8D  C14   C  CR15   0   0.035  -1.5557  -1.4990  -0.3717
 C8D  C15   C  CH2    0  -0.507  -1.7808  -0.6295  -1.5976
 C8D  O7    O  O2     0  -0.478  -1.6142  -2.8639  -0.7522
 C8D  C21   C  CR6    0   0.519  -1.6373  -3.7936   0.2052
 C8D  N4    N  N      0  -0.469  -1.5314  -3.4490   1.4501
 C8D  C22   C  CR16   0  -0.067  -1.5624  -4.4181   2.3964
 C8D  C23   C  CR16   0  -0.415  -1.6948  -5.7417   2.1141
 C8D  C24   C  CR66   0   0.219  -1.8101  -6.1421   0.7583
 C8D  C29   C  CR66   0  -0.089  -1.7827  -5.1445  -0.2417
 C8D  C25   C  CR16   0  -0.311  -1.9517  -7.4914   0.3701
 C8D  C26   C  CR16   0  -0.239  -2.0599  -7.8232  -0.9548
 C8D  C27   C  CR16   0  -0.257  -2.0323  -6.8251  -1.9471
 C8D  C28   C  CR16   0  -0.286  -1.8964  -5.5059  -1.5992
 C8D  H1    H  HNH1   0   0.398   3.1773   2.3165   0.5057
 C8D  H7    H  HCR5   0   0.234   6.4467  -0.3438  -0.0766
 C8D  H81C  H  HCH2   0   0.231   7.0188   2.3066  -1.4587
 C8D  H82C  H  HCH2   0   0.245   7.8298   1.6843  -0.0220
 C8D  H111  H  HCH2   0   0.245   5.3205  -1.0020  -2.1703
 C8D  H112  H  HCH2   0   0.229   5.4751   0.6428  -2.7888
 C8D  H91C  H  HCH2   0   0.238   8.8418   1.2582  -2.5558
 C8D  H92C  H  HCH2   0   0.234   9.0384   0.0573  -1.3011
 C8D  H101  H  HCH2   0   0.237   7.4661  -0.2799  -3.7337
 C8D  H102  H  HCH2   0   0.233   7.6669  -1.4226  -2.4246
 C8D  H5    H  HCH1   0   0.282   1.8848  -0.2268   1.2382
 C8D  H11C  H  HCH3   0   0.239   0.7416   3.3420   2.1509
 C8D  H12C  H  HCH3   0   0.228   1.3899   3.1787   3.7791
 C8D  H13C  H  HCH3   0   0.221   2.4879   3.3102   2.4185
 C8D  H31C  H  HCH3   0   0.225   0.1185  -0.2528   3.0967
 C8D  H32C  H  HCH3   0   0.239  -0.0225   1.1587   4.1274
 C8D  H33C  H  HCH3   0   0.251  -0.6628   1.2129   2.4910
 C8D  H41C  H  HCH3   0   0.232   3.5999   1.1398   3.2756
 C8D  H42C  H  HCH3   0   0.232   2.4237   1.0739   4.5842
 C8D  H43C  H  HCH3   0   0.226   2.6191  -0.3100   3.5098
 C8D  H16   H  HCR5   0   0.284  -0.7309   1.2138  -2.0701
 C8D  H131  H  HCH2   0   0.254   0.6062  -1.6461  -0.3707
 C8D  H132  H  HCH2   0   0.269  -0.0833  -1.2015   1.1986
 C8D  H151  H  HCH2   0   0.277  -2.8292  -0.5478  -1.8823
 C8D  H152  H  HCH2   0   0.270  -1.2319  -1.0403  -2.4479
 C8D  H3    H  HNH1   0   0.389  -2.2315   2.7883  -2.1526
 C8D  H18   H  HCH1   0   0.195  -4.4101   2.9937  -0.2354
 C8D  H191  H  HCH2   0   0.223  -2.4812   4.0996   0.9237
 C8D  H192  H  HCH2   0   0.209  -2.3315   5.2220  -0.4219
 C8D  H201  H  HCH2   0   0.198  -4.6486   6.0347  -0.0067
 C8D  H202  H  HCH2   0   0.181  -4.8294   4.8619   1.2914
 C8D  HA    H  HOH1   0   0.449  -4.1342   6.9701   2.0270
 C8D  H6    H  HOH1   0   0.454  -3.8364   5.0454  -3.7989
 C8D  H14   H  HCR5   0   0.260  -2.3066  -1.2958   0.3933
 C8D  H22   H  HCR6   0   0.263  -1.4702  -4.0755   3.4197
 C8D  H23   H  HCR6   0   0.264  -1.7117  -6.4784   2.9060
 C8D  H25   H  HCR6   0   0.262  -1.9730  -8.2590   1.1333
 C8D  H28   H  HCR6   0   0.262  -1.8762  -4.7460  -2.3679
 C8D  H26   H  HCR6   0   0.266  -2.1687  -8.8604  -1.2438
 C8D  H27   H  HCR6   0   0.265  -2.1201  -7.1023  -2.9891

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
 C8D  O1   C6    double    1.214  0.020  1.214
 C8D  C6   O2    single    1.336  0.020  1.336
 C8D  C6   N1    single    1.349  0.020  1.349
 C8D  O2   C7    single    1.428  0.020  1.428
 C8D  C7   C8    single    1.521  0.020  1.521
 C8D  C7   C11   single    1.523  0.020  1.523
 C8D  C8   C9    single    1.534  0.020  1.534
 C8D  C9   C10   single    1.551  0.020  1.551
 C8D  C10  C11   single    1.533  0.020  1.533
 C8D  N1   C5    single    1.443  0.020  1.443
 C8D  C5   C2    single    1.554  0.020  1.554
 C8D  C5   C12   single    1.528  0.020  1.528
 C8D  C2   C1    single    1.529  0.020  1.529
 C8D  C2   C3    single    1.530  0.020  1.530
 C8D  C2   C4    single    1.530  0.020  1.530
 C8D  C12  O3    double    1.224  0.020  1.224
 C8D  C12  N2    single    1.342  0.020  1.342
 C8D  N2   C16   single    1.455  0.020  1.455
 C8D  N2   C13   single    1.455  0.020  1.455
 C8D  C16  C17   single    1.528  0.020  1.528
 C8D  C16  C15   single    1.531  0.020  1.531
 C8D  C17  N3    single    1.332  0.020  1.332
 C8D  C17  O4    double    1.226  0.020  1.226
 C8D  N3   C18   single    1.458  0.020  1.458
 C8D  C18  C19   single    1.537  0.020  1.537
 C8D  C18  B     single    1.628  0.020  1.628
 C8D  C19  C20   single    1.516  0.020  1.516
 C8D  C20  O5    single    1.415  0.020  1.415
 C8D  B    O6    single    1.422  0.020  1.422
 C8D  B    O8    single    1.289  0.020  1.289
 C8D  C13  C14   single    1.528  0.020  1.528
 C8D  C14  C15   single    1.520  0.020  1.520
 C8D  C14  O7    single    1.418  0.020  1.418
 C8D  O7   C21   single    1.335  0.020  1.335
 C8D  C21  N4    aromatic  1.296  0.020  1.296
 C8D  C21  C29   aromatic  1.430  0.020  1.430
 C8D  N4   C22   aromatic  1.355  0.020  1.355
 C8D  C22  C23   aromatic  1.360  0.020  1.360
 C8D  C23  C24   aromatic  1.418  0.020  1.418
 C8D  C24  C29   aromatic  1.413  0.020  1.413
 C8D  C24  C25   aromatic  1.411  0.020  1.411
 C8D  C29  C28   aromatic  1.409  0.020  1.409
 C8D  C25  C26   aromatic  1.370  0.020  1.370
 C8D  C26  C27   aromatic  1.408  0.020  1.408
 C8D  C27  C28   aromatic  1.371  0.020  1.371
 C8D  N1   H1    single    0.860  0.020  1.020
 C8D  C7   H7    single    0.970  0.020  1.090
 C8D  C8   H81C  single    0.970  0.020  1.090
 C8D  C8   H82C  single    0.970  0.020  1.090
 C8D  C11  H111  single    0.970  0.020  1.090
 C8D  C11  H112  single    0.970  0.020  1.090
 C8D  C9   H91C  single    0.970  0.020  1.090
 C8D  C9   H92C  single    0.970  0.020  1.090
 C8D  C10  H101  single    0.970  0.020  1.090
 C8D  C10  H102  single    0.970  0.020  1.090
 C8D  C5   H5    single    0.970  0.020  1.090
 C8D  C1   H11C  single    0.970  0.020  1.090
 C8D  C1   H12C  single    0.970  0.020  1.090
 C8D  C1   H13C  single    0.970  0.020  1.090
 C8D  C3   H31C  single    0.970  0.020  1.090
 C8D  C3   H32C  single    0.970  0.020  1.090
 C8D  C3   H33C  single    0.970  0.020  1.090
 C8D  C4   H41C  single    0.970  0.020  1.090
 C8D  C4   H42C  single    0.970  0.020  1.090
 C8D  C4   H43C  single    0.970  0.020  1.090
 C8D  C16  H16   single    0.970  0.020  1.090
 C8D  C13  H131  single    0.970  0.020  1.090
 C8D  C13  H132  single    0.970  0.020  1.090
 C8D  C15  H151  single    0.970  0.020  1.090
 C8D  C15  H152  single    0.970  0.020  1.090
 C8D  N3   H3    single    0.860  0.020  1.020
 C8D  C18  H18   single    0.970  0.020  1.090
 C8D  C19  H191  single    0.970  0.020  1.090
 C8D  C19  H192  single    0.970  0.020  1.090
 C8D  C20  H201  single    0.970  0.020  1.090
 C8D  C20  H202  single    0.970  0.020  1.090
 C8D  O5   HA    single    0.850  0.020  0.980
 C8D  O6   H6    single    0.850  0.020  0.980
 C8D  C14  H14   single    0.970  0.020  1.090
 C8D  C22  H22   single    0.930  0.020  1.080
 C8D  C23  H23   single    0.930  0.020  1.080
 C8D  C25  H25   single    0.930  0.020  1.080
 C8D  C28  H28   single    0.930  0.020  1.080
 C8D  C26  H26   single    0.930  0.020  1.080
 C8D  C27  H27   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
 C8D  N1    C6   O2    110.49  3.000
 C8D  N1    C6   O1    125.27  3.000
 C8D  O2    C6   O1    124.24  3.000
 C8D  C7    O2   C6    118.00  3.000
 C8D  H7    C7   C11   109.95  3.000
 C8D  H7    C7   C8    109.81  3.000
 C8D  C11   C7   C8    103.34  3.000
 C8D  H7    C7   O2    109.56  3.000
 C8D  C11   C7   O2    114.36  3.000
 C8D  C8    C7   O2    109.63  3.000
 C8D  H82C  C8   H81C  107.67  3.000
 C8D  H82C  C8   C9    113.21  3.000
 C8D  H81C  C8   C9    110.45  3.000
 C8D  H82C  C8   C7    113.04  3.000
 C8D  H81C  C8   C7    109.18  3.000
 C8D  C9    C8   C7    103.23  3.000
 C8D  H92C  C9   H91C  106.60  3.000
 C8D  H92C  C9   C10   110.40  3.000
 C8D  H91C  C9   C10   112.21  3.000
 C8D  H92C  C9   C8    110.58  3.000
 C8D  H91C  C9   C8    111.28  3.000
 C8D  C10   C9   C8    105.84  3.000
 C8D  H102  C10  H101  106.67  3.000
 C8D  H102  C10  C11   110.27  3.000
 C8D  H101  C10  C11   111.58  3.000
 C8D  H102  C10  C9    110.29  3.000
 C8D  H101  C10  C9    112.28  3.000
 C8D  C11   C10  C9    105.81  3.000
 C8D  H112  C11  H111  107.77  3.000
 C8D  H112  C11  C10   110.70  3.000
 C8D  H111  C11  C10   113.21  3.000
 C8D  H112  C11  C7    108.88  3.000
 C8D  H111  C11  C7    113.26  3.000
 C8D  C10   C11  C7    102.96  3.000
 C8D  H1    N1   C5    118.12  3.000
 C8D  H1    N1   C6    118.34  3.000
 C8D  C5    N1   C6    122.60  3.000
 C8D  H5    C5   C12   110.36  3.000
 C8D  H5    C5   C2    106.99  3.000
 C8D  C12   C5   C2    113.18  3.000
 C8D  H5    C5   N1    106.18  3.000
 C8D  C12   C5   N1    107.59  3.000
 C8D  C2    C5   N1    112.33  3.000
 C8D  C4    C2   C3    108.77  3.000
 C8D  C4    C2   C1    109.23  3.000
 C8D  C3    C2   C1    108.98  3.000
 C8D  C4    C2   C5    107.70  3.000
 C8D  C3    C2   C5    109.70  3.000
 C8D  C1    C2   C5    112.39  3.000
 C8D  H13C  C1   H12C  106.82  3.000
 C8D  H13C  C1   H11C  108.24  3.000
 C8D  H12C  C1   H11C  107.63  3.000
 C8D  H13C  C1   C2    112.20  3.000
 C8D  H12C  C1   C2    109.47  3.000
 C8D  H11C  C1   C2    112.23  3.000
 C8D  H33C  C3   H32C  107.34  3.000
 C8D  H33C  C3   H31C  108.16  3.000
 C8D  H32C  C3   H31C  106.88  3.000
 C8D  H33C  C3   C2    112.69  3.000
 C8D  H32C  C3   C2    109.65  3.000
 C8D  H31C  C3   C2    111.86  3.000
 C8D  H43C  C4   H42C  107.65  3.000
 C8D  H43C  C4   H41C  108.02  3.000
 C8D  H42C  C4   H41C  107.60  3.000
 C8D  H43C  C4   C2    111.26  3.000
 C8D  H42C  C4   C2    110.28  3.000
 C8D  H41C  C4   C2    111.86  3.000
 C8D  N2    C12  O3    121.08  3.000
 C8D  N2    C12  C5    118.49  3.000
 C8D  O3    C12  C5    120.40  3.000
 C8D  C13   N2   C16   113.14  3.000
 C8D  C13   N2   C12   127.50  3.000
 C8D  C16   N2   C12   119.31  3.000
 C8D  H16   C16  C15   110.77  3.000
 C8D  H16   C16  C17   110.77  3.000
 C8D  C15   C16  C17   111.24  3.000
 C8D  H16   C16  N2    110.47  3.000
 C8D  C15   C16  N2    103.24  3.000
 C8D  C17   C16  N2    110.12  3.000
 C8D  O4    C17  N3    124.36  3.000
 C8D  O4    C17  C16   120.22  3.000
 C8D  N3    C17  C16   115.32  3.000
 C8D  H3    N3   C18   117.09  3.000
 C8D  H3    N3   C17   118.51  3.000
 C8D  C18   N3   C17   124.16  3.000
 C8D  H18   C18  B     109.42  3.000
 C8D  H18   C18  C19   107.83  3.000
 C8D  B     C18  C19   111.58  3.000
 C8D  H18   C18  N3    107.01  3.000
 C8D  B     C18  N3    110.64  3.000
 C8D  C19   C18  N3    110.20  3.000
 C8D  H192  C19  H191  106.87  3.000
 C8D  H192  C19  C20   109.52  3.000
 C8D  H191  C19  C20   108.89  3.000
 C8D  H192  C19  C18   109.71  3.000
 C8D  H191  C19  C18   109.85  3.000
 C8D  C20   C19  C18   111.86  3.000
 C8D  H202  C20  H201  106.45  3.000
 C8D  H202  C20  O5    111.17  3.000
 C8D  H201  C20  O5    111.17  3.000
 C8D  H202  C20  C19   109.02  3.000
 C8D  H201  C20  C19   109.98  3.000
 C8D  O5    C20  C19   109.01  3.000
 C8D  HA    O5   C20   108.01  3.000
 C8D  O8    B    O6    125.40  3.000
 C8D  O8    B    C18   125.43  3.000
 C8D  O6    B    C18   109.16  3.000
 C8D  H6    O6   B     109.72  3.000
 C8D  H132  C13  H131  108.60  3.000
 C8D  H132  C13  C14   111.41  3.000
 C8D  H131  C13  C14   110.34  3.000
 C8D  H132  C13  N2    112.31  3.000
 C8D  H131  C13  N2    111.22  3.000
 C8D  C14   C13  N2    102.90  3.000
 C8D  H14   C14  O7    109.82  3.000
 C8D  H14   C14  C15   110.93  3.000
 C8D  O7    C14  C15   109.16  3.000
 C8D  H14   C14  C13   109.84  3.000
 C8D  O7    C14  C13   113.44  3.000
 C8D  C15   C14  C13   103.52  3.000
 C8D  H152  C15  H151  107.97  3.000
 C8D  H152  C15  C14   109.78  3.000
 C8D  H151  C15  C14   113.34  3.000
 C8D  H152  C15  C16   109.22  3.000
 C8D  H151  C15  C16   112.96  3.000
 C8D  C14   C15  C16   103.48  3.000
 C8D  C21   O7   C14   118.60  3.000
 C8D  C29   C21  N4    124.02  3.000
 C8D  C29   C21  O7    115.83  3.000
 C8D  N4    C21  O7    120.15  3.000
 C8D  C22   N4   C21   118.61  3.000
 C8D  H22   C22  C23   120.82  3.000
 C8D  H22   C22  N4    115.58  3.000
 C8D  C23   C22  N4    123.61  3.000
 C8D  H23   C23  C24   120.42  3.000
 C8D  H23   C23  C22   120.83  3.000
 C8D  C24   C23  C22   118.76  3.000
 C8D  C25   C24  C29   118.84  3.000
 C8D  C25   C24  C23   122.75  3.000
 C8D  C29   C24  C23   118.40  3.000
 C8D  C28   C29  C24   119.95  3.000
 C8D  C28   C29  C21   123.45  3.000
 C8D  C24   C29  C21   116.60  3.000
 C8D  H25   C25  C26   120.55  3.000
 C8D  H25   C25  C24   119.08  3.000
 C8D  C26   C25  C24   120.37  3.000
 C8D  H26   C26  C27   119.56  3.000
 C8D  H26   C26  C25   119.89  3.000
 C8D  C27   C26  C25   120.55  3.000
 C8D  H27   C27  C28   119.94  3.000
 C8D  H27   C27  C26   119.71  3.000
 C8D  C28   C27  C26   120.35  3.000
 C8D  H28   C28  C27   119.85  3.000
 C8D  H28   C28  C29   120.21  3.000
 C8D  C27   C28  C29   119.94  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
 C8D  CONST_01  C23   C22  N4   C21     0.00   0.0  0
 C8D  CONST_02  C23   C24  C29  C21     0.00   0.0  0
 C8D  CONST_03  C25   C24  C29  C21   180.00   0.0  0
 C8D  CONST_04  C27   C28  C29  C21   180.00   0.0  0
 C8D  CONST_05  C24   C29  C21  N4      0.00   0.0  0
 C8D  CONST_06  C28   C29  C21  N4    180.00   0.0  0
 C8D  CONST_07  C24   C23  C22  N4      0.00   0.0  0
 C8D  CONST_08  C29   C21  N4   C22     0.00   0.0  0
 C8D  CONST_09  C29   C24  C23  C22     0.00   0.0  0
 C8D  CONST_10  C25   C24  C23  C22   180.00   0.0  0
 C8D  CONST_11  C28   C29  C24  C23   180.00   0.0  0
 C8D  CONST_12  C26   C25  C24  C23   180.00   0.0  0
 C8D  CONST_13  C27   C28  C29  C24     0.00   0.0  0
 C8D  CONST_14  C27   C26  C25  C24     0.00   0.0  0
 C8D  CONST_15  C26   C25  C24  C29     0.00   0.0  0
 C8D  CONST_16  C26   C27  C28  C29     0.00   0.0  0
 C8D  CONST_17  C28   C29  C24  C25     0.00   0.0  0
 C8D  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 C8D  CONST_19  C22   N4   C21  O7    180.00   0.0  0
 C8D  CONST_20  C24   C29  C21  O7    180.00   0.0  0
 C8D  CONST_21  C28   C29  C21  O7      0.00   0.0  0
 C8D  CONST_22  H22   C22  N4   C21   180.00   0.0  0
 C8D  CONST_23  H28   C28  C29  C21     0.00   0.0  0
 C8D  CONST_24  H23   C23  C22  N4    180.00   0.0  0
 C8D  CONST_25  H25   C25  C24  C23     0.00   0.0  0
 C8D  CONST_26  H26   C26  C25  C24   180.00   0.0  0
 C8D  CONST_27  H27   C27  C28  C29   180.00   0.0  0
 C8D  CONST_28  C16   N2   C12  C5    180.00   0.0  0
 C8D  CONST_29  C13   N2   C12  C5      0.00   0.0  0
 C8D  CONST_30  C16   N2   C12  O3      0.00   0.0  0
 C8D  CONST_31  C13   N2   C12  O3    180.00   0.0  0
 C8D  CONST_32  C18   N3   C17  C16   180.00   0.0  0
 C8D  CONST_33  H3    N3   C17  C16     0.00   0.0  0
 C8D  CONST_34  O4    C17  N3   C18     0.00   0.0  0
 C8D  Var_01    C10   C9   C8   C7     24.63  30.0  1
 C8D  Var_02    C9    C10  C11  C7    -26.25  30.0  1
 C8D  Var_03    C11   C10  C9   C8      1.05  30.0  1
 C8D  Var_04    C14   C13  N2   C16   -13.53  30.0  1
 C8D  Var_05    N4    C21  O7   C14    -3.85  30.0  2
 C8D  Var_06    N1    C6   O2   C7   -179.70  30.0  1
 C8D  Var_07    C5    N1   C6   O1     -5.46  30.0  2
 C8D  Var_08    O5    C20  C19  C18   177.48  30.0  3
 C8D  Var_09    H11C  C1   C2   C5     63.91  30.0  3
 C8D  Var_10    H31C  C3   C2   C5     59.60  30.0  3
 C8D  Var_11    H41C  C4   C2   C5     62.55  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
 C8D  chir_01  C7   O2  C8   C11  positiv
 C8D  chir_02  C5   N1  C2   C12  negativ
 C8D  chir_03  C16  N2  C17  C15  positiv
 C8D  chir_04  C18  N3  C19  B    negativ
 C8D  chir_05  C14  O7  C15  C13  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
 C8D  plan-1  C5   0.020
 C8D  plan-1  C12  0.020
 C8D  plan-1  O3   0.020
 C8D  plan-1  N2   0.020
 C8D  plan-1  C16  0.020
 C8D  plan-1  C13  0.020
 C8D  plan-2  O7   0.020
 C8D  plan-2  C21  0.020
 C8D  plan-2  N4   0.020
 C8D  plan-2  C22  0.020
 C8D  plan-2  C23  0.020
 C8D  plan-2  C24  0.020
 C8D  plan-2  C29  0.020
 C8D  plan-2  C25  0.020
 C8D  plan-2  C26  0.020
 C8D  plan-2  C27  0.020
 C8D  plan-2  C28  0.020
 C8D  plan-2  H22  0.020
 C8D  plan-2  H23  0.020
 C8D  plan-2  H25  0.020
 C8D  plan-2  H28  0.020
 C8D  plan-2  H26  0.020
 C8D  plan-2  H27  0.020
 C8D  plan-3  C16  0.020
 C8D  plan-3  C17  0.020
 C8D  plan-3  N3   0.020
 C8D  plan-3  C18  0.020
 C8D  plan-3  O4   0.020
 C8D  plan-3  H3   0.020
 C8D  plan-4  O1   0.020
 C8D  plan-4  C6   0.020
 C8D  plan-4  O2   0.020
 C8D  plan-4  N1   0.020

