# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 03:39:34 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 3-[(5~{S},8~{R})-5-(dimethylcarbamoyl)-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc(c3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1
#
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
 9IB  9IB  "3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid"  ligand  76  43  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9IB
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
 9IB  C1   C  CH3    0  -0.523  -20.0763  25.5642  -28.4234
 9IB  C3   C  CH3    0  -0.538  -19.0184  25.5424  -26.1819
 9IB  O5   O  O      0  -0.491  -22.4531  25.4361  -27.2336
 9IB  C8   C  CH2    0  -0.559  -23.1415  25.2372  -24.6189
 9IB  C10  C  CH2    0  -0.679  -23.8961  23.0988  -22.9772
 9IB  C11  C  CR6    0   0.105  -24.4482  22.6369  -21.6579
 9IB  C12  C  CR6    0  -0.069  -23.6451  22.3655  -20.5344
 9IB  C13  C  CR16   0  -0.264  -24.2296  21.9495  -19.3380
 9IB  C14  C  CR16   0  -0.238  -25.5960  21.7711  -19.2402
 9IB  C15  C  CR16   0  -0.270  -26.3941  22.0497  -20.3351
 9IB  C16  C  CR6    0   0.061  -25.8402  22.5015  -21.5295
 9IB  C19  C  CR16   0  -0.230  -27.9113  24.4042  -24.0474
 9IB  C20  C  CR16   0  -0.301  -28.5949  23.3703  -24.6716
 9IB  C21  C  CR6    0  -0.079  -28.3814  22.0474  -24.2939
 9IB  C22  C  CR16   0  -0.330  -27.4680  21.7876  -23.2758
 9IB  O28  O  O2     0  -0.464  -21.5339  22.2293  -21.6057
 9IB  C30  C  CH1    0  -0.222  -19.6997  22.5558  -23.0727
 9IB  C33  C  C      0   0.565  -19.4443  21.1767  -25.0759
 9IB  C35  C  CH1    0  -0.214  -20.0599  20.0325  -25.8713
 9IB  N2   N  NT     0  -0.445  -20.2280  25.5262  -26.9792
 9IB  C4   C  C      0   0.596  -21.4771  25.4045  -26.4965
 9IB  C6   C  CH1    0  -0.232  -21.6551  25.2188  -24.9807
 9IB  S9   S  S2     0   0.002  -23.4641  24.8683  -22.8705
 9IB  C17  C  CR6    0   0.014  -26.7730  22.8143  -22.6433
 9IB  C18  C  CR16   0  -0.276  -27.0027  24.1315  -23.0348
 9IB  O24  O  O      0  -0.586  -29.9550  21.2312  -25.8518
 9IB  O25  O  OC    -1  -0.585  -28.8505  19.7516  -24.5973
 9IB  C26  C  C      0   0.548  -22.1579  22.4901  -20.4660
 9IB  O27  O  O      0  -0.428  -21.5743  22.7538  -19.4451
 9IB  C29  C  CH2    0  -0.197  -20.1048  22.2855  -21.6371
 9IB  N32  N  NH1    0  -0.661  -20.1090  21.4889  -23.9451
 9IB  O34  O  O      0  -0.463  -18.4212  21.7381  -25.4262
 9IB  C37  C  CH2    0  -0.478  -19.2291  18.7458  -25.7560
 9IB  C38  C  CH2    0  -0.465  -18.2843  18.8099  -26.9519
 9IB  C39  C  CH2    0  -0.270  -19.1383  19.4501  -28.0385
 9IB  N40  N  NT     0  -0.447  -20.0229  20.3343  -27.2875
 9IB  C41  C  C      0   0.539  -20.7137  21.3793  -27.7707
 9IB  O42  O  O      0  -0.505  -21.3741  22.1008  -27.0259
 9IB  C43  C  CH3    0  -0.797  -20.6316  21.6217  -29.2536
 9IB  C44  C  C      0   0.571  -20.2125  23.9452  -23.4745
 9IB  O45  O  O      0  -0.482  -19.8711  24.9140  -22.8160
 9IB  N46  N  NH1    0  -0.639  -21.0151  24.0018  -24.5466
 9IB  H1   H  HCH3   0   0.245  -19.0181  25.6116  -28.6654
 9IB  H2   H  HCH3   0   0.246  -20.4904  24.6716  -28.8934
 9IB  H3   H  HCH3   0   0.242  -20.5655  26.4365  -28.8577
 9IB  H4   H  HCH3   0   0.254  -19.1936  25.9377  -25.1855
 9IB  H5   H  HCH3   0   0.239  -18.5735  24.5497  -26.0884
 9IB  H6   H  HCH3   0   0.257  -18.2919  26.1993  -26.6568
 9IB  H7   H  HCH2   0   0.290  -23.5523  26.2268  -24.8182
 9IB  H8   H  HCH2   0   0.280  -23.7064  24.5268  -25.2225
 9IB  H9   H  HCH2   0   0.297  -24.6528  22.9872  -23.7515
 9IB  H10  H  HCH2   0   0.299  -23.0288  22.5244  -23.2824
 9IB  H11  H  HCR6   0   0.268  -23.6043  21.7471  -18.4794
 9IB  H12  H  HCR6   0   0.265  -26.0358  21.4261  -18.3142
 9IB  H13  H  HCR6   0   0.260  -27.4682  21.9317  -20.2646
 9IB  H15  H  HCR6   0   0.241  -29.3037  23.5902  -25.4588
 9IB  H16  H  HCR6   0   0.237  -27.2922  20.7621  -22.9754
 9IB  H17  H  HCH1   0   0.312  -18.6082  22.6162  -23.0850
 9IB  H18  H  HCH1   0   0.286  -21.0887  19.8632  -25.5432
 9IB  H19  H  HCH1   0   0.295  -21.1724  26.0475  -24.4587
 9IB  H20  H  HCR6   0   0.243  -26.4709  24.9397  -22.5492
 9IB  H22  H  HCH2   0   0.275  -19.6980  21.3310  -21.2977
 9IB  H23  H  HCH2   0   0.270  -19.7241  23.0762  -20.9935
 9IB  H24  H  HNH1   0   0.418  -20.9770  21.0128  -23.7490
 9IB  H25  H  HCH2   0   0.261  -19.8961  17.8869  -25.8431
 9IB  H26  H  HCH2   0   0.267  -18.7138  18.6636  -24.7994
 9IB  H27  H  HCH2   0   0.256  -17.9145  17.8293  -27.2478
 9IB  H28  H  HCH2   0   0.246  -17.4234  19.4400  -26.7283
 9IB  H29  H  HCH2   0   0.245  -19.7162  18.6977  -28.5828
 9IB  H30  H  HCH2   0   0.261  -18.5422  20.0051  -28.7625
 9IB  H31  H  HCH3   0   0.270  -21.3757  22.3581  -29.5462
 9IB  H32  H  HCH3   0   0.270  -19.6451  22.0067  -29.5200
 9IB  H33  H  HCH3   0   0.268  -20.7899  20.7087  -29.8273
 9IB  H34  H  HNH1   0   0.422  -21.2348  23.1545  -25.0538
 9IB  C23  C  C      0   0.395  -29.1311  20.9043  -24.9770
 9IB  H14  H  HCR6   0   0.247  -28.0884  25.4298  -24.3465

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
 9IB  C43  C41  single    1.505  0.020  1.505
 9IB  C1   N2   single    1.453  0.020  1.453
 9IB  C39  N40  single    1.459  0.020  1.459
 9IB  C39  C38  single    1.523  0.020  1.523
 9IB  C41  N40  single    1.343  0.020  1.343
 9IB  C41  O42  double    1.229  0.020  1.229
 9IB  O5   C4   double    1.224  0.020  1.224
 9IB  N40  C35  single    1.448  0.020  1.448
 9IB  C38  C37  single    1.525  0.020  1.525
 9IB  N2   C4   single    1.345  0.020  1.345
 9IB  N2   C3   single    1.449  0.020  1.449
 9IB  C4   C6   single    1.537  0.020  1.537
 9IB  C35  C37  single    1.536  0.020  1.536
 9IB  C35  C33  single    1.523  0.020  1.523
 9IB  O24  C23  deloc     1.245  0.020  1.245
 9IB  O34  C33  double    1.218  0.020  1.218
 9IB  C6   C8   single    1.530  0.020  1.530
 9IB  C6   N46  single    1.442  0.020  1.442
 9IB  C33  N32  single    1.348  0.020  1.348
 9IB  C8   S9   single    1.816  0.020  1.816
 9IB  C23  O25  deloc     1.246  0.020  1.246
 9IB  C23  C21  single    1.528  0.020  1.528
 9IB  N46  C44  single    1.340  0.020  1.340
 9IB  C20  C21  aromatic  1.392  0.020  1.392
 9IB  C20  C19  aromatic  1.388  0.020  1.388
 9IB  C21  C22  aromatic  1.392  0.020  1.392
 9IB  N32  C30  single    1.438  0.020  1.438
 9IB  C19  C18  aromatic  1.388  0.020  1.388
 9IB  C44  C30  single    1.535  0.020  1.535
 9IB  C44  O45  double    1.220  0.020  1.220
 9IB  S9   C10  single    1.825  0.020  1.825
 9IB  C22  C17  aromatic  1.392  0.020  1.392
 9IB  C30  C29  single    1.516  0.020  1.516
 9IB  C10  C11  single    1.503  0.020  1.503
 9IB  C18  C17  aromatic  1.393  0.020  1.393
 9IB  C17  C16  single    1.486  0.020  1.486
 9IB  C29  O28  single    1.431  0.020  1.431
 9IB  C11  C16  single    1.404  0.020  1.404
 9IB  C11  C12  aromatic  1.407  0.020  1.407
 9IB  O28  C26  single    1.325  0.020  1.325
 9IB  C16  C15  aromatic  1.392  0.020  1.392
 9IB  C12  C26  single    1.494  0.020  1.494
 9IB  C12  C13  single    1.395  0.020  1.395
 9IB  C26  O27  double    1.205  0.020  1.205
 9IB  C15  C14  aromatic  1.383  0.020  1.383
 9IB  C13  C14  aromatic  1.381  0.020  1.381
 9IB  C1   H1   single    0.970  0.020  1.090
 9IB  C1   H2   single    0.970  0.020  1.090
 9IB  C1   H3   single    0.970  0.020  1.090
 9IB  C3   H4   single    0.970  0.020  1.090
 9IB  C3   H5   single    0.970  0.020  1.090
 9IB  C3   H6   single    0.970  0.020  1.090
 9IB  C8   H7   single    0.970  0.020  1.090
 9IB  C8   H8   single    0.970  0.020  1.090
 9IB  C10  H9   single    0.970  0.020  1.090
 9IB  C10  H10  single    0.970  0.020  1.090
 9IB  C13  H11  single    0.930  0.020  1.080
 9IB  C14  H12  single    0.930  0.020  1.080
 9IB  C15  H13  single    0.930  0.020  1.080
 9IB  C19  H14  single    0.930  0.020  1.080
 9IB  C20  H15  single    0.930  0.020  1.080
 9IB  C22  H16  single    0.930  0.020  1.080
 9IB  C30  H17  single    0.970  0.020  1.090
 9IB  C35  H18  single    0.970  0.020  1.090
 9IB  C6   H19  single    0.970  0.020  1.090
 9IB  C18  H20  single    0.930  0.020  1.080
 9IB  C29  H22  single    0.970  0.020  1.090
 9IB  C29  H23  single    0.970  0.020  1.090
 9IB  N32  H24  single    0.860  0.020  1.020
 9IB  C37  H25  single    0.970  0.020  1.090
 9IB  C37  H26  single    0.970  0.020  1.090
 9IB  C38  H27  single    0.970  0.020  1.090
 9IB  C38  H28  single    0.970  0.020  1.090
 9IB  C39  H29  single    0.970  0.020  1.090
 9IB  C39  H30  single    0.970  0.020  1.090
 9IB  C43  H31  single    0.970  0.020  1.090
 9IB  C43  H32  single    0.970  0.020  1.090
 9IB  C43  H33  single    0.970  0.020  1.090
 9IB  N46  H34  single    0.860  0.020  1.020

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
 9IB  H3   C1   H2   108.23  3.000
 9IB  H3   C1   H1   108.26  3.000
 9IB  H2   C1   H1   108.03  3.000
 9IB  H3   C1   N2   111.72  3.000
 9IB  H2   C1   N2   111.55  3.000
 9IB  H1   C1   N2   108.92  3.000
 9IB  H6   C3   H5   108.30  3.000
 9IB  H6   C3   H4   106.76  3.000
 9IB  H5   C3   H4   108.55  3.000
 9IB  H6   C3   N2   108.90  3.000
 9IB  H5   C3   N2   112.15  3.000
 9IB  H4   C3   N2   111.98  3.000
 9IB  H8   C8   H7   107.17  3.000
 9IB  H8   C8   S9   107.98  3.000
 9IB  H7   C8   S9   107.07  3.000
 9IB  H8   C8   C6   111.39  3.000
 9IB  H7   C8   C6   109.51  3.000
 9IB  S9   C8   C6   113.45  3.000
 9IB  H10  C10  H9   107.55  3.000
 9IB  H10  C10  S9   109.93  3.000
 9IB  H9   C10  S9   107.79  3.000
 9IB  H10  C10  C11  112.23  3.000
 9IB  H9   C10  C11  109.73  3.000
 9IB  S9   C10  C11  109.49  3.000
 9IB  C16  C11  C12  118.29  3.000
 9IB  C12  C11  C10  123.39  3.000
 9IB  C16  C11  C10  118.30  3.000
 9IB  C26  C12  C13  113.74  3.000
 9IB  C13  C12  C11  120.21  3.000
 9IB  C26  C12  C11  126.05  3.000
 9IB  H11  C13  C14  119.45  3.000
 9IB  H11  C13  C12  119.64  3.000
 9IB  C14  C13  C12  120.90  3.000
 9IB  H12  C14  C15  120.48  3.000
 9IB  H12  C14  C13  120.26  3.000
 9IB  C15  C14  C13  119.26  3.000
 9IB  H13  C15  C16  119.07  3.000
 9IB  H13  C15  C14  119.93  3.000
 9IB  C16  C15  C14  120.99  3.000
 9IB  C17  C16  C15  117.49  3.000
 9IB  C15  C16  C11  120.27  3.000
 9IB  C17  C16  C11  122.23  3.000
 9IB  H14  C19  C18  119.66  3.000
 9IB  H14  C19  C20  120.05  3.000
 9IB  C18  C19  C20  120.29  3.000
 9IB  H15  C20  C21  119.41  3.000
 9IB  H15  C20  C19  119.91  3.000
 9IB  C21  C20  C19  120.68  3.000
 9IB  C23  C21  C22  120.61  3.000
 9IB  C22  C21  C20  118.45  3.000
 9IB  C23  C21  C20  120.94  3.000
 9IB  H16  C22  C17  119.43  3.000
 9IB  H16  C22  C21  119.08  3.000
 9IB  C17  C22  C21  121.49  3.000
 9IB  C29  O28  C26  118.78  3.000
 9IB  H17  C30  C44  106.30  3.000
 9IB  H17  C30  N32  108.57  3.000
 9IB  C44  C30  N32  114.70  3.000
 9IB  H17  C30  C29  106.70  3.000
 9IB  C44  C30  C29  108.67  3.000
 9IB  N32  C30  C29  111.48  3.000
 9IB  O34  C33  N32  123.26  3.000
 9IB  N32  C33  C35  114.37  3.000
 9IB  O34  C33  C35  122.36  3.000
 9IB  H18  C35  N40  110.48  3.000
 9IB  H18  C35  C37  110.90  3.000
 9IB  N40  C35  C37  103.54  3.000
 9IB  H18  C35  C33  109.87  3.000
 9IB  C37  C35  C33  111.80  3.000
 9IB  N40  C35  C33  110.10  3.000
 9IB  C4   N2   C3   125.38  3.000
 9IB  C3   N2   C1   117.36  3.000
 9IB  C4   N2   C1   117.15  3.000
 9IB  C6   C4   N2   118.19  3.000
 9IB  C6   C4   O5   120.31  3.000
 9IB  N2   C4   O5   121.50  3.000
 9IB  H19  C6   N46  107.48  3.000
 9IB  H19  C6   C4   109.18  3.000
 9IB  N46  C6   C4   110.33  3.000
 9IB  H19  C6   C8   107.90  3.000
 9IB  N46  C6   C8   111.73  3.000
 9IB  C4   C6   C8   110.14  3.000
 9IB  C10  S9   C8   100.53  3.000
 9IB  C18  C17  C22  119.17  3.000
 9IB  C18  C17  C16  120.87  3.000
 9IB  C22  C17  C16  119.92  3.000
 9IB  H20  C18  C17  119.91  3.000
 9IB  H20  C18  C19  120.16  3.000
 9IB  C17  C18  C19  119.92  3.000
 9IB  O27  C26  O28  122.92  3.000
 9IB  O27  C26  C12  122.62  3.000
 9IB  O28  C26  C12  114.39  3.000
 9IB  H23  C29  H22  108.72  3.000
 9IB  H23  C29  C30  109.69  3.000
 9IB  H22  C29  C30  110.53  3.000
 9IB  H23  C29  O28  111.41  3.000
 9IB  H22  C29  O28  109.34  3.000
 9IB  C30  C29  O28  107.14  3.000
 9IB  H24  N32  C33  118.53  3.000
 9IB  H24  N32  C30  118.50  3.000
 9IB  C33  N32  C30  122.71  3.000
 9IB  H26  C37  H25  107.44  3.000
 9IB  H26  C37  C38  113.49  3.000
 9IB  H25  C37  C38  110.44  3.000
 9IB  H26  C37  C35  112.64  3.000
 9IB  H25  C37  C35  108.83  3.000
 9IB  C38  C37  C35  103.95  3.000
 9IB  H28  C38  H27  107.94  3.000
 9IB  H28  C38  C39  110.25  3.000
 9IB  H27  C38  C39  112.03  3.000
 9IB  H28  C38  C37  110.65  3.000
 9IB  H27  C38  C37  112.68  3.000
 9IB  C39  C38  C37  103.28  3.000
 9IB  H30  C39  H29  107.98  3.000
 9IB  H30  C39  N40  111.41  3.000
 9IB  H29  C39  N40  110.65  3.000
 9IB  H30  C39  C38  112.42  3.000
 9IB  H29  C39  C38  111.23  3.000
 9IB  N40  C39  C38  103.15  3.000
 9IB  C41  N40  C39  126.76  3.000
 9IB  C41  N40  C35  120.06  3.000
 9IB  C39  N40  C35  113.11  3.000
 9IB  C43  C41  O42  122.13  3.000
 9IB  O42  C41  N40  121.01  3.000
 9IB  C43  C41  N40  116.87  3.000
 9IB  H33  C43  H32  107.35  3.000
 9IB  H33  C43  H31  109.05  3.000
 9IB  H32  C43  H31  108.29  3.000
 9IB  H33  C43  C41  112.08  3.000
 9IB  H32  C43  C41  110.28  3.000
 9IB  H31  C43  C41  109.70  3.000
 9IB  N46  C44  O45  124.44  3.000
 9IB  O45  C44  C30  118.96  3.000
 9IB  N46  C44  C30  116.60  3.000
 9IB  H34  N46  C44  119.71  3.000
 9IB  H34  N46  C6   117.36  3.000
 9IB  C44  N46  C6   122.84  3.000
 9IB  O25  C23  O24  127.31  3.000
 9IB  O25  C23  C21  116.45  3.000
 9IB  O24  C23  C21  116.25  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
 9IB  CONST_03  C14  C15  C16  C11     0.00   0.0  0
 9IB  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 9IB  CONST_05  C17  C16  C11  C12   180.00   0.0  0
 9IB  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 9IB  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 9IB  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 9IB  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 9IB  CONST_10  C17  C16  C15  C14   180.00   0.0  0
 9IB  CONST_13  C21  C22  C17  C16   180.00   0.0  0
 9IB  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 9IB  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 9IB  CONST_16  C22  C17  C18  C19     0.00   0.0  0
 9IB  CONST_17  C17  C22  C21  C20     0.00   0.0  0
 9IB  CONST_18  C17  C18  C19  C20     0.00   0.0  0
 9IB  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 9IB  CONST_20  C18  C17  C22  C21     0.00   0.0  0
 9IB  CONST_21  C17  C16  C11  C10     0.00   0.0  0
 9IB  CONST_22  C6   N46  C44  C30   180.00   0.0  0
 9IB  CONST_23  C23  C21  C20  C19   180.00   0.0  0
 9IB  CONST_24  C23  C21  C22  C17   180.00   0.0  0
 9IB  CONST_25  O45  C44  N46  C6      0.00   0.0  0
 9IB  CONST_26  H13  C15  C16  C11   180.00   0.0  0
 9IB  CONST_27  H11  C13  C12  C11   180.00   0.0  0
 9IB  CONST_28  H12  C14  C13  C12   180.00   0.0  0
 9IB  CONST_29  H13  C15  C14  C13   180.00   0.0  0
 9IB  CONST_30  H11  C13  C14  C15   180.00   0.0  0
 9IB  CONST_31  H16  C22  C17  C16     0.00   0.0  0
 9IB  CONST_32  H20  C18  C17  C16     0.00   0.0  0
 9IB  CONST_33  H12  C14  C15  C16   180.00   0.0  0
 9IB  CONST_34  H16  C22  C21  C20   180.00   0.0  0
 9IB  CONST_35  H20  C18  C19  C20   180.00   0.0  0
 9IB  CONST_36  H14  C19  C20  C21   180.00   0.0  0
 9IB  CONST_37  H15  C20  C21  C22   180.00   0.0  0
 9IB  CONST_38  H20  C18  C17  C22   180.00   0.0  0
 9IB  CONST_39  H14  C19  C18  C17   180.00   0.0  0
 9IB  CONST_40  H13  C15  C16  C17     0.00   0.0  0
 9IB  CONST_41  H15  C20  C19  C18   180.00   0.0  0
 9IB  CONST_42  H16  C22  C17  C18   180.00   0.0  0
 9IB  CONST_43  H11  C13  C12  C26     0.00   0.0  0
 9IB  CONST_44  H34  N46  C44  C30     0.00   0.0  0
 9IB  CONST_45  C35  C33  N32  C30   180.00   0.0  0
 9IB  CONST_46  C43  C41  N40  C35   180.00   0.0  0
 9IB  CONST_47  O42  C41  N40  C35     0.00   0.0  0
 9IB  CONST_48  C43  C41  N40  C39     0.00   0.0  0
 9IB  CONST_49  O42  C41  N40  C39   180.00   0.0  0
 9IB  CONST_50  H34  N46  C44  O45   180.00   0.0  0
 9IB  CONST_51  C6   C4   N2   C1    180.00   0.0  0
 9IB  CONST_52  C6   C4   N2   C3      0.00   0.0  0
 9IB  CONST_53  O34  C33  N32  C30     0.00   0.0  0
 9IB  CONST_54  H24  N32  C33  C35     0.00   0.0  0
 9IB  CONST_55  O5   C4   N2   C1      0.00   0.0  0
 9IB  CONST_56  O5   C4   N2   C3    180.00   0.0  0
 9IB  CONST_57  H24  N32  C33  O34   180.00   0.0  0
 9IB  Var_01    C11  C10  S9   C8   -169.73  30.0  1
 9IB  Var_02    C6   C8   S9   C10   -98.40  30.0  1
 9IB  Var_03    O28  C26  C12  C11   -32.23  30.0  1
 9IB  Var_04    S9   C10  C11  C12   -76.90  30.0  1
 9IB  Var_05    C29  O28  C26  C12  -178.35  30.0  1
 9IB  Var_06    O28  C26  C12  C13   148.38  30.0  1
 9IB  Var_07    S9   C10  C11  C16   101.44  30.0  1
 9IB  Var_08    C26  O28  C29  C30  -155.69  30.0  1
 9IB  Var_09    C38  C39  N40  C35   -16.20  30.0  1
 9IB  Var_10    C39  C38  C37  C35   -35.98  30.0  1
 9IB  Var_11    N40  C39  C38  C37    31.75  30.0  1
 9IB  Var_12    O27  C26  C12  C11   150.57  30.0  1
 9IB  Var_13    O27  C26  C12  C13   -28.82  30.0  1
 9IB  Var_14    C29  O28  C26  O27    -1.16  30.0  1
 9IB  Var_15    C41  N40  C39  C38   160.69  30.0  1
 9IB  Var_16    H9   C10  S9   C8    -50.41  30.0  1
 9IB  Var_17    H10  C10  S9   C8     66.54  30.0  1
 9IB  Var_18    H7   C8   S9   C10   140.67  30.0  1
 9IB  Var_19    H8   C8   S9   C10    25.56  30.0  1
 9IB  Var_20    H9   C10  C11  C12   164.98  30.0  1
 9IB  Var_21    H10  C10  C11  C12    45.46  30.0  1
 9IB  Var_22    H9   C10  C11  C16   -16.68  30.0  1
 9IB  Var_23    H10  C10  C11  C16  -136.20  30.0  1
 9IB  Var_24    H29  C39  N40  C35   102.84  30.0  1
 9IB  Var_25    H30  C39  N40  C35  -137.02  30.0  1
 9IB  Var_26    H27  C38  C37  C35  -157.07  30.0  1
 9IB  Var_27    H28  C38  C37  C35    81.99  30.0  1
 9IB  Var_28    H22  C29  O28  C26    84.49  30.0  1
 9IB  Var_29    H23  C29  O28  C26   -35.70  30.0  1
 9IB  Var_30    H29  C39  C38  C37   -86.89  30.0  1
 9IB  Var_31    H30  C39  C38  C37   151.88  30.0  1
 9IB  Var_32    H25  C37  C38  C39    80.60  30.0  1
 9IB  Var_33    H26  C37  C38  C39  -158.69  30.0  1
 9IB  Var_34    H27  C38  C39  N40   153.27  30.0  1
 9IB  Var_35    H28  C38  C39  N40   -86.50  30.0  1
 9IB  Var_36    O24  C23  C21  C20    -1.81  30.0  2
 9IB  Var_37    O25  C23  C21  C20   178.20  30.0  2
 9IB  Var_38    O24  C23  C21  C22   178.13  30.0  2
 9IB  Var_39    O25  C23  C21  C22    -1.86  30.0  2
 9IB  Var_40    H29  C39  N40  C41   -80.27  30.0  1
 9IB  Var_41    H30  C39  N40  C41    39.87  30.0  1
 9IB  Var_42    H31  C43  C41  N40   168.86  30.0  3
 9IB  Var_43    H32  C43  C41  N40   -71.95  30.0  3
 9IB  Var_44    H33  C43  C41  N40    47.58  30.0  3
 9IB  Var_45    H4   C3   N2   C1    155.15  30.0  3
 9IB  Var_46    H5   C3   N2   C1    -82.53  30.0  3
 9IB  Var_47    H6   C3   N2   C1     37.33  30.0  3
 9IB  Var_48    H1   C1   N2   C3     -0.63  30.0  3
 9IB  Var_49    H2   C1   N2   C3    118.54  30.0  3
 9IB  Var_50    H3   C1   N2   C3   -120.18  30.0  3
 9IB  Var_51    H1   C1   N2   C4   -177.06  30.0  3
 9IB  Var_52    H2   C1   N2   C4    -57.90  30.0  3
 9IB  Var_53    H3   C1   N2   C4     63.39  30.0  3
 9IB  Var_54    H4   C3   N2   C4    -28.74  30.0  3
 9IB  Var_55    H5   C3   N2   C4     93.58  30.0  3
 9IB  Var_56    H6   C3   N2   C4   -146.56  30.0  3
 9IB  Var_57    H31  C43  C41  O42   -11.46  30.0  3
 9IB  Var_58    H32  C43  C41  O42   107.73  30.0  3
 9IB  Var_59    H33  C43  C41  O42  -132.74  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
 9IB  chir_01  C30  N32  C44  C29  negativ
 9IB  chir_02  C35  N40  C33  C37  positiv
 9IB  chir_03  C6   C4   C8   N46  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
 9IB  plan-1  C10  0.020
 9IB  plan-1  C11  0.020
 9IB  plan-1  C12  0.020
 9IB  plan-1  C13  0.020
 9IB  plan-1  C14  0.020
 9IB  plan-1  C15  0.020
 9IB  plan-1  C16  0.020
 9IB  plan-1  C17  0.020
 9IB  plan-1  C26  0.020
 9IB  plan-1  H11  0.020
 9IB  plan-1  H12  0.020
 9IB  plan-1  H13  0.020
 9IB  plan-2  C21  0.020
 9IB  plan-2  O24  0.020
 9IB  plan-2  O25  0.020
 9IB  plan-2  C23  0.020
 9IB  plan-3  C12  0.020
 9IB  plan-3  O28  0.020
 9IB  plan-3  C26  0.020
 9IB  plan-3  O27  0.020
 9IB  plan-4  C16  0.020
 9IB  plan-4  C19  0.020
 9IB  plan-4  C20  0.020
 9IB  plan-4  C21  0.020
 9IB  plan-4  C22  0.020
 9IB  plan-4  C17  0.020
 9IB  plan-4  C18  0.020
 9IB  plan-4  H15  0.020
 9IB  plan-4  H16  0.020
 9IB  plan-4  H20  0.020
 9IB  plan-4  C23  0.020
 9IB  plan-4  H14  0.020
 9IB  plan-5  C1   0.020
 9IB  plan-5  C3   0.020
 9IB  plan-5  O5   0.020
 9IB  plan-5  N2   0.020
 9IB  plan-5  C4   0.020
 9IB  plan-5  C6   0.020
 9IB  plan-6  C35  0.020
 9IB  plan-6  C39  0.020
 9IB  plan-6  N40  0.020
 9IB  plan-6  C41  0.020
 9IB  plan-6  O42  0.020
 9IB  plan-6  C43  0.020
 9IB  plan-7  C30  0.020
 9IB  plan-7  C6   0.020
 9IB  plan-7  C44  0.020
 9IB  plan-7  O45  0.020
 9IB  plan-7  N46  0.020
 9IB  plan-7  H34  0.020
 9IB  plan-8  C30  0.020
 9IB  plan-8  C33  0.020
 9IB  plan-8  C35  0.020
 9IB  plan-8  N32  0.020
 9IB  plan-8  O34  0.020
 9IB  plan-8  H24  0.020

