# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:19:11 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 4-[(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(cccc2c3ccc(cc3)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
 9P0  9P0  "4-[(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_9P0
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
 9P0  C1   C  CH3    0  -0.524  -19.8023  25.8340  -28.4287
 9P0  C3   C  CH3    0  -0.537  -18.9817  25.8504  -26.0885
 9P0  O5   O  O      0  -0.491  -22.2607  25.4190  -27.4941
 9P0  C8   C  CH2    0  -0.558  -23.1813  25.1024  -24.9590
 9P0  C10  C  CH2    0  -0.686  -23.8736  22.9237  -23.3125
 9P0  C11  C  CR6    0   0.102  -24.4418  22.4717  -21.9971
 9P0  C12  C  CR6    0  -0.044  -23.6546  22.4139  -20.8349
 9P0  C13  C  CR16   0  -0.270  -24.2134  22.0443  -19.6139
 9P0  C14  C  CR16   0  -0.238  -25.5468  21.6878  -19.5333
 9P0  C15  C  CR16   0  -0.280  -26.3313  21.7411  -20.6701
 9P0  C16  C  CR6    0   0.065  -25.8063  22.1512  -21.8958
 9P0  C19  C  CR16   0  -0.277  -27.9011  23.4112  -24.7890
 9P0  C20  C  CR6    0  -0.103  -28.6232  22.2752  -25.1470
 9P0  C21  C  CR16   0  -0.278  -28.3881  21.1027  -24.4338
 9P0  C22  C  CR16   0  -0.281  -27.4648  21.0655  -23.4000
 9P0  O28  O  O2     0  -0.461  -21.4889  22.1917  -21.7449
 9P0  C30  C  CH1    0  -0.210  -19.6364  22.6887  -23.1795
 9P0  C33  C  C      0   0.550  -19.1558  21.3652  -25.1760
 9P0  C35  C  CH1    0  -0.173  -19.5910  20.1591  -25.9958
 9P0  N2   N  NT     0  -0.446  -20.0945  25.7337  -27.0094
 9P0  C4   C  C      0   0.598  -21.3659  25.4685  -26.6613
 9P0  C6   C  CH1    0  -0.234  -21.6727  25.2251  -25.1748
 9P0  S9   S  S2     0   0.000  -23.6287  24.7322  -23.2385
 9P0  C17  C  CR6    0   0.003  -26.7425  22.2044  -23.0456
 9P0  C18  C  CR16   0  -0.273  -26.9777  23.3817  -23.7553
 9P0  O24  O  OC    -1  -0.586  -29.7863  23.4084  -26.8627
 9P0  O25  O  O      0  -0.586  -30.2526  21.2540  -26.5180
 9P0  C26  C  C      0   0.521  -22.1980  22.7389  -20.7639
 9P0  O27  O  O      0  -0.420  -21.7162  23.3638  -19.8552
 9P0  C29  C  CH2    0  -0.208  -20.0665  22.3542  -21.7640
 9P0  N32  N  NH1    0  -0.661  -19.9107  21.6061  -24.0852
 9P0  O34  O  O      0  -0.464  -18.1769  22.0270  -25.4711
 9P0  C37  C  CH2    0  -0.475  -18.5901  19.0027  -25.8770
 9P0  C38  C  CH2    0  -0.475  -18.6506  18.3435  -27.2507
 9P0  C39  C  CH2    0  -0.267  -18.7866  19.5301  -28.1936
 9P0  N40  N  NT     0  -0.460  -19.5864  20.4684  -27.4143
 9P0  C41  C  C      0   0.545  -20.3068  21.4950  -27.8920
 9P0  O42  O  O      0  -0.506  -20.9840  22.1979  -27.1445
 9P0  C43  C  CH3    0  -0.798  -20.2501  21.7321  -29.3774
 9P0  C44  C  C      0   0.564  -20.2449  24.0382  -23.5810
 9P0  O45  O  O      0  -0.482  -20.0371  25.0140  -22.8781
 9P0  N46  N  NH1    0  -0.643  -20.9724  24.0544  -24.7061
 9P0  H1   H  HCH3   0   0.245  -18.7331  25.9761  -28.5583
 9P0  H2   H  HCH3   0   0.246  -20.0907  24.9270  -28.9604
 9P0  H3   H  HCH3   0   0.242  -20.3180  26.6776  -28.8886
 9P0  H4   H  HCH3   0   0.255  -19.2994  26.2003  -25.1109
 9P0  H5   H  HCH3   0   0.239  -18.4506  24.9045  -25.9646
 9P0  H6   H  HCH3   0   0.258  -18.2803  26.5878  -26.4743
 9P0  H7   H  HCH2   0   0.292  -23.6666  26.0433  -25.2170
 9P0  H8   H  HCH2   0   0.282  -23.6141  24.3305  -25.5957
 9P0  H9   H  HCH2   0   0.299  -24.5656  22.7048  -24.1229
 9P0  H10  H  HCH2   0   0.302  -22.9334  22.4331  -23.5430
 9P0  H11  H  HCR6   0   0.269  -23.5972  22.0166  -18.7254
 9P0  H12  H  HCR6   0   0.265  -25.9734  21.3812  -18.5878
 9P0  H13  H  HCR6   0   0.262  -27.3813  21.4844  -20.6078
 9P0  H15  H  HCR6   0   0.241  -28.9342  20.2048  -24.6911
 9P0  H16  H  HCR6   0   0.245  -27.2971  20.1378  -22.8654
 9P0  H17  H  HCH1   0   0.310  -18.5543  22.8418  -23.1442
 9P0  H18  H  HCH1   0   0.280  -20.5892  19.8288  -25.6884
 9P0  H19  H  HCH1   0   0.295  -21.3165  26.0774  -24.5930
 9P0  H20  H  HCR6   0   0.247  -26.4369  24.2836  -23.4935
 9P0  H22  H  HCH2   0   0.278  -19.6138  21.4138  -21.4461
 9P0  H23  H  HCH2   0   0.274  -19.7465  23.1414  -21.0857
 9P0  H24  H  HNH1   0   0.418  -20.7391  21.0478  -23.9421
 9P0  H25  H  HCH2   0   0.267  -18.8473  18.3299  -25.0607
 9P0  H26  H  HCH2   0   0.253  -17.5854  19.3877  -25.6921
 9P0  H27  H  HCH2   0   0.246  -19.5309  17.7028  -27.3281
 9P0  H28  H  HCH2   0   0.259  -17.7723  17.7383  -27.4695
 9P0  H29  H  HCH2   0   0.246  -17.8101  19.9591  -28.4366
 9P0  H30  H  HCH2   0   0.262  -19.2819  19.2654  -29.1268
 9P0  H31  H  HCH3   0   0.273  -20.7813  22.6479  -29.6233
 9P0  H32  H  HCH3   0   0.264  -19.2223  21.8135  -29.7326
 9P0  H33  H  HCH3   0   0.272  -20.7155  20.9074  -29.9200
 9P0  H34  H  HNH1   0   0.429  -21.0790  23.2034  -25.2444
 9P0  C23  C  C      0   0.392  -29.6470  22.3162  -26.2801
 9P0  H14  H  HCR6   0   0.239  -28.0687  24.3373  -25.3224

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
 9P0  C43  C41  single    1.505  0.020  1.505
 9P0  C1   N2   single    1.453  0.020  1.453
 9P0  C39  C38  single    1.522  0.020  1.522
 9P0  C39  N40  single    1.459  0.020  1.459
 9P0  C41  N40  single    1.342  0.020  1.342
 9P0  C41  O42  double    1.229  0.020  1.229
 9P0  O5   C4   double    1.223  0.020  1.223
 9P0  O25  C23  deloc     1.246  0.020  1.246
 9P0  C38  C37  single    1.525  0.020  1.525
 9P0  N40  C35  single    1.452  0.020  1.452
 9P0  N2   C4   single    1.345  0.020  1.345
 9P0  N2   C3   single    1.449  0.020  1.449
 9P0  C4   C6   single    1.537  0.020  1.537
 9P0  O24  C23  deloc     1.246  0.020  1.246
 9P0  C23  C20  single    1.528  0.020  1.528
 9P0  C37  C35  single    1.534  0.020  1.534
 9P0  C35  C33  single    1.522  0.020  1.522
 9P0  O34  C33  double    1.218  0.020  1.218
 9P0  C6   C8   single    1.529  0.020  1.529
 9P0  C6   N46  single    1.442  0.020  1.442
 9P0  C33  N32  single    1.348  0.020  1.348
 9P0  C20  C21  aromatic  1.392  0.020  1.392
 9P0  C20  C19  aromatic  1.393  0.020  1.393
 9P0  C8   S9   single    1.816  0.020  1.816
 9P0  C21  C22  aromatic  1.387  0.020  1.387
 9P0  N46  C44  single    1.340  0.020  1.340
 9P0  C19  C18  aromatic  1.386  0.020  1.386
 9P0  N32  C30  single    1.438  0.020  1.438
 9P0  C22  C17  aromatic  1.394  0.020  1.394
 9P0  C44  C30  single    1.534  0.020  1.534
 9P0  C44  O45  double    1.220  0.020  1.220
 9P0  S9   C10  single    1.827  0.020  1.827
 9P0  C10  C11  single    1.502  0.020  1.502
 9P0  C18  C17  aromatic  1.395  0.020  1.395
 9P0  C30  C29  single    1.517  0.020  1.517
 9P0  C17  C16  single    1.484  0.020  1.484
 9P0  C11  C16  single    1.405  0.020  1.405
 9P0  C11  C12  aromatic  1.405  0.020  1.405
 9P0  C16  C15  aromatic  1.395  0.020  1.395
 9P0  C29  O28  single    1.432  0.020  1.432
 9P0  O28  C26  single    1.328  0.020  1.328
 9P0  C12  C26  single    1.494  0.020  1.494
 9P0  C12  C13  single    1.393  0.020  1.393
 9P0  C15  C14  aromatic  1.382  0.020  1.382
 9P0  C26  O27  double    1.203  0.020  1.203
 9P0  C13  C14  aromatic  1.383  0.020  1.383
 9P0  C1   H1   single    0.970  0.020  1.090
 9P0  C1   H2   single    0.970  0.020  1.090
 9P0  C1   H3   single    0.970  0.020  1.090
 9P0  C3   H4   single    0.970  0.020  1.090
 9P0  C3   H5   single    0.970  0.020  1.090
 9P0  C3   H6   single    0.970  0.020  1.090
 9P0  C8   H7   single    0.970  0.020  1.090
 9P0  C8   H8   single    0.970  0.020  1.090
 9P0  C10  H9   single    0.970  0.020  1.090
 9P0  C10  H10  single    0.970  0.020  1.090
 9P0  C13  H11  single    0.930  0.020  1.080
 9P0  C14  H12  single    0.930  0.020  1.080
 9P0  C15  H13  single    0.930  0.020  1.080
 9P0  C19  H14  single    0.930  0.020  1.080
 9P0  C21  H15  single    0.930  0.020  1.080
 9P0  C22  H16  single    0.930  0.020  1.080
 9P0  C30  H17  single    0.970  0.020  1.090
 9P0  C35  H18  single    0.970  0.020  1.090
 9P0  C6   H19  single    0.970  0.020  1.090
 9P0  C18  H20  single    0.930  0.020  1.080
 9P0  C29  H22  single    0.970  0.020  1.090
 9P0  C29  H23  single    0.970  0.020  1.090
 9P0  N32  H24  single    0.860  0.020  1.020
 9P0  C37  H25  single    0.970  0.020  1.090
 9P0  C37  H26  single    0.970  0.020  1.090
 9P0  C38  H27  single    0.970  0.020  1.090
 9P0  C38  H28  single    0.970  0.020  1.090
 9P0  C39  H29  single    0.970  0.020  1.090
 9P0  C39  H30  single    0.970  0.020  1.090
 9P0  C43  H31  single    0.970  0.020  1.090
 9P0  C43  H32  single    0.970  0.020  1.090
 9P0  C43  H33  single    0.970  0.020  1.090
 9P0  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
 9P0  H3   C1   H2   108.23  3.000
 9P0  H3   C1   H1   108.30  3.000
 9P0  H2   C1   H1   108.12  3.000
 9P0  H3   C1   N2   111.74  3.000
 9P0  H2   C1   N2   111.46  3.000
 9P0  H1   C1   N2   108.88  3.000
 9P0  H6   C3   H5   108.29  3.000
 9P0  H6   C3   H4   106.82  3.000
 9P0  H5   C3   H4   108.62  3.000
 9P0  H6   C3   N2   108.92  3.000
 9P0  H5   C3   N2   112.08  3.000
 9P0  H4   C3   N2   111.93  3.000
 9P0  H8   C8   H7   107.23  3.000
 9P0  H8   C8   S9   108.13  3.000
 9P0  H7   C8   S9   106.90  3.000
 9P0  H8   C8   C6   111.47  3.000
 9P0  H7   C8   C6   109.68  3.000
 9P0  S9   C8   C6   113.16  3.000
 9P0  H10  C10  H9   107.57  3.000
 9P0  H10  C10  S9   109.88  3.000
 9P0  H9   C10  S9   108.34  3.000
 9P0  H10  C10  C11  112.19  3.000
 9P0  H9   C10  C11  110.55  3.000
 9P0  S9   C10  C11  108.25  3.000
 9P0  C16  C11  C12  118.36  3.000
 9P0  C12  C11  C10  121.65  3.000
 9P0  C16  C11  C10  119.93  3.000
 9P0  C26  C12  C13  114.03  3.000
 9P0  C13  C12  C11  120.75  3.000
 9P0  C26  C12  C11  125.21  3.000
 9P0  H11  C13  C14  119.67  3.000
 9P0  H11  C13  C12  119.89  3.000
 9P0  C14  C13  C12  120.43  3.000
 9P0  H12  C14  C15  120.40  3.000
 9P0  H12  C14  C13  120.29  3.000
 9P0  C15  C14  C13  119.31  3.000
 9P0  H13  C15  C16  119.03  3.000
 9P0  H13  C15  C14  119.60  3.000
 9P0  C16  C15  C14  121.36  3.000
 9P0  C17  C16  C15  117.00  3.000
 9P0  C15  C16  C11  119.72  3.000
 9P0  C17  C16  C11  123.27  3.000
 9P0  H14  C19  C18  119.28  3.000
 9P0  H14  C19  C20  119.42  3.000
 9P0  C18  C19  C20  121.30  3.000
 9P0  C23  C20  C21  121.05  3.000
 9P0  C21  C20  C19  117.88  3.000
 9P0  C23  C20  C19  121.08  3.000
 9P0  H15  C21  C22  119.42  3.000
 9P0  H15  C21  C20  119.45  3.000
 9P0  C22  C21  C20  121.13  3.000
 9P0  H16  C22  C17  119.58  3.000
 9P0  H16  C22  C21  119.59  3.000
 9P0  C17  C22  C21  120.83  3.000
 9P0  C29  O28  C26  119.56  3.000
 9P0  H17  C30  C44  106.13  3.000
 9P0  H17  C30  N32  108.34  3.000
 9P0  C44  C30  N32  114.95  3.000
 9P0  H17  C30  C29  106.34  3.000
 9P0  C44  C30  C29  109.02  3.000
 9P0  N32  C30  C29  111.58  3.000
 9P0  O34  C33  N32  123.30  3.000
 9P0  N32  C33  C35  114.66  3.000
 9P0  O34  C33  C35  122.00  3.000
 9P0  H18  C35  N40  109.95  3.000
 9P0  H18  C35  C37  110.21  3.000
 9P0  N40  C35  C37  103.54  3.000
 9P0  H18  C35  C33  110.39  3.000
 9P0  C37  C35  C33  111.67  3.000
 9P0  N40  C35  C33  110.89  3.000
 9P0  C4   N2   C3   125.28  3.000
 9P0  C3   N2   C1   117.44  3.000
 9P0  C4   N2   C1   117.18  3.000
 9P0  C6   C4   N2   118.05  3.000
 9P0  C6   C4   O5   120.39  3.000
 9P0  N2   C4   O5   121.56  3.000
 9P0  H19  C6   N46  107.58  3.000
 9P0  H19  C6   C4   109.06  3.000
 9P0  N46  C6   C4   110.24  3.000
 9P0  H19  C6   C8   108.02  3.000
 9P0  N46  C6   C8   111.59  3.000
 9P0  C4   C6   C8   110.25  3.000
 9P0  C10  S9   C8   101.33  3.000
 9P0  C18  C17  C22  118.22  3.000
 9P0  C18  C17  C16  122.08  3.000
 9P0  C22  C17  C16  119.63  3.000
 9P0  H20  C18  C17  119.69  3.000
 9P0  H20  C18  C19  119.66  3.000
 9P0  C17  C18  C19  120.65  3.000
 9P0  O27  C26  O28  123.90  3.000
 9P0  O27  C26  C12  122.62  3.000
 9P0  O28  C26  C12  113.31  3.000
 9P0  H23  C29  H22  108.68  3.000
 9P0  H23  C29  C30  109.82  3.000
 9P0  H22  C29  C30  110.14  3.000
 9P0  H23  C29  O28  111.49  3.000
 9P0  H22  C29  O28  108.09  3.000
 9P0  C30  C29  O28  108.61  3.000
 9P0  H24  N32  C33  118.39  3.000
 9P0  H24  N32  C30  118.93  3.000
 9P0  C33  N32  C30  122.50  3.000
 9P0  H26  C37  H25  107.96  3.000
 9P0  H26  C37  C38  109.97  3.000
 9P0  H25  C37  C38  113.51  3.000
 9P0  H26  C37  C35  110.35  3.000
 9P0  H25  C37  C35  111.70  3.000
 9P0  C38  C37  C35  103.31  3.000
 9P0  H28  C38  H27  108.06  3.000
 9P0  H28  C38  C39  112.40  3.000
 9P0  H27  C38  C39  109.98  3.000
 9P0  H28  C38  C37  112.91  3.000
 9P0  H27  C38  C37  110.46  3.000
 9P0  C39  C38  C37  102.98  3.000
 9P0  H30  C39  H29  108.11  3.000
 9P0  H30  C39  N40  111.39  3.000
 9P0  H29  C39  N40  110.85  3.000
 9P0  H30  C39  C38  112.46  3.000
 9P0  H29  C39  C38  111.33  3.000
 9P0  N40  C39  C38  102.69  3.000
 9P0  C41  N40  C39  126.61  3.000
 9P0  C41  N40  C35  120.60  3.000
 9P0  C39  N40  C35  112.75  3.000
 9P0  C43  C41  O42  122.05  3.000
 9P0  O42  C41  N40  121.11  3.000
 9P0  C43  C41  N40  116.84  3.000
 9P0  H33  C43  H32  107.24  3.000
 9P0  H33  C43  H31  108.41  3.000
 9P0  H32  C43  H31  108.91  3.000
 9P0  H33  C43  C41  110.82  3.000
 9P0  H32  C43  C41  111.64  3.000
 9P0  H31  C43  C41  109.73  3.000
 9P0  N46  C44  O45  124.50  3.000
 9P0  O45  C44  C30  119.02  3.000
 9P0  N46  C44  C30  116.48  3.000
 9P0  H34  N46  C44  119.57  3.000
 9P0  H34  N46  C6   117.27  3.000
 9P0  C44  N46  C6   123.11  3.000
 9P0  O25  C23  O24  127.15  3.000
 9P0  O24  C23  C20  116.45  3.000
 9P0  O25  C23  C20  116.40  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
 9P0  CONST_03  C14  C15  C16  C11     0.00   0.0  0
 9P0  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 9P0  CONST_05  C17  C16  C11  C12   180.00   0.0  0
 9P0  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 9P0  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 9P0  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 9P0  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 9P0  CONST_10  C17  C16  C15  C14   180.00   0.0  0
 9P0  CONST_13  C21  C22  C17  C16   180.00   0.0  0
 9P0  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 9P0  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 9P0  CONST_16  C22  C17  C18  C19     0.00   0.0  0
 9P0  CONST_17  C17  C22  C21  C20     0.00   0.0  0
 9P0  CONST_18  C17  C18  C19  C20     0.00   0.0  0
 9P0  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 9P0  CONST_20  C18  C17  C22  C21     0.00   0.0  0
 9P0  CONST_21  C17  C16  C11  C10     0.00   0.0  0
 9P0  CONST_22  C6   N46  C44  C30   180.00   0.0  0
 9P0  CONST_23  C23  C20  C21  C22   180.00   0.0  0
 9P0  CONST_24  C23  C20  C19  C18   180.00   0.0  0
 9P0  CONST_25  O45  C44  N46  C6      0.00   0.0  0
 9P0  CONST_26  H13  C15  C16  C11   180.00   0.0  0
 9P0  CONST_27  H11  C13  C12  C11   180.00   0.0  0
 9P0  CONST_28  H12  C14  C13  C12   180.00   0.0  0
 9P0  CONST_29  H13  C15  C14  C13   180.00   0.0  0
 9P0  CONST_30  H11  C13  C14  C15   180.00   0.0  0
 9P0  CONST_31  H16  C22  C17  C16     0.00   0.0  0
 9P0  CONST_32  H20  C18  C17  C16     0.00   0.0  0
 9P0  CONST_33  H12  C14  C15  C16   180.00   0.0  0
 9P0  CONST_34  H15  C21  C20  C19   180.00   0.0  0
 9P0  CONST_35  H16  C22  C21  C20   180.00   0.0  0
 9P0  CONST_36  H20  C18  C19  C20   180.00   0.0  0
 9P0  CONST_37  H14  C19  C20  C21   180.00   0.0  0
 9P0  CONST_38  H20  C18  C17  C22   180.00   0.0  0
 9P0  CONST_39  H15  C21  C22  C17   180.00   0.0  0
 9P0  CONST_40  H14  C19  C18  C17   180.00   0.0  0
 9P0  CONST_41  H13  C15  C16  C17     0.00   0.0  0
 9P0  CONST_42  H16  C22  C17  C18   180.00   0.0  0
 9P0  CONST_43  H11  C13  C12  C26     0.00   0.0  0
 9P0  CONST_44  H34  N46  C44  C30     0.00   0.0  0
 9P0  CONST_45  C35  C33  N32  C30   180.00   0.0  0
 9P0  CONST_46  C43  C41  N40  C35   180.00   0.0  0
 9P0  CONST_47  O42  C41  N40  C35     0.00   0.0  0
 9P0  CONST_48  C43  C41  N40  C39     0.00   0.0  0
 9P0  CONST_49  O42  C41  N40  C39   180.00   0.0  0
 9P0  CONST_50  H34  N46  C44  O45   180.00   0.0  0
 9P0  CONST_51  C6   C4   N2   C1    180.00   0.0  0
 9P0  CONST_52  C6   C4   N2   C3      0.00   0.0  0
 9P0  CONST_53  O34  C33  N32  C30     0.00   0.0  0
 9P0  CONST_54  H24  N32  C33  C35     0.00   0.0  0
 9P0  CONST_55  O5   C4   N2   C1      0.00   0.0  0
 9P0  CONST_56  O5   C4   N2   C3    180.00   0.0  0
 9P0  CONST_57  H24  N32  C33  O34   180.00   0.0  0
 9P0  Var_01    C11  C10  S9   C8   -172.16  30.0  1
 9P0  Var_02    C6   C8   S9   C10   -98.21  30.0  1
 9P0  Var_03    O28  C26  C12  C11   -45.81  30.0  1
 9P0  Var_04    S9   C10  C11  C12   -73.31  30.0  1
 9P0  Var_05    C29  O28  C26  C12  -176.51  30.0  1
 9P0  Var_06    O28  C26  C12  C13   134.81  30.0  1
 9P0  Var_07    S9   C10  C11  C16   103.84  30.0  1
 9P0  Var_08    C26  O28  C29  C30  -135.93  30.0  1
 9P0  Var_09    C38  C39  N40  C35    17.90  30.0  1
 9P0  Var_10    C39  C38  C37  C35    38.13  30.0  1
 9P0  Var_11    N40  C39  C38  C37   -34.12  30.0  1
 9P0  Var_12    O27  C26  C12  C11   138.67  30.0  1
 9P0  Var_13    O27  C26  C12  C13   -40.71  30.0  1
 9P0  Var_14    C29  O28  C26  O27    -1.06  30.0  1
 9P0  Var_15    C41  N40  C39  C38  -159.61  30.0  1
 9P0  Var_16    H9   C10  S9   C8    -52.24  30.0  1
 9P0  Var_17    H10  C10  S9   C8     65.02  30.0  1
 9P0  Var_18    H7   C8   S9   C10   140.95  30.0  1
 9P0  Var_19    H8   C8   S9   C10    25.78  30.0  1
 9P0  Var_20    H9   C10  C11  C12   168.17  30.0  1
 9P0  Var_21    H10  C10  C11  C12    48.10  30.0  1
 9P0  Var_22    H9   C10  C11  C16   -14.68  30.0  1
 9P0  Var_23    H10  C10  C11  C16  -134.75  30.0  1
 9P0  Var_24    H29  C39  N40  C35  -101.09  30.0  1
 9P0  Var_25    H30  C39  N40  C35   138.48  30.0  1
 9P0  Var_26    H27  C38  C37  C35   -79.28  30.0  1
 9P0  Var_27    H28  C38  C37  C35   159.60  30.0  1
 9P0  Var_28    H22  C29  O28  C26   104.59  30.0  1
 9P0  Var_29    H23  C29  O28  C26   -14.79  30.0  1
 9P0  Var_30    H29  C39  C38  C37    84.53  30.0  1
 9P0  Var_31    H30  C39  C38  C37  -153.96  30.0  1
 9P0  Var_32    H25  C37  C38  C39   159.29  30.0  1
 9P0  Var_33    H26  C37  C38  C39   -79.65  30.0  1
 9P0  Var_34    H27  C38  C39  N40    83.63  30.0  1
 9P0  Var_35    H28  C38  C39  N40  -155.94  30.0  1
 9P0  Var_36    O25  C23  C20  C19  -179.30  30.0  2
 9P0  Var_37    O24  C23  C20  C19     0.57  30.0  2
 9P0  Var_38    O25  C23  C20  C21     0.31  30.0  2
 9P0  Var_39    O24  C23  C20  C21  -179.83  30.0  2
 9P0  Var_40    H29  C39  N40  C41    81.40  30.0  1
 9P0  Var_41    H30  C39  N40  C41   -39.02  30.0  1
 9P0  Var_42    H31  C43  C41  N40  -173.82  30.0  3
 9P0  Var_43    H32  C43  C41  N40   -52.98  30.0  3
 9P0  Var_44    H33  C43  C41  N40    66.49  30.0  3
 9P0  Var_45    H4   C3   N2   C1    154.68  30.0  3
 9P0  Var_46    H5   C3   N2   C1    -82.99  30.0  3
 9P0  Var_47    H6   C3   N2   C1     36.80  30.0  3
 9P0  Var_48    H1   C1   N2   C3      0.70  30.0  3
 9P0  Var_49    H2   C1   N2   C3    119.88  30.0  3
 9P0  Var_50    H3   C1   N2   C3   -118.88  30.0  3
 9P0  Var_51    H1   C1   N2   C4   -175.84  30.0  3
 9P0  Var_52    H2   C1   N2   C4    -56.66  30.0  3
 9P0  Var_53    H3   C1   N2   C4     64.58  30.0  3
 9P0  Var_54    H4   C3   N2   C4    -29.09  30.0  3
 9P0  Var_55    H5   C3   N2   C4     93.23  30.0  3
 9P0  Var_56    H6   C3   N2   C4   -146.97  30.0  3
 9P0  Var_57    H31  C43  C41  O42     6.60  30.0  3
 9P0  Var_58    H32  C43  C41  O42   127.44  30.0  3
 9P0  Var_59    H33  C43  C41  O42  -113.10  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
 9P0  chir_01  C30  N32  C44  C29  negativ
 9P0  chir_02  C35  N40  C33  C37  positiv
 9P0  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
 9P0  plan-1  C10  0.020
 9P0  plan-1  C11  0.020
 9P0  plan-1  C12  0.020
 9P0  plan-1  C13  0.020
 9P0  plan-1  C14  0.020
 9P0  plan-1  C15  0.020
 9P0  plan-1  C16  0.020
 9P0  plan-1  C17  0.020
 9P0  plan-1  C26  0.020
 9P0  plan-1  H11  0.020
 9P0  plan-1  H12  0.020
 9P0  plan-1  H13  0.020
 9P0  plan-2  C20  0.020
 9P0  plan-2  O24  0.020
 9P0  plan-2  O25  0.020
 9P0  plan-2  C23  0.020
 9P0  plan-3  C12  0.020
 9P0  plan-3  O28  0.020
 9P0  plan-3  C26  0.020
 9P0  plan-3  O27  0.020
 9P0  plan-4  C16  0.020
 9P0  plan-4  C19  0.020
 9P0  plan-4  C20  0.020
 9P0  plan-4  C21  0.020
 9P0  plan-4  C22  0.020
 9P0  plan-4  C17  0.020
 9P0  plan-4  C18  0.020
 9P0  plan-4  H15  0.020
 9P0  plan-4  H16  0.020
 9P0  plan-4  H20  0.020
 9P0  plan-4  C23  0.020
 9P0  plan-4  H14  0.020
 9P0  plan-5  C1   0.020
 9P0  plan-5  C3   0.020
 9P0  plan-5  O5   0.020
 9P0  plan-5  N2   0.020
 9P0  plan-5  C4   0.020
 9P0  plan-5  C6   0.020
 9P0  plan-6  C35  0.020
 9P0  plan-6  C39  0.020
 9P0  plan-6  N40  0.020
 9P0  plan-6  C41  0.020
 9P0  plan-6  O42  0.020
 9P0  plan-6  C43  0.020
 9P0  plan-7  C30  0.020
 9P0  plan-7  C6   0.020
 9P0  plan-7  C44  0.020
 9P0  plan-7  O45  0.020
 9P0  plan-7  N46  0.020
 9P0  plan-7  H34  0.020
 9P0  plan-8  C30  0.020
 9P0  plan-8  C33  0.020
 9P0  plan-8  C35  0.020
 9P0  plan-8  N32  0.020
 9P0  plan-8  O34  0.020
 9P0  plan-8  H24  0.020

