# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 00:49:55 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  77  43  .  2022-09-16  2022-11-17
;
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  -0.523  -20.0990  25.4666  -28.6534
 9P0  C3   C  CH3   0  -0.540  -19.2299  25.7892  -26.3555
 9P0  O5   O  O     0  -0.492  -22.4968  24.9554  -27.5998
 9P0  C8   C  CH2   0  -0.563  -23.3298  24.8672  -25.0209
 9P0  C10  C  CH2   0  -0.675  -23.8274  22.7393  -23.2727
 9P0  C11  C  CR6   0   0.106  -24.3917  22.2947  -21.9521
 9P0  C12  C  CR6   0  -0.097  -23.6360  22.1187  -20.7764
 9P0  C13  C  CR16  0  -0.255  -24.2709  21.7258  -19.5964
 9P0  C14  C  CR16  0  -0.237  -25.6327  21.5037  -19.5535
 9P0  C15  C  CR16  0  -0.260  -26.3859  21.6961  -20.6984
 9P0  C16  C  CR6   0   0.058  -25.7798  22.0973  -21.8825
 9P0  C19  C  CR16  0  -0.249  -28.0159  23.7762  -24.4161
 9P0  C20  C  CR6   0  -0.086  -28.3371  22.7149  -25.2597
 9P0  C21  C  CR16  0  -0.242  -27.8118  21.4514  -24.9972
 9P0  C22  C  CR16  0  -0.255  -26.9807  21.2526  -23.9084
 9P0  O28  O  O2    0  -0.467  -21.4899  22.3830  -21.7624
 9P0  C30  C  CH1   0  -0.220  -19.6099  22.8468  -23.1213
 9P0  C33  C  C     0   0.549  -19.0760  21.4808  -25.0698
 9P0  C35  C  CH1   0  -0.175  -19.3775  20.1804  -25.8001
 9P0  N2   N  NT    0  -0.447  -20.3558  25.5105  -27.2243
 9P0  C4   C  C     0   0.597  -21.5897  25.1743  -26.8080
 9P0  C6   C  CH1   0  -0.232  -21.8372  25.0625  -25.2936
 9P0  S9   S  S2    0   0.007  -23.7055  24.5606  -23.2727
 9P0  C17  C  CR6   0  -0.008  -26.6522  22.3130  -23.0671
 9P0  C18  C  CR16  0  -0.239  -27.1784  23.5746  -23.3309
 9P0  O24  O  OH1   0  -0.592  -29.6920  24.1162  -26.5625
 9P0  O25  O  O     0  -0.430  -29.5029  21.9885  -27.2011
 9P0  C26  C  C     0   0.581  -22.1634  22.3280  -20.6248
 9P0  O27  O  O     0  -0.431  -21.6249  22.4215  -19.5498
 9P0  C29  C  CH2   0  -0.201  -20.0763  22.5910  -21.7013
 9P0  N32  N  NH1   0  -0.657  -19.7832  21.6775  -23.9413
 9P0  O34  O  O     0  -0.464  -18.2322  22.2622  -25.4727
 9P0  C37  C  CH2   0  -0.475  -18.1727  19.2318  -25.7933
 9P0  C38  C  CH2   0  -0.476  -18.2811  18.5138  -27.1339
 9P0  C39  C  CH2   0  -0.267  -18.7557  19.6132  -28.0734
 9P0  N40  N  NT    0  -0.459  -19.6096  20.4255  -27.2137
 9P0  C41  C  C     0   0.551  -20.5702  21.2725  -27.6110
 9P0  O42  O  O     0  -0.512  -21.2680  21.8696  -26.7922
 9P0  C43  C  CH3   0  -0.798  -20.7584  21.4476  -29.0932
 9P0  C44  C  C     0   0.567  -20.2955  24.1173  -23.6427
 9P0  O45  O  O     0  -0.485  -20.1214  25.1639  -23.0390
 9P0  N46  N  NH1   0  -0.650  -21.0491  23.9871  -24.7419
 9P0  H1   H  HCH3  0   0.245  -19.0827  25.8028  -28.8387
 9P0  H2   H  HCH3  0   0.246  -20.1977  24.4543  -29.0483
 9P0  H3   H  HCH3  0   0.244  -20.7790  26.1162  -29.2035
 9P0  H4   H  HCH3  0   0.254  -19.5458  26.2085  -25.4049
 9P0  H5   H  HCH3  0   0.242  -18.6309  24.8981  -26.1605
 9P0  H6   H  HCH3  0   0.256  -18.5934  26.5330  -26.8314
 9P0  H7   H  HCH2  0   0.290  -23.8749  25.7641  -25.3149
 9P0  H8   H  HCH2  0   0.280  -23.7338  24.0397  -25.6043
 9P0  H9   H  HCH2  0   0.295  -24.5059  22.4578  -24.0762
 9P0  H10  H  HCH2  0   0.299  -22.8629  22.2972  -23.4893
 9P0  H11  H  HCR6  0   0.269  -23.6845  21.5885  -18.6990
 9P0  H12  H  HCR6  0   0.267  -26.1048  21.1891  -18.6327
 9P0  H13  H  HCR6  0   0.263  -27.4568  21.5383  -20.6773
 9P0  H14  H  HCR6  0   0.268  -28.4116  24.7663  -24.5942
 9P0  H15  H  HCR6  0   0.266  -28.0542  20.6188  -25.6438
 9P0  H16  H  HCR6  0   0.261  -26.5769  20.2671  -23.7136
 9P0  H17  H  HCH1  0   0.310  -18.5431  23.0795  -23.0612
 9P0  H18  H  HCH1  0   0.280  -20.2508  19.6876  -25.3596
 9P0  H19  H  HCH1  0   0.293  -21.5235  25.9872  -24.8062
 9P0  H20  H  HCR6  0   0.257  -26.9312  24.4051  -22.6836
 9P0  H21  H  HOH1  0   0.485  -30.2628  24.1756  -27.3433
 9P0  H22  H  HCH2  0   0.274  -19.5822  21.7080  -21.2907
 9P0  H23  H  HCH2  0   0.271  -19.8345  23.4483  -21.0744
 9P0  H24  H  HNH1  0   0.416  -20.5053  21.0137  -23.7047
 9P0  H25  H  HCH2  0   0.267  -18.1963  18.5616  -24.9360
 9P0  H26  H  HCH2  0   0.253  -17.2432  19.8022  -25.7519
 9P0  H27  H  HCH2  0   0.246  -19.0253  17.7166  -27.0831
 9P0  H28  H  HCH2  0   0.260  -17.3387  18.0730  -27.4553
 9P0  H29  H  HCH2  0   0.247  -17.9152  20.2020  -28.4518
 9P0  H30  H  HCH2  0   0.263  -19.3082  19.2231  -28.9272
 9P0  H31  H  HCH3  0   0.269  -21.4696  22.2486  -29.2779
 9P0  H32  H  HCH3  0   0.265  -19.8191  21.6863  -29.5928
 9P0  H33  H  HCH3  0   0.275  -21.1431  20.5321  -29.5462
 9P0  H34  H  HNH1  0   0.439  -21.1294  23.0838  -25.1961
 9P0  C23  C  C     0   0.527  -29.2262  22.8804  -26.4364

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    1.504  0.020  1.504
 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    1.341  0.020  1.341
 9P0  C41  O42  double    1.230  0.020  1.230
 9P0  O5   C4   double    1.224  0.020  1.224
 9P0  O25  C23  double    1.207  0.020  1.207
 9P0  C38  C37  single    1.525  0.020  1.525
 9P0  N40  C35  single    1.453  0.020  1.453
 9P0  N2   C4   single    1.345  0.020  1.345
 9P0  N2   C3   single    1.449  0.020  1.449
 9P0  C4   C6   single    1.539  0.020  1.539
 9P0  O24  C23  single    1.327  0.020  1.327
 9P0  C23  C20  single    1.484  0.020  1.484
 9P0  C37  C35  single    1.533  0.020  1.533
 9P0  C35  C33  single    1.522  0.020  1.522
 9P0  O34  C33  double    1.219  0.020  1.219
 9P0  C6   C8   single    1.530  0.020  1.530
 9P0  C6   N46  single    1.443  0.020  1.443
 9P0  C33  N32  single    1.346  0.020  1.346
 9P0  C20  C21  aromatic  1.393  0.020  1.393
 9P0  C20  C19  aromatic  1.393  0.020  1.393
 9P0  C8   S9   single    1.814  0.020  1.814
 9P0  C21  C22  aromatic  1.384  0.020  1.384
 9P0  N46  C44  single    1.339  0.020  1.339
 9P0  C19  C18  aromatic  1.386  0.020  1.386
 9P0  N32  C30  single    1.439  0.020  1.439
 9P0  C22  C17  aromatic  1.393  0.020  1.393
 9P0  C44  C30  single    1.535  0.020  1.535
 9P0  C44  O45  double    1.221  0.020  1.221
 9P0  S9   C10  single    1.825  0.020  1.825
 9P0  C10  C11  single    1.503  0.020  1.503
 9P0  C18  C17  aromatic  1.392  0.020  1.392
 9P0  C30  C29  single    1.516  0.020  1.516
 9P0  C17  C16  single    1.487  0.020  1.487
 9P0  C11  C16  single    1.404  0.020  1.404
 9P0  C11  C12  aromatic  1.409  0.020  1.409
 9P0  C16  C15  aromatic  1.389  0.020  1.389
 9P0  C29  O28  single    1.430  0.020  1.430
 9P0  O28  C26  single    1.323  0.020  1.323
 9P0  C12  C26  single    1.495  0.020  1.495
 9P0  C12  C13  single    1.396  0.020  1.396
 9P0  C15  C14  aromatic  1.384  0.020  1.384
 9P0  C26  O27  double    1.206  0.020  1.206
 9P0  C13  C14  aromatic  1.380  0.020  1.380
 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  O24  H21  single    0.850  0.020  0.980
 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   108.30  3.000
 9P0  H3   C1   H1   108.26  3.000
 9P0  H2   C1   H1   108.06  3.000
 9P0  H3   C1   N2   111.62  3.000
 9P0  H2   C1   N2   111.60  3.000
 9P0  H1   C1   N2   108.89  3.000
 9P0  H6   C3   H5   108.37  3.000
 9P0  H6   C3   H4   106.80  3.000
 9P0  H5   C3   H4   108.57  3.000
 9P0  H6   C3   N2   108.88  3.000
 9P0  H5   C3   N2   112.12  3.000
 9P0  H4   C3   N2   111.90  3.000
 9P0  H8   C8   H7   107.15  3.000
 9P0  H8   C8   S9   108.10  3.000
 9P0  H7   C8   S9   107.18  3.000
 9P0  H8   C8   C6   111.30  3.000
 9P0  H7   C8   C6   109.56  3.000
 9P0  S9   C8   C6   113.29  3.000
 9P0  H10  C10  H9   107.57  3.000
 9P0  H10  C10  S9   110.36  3.000
 9P0  H9   C10  S9   107.44  3.000
 9P0  H10  C10  C11  112.91  3.000
 9P0  H9   C10  C11  109.75  3.000
 9P0  S9   C10  C11  108.67  3.000
 9P0  C16  C11  C12  118.13  3.000
 9P0  C12  C11  C10  124.66  3.000
 9P0  C16  C11  C10  117.15  3.000
 9P0  C26  C12  C13  113.67  3.000
 9P0  C13  C12  C11  119.77  3.000
 9P0  C26  C12  C11  126.55  3.000
 9P0  H11  C13  C14  119.28  3.000
 9P0  H11  C13  C12  119.38  3.000
 9P0  C14  C13  C12  121.33  3.000
 9P0  H12  C14  C15  120.48  3.000
 9P0  H12  C14  C13  120.25  3.000
 9P0  C15  C14  C13  119.26  3.000
 9P0  H13  C15  C16  119.35  3.000
 9P0  H13  C15  C14  120.13  3.000
 9P0  C16  C15  C14  120.52  3.000
 9P0  C17  C16  C15  117.70  3.000
 9P0  C15  C16  C11  120.95  3.000
 9P0  C17  C16  C11  121.35  3.000
 9P0  H14  C19  C18  118.92  3.000
 9P0  H14  C19  C20  120.90  3.000
 9P0  C18  C19  C20  120.18  3.000
 9P0  C23  C20  C21  118.45  3.000
 9P0  C21  C20  C19  119.32  3.000
 9P0  C23  C20  C19  122.23  3.000
 9P0  H15  C21  C22  119.61  3.000
 9P0  H15  C21  C20  120.06  3.000
 9P0  C22  C21  C20  120.32  3.000
 9P0  H16  C22  C17  119.76  3.000
 9P0  H16  C22  C21  119.75  3.000
 9P0  C17  C22  C21  120.49  3.000
 9P0  C29  O28  C26  118.19  3.000
 9P0  H17  C30  C44  106.16  3.000
 9P0  H17  C30  N32  108.77  3.000
 9P0  C44  C30  N32  115.17  3.000
 9P0  H17  C30  C29  106.53  3.000
 9P0  C44  C30  C29  108.68  3.000
 9P0  N32  C30  C29  111.08  3.000
 9P0  O34  C33  N32  123.18  3.000
 9P0  N32  C33  C35  115.03  3.000
 9P0  O34  C33  C35  121.77  3.000
 9P0  H18  C35  N40  109.86  3.000
 9P0  H18  C35  C37  110.26  3.000
 9P0  N40  C35  C37  103.54  3.000
 9P0  H18  C35  C33  110.46  3.000
 9P0  C37  C35  C33  111.77  3.000
 9P0  N40  C35  C33  110.75  3.000
 9P0  C4   N2   C3   125.12  3.000
 9P0  C3   N2   C1   117.27  3.000
 9P0  C4   N2   C1   117.33  3.000
 9P0  C6   C4   N2   118.06  3.000
 9P0  C6   C4   O5   120.31  3.000
 9P0  N2   C4   O5   121.63  3.000
 9P0  H19  C6   N46  107.68  3.000
 9P0  H19  C6   C4   109.38  3.000
 9P0  N46  C6   C4   110.03  3.000
 9P0  H19  C6   C8   108.01  3.000
 9P0  N46  C6   C8   111.69  3.000
 9P0  C4   C6   C8   109.98  3.000
 9P0  C10  S9   C8   100.51  3.000
 9P0  C18  C17  C22  119.10  3.000
 9P0  C18  C17  C16  120.28  3.000
 9P0  C22  C17  C16  120.60  3.000
 9P0  H20  C18  C17  119.74  3.000
 9P0  H20  C18  C19  119.68  3.000
 9P0  C17  C18  C19  120.58  3.000
 9P0  H21  O24  C23  109.90  3.000
 9P0  O27  C26  O28  122.41  3.000
 9P0  O27  C26  C12  122.75  3.000
 9P0  O28  C26  C12  114.83  3.000
 9P0  H23  C29  H22  108.63  3.000
 9P0  H23  C29  C30  109.75  3.000
 9P0  H22  C29  C30  110.45  3.000
 9P0  H23  C29  O28  111.01  3.000
 9P0  H22  C29  O28  110.22  3.000
 9P0  C30  C29  O28  106.78  3.000
 9P0  H24  N32  C33  118.45  3.000
 9P0  H24  N32  C30  119.16  3.000
 9P0  C33  N32  C30  122.23  3.000
 9P0  H26  C37  H25  108.09  3.000
 9P0  H26  C37  C38  109.87  3.000
 9P0  H25  C37  C38  113.64  3.000
 9P0  H26  C37  C35  110.25  3.000
 9P0  H25  C37  C35  111.56  3.000
 9P0  C38  C37  C35  103.39  3.000
 9P0  H28  C38  H27  107.94  3.000
 9P0  H28  C38  C39  112.34  3.000
 9P0  H27  C38  C39  110.10  3.000
 9P0  H28  C38  C37  112.87  3.000
 9P0  H27  C38  C37  110.57  3.000
 9P0  C39  C38  C37  102.99  3.000
 9P0  H30  C39  H29  108.14  3.000
 9P0  H30  C39  N40  111.37  3.000
 9P0  H29  C39  N40  110.72  3.000
 9P0  H30  C39  C38  112.54  3.000
 9P0  H29  C39  C38  111.27  3.000
 9P0  N40  C39  C38  102.76  3.000
 9P0  C41  N40  C39  126.61  3.000
 9P0  C41  N40  C35  120.61  3.000
 9P0  C39  N40  C35  112.69  3.000
 9P0  C43  C41  O42  121.89  3.000
 9P0  O42  C41  N40  121.04  3.000
 9P0  C43  C41  N40  117.07  3.000
 9P0  H33  C43  H32  107.28  3.000
 9P0  H33  C43  H31  108.48  3.000
 9P0  H32  C43  H31  108.93  3.000
 9P0  H33  C43  C41  110.82  3.000
 9P0  H32  C43  C41  111.67  3.000
 9P0  H31  C43  C41  109.58  3.000
 9P0  N46  C44  O45  124.72  3.000
 9P0  O45  C44  C30  118.55  3.000
 9P0  N46  C44  C30  116.73  3.000
 9P0  H34  N46  C44  119.92  3.000
 9P0  H34  N46  C6   116.70  3.000
 9P0  C44  N46  C6   123.28  3.000
 9P0  O25  C23  O24  123.21  3.000
 9P0  O24  C23  C20  112.93  3.000
 9P0  O25  C23  C20  123.86  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  H21  O24  C23  C20   180.00   0.0  0
 9P0  CONST_56  O5   C4   N2   C1      0.00   0.0  0
 9P0  CONST_57  O5   C4   N2   C3    180.00   0.0  0
 9P0  CONST_58  H24  N32  C33  O34   180.00   0.0  0
 9P0  CONST_59  H21  O24  C23  O25     0.00   0.0  0
 9P0  Var_01    C11  C10  S9   C8   -169.47  30.0  1
 9P0  Var_02    C6   C8   S9   C10   -97.67  30.0  1
 9P0  Var_03    O28  C26  C12  C11   -16.28  30.0  1
 9P0  Var_04    S9   C10  C11  C12   -83.13  30.0  1
 9P0  Var_05    C29  O28  C26  C12   179.55  30.0  1
 9P0  Var_06    O28  C26  C12  C13   164.53  30.0  1
 9P0  Var_07    S9   C10  C11  C16    94.10  30.0  1
 9P0  Var_08    C26  O28  C29  C30  -170.53  30.0  1
 9P0  Var_09    C38  C39  N40  C35    17.69  30.0  1
 9P0  Var_10    C39  C38  C37  C35    38.03  30.0  1
 9P0  Var_11    N40  C39  C38  C37   -33.93  30.0  1
 9P0  Var_12    O27  C26  C12  C11   164.69  30.0  1
 9P0  Var_13    O27  C26  C12  C13   -14.51  30.0  1
 9P0  Var_14    C29  O28  C26  O27    -1.42  30.0  1
 9P0  Var_15    C41  N40  C39  C38  -158.99  30.0  1
 9P0  Var_16    H9   C10  S9   C8    -50.78  30.0  1
 9P0  Var_17    H10  C10  S9   C8     66.22  30.0  1
 9P0  Var_18    H7   C8   S9   C10   141.37  30.0  1
 9P0  Var_19    H8   C8   S9   C10    26.16  30.0  1
 9P0  Var_20    H9   C10  C11  C12   159.65  30.0  1
 9P0  Var_21    H10  C10  C11  C12    39.66  30.0  1
 9P0  Var_22    H9   C10  C11  C16   -23.12  30.0  1
 9P0  Var_23    H10  C10  C11  C16  -143.11  30.0  1
 9P0  Var_24    H29  C39  N40  C35  -101.23  30.0  1
 9P0  Var_25    H30  C39  N40  C35   138.40  30.0  1
 9P0  Var_26    H27  C38  C37  C35   -79.56  30.0  1
 9P0  Var_27    H28  C38  C37  C35   159.41  30.0  1
 9P0  Var_28    H22  C29  O28  C26    69.47  30.0  1
 9P0  Var_29    H23  C29  O28  C26   -50.93  30.0  1
 9P0  Var_30    H29  C39  C38  C37    84.59  30.0  1
 9P0  Var_31    H30  C39  C38  C37  -153.84  30.0  1
 9P0  Var_32    H25  C37  C38  C39   159.13  30.0  1
 9P0  Var_33    H26  C37  C38  C39   -79.63  30.0  1
 9P0  Var_34    H27  C38  C39  N40    84.00  30.0  1
 9P0  Var_35    H28  C38  C39  N40  -155.67  30.0  1
 9P0  Var_36    O25  C23  C20  C19   178.50  30.0  2
 9P0  Var_37    O24  C23  C20  C19    -1.64  30.0  2
 9P0  Var_38    O25  C23  C20  C21    -1.57  30.0  2
 9P0  Var_39    O24  C23  C20  C21   178.29  30.0  2
 9P0  Var_40    H29  C39  N40  C41    82.10  30.0  1
 9P0  Var_41    H30  C39  N40  C41   -38.27  30.0  1
 9P0  Var_42    H31  C43  C41  N40  -172.64  30.0  3
 9P0  Var_43    H32  C43  C41  N40   -51.86  30.0  3
 9P0  Var_44    H33  C43  C41  N40    67.68  30.0  3
 9P0  Var_45    H4   C3   N2   C1    155.99  30.0  3
 9P0  Var_46    H5   C3   N2   C1    -81.74  30.0  3
 9P0  Var_47    H6   C3   N2   C1     38.17  30.0  3
 9P0  Var_48    H1   C1   N2   C3     -8.14  30.0  3
 9P0  Var_49    H2   C1   N2   C3    111.07  30.0  3
 9P0  Var_50    H3   C1   N2   C3   -127.59  30.0  3
 9P0  Var_51    H1   C1   N2   C4    177.55  30.0  3
 9P0  Var_52    H2   C1   N2   C4    -63.24  30.0  3
 9P0  Var_53    H3   C1   N2   C4     58.10  30.0  3
 9P0  Var_54    H4   C3   N2   C4    -30.19  30.0  3
 9P0  Var_55    H5   C3   N2   C4     92.08  30.0  3
 9P0  Var_56    H6   C3   N2   C4   -148.01  30.0  3
 9P0  Var_57    H31  C43  C41  O42     7.82  30.0  3
 9P0  Var_58    H32  C43  C41  O42   128.59  30.0  3
 9P0  Var_59    H33  C43  C41  O42  -111.87  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  H21  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  H14  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-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

