# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 23 00:48:43 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: 5-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-{[(R)-hydroxy({4-[(trifluoroacetyl)amino]phenyl}methyl)phosphoryl]oxy}-3-(4-nitrophenyl)propyl]oxy}-5-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
#
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
 9T0  9T0  "5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid"  ligand  70  45  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9T0
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
 9T0  O10  O   OH1    0  -0.595   4.5470  -15.7587  -78.9225
 9T0  C25  C   C      0   0.533   3.5979  -16.4258  -79.5742
 9T0  O11  O   O      0  -0.439   2.6474  -15.8858  -80.0807
 9T0  C24  C   CH2    0  -0.563   3.8116  -17.9167  -79.5493
 9T0  C23  C   CH2    0  -0.451   5.2469  -18.4202  -79.4485
 9T0  C22  C   CH2    0  -0.625   6.0814  -18.2531  -80.7275
 9T0  C21  C   C      0   0.551   6.1992  -16.8281  -81.2113
 9T0  O9   O   O      0  -0.430   5.4227  -16.3454  -81.9954
 9T0  O5   O   O2     0  -0.427   7.1884  -16.0523  -80.7623
 9T0  C12  C   CH2    0  -0.169   8.1309  -16.5202  -79.8087
 9T0  C11  C   CH1    0  -0.152   8.7720  -15.3042  -79.1563
 9T0  N1   N   NH1    0  -0.620   7.7731  -14.5046  -78.4903
 9T0  C13  C   C      0   0.600   7.6610  -13.1799  -78.6521
 9T0  O6   O   O      0  -0.435   8.3388  -12.4951  -79.3865
 9T0  C14  C   CH1    0  -0.430   6.5573  -12.5601  -77.7928
 9T0  CL2  CL  CL     0  -0.048   7.2922  -11.3723  -76.7054
 9T0  CL1  CL  CL     0  -0.052   5.3837  -11.7773  -78.8646
 9T0  C10  C   CH1    0  -0.030   9.8785  -15.7437  -78.1846
 9T0  C15  C   CR6    0   0.130  10.5973  -14.5616  -77.5950
 9T0  C16  C   CR16   0  -0.271  10.0637  -13.8557  -76.5226
 9T0  C17  C   CR16   0  -0.245  10.7076  -12.7368  -76.0293
 9T0  C18  C   CR6    0   0.233  11.9057  -12.3411  -76.6040
 9T0  N2   N   N      1   0.332  12.5955  -11.1770  -76.0742
 9T0  O8   O   O      0  -0.368  13.6500  -10.8632  -76.5713
 9T0  O7   O   O     -1  -0.384  12.0782  -10.5780  -75.1577
 9T0  C19  C   CR16   0  -0.254  12.4655  -13.0340  -77.6674
 9T0  C20  C   CR16   0  -0.296  11.7985  -14.1415  -78.1586
 9T0  O4   O   O2     0  -0.608   9.2746  -16.5156  -77.1521
 9T0  P93  P   P      0   1.389   9.8401  -17.9654  -76.6983
 9T0  O2   O   OH1    0  -0.729   8.6078  -18.9609  -76.9502
 9T0  O3   O   O      0  -0.695  11.1163  -18.3262  -77.3627
 9T0  C9   C   CH2    0  -0.799   9.8604  -17.8713  -74.8967
 9T0  C8   C   CR6    0   0.103  10.6110  -16.6671  -74.4028
 9T0  C7   C   CR16   0  -0.294   9.9671  -15.7074  -73.6338
 9T0  C6   C   CR16   0  -0.282  10.6181  -14.5698  -73.1805
 9T0  C5   C   CR16   0  -0.270  11.9562  -16.4668  -74.7059
 9T0  C4   C   CR16   0  -0.323  12.6156  -15.3311  -74.2769
 9T0  C3   C   CR6    0   0.362  11.9526  -14.3665  -73.5189
 9T0  N3   N   NH1    0  -0.747  12.6983  -13.2359  -73.1513
 9T0  C2   C   C      0   0.346  12.2659  -12.1228  -72.5387
 9T0  O1   O   O      0  -0.428  11.1408  -11.8751  -72.1691
 9T0  C1   C   CT     0   0.963  13.3788  -11.1009  -72.2348
 9T0  F1   F   F      0  -0.304  13.9264  -11.3819  -71.0489
 9T0  F2   F   F      0  -0.299  14.3571  -11.1060  -73.1428
 9T0  F3   F   F      0  -0.290  12.8756   -9.8779  -72.1745
 9T0  H1   H   HOH1   0   0.473   4.3615  -14.8078  -78.9554
 9T0  H2   H   HCH2   0   0.295   3.2549  -18.2840  -78.6804
 9T0  H3   H   HCH2   0   0.273   3.3126  -18.3396  -80.4225
 9T0  H4   H   HCH2   0   0.270   5.2055  -19.4912  -79.2475
 9T0  H5   H   HCH2   0   0.252   5.7481  -17.9786  -78.5864
 9T0  H6   H   HCH2   0   0.287   5.5973  -18.8115  -81.5294
 9T0  H7   H   HCH2   0   0.287   7.0604  -18.7091  -80.5715
 9T0  H8   H   HCH2   0   0.251   7.6479  -17.1354  -79.0496
 9T0  H9   H   HCH2   0   0.267   8.9019  -17.1206  -80.2995
 9T0  H10  H   HCH1   0   0.307   9.2409  -14.6893  -79.9263
 9T0  H11  H   HNH1   0   0.420   7.1633  -14.9722  -77.8352
 9T0  H12  H   HCH1   0   0.365   6.0178  -13.2797  -77.1808
 9T0  H13  H   HCH1   0   0.285  10.5941  -16.3483  -78.7502
 9T0  H14  H   HCR6   0   0.277   9.1453  -14.1719  -76.0502
 9T0  H15  H   HCR6   0   0.299  10.2751  -12.1902  -75.2046
 9T0  H16  H   HCR6   0   0.296  13.4022  -12.7287  -78.1102
 9T0  H17  H   HCR6   0   0.273  12.2260  -14.6915  -78.9875
 9T0  H18  H   HOH1   0   0.496   8.5837  -19.3510  -77.8361
 9T0  H19  H   HCH2   0   0.309   8.8330  -17.8590  -74.5290
 9T0  H20  H   HCH2   0   0.311  10.3162  -18.8009  -74.5437
 9T0  H21  H   HCR6   0   0.259   8.9229  -15.8412  -73.3784
 9T0  H22  H   HCR6   0   0.284  10.0711  -13.8552  -72.5886
 9T0  H23  H   HCR6   0   0.262  12.5004  -17.1978  -75.2899
 9T0  H24  H   HCR6   0   0.276  13.6575  -15.1895  -74.5398
 9T0  H25  H   HNH1   0   0.432  13.6693  -13.2728  -73.4285

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
 9T0  O9   C21  double    1.204  0.020  1.204
 9T0  O11  C25  double    1.205  0.020  1.205
 9T0  C21  O5   single    1.335  0.020  1.335
 9T0  C21  C22  single    1.509  0.020  1.509
 9T0  O5   C12  single    1.420  0.020  1.420
 9T0  C22  C23  single    1.536  0.020  1.536
 9T0  C24  C25  single    1.506  0.020  1.506
 9T0  C24  C23  single    1.524  0.020  1.524
 9T0  C25  O10  single    1.331  0.020  1.331
 9T0  O6   C13  double    1.211  0.020  1.211
 9T0  C12  C11  single    1.522  0.020  1.522
 9T0  CL1  C14  single    1.772  0.020  1.772
 9T0  C11  N1   single    1.442  0.020  1.442
 9T0  C11  C10  single    1.537  0.020  1.537
 9T0  C13  N1   single    1.339  0.020  1.339
 9T0  C13  C14  single    1.530  0.020  1.530
 9T0  C20  C19  aromatic  1.383  0.020  1.383
 9T0  C20  C15  aromatic  1.392  0.020  1.392
 9T0  C14  CL2  single    1.770  0.020  1.770
 9T0  C10  C15  single    1.504  0.020  1.504
 9T0  C10  O4   single    1.424  0.020  1.424
 9T0  C19  C18  aromatic  1.387  0.020  1.387
 9T0  O3   P93  double    1.483  0.020  1.483
 9T0  C15  C16  aromatic  1.390  0.020  1.390
 9T0  O4   P93  single    1.621  0.020  1.621
 9T0  O8   N2   double    1.207  0.020  1.207
 9T0  O2   P93  single    1.604  0.020  1.604
 9T0  P93  C9   single    1.804  0.020  1.804
 9T0  C18  N2   single    1.453  0.020  1.453
 9T0  C18  C17  aromatic  1.386  0.020  1.386
 9T0  C16  C17  aromatic  1.382  0.020  1.382
 9T0  N2   O7   single    1.211  0.020  1.211
 9T0  C5   C4   aromatic  1.382  0.020  1.382
 9T0  C5   C8   aromatic  1.393  0.020  1.393
 9T0  C9   C8   single    1.502  0.020  1.502
 9T0  C4   C3   aromatic  1.394  0.020  1.394
 9T0  C8   C7   aromatic  1.388  0.020  1.388
 9T0  C3   N3   single    1.403  0.020  1.403
 9T0  C3   C6   aromatic  1.392  0.020  1.392
 9T0  N3   C2   single    1.342  0.020  1.342
 9T0  F2   C1   single    1.335  0.020  1.335
 9T0  C7   C6   aromatic  1.387  0.020  1.387
 9T0  C2   C1   single    1.541  0.020  1.541
 9T0  C2   O1   double    1.210  0.020  1.210
 9T0  C1   F3   single    1.324  0.020  1.324
 9T0  C1   F1   single    1.336  0.020  1.336
 9T0  O10  H1   single    0.850  0.020  0.980
 9T0  C24  H2   single    0.970  0.020  1.090
 9T0  C24  H3   single    0.970  0.020  1.090
 9T0  C23  H4   single    0.970  0.020  1.090
 9T0  C23  H5   single    0.970  0.020  1.090
 9T0  C22  H6   single    0.970  0.020  1.090
 9T0  C22  H7   single    0.970  0.020  1.090
 9T0  C12  H8   single    0.970  0.020  1.090
 9T0  C12  H9   single    0.970  0.020  1.090
 9T0  C11  H10  single    0.970  0.020  1.090
 9T0  N1   H11  single    0.860  0.020  1.020
 9T0  C14  H12  single    0.970  0.020  1.090
 9T0  C10  H13  single    0.970  0.020  1.090
 9T0  C16  H14  single    0.930  0.020  1.080
 9T0  C17  H15  single    0.930  0.020  1.080
 9T0  C19  H16  single    0.930  0.020  1.080
 9T0  C20  H17  single    0.930  0.020  1.080
 9T0  O2   H18  single    0.850  0.020  0.980
 9T0  C9   H19  single    0.970  0.020  1.090
 9T0  C9   H20  single    0.970  0.020  1.090
 9T0  C7   H21  single    0.930  0.020  1.080
 9T0  C6   H22  single    0.930  0.020  1.080
 9T0  C5   H23  single    0.930  0.020  1.080
 9T0  C4   H24  single    0.930  0.020  1.080
 9T0  N3   H25  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
 9T0  H1   O10  C25  109.79  3.000
 9T0  C24  C25  O11  124.22  3.000
 9T0  C24  C25  O10  112.76  3.000
 9T0  O11  C25  O10  122.95  3.000
 9T0  H3   C24  H2   105.81  3.000
 9T0  H3   C24  C23  110.83  3.000
 9T0  H2   C24  C23  108.38  3.000
 9T0  H3   C24  C25  107.79  3.000
 9T0  H2   C24  C25  105.84  3.000
 9T0  C23  C24  C25  117.49  3.000
 9T0  H5   C23  H4   105.63  3.000
 9T0  H5   C23  C22  111.37  3.000
 9T0  H4   C23  C22  106.31  3.000
 9T0  H5   C23  C24  110.57  3.000
 9T0  H4   C23  C24  107.51  3.000
 9T0  C22  C23  C24  114.86  3.000
 9T0  H7   C22  H6   106.82  3.000
 9T0  H7   C22  C21  111.73  3.000
 9T0  H6   C22  C21  106.40  3.000
 9T0  H7   C22  C23  108.84  3.000
 9T0  H6   C22  C23  108.39  3.000
 9T0  C21  C22  C23  114.32  3.000
 9T0  O5   C21  O9   117.63  3.000
 9T0  O5   C21  C22  119.92  3.000
 9T0  O9   C21  C22  122.45  3.000
 9T0  C12  O5   C21  121.75  3.000
 9T0  H9   C12  H8   108.37  3.000
 9T0  H9   C12  C11  109.52  3.000
 9T0  H8   C12  C11  109.82  3.000
 9T0  H9   C12  O5   110.34  3.000
 9T0  H8   C12  O5   111.07  3.000
 9T0  C11  C12  O5   107.71  3.000
 9T0  H10  C11  C10  107.33  3.000
 9T0  H10  C11  N1   108.12  3.000
 9T0  C10  C11  N1   111.42  3.000
 9T0  H10  C11  C12  109.19  3.000
 9T0  C10  C11  C12  110.24  3.000
 9T0  N1   C11  C12  110.44  3.000
 9T0  H11  N1   C13  119.07  3.000
 9T0  H11  N1   C11  117.45  3.000
 9T0  C13  N1   C11  123.40  3.000
 9T0  C14  C13  O6   121.00  3.000
 9T0  C14  C13  N1   113.15  3.000
 9T0  O6   C13  N1   125.84  3.000
 9T0  H12  C14  CL1  107.70  3.000
 9T0  H12  C14  CL2  107.71  3.000
 9T0  CL1  C14  CL2  110.50  3.000
 9T0  H12  C14  C13  113.94  3.000
 9T0  CL2  C14  C13  108.51  3.000
 9T0  CL1  C14  C13  108.48  3.000
 9T0  H13  C10  O4   110.65  3.000
 9T0  H13  C10  C15  108.93  3.000
 9T0  O4   C10  C15  110.16  3.000
 9T0  H13  C10  C11  107.58  3.000
 9T0  O4   C10  C11  107.95  3.000
 9T0  C15  C10  C11  111.54  3.000
 9T0  C20  C15  C16  119.36  3.000
 9T0  C16  C15  C10  121.20  3.000
 9T0  C20  C15  C10  119.41  3.000
 9T0  H14  C16  C17  118.50  3.000
 9T0  H14  C16  C15  121.00  3.000
 9T0  C17  C16  C15  120.50  3.000
 9T0  H15  C17  C18  121.22  3.000
 9T0  H15  C17  C16  119.72  3.000
 9T0  C18  C17  C16  119.06  3.000
 9T0  C19  C18  N2   119.21  3.000
 9T0  N2   C18  C17  119.19  3.000
 9T0  C19  C18  C17  121.60  3.000
 9T0  O7   N2   O8   123.80  3.000
 9T0  O7   N2   C18  117.99  3.000
 9T0  O8   N2   C18  118.21  3.000
 9T0  H16  C19  C20  119.93  3.000
 9T0  H16  C19  C18  121.54  3.000
 9T0  C20  C19  C18  118.53  3.000
 9T0  H17  C20  C19  119.23  3.000
 9T0  H17  C20  C15  119.83  3.000
 9T0  C19  C20  C15  120.94  3.000
 9T0  P93  O4   C10  122.68  3.000
 9T0  C9   P93  O3   116.76  3.000
 9T0  C9   P93  O2   101.41  3.000
 9T0  O3   P93  O2   116.09  3.000
 9T0  C9   P93  O4   103.70  3.000
 9T0  O2   P93  O4   104.07  3.000
 9T0  O3   P93  O4   113.10  3.000
 9T0  H18  O2   P93  114.38  3.000
 9T0  H20  C9   H19  107.05  3.000
 9T0  H20  C9   C8   111.53  3.000
 9T0  H19  C9   C8   110.52  3.000
 9T0  H20  C9   P93  106.41  3.000
 9T0  H19  C9   P93  109.05  3.000
 9T0  C8   C9   P93  112.07  3.000
 9T0  C5   C8   C7   117.97  3.000
 9T0  C7   C8   C9   120.30  3.000
 9T0  C5   C8   C9   121.74  3.000
 9T0  H21  C7   C6   118.47  3.000
 9T0  H21  C7   C8   119.50  3.000
 9T0  C6   C7   C8   122.03  3.000
 9T0  H22  C6   C3   121.58  3.000
 9T0  H22  C6   C7   119.04  3.000
 9T0  C3   C6   C7   119.37  3.000
 9T0  H23  C5   C4   118.86  3.000
 9T0  H23  C5   C8   120.38  3.000
 9T0  C4   C5   C8   120.76  3.000
 9T0  H24  C4   C3   119.90  3.000
 9T0  H24  C4   C5   119.40  3.000
 9T0  C3   C4   C5   120.70  3.000
 9T0  N3   C3   C4   116.56  3.000
 9T0  N3   C3   C6   124.30  3.000
 9T0  C4   C3   C6   119.15  3.000
 9T0  H25  N3   C2   117.71  3.000
 9T0  H25  N3   C3   114.16  3.000
 9T0  C2   N3   C3   128.07  3.000
 9T0  C1   C2   O1   118.40  3.000
 9T0  O1   C2   N3   127.51  3.000
 9T0  C1   C2   N3   114.03  3.000
 9T0  F3   C1   F2   108.25  3.000
 9T0  F3   C1   F1   108.04  3.000
 9T0  F2   C1   F1   107.62  3.000
 9T0  F1   C1   C2   109.36  3.000
 9T0  F3   C1   C2   110.30  3.000
 9T0  F2   C1   C2   113.12  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
 9T0  CONST_01  C18  C19  C20  C15     0.00   0.0  0
 9T0  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 9T0  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 9T0  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 9T0  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 9T0  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 9T0  CONST_07  C3   C4   C5   C8      0.00   0.0  0
 9T0  CONST_08  C3   C6   C7   C8      0.00   0.0  0
 9T0  CONST_09  C4   C5   C8   C7      0.00   0.0  0
 9T0  CONST_10  C4   C3   C6   C7      0.00   0.0  0
 9T0  CONST_11  C5   C4   C3   C6      0.00   0.0  0
 9T0  CONST_12  C5   C8   C7   C6      0.00   0.0  0
 9T0  CONST_13  C19  C20  C15  C10   180.00   0.0  0
 9T0  CONST_14  C17  C16  C15  C10   180.00   0.0  0
 9T0  CONST_15  N2   C18  C17  C16   180.00   0.0  0
 9T0  CONST_16  C20  C19  C18  N2    180.00   0.0  0
 9T0  CONST_17  C4   C5   C8   C9    180.00   0.0  0
 9T0  CONST_18  C6   C7   C8   C9    180.00   0.0  0
 9T0  CONST_19  N3   C3   C6   C7    180.00   0.0  0
 9T0  CONST_20  N3   C3   C4   C5    180.00   0.0  0
 9T0  CONST_21  H16  C19  C20  C15   180.00   0.0  0
 9T0  CONST_22  H15  C17  C16  C15   180.00   0.0  0
 9T0  CONST_23  H17  C20  C15  C16   180.00   0.0  0
 9T0  CONST_24  H16  C19  C18  C17   180.00   0.0  0
 9T0  CONST_25  H17  C20  C19  C18   180.00   0.0  0
 9T0  CONST_26  H14  C16  C17  C18   180.00   0.0  0
 9T0  CONST_27  H15  C17  C18  C19   180.00   0.0  0
 9T0  CONST_28  H14  C16  C15  C20   180.00   0.0  0
 9T0  CONST_29  H24  C4   C5   C8    180.00   0.0  0
 9T0  CONST_30  H22  C6   C7   C8    180.00   0.0  0
 9T0  CONST_31  H23  C5   C8   C7    180.00   0.0  0
 9T0  CONST_32  H24  C4   C3   C6    180.00   0.0  0
 9T0  CONST_33  H21  C7   C8   C5    180.00   0.0  0
 9T0  CONST_34  H22  C6   C3   C4    180.00   0.0  0
 9T0  CONST_35  H23  C5   C4   C3    180.00   0.0  0
 9T0  CONST_36  H21  C7   C6   C3    180.00   0.0  0
 9T0  CONST_37  O8   N2   C18  C17   180.00   0.0  0
 9T0  CONST_38  O7   N2   C18  C17     0.00   0.0  0
 9T0  CONST_39  C19  C18  N2   O8      0.00   0.0  0
 9T0  CONST_40  C19  C18  N2   O7    180.00   0.0  0
 9T0  CONST_41  C2   N3   C3   C6      0.00   0.0  0
 9T0  CONST_42  C2   N3   C3   C4    180.00   0.0  0
 9T0  CONST_43  H25  N3   C3   C6    180.00   0.0  0
 9T0  CONST_44  H25  N3   C3   C4      0.00   0.0  0
 9T0  CONST_45  C1   C2   N3   C3    180.00   0.0  0
 9T0  CONST_46  O1   C2   N3   C3      0.00   0.0  0
 9T0  CONST_47  O6   C13  N1   C11     0.00   0.0  0
 9T0  CONST_48  C14  C13  N1   C11   180.00   0.0  0
 9T0  CONST_49  H11  N1   C13  O6    180.00   0.0  0
 9T0  CONST_50  H11  N1   C13  C14     0.00   0.0  0
 9T0  CONST_51  H25  N3   C2   O1    180.00   0.0  0
 9T0  CONST_52  H25  N3   C2   C1      0.00   0.0  0
 9T0  CONST_53  H1   O10  C25  O11     0.00   0.0  0
 9T0  CONST_54  H1   O10  C25  C24   180.00   0.0  0
 9T0  Var_01    C5   C8   C9   P93   -59.80  30.0  2
 9T0  Var_02    C7   C8   C9   P93   119.54  30.0  2
 9T0  Var_03    H19  C9   C8   C7     -2.32  30.0  2
 9T0  Var_04    H20  C9   C8   C7   -121.28  30.0  2
 9T0  Var_05    H19  C9   C8   C5    178.34  30.0  2
 9T0  Var_06    H20  C9   C8   C5     59.38  30.0  2
 9T0  Var_07    C8   C9   P93  O4    -53.19  30.0  3
 9T0  Var_08    C8   C9   P93  O2   -160.92  30.0  3
 9T0  Var_09    C8   C9   P93  O3     71.92  30.0  3
 9T0  Var_10    C23  C24  C25  O10   -28.77  30.0  3
 9T0  Var_11    C22  C23  C24  C25   -72.77  30.0  3
 9T0  Var_12    C23  C24  C25  O11   153.96  30.0  3
 9T0  Var_13    C21  C22  C23  C24    58.45  30.0  1
 9T0  Var_14    O9   C21  C22  C23   -91.07  30.0  1
 9T0  Var_15    O5   C21  C22  C23    88.57  30.0  1
 9T0  Var_16    C12  O5   C21  C22    -1.40  30.0  3
 9T0  Var_17    C11  C12  O5   C21  -159.92  30.0  3
 9T0  Var_18    C12  O5   C21  O9    178.25  30.0  3
 9T0  Var_19    CL1  C14  C13  N1   -120.38  30.0  3
 9T0  Var_20    CL2  C14  C13  N1    119.54  30.0  3
 9T0  Var_21    CL1  C14  C13  O6     59.78  30.0  3
 9T0  Var_22    CL2  C14  C13  O6    -60.30  30.0  3
 9T0  Var_23    O3   P93  O4   C10     6.11  30.0  3
 9T0  Var_24    O2   P93  O4   C10  -120.73  30.0  3
 9T0  Var_25    C9   P93  O4   C10   133.54  30.0  3
 9T0  Var_26    F2   C1   C2   N3     32.34  30.0  3
 9T0  Var_27    F3   C1   C2   N3    153.73  30.0  3
 9T0  Var_28    F1   C1   C2   N3    -87.59  30.0  3
 9T0  Var_29    F2   C1   C2   O1   -150.40  30.0  3
 9T0  Var_30    F3   C1   C2   O1    -29.00  30.0  3
 9T0  Var_31    F1   C1   C2   O1     89.68  30.0  3
 9T0  Var_32    H2   C24  C25  O10    92.36  30.0  3
 9T0  Var_33    H3   C24  C25  O10  -154.78  30.0  3
 9T0  Var_34    H4   C23  C24  C25   169.15  30.0  3
 9T0  Var_35    H5   C23  C24  C25    54.30  30.0  3
 9T0  Var_36    H2   C24  C25  O11   -84.91  30.0  3
 9T0  Var_37    H3   C24  C25  O11    27.95  30.0  3
 9T0  Var_38    H6   C22  C23  C24   -60.03  30.0  1
 9T0  Var_39    H7   C22  C23  C24  -175.85  30.0  1
 9T0  Var_40    H2   C24  C23  C22   167.43  30.0  1
 9T0  Var_41    H3   C24  C23  C22    51.73  30.0  1
 9T0  Var_42    H8   C12  O5   C21   -39.61  30.0  3
 9T0  Var_43    H9   C12  O5   C21    80.59  30.0  3
 9T0  Var_44    H4   C23  C22  C21   177.20  30.0  3
 9T0  Var_45    H5   C23  C22  C21   -68.22  30.0  3
 9T0  Var_46    H6   C22  C21  O9     28.53  30.0  3
 9T0  Var_47    H7   C22  C21  O9    144.76  30.0  3
 9T0  Var_48    H6   C22  C21  O5   -151.84  30.0  3
 9T0  Var_49    H7   C22  C21  O5    -35.60  30.0  3
 9T0  Var_50    H12  C14  C13  N1     -0.43  30.0  3
 9T0  Var_51    H12  C14  C13  O6    179.72  30.0  3
 9T0  Var_52    H19  C9   P93  O4     69.51  30.0  3
 9T0  Var_53    H20  C9   P93  O4   -175.34  30.0  3
 9T0  Var_54    H19  C9   P93  O2    -38.22  30.0  3
 9T0  Var_55    H20  C9   P93  O2     76.94  30.0  3
 9T0  Var_56    H19  C9   P93  O3   -165.39  30.0  3
 9T0  Var_57    H20  C9   P93  O3    -50.23  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
 9T0  chir_01  C11  C12  N1   C10  negativ
 9T0  chir_02  C10  O4   C11  C15  negativ
 9T0  chir_03  P93  O4   O2   C9   both

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
 9T0  plan-1  C10  0.020
 9T0  plan-1  C15  0.020
 9T0  plan-1  C16  0.020
 9T0  plan-1  C17  0.020
 9T0  plan-1  C18  0.020
 9T0  plan-1  N2   0.020
 9T0  plan-1  C19  0.020
 9T0  plan-1  C20  0.020
 9T0  plan-1  H14  0.020
 9T0  plan-1  H15  0.020
 9T0  plan-1  H16  0.020
 9T0  plan-1  H17  0.020
 9T0  plan-2  C22  0.020
 9T0  plan-2  C21  0.020
 9T0  plan-2  O9   0.020
 9T0  plan-2  O5   0.020
 9T0  plan-3  C9   0.020
 9T0  plan-3  C8   0.020
 9T0  plan-3  C7   0.020
 9T0  plan-3  C6   0.020
 9T0  plan-3  C5   0.020
 9T0  plan-3  C4   0.020
 9T0  plan-3  C3   0.020
 9T0  plan-3  N3   0.020
 9T0  plan-3  H21  0.020
 9T0  plan-3  H22  0.020
 9T0  plan-3  H23  0.020
 9T0  plan-3  H24  0.020
 9T0  plan-4  C11  0.020
 9T0  plan-4  N1   0.020
 9T0  plan-4  C13  0.020
 9T0  plan-4  O6   0.020
 9T0  plan-4  C14  0.020
 9T0  plan-4  H11  0.020
 9T0  plan-5  C3   0.020
 9T0  plan-5  N3   0.020
 9T0  plan-5  C2   0.020
 9T0  plan-5  O1   0.020
 9T0  plan-5  C1   0.020
 9T0  plan-5  H25  0.020
 9T0  plan-6  C18  0.020
 9T0  plan-6  N2   0.020
 9T0  plan-6  O8   0.020
 9T0  plan-6  O7   0.020
 9T0  plan-7  O10  0.020
 9T0  plan-7  C25  0.020
 9T0  plan-7  O11  0.020
 9T0  plan-7  C24  0.020
 9T0  plan-7  H1   0.020

