# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:17:43 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
#
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
 I9F  I9F  "dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate"  ligand  66  40  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_I9F
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
 I9F  C10  C  CR16  0  -0.257  21.5347  -67.1764  53.6446
 I9F  C11  C  CR6   0  -0.313  21.7332  -66.0926  52.8026
 I9F  C13  C  CH2   0  -0.310  20.3389  -61.9106  54.5012
 I9F  C14  C  C     0   0.602  19.9528  -61.9146  56.9087
 I9F  C17  C  C     0   0.579  21.1544  -62.2748  59.5635
 I9F  C21  C  CH3   0  -0.423  16.1728  -60.4766  62.0118
 I9F  O9   O  OS    0  -0.615  19.1785  -66.0717  52.1907
 I9F  S    S  S     0   1.401  20.3060  -65.1705  52.2921
 I9F  O8   O  OS    0  -0.661  20.7108  -64.3926  51.1210
 I9F  C9   C  CR66  0  -0.028  22.6107  -67.9031  54.1280
 I9F  C7   C  CR6   0   0.328  22.3675  -69.0573  55.0157
 I9F  O1   O  O     0  -0.369  21.2430  -69.3733  55.3450
 I9F  C6   C  CR66  0  -0.023  23.5492  -69.8206  55.4864
 I9F  C5   C  CR16  0  -0.269  23.3562  -70.9269  56.3077
 I9F  C4   C  CR16  0  -0.228  24.4425  -71.6597  56.7567
 I9F  C3   C  CR16  0  -0.230  25.7314  -71.2927  56.3886
 I9F  C2   C  CR16  0  -0.266  25.9335  -70.1918  55.5737
 I9F  C1   C  CR66  0  -0.027  24.8472  -69.4508  55.1168
 I9F  C24  C  CR6   0   0.435  23.0301  -65.7262  52.3969
 I9F  O10  O  OH1   0  -0.601  23.3119  -64.7354  51.5655
 I9F  C25  C  CR16  0  -0.371  24.1079  -66.4581  52.9017
 I9F  C8   C  CR66  0   0.002  23.9053  -67.5263  53.7497
 I9F  C    C  CR6   0   0.320  25.0921  -68.2815  54.2432
 I9F  O    O  O     0  -0.353  26.2123  -67.9442  53.9309
 I9F  N    N  N     0  -0.570  19.9765  -64.0879  53.4846
 I9F  C23  C  CH2   0  -0.302  19.2981  -64.5713  54.6879
 I9F  C22  C  CH2   0  -0.317  18.6481  -63.3864  55.3848
 I9F  N1   N  NT    0  -0.474  19.6396  -62.3734  55.6831
 I9F  C12  C  CH2   0  -0.319  20.9931  -63.0744  53.7754
 I9F  O7   O  O     0  -0.502  20.8374  -61.0794  57.0842
 I9F  C15  C  CH2   0  -0.616  19.1602  -62.4401  58.0880
 I9F  C16  C  CT    0   0.108  19.6837  -61.8588  59.4061
 I9F  O2   O  OH1   0  -0.659  19.4977  -60.4774  59.4924
 I9F  O3   O  O2    0  -0.436  21.8905  -61.3455  60.1378
 I9F  C18  C  CH3   0  -0.424  23.2659  -61.6525  60.3713
 I9F  C19  C  CH2   0  -0.567  18.9461  -62.4664  60.6177
 I9F  C20  C  C     0   0.586  17.5522  -61.8991  60.7435
 I9F  O6   O  O     0  -0.443  16.6423  -62.1487  59.9929
 I9F  O5   O  O2    0  -0.439  17.4394  -61.0965  61.7895
 I9F  H4   H  HCR6  0   0.302  20.5316  -67.4690  53.9275
 I9F  H7   H  HCH2  0   0.286  21.1020  -61.1881  54.7758
 I9F  H8   H  HCH2  0   0.264  19.6272  -61.4179  53.8330
 I9F  H18  H  HCH3  0   0.251  16.2961  -59.8563  62.8945
 I9F  H19  H  HCH3  0   0.239  15.8828  -59.8512  61.1678
 I9F  H17  H  HCH3  0   0.239  15.3938  -61.2162  62.1952
 I9F  H3   H  HCR6  0   0.274  22.3542  -71.2150  56.5945
 I9F  H2   H  HCR6  0   0.277  24.2849  -72.5189  57.3948
 I9F  H1   H  HCR6  0   0.277  26.5793  -71.8657  56.7393
 I9F  H    H  HCR6  0   0.275  26.9375  -69.9076  55.2896
 I9F  H24  H  HOH1  0   0.489  22.4956  -64.3724  51.1688
 I9F  H25  H  HCR6  0   0.293  25.1089  -66.1795  52.5991
 I9F  H22  H  HCH2  0   0.257  20.0052  -65.0579  55.3705
 I9F  H23  H  HCH2  0   0.291  18.5236  -65.2858  54.4198
 I9F  H20  H  HCH2  0   0.295  18.1541  -63.7378  56.2855
 I9F  H21  H  HCH2  0   0.268  17.8809  -62.9573  54.7345
 I9F  H5   H  HCH2  0   0.260  21.7960  -63.4950  54.3925
 I9F  H6   H  HCH2  0   0.287  21.4260  -62.6968  52.8512
 I9F  H9   H  HCH2  0   0.311  18.1071  -62.1777  57.9679
 I9F  H10  H  HCH2  0   0.289  19.2019  -63.5298  58.1244
 I9F  H11  H  HOH1  0   0.452  19.9643  -60.0708  58.7499
 I9F  H12  H  HCH3  0   0.252  23.6961  -60.7655  60.8267
 I9F  H13  H  HCH3  0   0.240  23.3747  -62.4979  61.0502
 I9F  H14  H  HCH3  0   0.240  23.7865  -61.8709  59.4393
 I9F  H15  H  HCH2  0   0.297  18.8776  -63.5492  60.5041
 I9F  H16  H  HCH2  0   0.290  19.5092  -62.2606  61.5290
 I9F  O4   O  O     0  -0.444  21.5582  -63.3658  59.2487

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
 I9F  O    C    double    1.211  0.020  1.211
 I9F  C    C1   single    1.480  0.020  1.480
 I9F  C1   C2   aromatic  1.392  0.020  1.392
 I9F  C2   C3   aromatic  1.385  0.020  1.385
 I9F  C3   C4   aromatic  1.390  0.020  1.390
 I9F  C4   C5   aromatic  1.385  0.020  1.385
 I9F  C1   C6   aromatic  1.399  0.020  1.399
 I9F  C5   C6   aromatic  1.391  0.020  1.391
 I9F  C6   C7   single    1.483  0.020  1.483
 I9F  O1   C7   double    1.214  0.020  1.214
 I9F  C    C8   single    1.491  0.020  1.491
 I9F  C8   C9   aromatic  1.400  0.020  1.400
 I9F  C7   C9   single    1.476  0.020  1.476
 I9F  C9   C10  aromatic  1.385  0.020  1.385
 I9F  C10  C11  aromatic  1.387  0.020  1.387
 I9F  C11  S    single    1.774  0.020  1.774
 I9F  N    S    single    1.644  0.020  1.644
 I9F  N    C12  single    1.465  0.020  1.465
 I9F  C12  C13  single    1.520  0.020  1.520
 I9F  C13  N1   single    1.449  0.020  1.449
 I9F  C14  N1   single    1.346  0.020  1.346
 I9F  C15  C14  single    1.515  0.020  1.515
 I9F  C16  C15  single    1.533  0.020  1.533
 I9F  O2   C16  single    1.397  0.020  1.397
 I9F  C17  C16  single    1.536  0.020  1.536
 I9F  O3   C17  single    1.317  0.020  1.317
 I9F  C18  O3   single    1.428  0.020  1.428
 I9F  O4   C17  double    1.205  0.020  1.205
 I9F  C19  C16  single    1.543  0.020  1.543
 I9F  C20  C19  single    1.510  0.020  1.510
 I9F  O5   C20  single    1.323  0.020  1.323
 I9F  C21  O5   single    1.428  0.020  1.428
 I9F  O6   C20  double    1.206  0.020  1.206
 I9F  O7   C14  double    1.229  0.020  1.229
 I9F  N1   C22  single    1.449  0.020  1.449
 I9F  C22  C23  single    1.521  0.020  1.521
 I9F  C23  N    single    1.464  0.020  1.464
 I9F  O8   S    double    1.463  0.020  1.463
 I9F  S    O9   double    1.447  0.020  1.447
 I9F  C24  C11  aromatic  1.407  0.020  1.407
 I9F  O10  C24  single    1.324  0.020  1.324
 I9F  C25  C24  aromatic  1.397  0.020  1.397
 I9F  C8   C25  aromatic  1.379  0.020  1.379
 I9F  C10  H4   single    0.930  0.020  1.080
 I9F  C13  H7   single    0.970  0.020  1.090
 I9F  C13  H8   single    0.970  0.020  1.090
 I9F  C21  H18  single    0.970  0.020  1.090
 I9F  C21  H19  single    0.970  0.020  1.090
 I9F  C21  H17  single    0.970  0.020  1.090
 I9F  C5   H3   single    0.930  0.020  1.080
 I9F  C4   H2   single    0.930  0.020  1.080
 I9F  C3   H1   single    0.930  0.020  1.080
 I9F  C2   H    single    0.930  0.020  1.080
 I9F  O10  H24  single    0.850  0.020  0.980
 I9F  C25  H25  single    0.930  0.020  1.080
 I9F  C23  H22  single    0.970  0.020  1.090
 I9F  C23  H23  single    0.970  0.020  1.090
 I9F  C22  H20  single    0.970  0.020  1.090
 I9F  C22  H21  single    0.970  0.020  1.090
 I9F  C12  H5   single    0.970  0.020  1.090
 I9F  C12  H6   single    0.970  0.020  1.090
 I9F  C15  H9   single    0.970  0.020  1.090
 I9F  C15  H10  single    0.970  0.020  1.090
 I9F  O2   H11  single    0.850  0.020  0.980
 I9F  C18  H12  single    0.970  0.020  1.090
 I9F  C18  H13  single    0.970  0.020  1.090
 I9F  C18  H14  single    0.970  0.020  1.090
 I9F  C19  H15  single    0.970  0.020  1.090
 I9F  C19  H16  single    0.970  0.020  1.090

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
 I9F  H4   C10  C9   119.12  3.000
 I9F  H4   C10  C11  120.17  3.000
 I9F  C9   C10  C11  120.71  3.000
 I9F  C24  C11  S    121.53  3.000
 I9F  C24  C11  C10  120.69  3.000
 I9F  S    C11  C10  117.76  3.000
 I9F  H8   C13  H7   108.19  3.000
 I9F  H8   C13  C12  109.47  3.000
 I9F  H7   C13  C12  109.13  3.000
 I9F  H8   C13  N1   109.16  3.000
 I9F  H7   C13  N1   110.20  3.000
 I9F  C12  C13  N1   110.65  3.000
 I9F  C15  C14  O7   120.07  3.000
 I9F  O7   C14  N1   121.95  3.000
 I9F  C15  C14  N1   117.97  3.000
 I9F  O3   C17  O4   124.42  3.000
 I9F  O4   C17  C16  122.62  3.000
 I9F  O3   C17  C16  112.86  3.000
 I9F  H17  C21  H19  109.24  3.000
 I9F  H17  C21  H18  109.39  3.000
 I9F  H19  C21  H18  109.39  3.000
 I9F  H17  C21  O5   111.45  3.000
 I9F  H19  C21  O5   111.40  3.000
 I9F  H18  C21  O5   105.90  3.000
 I9F  N    S    O8   106.62  3.000
 I9F  O8   S    O9   119.38  3.000
 I9F  N    S    O9   107.75  3.000
 I9F  O9   S    C11  108.86  3.000
 I9F  O8   S    C11  106.51  3.000
 I9F  N    S    C11  107.15  3.000
 I9F  C8   C9   C7   121.67  3.000
 I9F  C7   C9   C10  119.47  3.000
 I9F  C8   C9   C10  118.85  3.000
 I9F  C6   C7   O1   121.20  3.000
 I9F  O1   C7   C9   121.29  3.000
 I9F  C6   C7   C9   117.51  3.000
 I9F  C1   C6   C5   119.65  3.000
 I9F  C5   C6   C7   119.07  3.000
 I9F  C1   C6   C7   121.27  3.000
 I9F  H3   C5   C4   119.98  3.000
 I9F  H3   C5   C6   119.80  3.000
 I9F  C4   C5   C6   120.22  3.000
 I9F  H2   C4   C3   120.07  3.000
 I9F  H2   C4   C5   119.81  3.000
 I9F  C3   C4   C5   120.12  3.000
 I9F  H1   C3   C2   119.83  3.000
 I9F  H1   C3   C4   120.08  3.000
 I9F  C2   C3   C4   120.08  3.000
 I9F  H    C2   C1   119.89  3.000
 I9F  H    C2   C3   119.94  3.000
 I9F  C1   C2   C3   120.17  3.000
 I9F  C    C1   C2   119.02  3.000
 I9F  C2   C1   C6   119.77  3.000
 I9F  C    C1   C6   121.21  3.000
 I9F  C25  C24  O10  117.05  3.000
 I9F  C25  C24  C11  118.05  3.000
 I9F  O10  C24  C11  124.90  3.000
 I9F  H24  O10  C24  110.80  3.000
 I9F  H25  C25  C8   120.49  3.000
 I9F  H25  C25  C24  118.53  3.000
 I9F  C8   C25  C24  120.98  3.000
 I9F  C    C8   C25  118.63  3.000
 I9F  C25  C8   C9   120.69  3.000
 I9F  C    C8   C9   120.68  3.000
 I9F  O    C    C8   120.67  3.000
 I9F  C8   C    C1   117.64  3.000
 I9F  O    C    C1   121.69  3.000
 I9F  C12  N    C23  112.77  3.000
 I9F  C23  N    S    118.15  3.000
 I9F  C12  N    S    117.43  3.000
 I9F  H23  C23  H22  108.74  3.000
 I9F  H23  C23  C22  108.70  3.000
 I9F  H22  C23  C22  109.64  3.000
 I9F  H23  C23  N    110.15  3.000
 I9F  H22  C23  N    111.06  3.000
 I9F  C22  C23  N    108.52  3.000
 I9F  H21  C22  H20  107.53  3.000
 I9F  H21  C22  N1   109.16  3.000
 I9F  H20  C22  N1   111.53  3.000
 I9F  H21  C22  C23  109.46  3.000
 I9F  H20  C22  C23  108.82  3.000
 I9F  N1   C22  C23  110.29  3.000
 I9F  C22  N1   C14  125.82  3.000
 I9F  C22  N1   C13  112.69  3.000
 I9F  C14  N1   C13  121.44  3.000
 I9F  H6   C12  H5   108.65  3.000
 I9F  H6   C12  N    110.34  3.000
 I9F  H5   C12  N    110.76  3.000
 I9F  H6   C12  C13  108.13  3.000
 I9F  H5   C12  C13  109.89  3.000
 I9F  N    C12  C13  109.03  3.000
 I9F  H10  C15  H9   106.29  3.000
 I9F  H10  C15  C16  109.70  3.000
 I9F  H9   C15  C16  109.44  3.000
 I9F  H10  C15  C14  110.64  3.000
 I9F  H9   C15  C14  109.61  3.000
 I9F  C16  C15  C14  111.05  3.000
 I9F  C19  C16  O2   106.10  3.000
 I9F  C19  C16  C15  111.26  3.000
 I9F  O2   C16  C15  112.51  3.000
 I9F  C19  C16  C17  105.69  3.000
 I9F  O2   C16  C17  112.89  3.000
 I9F  C15  C16  C17  108.19  3.000
 I9F  H11  O2   C16  107.72  3.000
 I9F  C18  O3   C17  117.24  3.000
 I9F  H14  C18  H13  109.25  3.000
 I9F  H14  C18  H12  109.47  3.000
 I9F  H13  C18  H12  109.44  3.000
 I9F  H14  C18  O3   111.30  3.000
 I9F  H13  C18  O3   111.38  3.000
 I9F  H12  C18  O3   105.93  3.000
 I9F  H16  C19  H15  107.86  3.000
 I9F  H16  C19  C20  109.63  3.000
 I9F  H15  C19  C20  108.89  3.000
 I9F  H16  C19  C16  109.56  3.000
 I9F  H15  C19  C16  109.82  3.000
 I9F  C20  C19  C16  111.02  3.000
 I9F  O5   C20  O6   123.60  3.000
 I9F  O6   C20  C19  124.54  3.000
 I9F  O5   C20  C19  111.87  3.000
 I9F  C20  O5   C21  117.53  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
 I9F  CONST_01  C25  C8   C9   C10     0.00   0.0  0
 I9F  CONST_02  C6   C7   C9   C10   180.00   0.0  0
 I9F  CONST_03  C25  C24  C11  C10     0.00   0.0  0
 I9F  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 I9F  CONST_05  C8   C25  C24  C11     0.00   0.0  0
 I9F  CONST_06  C1   C    C8   C9      0.00   0.0  0
 I9F  CONST_07  C24  C25  C8   C9      0.00   0.0  0
 I9F  CONST_08  C1   C6   C7   C9      0.00   0.0  0
 I9F  CONST_09  C5   C6   C7   C9    180.00   0.0  0
 I9F  CONST_10  C24  C11  C10  C9      0.00   0.0  0
 I9F  CONST_11  C8   C    C1   C6      0.00   0.0  0
 I9F  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 I9F  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 I9F  CONST_14  C8   C9   C7   C6      0.00   0.0  0
 I9F  CONST_15  C2   C3   C4   C5      0.00   0.0  0
 I9F  CONST_16  C2   C1   C6   C5      0.00   0.0  0
 I9F  CONST_17  C1   C2   C3   C4      0.00   0.0  0
 I9F  CONST_18  C1   C6   C5   C4      0.00   0.0  0
 I9F  CONST_19  C8   C    C1   C2    180.00   0.0  0
 I9F  CONST_20  C25  C8   C    C1    180.00   0.0  0
 I9F  CONST_21  O1   C7   C9   C10     0.00   0.0  0
 I9F  CONST_22  O10  C24  C11  C10   180.00   0.0  0
 I9F  CONST_23  C9   C10  C11  S     180.00   0.0  0
 I9F  CONST_24  C25  C24  C11  S     180.00   0.0  0
 I9F  CONST_25  O    C    C8   C9    180.00   0.0  0
 I9F  CONST_26  C1   C6   C7   O1    180.00   0.0  0
 I9F  CONST_27  C5   C6   C7   O1      0.00   0.0  0
 I9F  CONST_28  C8   C9   C7   O1    180.00   0.0  0
 I9F  CONST_29  O    C    C1   C6    180.00   0.0  0
 I9F  CONST_30  O    C    C1   C2      0.00   0.0  0
 I9F  CONST_31  C8   C25  C24  O10   180.00   0.0  0
 I9F  CONST_32  O    C    C8   C25     0.00   0.0  0
 I9F  CONST_33  H25  C25  C24  C11   180.00   0.0  0
 I9F  CONST_34  H25  C25  C8   C9    180.00   0.0  0
 I9F  CONST_35  H3   C5   C6   C7      0.00   0.0  0
 I9F  CONST_36  H4   C10  C9   C7      0.00   0.0  0
 I9F  CONST_37  H    C2   C1   C6    180.00   0.0  0
 I9F  CONST_38  H2   C4   C5   C6    180.00   0.0  0
 I9F  CONST_39  H1   C3   C4   C5    180.00   0.0  0
 I9F  CONST_40  H    C2   C3   C4    180.00   0.0  0
 I9F  CONST_41  H3   C5   C4   C3    180.00   0.0  0
 I9F  CONST_42  H2   C4   C3   C2    180.00   0.0  0
 I9F  CONST_43  H1   C3   C2   C1    180.00   0.0  0
 I9F  CONST_44  H3   C5   C6   C1    180.00   0.0  0
 I9F  CONST_45  H4   C10  C11  C24   180.00   0.0  0
 I9F  CONST_46  H4   C10  C9   C8    180.00   0.0  0
 I9F  CONST_47  H    C2   C1   C       0.00   0.0  0
 I9F  CONST_48  H25  C25  C8   C       0.00   0.0  0
 I9F  CONST_49  C15  C14  N1   C13   180.00   0.0  0
 I9F  CONST_50  O7   C14  N1   C13     0.00   0.0  0
 I9F  CONST_51  C15  C14  N1   C22     0.00   0.0  0
 I9F  CONST_52  O7   C14  N1   C22   180.00   0.0  0
 I9F  Var_01    C23  N    C12  C13   -57.72  30.0  1
 I9F  Var_02    C23  C22  N1   C13    57.50  30.0  1
 I9F  Var_03    N1   C13  C12  N      54.87  30.0  1
 I9F  Var_04    N1   C22  C23  N     -56.64  30.0  1
 I9F  Var_05    C12  C13  N1   C22   -56.59  30.0  1
 I9F  Var_06    C12  N    C23  C22    58.53  30.0  1
 I9F  Var_07    N    S    C11  C10    83.77  30.0  2
 I9F  Var_08    C12  N    S    C11    62.50  30.0  2
 I9F  Var_09    C23  N    S    C11   -78.05  30.0  2
 I9F  Var_10    S    N    C12  C13   159.69  30.0  1
 I9F  Var_11    C12  C13  N1   C14   121.07  30.0  1
 I9F  Var_12    C23  C22  N1   C14  -120.03  30.0  1
 I9F  Var_13    C22  C23  N    S    -159.17  30.0  1
 I9F  Var_14    N    S    C11  C24   -94.80  30.0  2
 I9F  Var_15    H20  C22  N1   C13   178.53  30.0  1
 I9F  Var_16    H21  C22  N1   C13   -62.80  30.0  1
 I9F  Var_17    H7   C13  C12  N     176.30  30.0  1
 I9F  Var_18    H8   C13  C12  N     -65.47  30.0  1
 I9F  Var_19    H20  C22  C23  N    -179.27  30.0  1
 I9F  Var_20    H21  C22  C23  N      63.48  30.0  1
 I9F  Var_21    H5   C12  N    C23    63.31  30.0  1
 I9F  Var_22    H6   C12  N    C23  -176.34  30.0  1
 I9F  Var_23    H7   C13  N1   C22  -177.38  30.0  1
 I9F  Var_24    H8   C13  N1   C22    63.94  30.0  1
 I9F  Var_25    H5   C12  C13  N1    -66.69  30.0  1
 I9F  Var_26    H6   C12  C13  N1    174.86  30.0  1
 I9F  Var_27    H22  C23  C22  N1     64.83  30.0  1
 I9F  Var_28    H23  C23  C22  N1   -176.43  30.0  1
 I9F  Var_29    H22  C23  N    C12   -62.06  30.0  1
 I9F  Var_30    H23  C23  N    C12   177.41  30.0  1
 I9F  Var_31    O8   S    C11  C10  -162.43  30.0  2
 I9F  Var_32    O9   S    C11  C10   -32.49  30.0  2
 I9F  Var_33    C24  C11  S    O9    148.94  30.0  2
 I9F  Var_34    C12  N    S    O9    179.50  30.0  2
 I9F  Var_35    C23  N    S    O9     38.95  30.0  2
 I9F  Var_36    C24  C11  S    O8     19.00  30.0  2
 I9F  Var_37    C12  N    S    O8    -51.22  30.0  2
 I9F  Var_38    C23  N    S    O8    168.22  30.0  2
 I9F  Var_39    H7   C13  N1   C14     0.28  30.0  1
 I9F  Var_40    H8   C13  N1   C14  -118.40  30.0  1
 I9F  Var_41    H20  C22  N1   C14     1.00  30.0  1
 I9F  Var_42    H21  C22  N1   C14   119.67  30.0  1
 I9F  Var_43    H5   C12  N    S     -79.28  30.0  1
 I9F  Var_44    H6   C12  N    S      41.07  30.0  1
 I9F  Var_45    H22  C23  N    S      80.24  30.0  1
 I9F  Var_46    H23  C23  N    S     -40.29  30.0  1
 I9F  Var_47    C16  C15  C14  N1    177.70  30.0  2
 I9F  Var_48    H9   C15  C14  N1    -61.25  30.0  2
 I9F  Var_49    H10  C15  C14  N1     55.64  30.0  2
 I9F  Var_50    C19  C20  O5   C21   179.10  30.0  3
 I9F  Var_51    O6   C20  O5   C21    -1.43  30.0  3
 I9F  Var_52    C16  C15  C14  O7     -3.39  30.0  2
 I9F  Var_53    C18  O3   C17  C16   177.96  30.0  1
 I9F  Var_54    O5   C20  C19  C16  -109.49  30.0  1
 I9F  Var_55    O6   C20  C19  C16    71.04  30.0  1
 I9F  Var_56    C18  O3   C17  O4      1.45  30.0  1
 I9F  Var_57    H12  C18  O3   C17   178.94  30.0  3
 I9F  Var_58    H13  C18  O3   C17   -62.14  30.0  3
 I9F  Var_59    H14  C18  O3   C17    60.04  30.0  3
 I9F  Var_60    H9   C15  C14  O7    117.65  30.0  2
 I9F  Var_61    H10  C15  C14  O7   -125.46  30.0  2
 I9F  Var_62    H18  C21  O5   C20  -179.06  30.0  3
 I9F  Var_63    H19  C21  O5   C20   -60.22  30.0  3
 I9F  Var_64    H17  C21  O5   C20    62.07  30.0  3
 I9F  Var_65    H15  C19  C20  O6    -49.98  30.0  3
 I9F  Var_66    H16  C19  C20  O6   -167.76  30.0  3
 I9F  Var_67    H15  C19  C20  O5    129.49  30.0  3
 I9F  Var_68    H16  C19  C20  O5     11.70  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
 I9F  chir_01  C16  O2  C17  C19  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
 I9F  plan-1  C17  0.020
 I9F  plan-1  C16  0.020
 I9F  plan-1  O3   0.020
 I9F  plan-1  O4   0.020
 I9F  plan-2  C19  0.020
 I9F  plan-2  C20  0.020
 I9F  plan-2  O6   0.020
 I9F  plan-2  O5   0.020
 I9F  plan-3  C10  0.020
 I9F  plan-3  C11  0.020
 I9F  plan-3  S    0.020
 I9F  plan-3  C9   0.020
 I9F  plan-3  C7   0.020
 I9F  plan-3  O1   0.020
 I9F  plan-3  C6   0.020
 I9F  plan-3  C5   0.020
 I9F  plan-3  C4   0.020
 I9F  plan-3  C3   0.020
 I9F  plan-3  C2   0.020
 I9F  plan-3  C1   0.020
 I9F  plan-3  C24  0.020
 I9F  plan-3  O10  0.020
 I9F  plan-3  C25  0.020
 I9F  plan-3  C8   0.020
 I9F  plan-3  C    0.020
 I9F  plan-3  O    0.020
 I9F  plan-3  H4   0.020
 I9F  plan-3  H3   0.020
 I9F  plan-3  H2   0.020
 I9F  plan-3  H1   0.020
 I9F  plan-3  H    0.020
 I9F  plan-3  H25  0.020
 I9F  plan-4  C13  0.020
 I9F  plan-4  C14  0.020
 I9F  plan-4  C22  0.020
 I9F  plan-4  N1   0.020
 I9F  plan-4  O7   0.020
 I9F  plan-4  C15  0.020

