# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 01:57:00 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(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
 I4L  I4L  "(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid"  ligand  59  39  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I4L
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
 I4L  C1   C  CR6    0   0.340   -8.2246  -59.2833  41.6073
 I4L  C2   C  CR6    0   0.320   -9.6369  -59.1758  41.4713
 I4L  O2   O  OH1    0  -0.593  -10.0708  -58.1147  40.8137
 I4L  C3   C  CR16   0  -0.305   -8.5491  -61.3430  42.8633
 I4L  O3   O  O      0  -0.369  -10.2954  -63.2337  43.9077
 I4L  C4   C  CR66   0  -0.040   -9.9111  -61.2437  42.7197
 I4L  O4   O  O      0  -0.430  -12.4067  -59.0650  41.2728
 I4L  C5   C  CR66   0  -0.173  -10.4655  -60.1517  42.0186
 I4L  C6   C  CR6    0   0.391  -11.9187  -60.0199  41.8677
 I4L  O6   O  O      0  -0.614   -8.8749  -63.5605  38.4976
 I4L  O5   O  OC    -1  -0.594   -7.8370  -61.9393  37.3583
 I4L  O1   O  OH1    0  -0.587   -7.5272  -58.3058  41.0553
 I4L  O11  O  OS     0  -0.618   -5.6733  -61.1931  43.7421
 I4L  S    S  S      0   1.405   -5.9633  -60.6381  42.4369
 I4L  O    O  OS     0  -0.666   -5.3252  -59.3824  42.0369
 I4L  N    N  N      0  -0.565   -5.5627  -61.7641  41.3076
 I4L  C17  C  CH2    0  -0.323   -5.8110  -61.3959  39.9093
 I4L  C16  C  CH2    0  -0.301   -5.0683  -62.3506  38.9888
 I4L  N1   N  NT     0  -0.465   -5.4027  -63.7291  39.2787
 I4L  C18  C  C      0   0.532   -5.7626  -64.6999  38.3942
 I4L  O10  O  O      0  -0.490   -5.8688  -65.8640  38.7571
 I4L  C19  C  CH2    0  -0.570   -6.0495  -64.3284  36.9557
 I4L  C20  C  CT     0   0.122   -7.5686  -64.2143  36.6396
 I4L  O9   O  OH1    0  -0.697   -8.2104  -65.4308  36.9203
 I4L  C22  C  CH2    0  -0.564   -7.7130  -63.8934  35.1560
 I4L  C23  C  C      0   0.401   -9.1580  -63.8687  34.6236
 I4L  O8   O  O      0  -0.599  -10.0393  -63.4059  35.3756
 I4L  O7   O  OC    -1  -0.620   -9.3225  -64.2787  33.4551
 I4L  C21  C  C      0   0.444   -8.1632  -63.1200  37.5646
 I4L  C15  C  CH2    0  -0.305   -5.1491  -64.0679  40.6638
 I4L  C14  C  CH2    0  -0.315   -5.9364  -63.1554  41.5852
 I4L  C    C  CR6    0  -0.317   -7.7126  -60.3775  42.2974
 I4L  C13  C  CR6    0   0.320  -10.7707  -62.2901  43.3099
 I4L  C12  C  CR66   0  -0.021  -12.2365  -62.1499  43.1389
 I4L  C11  C  CR16   0  -0.269  -13.0786  -63.1181  43.6750
 I4L  C10  C  CR16   0  -0.226  -14.4512  -63.0067  43.5268
 I4L  C9   C  CR16   0  -0.230  -14.9946  -61.9265  42.8416
 I4L  C8   C  CR16   0  -0.266  -14.1646  -60.9571  42.3048
 I4L  C7   C  CR66   0  -0.006  -12.7841  -61.0629  42.4491
 I4L  H1   H  HOH1   0   0.488  -11.0538  -58.1578  40.7922
 I4L  H2   H  HCR6   0   0.301   -8.1317  -62.1687  43.4237
 I4L  H    H  HOH1   0   0.490   -6.5763  -58.4142  41.2610
 I4L  H13  H  HCH2   0   0.280   -5.4407  -60.3903  39.7186
 I4L  H14  H  HCH2   0   0.263   -6.8804  -61.4277  39.6807
 I4L  H11  H  HCH2   0   0.251   -3.9896  -62.2073  39.1136
 I4L  H12  H  HCH2   0   0.278   -5.3304  -62.0841  37.9722
 I4L  H16  H  HCH2   0   0.255   -5.6394  -65.1344  36.3423
 I4L  H15  H  HCH2   0   0.249   -5.5495  -63.4167  36.6364
 I4L  H21  H  HOH1   0   0.419   -8.7248  -65.2061  37.7186
 I4L  H19  H  HCH2   0   0.199   -7.1272  -64.6133  34.5754
 I4L  H18  H  HCH2   0   0.218   -7.2619  -62.9154  34.9589
 I4L  H10  H  HCH2   0   0.279   -5.4411  -65.0966  40.8512
 I4L  H9   H  HCH2   0   0.248   -4.0799  -63.9721  40.8811
 I4L  H8   H  HCH2   0   0.251   -7.0097  -63.3107  41.4204
 I4L  H7   H  HCH2   0   0.284   -5.7005  -63.4047  42.6171
 I4L  H6   H  HCR6   0   0.275  -12.6590  -63.9602  44.2082
 I4L  H5   H  HCR6   0   0.278  -15.1002  -63.7637  43.9463
 I4L  H4   H  HCR6   0   0.278  -16.0665  -61.8408  42.7260
 I4L  H3   H  HCR6   0   0.277  -14.5896  -60.1172  41.7727

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
 I4L  O7   C23  deloc     1.249  0.020  1.249
 I4L  C23  O8   deloc     1.248  0.020  1.248
 I4L  C23  C22  single    1.540  0.020  1.540
 I4L  C22  C20  single    1.525  0.020  1.525
 I4L  O5   C21  deloc     1.242  0.020  1.242
 I4L  C20  C21  single    1.551  0.020  1.551
 I4L  C20  O9   single    1.404  0.020  1.404
 I4L  C20  C19  single    1.556  0.020  1.556
 I4L  C21  O6   deloc     1.253  0.020  1.253
 I4L  C19  C18  single    1.513  0.020  1.513
 I4L  C18  O10  double    1.224  0.020  1.224
 I4L  C18  N1   single    1.362  0.020  1.362
 I4L  C16  N1   single    1.448  0.020  1.448
 I4L  C16  C17  single    1.520  0.020  1.520
 I4L  N1   C15  single    1.448  0.020  1.448
 I4L  C17  N    single    1.467  0.020  1.467
 I4L  O1   C1   single    1.321  0.020  1.321
 I4L  C15  C14  single    1.517  0.020  1.517
 I4L  O2   C2   single    1.322  0.020  1.322
 I4L  N    C14  single    1.467  0.020  1.467
 I4L  N    S    single    1.644  0.020  1.644
 I4L  C1   C2   aromatic  1.423  0.020  1.423
 I4L  C1   C    aromatic  1.391  0.020  1.391
 I4L  C2   C5   aromatic  1.392  0.020  1.392
 I4L  O    S    double    1.464  0.020  1.464
 I4L  O4   C6   double    1.226  0.020  1.226
 I4L  S    C    single    1.774  0.020  1.774
 I4L  S    O11  double    1.448  0.020  1.448
 I4L  C    C3   aromatic  1.397  0.020  1.397
 I4L  C5   C6   single    1.467  0.020  1.467
 I4L  C5   C4   aromatic  1.411  0.020  1.411
 I4L  C6   C7   single    1.475  0.020  1.475
 I4L  C3   C4   aromatic  1.373  0.020  1.373
 I4L  C4   C13  single    1.477  0.020  1.477
 I4L  C7   C8   aromatic  1.392  0.020  1.392
 I4L  C7   C12  aromatic  1.399  0.020  1.399
 I4L  C8   C9   aromatic  1.384  0.020  1.384
 I4L  C13  C12  single    1.482  0.020  1.482
 I4L  C13  O3   double    1.214  0.020  1.214
 I4L  C12  C11  aromatic  1.391  0.020  1.391
 I4L  C9   C10  aromatic  1.390  0.020  1.390
 I4L  C11  C10  aromatic  1.385  0.020  1.385
 I4L  O2   H1   single    0.850  0.020  0.980
 I4L  C3   H2   single    0.930  0.020  1.080
 I4L  O1   H    single    0.850  0.020  0.980
 I4L  C17  H13  single    0.970  0.020  1.090
 I4L  C17  H14  single    0.970  0.020  1.090
 I4L  C16  H11  single    0.970  0.020  1.090
 I4L  C16  H12  single    0.970  0.020  1.090
 I4L  C19  H16  single    0.970  0.020  1.090
 I4L  C19  H15  single    0.970  0.020  1.090
 I4L  O9   H21  single    0.850  0.020  0.980
 I4L  C22  H19  single    0.970  0.020  1.090
 I4L  C22  H18  single    0.970  0.020  1.090
 I4L  C15  H10  single    0.970  0.020  1.090
 I4L  C15  H9   single    0.970  0.020  1.090
 I4L  C14  H8   single    0.970  0.020  1.090
 I4L  C14  H7   single    0.970  0.020  1.090
 I4L  C11  H6   single    0.930  0.020  1.080
 I4L  C10  H5   single    0.930  0.020  1.080
 I4L  C9   H4   single    0.930  0.020  1.080
 I4L  C8   H3   single    0.930  0.020  1.080

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
 I4L  C    C1   O1   126.49  3.000
 I4L  C    C1   C2   118.17  3.000
 I4L  O1   C1   C2   115.34  3.000
 I4L  C5   C2   O2   124.26  3.000
 I4L  C5   C2   C1   120.01  3.000
 I4L  O2   C2   C1   115.73  3.000
 I4L  H1   O2   C2   107.68  3.000
 I4L  H2   C3   C    120.42  3.000
 I4L  H2   C3   C4   119.48  3.000
 I4L  C    C3   C4   120.10  3.000
 I4L  C13  C4   C5   121.20  3.000
 I4L  C13  C4   C3   118.96  3.000
 I4L  C5   C4   C3   119.84  3.000
 I4L  C6   C5   C4   120.65  3.000
 I4L  C4   C5   C2   120.26  3.000
 I4L  C6   C5   C2   119.08  3.000
 I4L  C7   C6   C5   118.50  3.000
 I4L  C7   C6   O4   120.56  3.000
 I4L  C5   C6   O4   120.94  3.000
 I4L  H    O1   C1   110.06  3.000
 I4L  C    S    N    106.67  3.000
 I4L  C    S    O    106.39  3.000
 I4L  N    S    O    107.07  3.000
 I4L  C    S    O11  108.95  3.000
 I4L  O    S    O11  119.20  3.000
 I4L  N    S    O11  107.93  3.000
 I4L  C14  N    C17  112.04  3.000
 I4L  C14  N    S    117.22  3.000
 I4L  C17  N    S    116.20  3.000
 I4L  H14  C17  H13  108.83  3.000
 I4L  H14  C17  C16  109.44  3.000
 I4L  H13  C17  C16  107.93  3.000
 I4L  H14  C17  N    110.94  3.000
 I4L  H13  C17  N    109.95  3.000
 I4L  C16  C17  N    109.69  3.000
 I4L  H12  C16  H11  108.24  3.000
 I4L  H12  C16  N1   111.49  3.000
 I4L  H11  C16  N1   109.22  3.000
 I4L  H12  C16  C17  107.19  3.000
 I4L  H11  C16  C17  109.27  3.000
 I4L  N1   C16  C17  111.34  3.000
 I4L  C15  N1   C18  120.05  3.000
 I4L  C15  N1   C16  111.95  3.000
 I4L  C18  N1   C16  127.57  3.000
 I4L  C19  C18  O10  119.93  3.000
 I4L  O10  C18  N1   120.56  3.000
 I4L  C19  C18  N1   119.51  3.000
 I4L  H15  C19  H16  106.32  3.000
 I4L  H15  C19  C20  109.13  3.000
 I4L  H16  C19  C20  107.85  3.000
 I4L  H15  C19  C18  113.43  3.000
 I4L  H16  C19  C18  106.35  3.000
 I4L  C20  C19  C18  113.35  3.000
 I4L  C21  C20  C22  113.29  3.000
 I4L  C21  C20  O9   108.47  3.000
 I4L  C22  C20  O9   109.49  3.000
 I4L  O9   C20  C19  110.01  3.000
 I4L  C21  C20  C19  107.75  3.000
 I4L  C22  C20  C19  107.79  3.000
 I4L  H21  O9   C20  101.83  3.000
 I4L  H18  C22  H19  105.75  3.000
 I4L  H18  C22  C23  108.06  3.000
 I4L  H19  C22  C23  109.23  3.000
 I4L  H18  C22  C20  108.91  3.000
 I4L  H19  C22  C20  109.09  3.000
 I4L  C23  C22  C20  115.38  3.000
 I4L  O7   C23  O8   126.34  3.000
 I4L  O8   C23  C22  117.41  3.000
 I4L  O7   C23  C22  116.20  3.000
 I4L  C20  C21  O5   118.09  3.000
 I4L  C20  C21  O6   114.43  3.000
 I4L  O5   C21  O6   127.36  3.000
 I4L  H9   C15  H10  108.14  3.000
 I4L  H9   C15  C14  109.48  3.000
 I4L  H10  C15  C14  109.00  3.000
 I4L  H9   C15  N1   109.89  3.000
 I4L  H10  C15  N1   109.86  3.000
 I4L  C14  C15  N1   110.44  3.000
 I4L  H7   C14  H8   108.81  3.000
 I4L  H7   C14  C15  109.02  3.000
 I4L  H8   C14  C15  109.35  3.000
 I4L  H7   C14  N    109.98  3.000
 I4L  H8   C14  N    110.80  3.000
 I4L  C15  C14  N    108.86  3.000
 I4L  S    C    C3   117.19  3.000
 I4L  C3   C    C1   121.61  3.000
 I4L  S    C    C1   121.15  3.000
 I4L  C12  C13  C4   117.54  3.000
 I4L  C12  C13  O3   121.16  3.000
 I4L  C4   C13  O3   121.30  3.000
 I4L  C7   C12  C11  119.60  3.000
 I4L  C11  C12  C13  119.24  3.000
 I4L  C7   C12  C13  121.16  3.000
 I4L  H6   C11  C10  119.99  3.000
 I4L  H6   C11  C12  119.82  3.000
 I4L  C10  C11  C12  120.19  3.000
 I4L  H5   C10  C9   120.04  3.000
 I4L  H5   C10  C11  119.78  3.000
 I4L  C9   C10  C11  120.18  3.000
 I4L  H4   C9   C8   119.82  3.000
 I4L  H4   C9   C10  120.12  3.000
 I4L  C8   C9   C10  120.07  3.000
 I4L  H3   C8   C7   119.99  3.000
 I4L  H3   C8   C9   119.94  3.000
 I4L  C7   C8   C9   120.07  3.000
 I4L  C8   C7   C12  119.89  3.000
 I4L  C12  C7   C6   120.94  3.000
 I4L  C8   C7   C6   119.17  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
 I4L  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 I4L  CONST_02  C4   C3   C    C1      0.00   0.0  0
 I4L  CONST_03  C3   C    C1   C2      0.00   0.0  0
 I4L  CONST_04  C7   C6   C5   C2    180.00   0.0  0
 I4L  CONST_05  C3   C4   C5   C2      0.00   0.0  0
 I4L  CONST_06  C12  C13  C4   C3    180.00   0.0  0
 I4L  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 I4L  CONST_08  C7   C12  C13  C4      0.00   0.0  0
 I4L  CONST_09  C11  C12  C13  C4    180.00   0.0  0
 I4L  CONST_10  C    C1   C2   C5      0.00   0.0  0
 I4L  CONST_11  C8   C7   C6   C5    180.00   0.0  0
 I4L  CONST_12  C12  C7   C6   C5      0.00   0.0  0
 I4L  CONST_13  C    C3   C4   C5      0.00   0.0  0
 I4L  CONST_14  C12  C13  C4   C5      0.00   0.0  0
 I4L  CONST_15  C9   C8   C7   C12     0.00   0.0  0
 I4L  CONST_16  C9   C10  C11  C12     0.00   0.0  0
 I4L  CONST_17  C8   C7   C12  C11     0.00   0.0  0
 I4L  CONST_18  C8   C9   C10  C11     0.00   0.0  0
 I4L  CONST_19  C7   C8   C9   C10     0.00   0.0  0
 I4L  CONST_20  C7   C12  C11  C10     0.00   0.0  0
 I4L  CONST_21  S    C    C1   C2    180.00   0.0  0
 I4L  CONST_22  O4   C6   C5   C2      0.00   0.0  0
 I4L  CONST_23  C    C1   C2   O2    180.00   0.0  0
 I4L  CONST_24  C6   C5   C2   O2      0.00   0.0  0
 I4L  CONST_25  C4   C5   C2   O2    180.00   0.0  0
 I4L  CONST_26  O1   C1   C    C3    180.00   0.0  0
 I4L  CONST_27  O3   C13  C4   C3      0.00   0.0  0
 I4L  CONST_28  C5   C4   C13  O3    180.00   0.0  0
 I4L  CONST_29  C7   C12  C13  O3    180.00   0.0  0
 I4L  CONST_30  C11  C12  C13  O3      0.00   0.0  0
 I4L  CONST_31  O4   C6   C5   C4    180.00   0.0  0
 I4L  CONST_32  S    C    C3   C4    180.00   0.0  0
 I4L  CONST_33  C8   C7   C6   O4      0.00   0.0  0
 I4L  CONST_34  C12  C7   C6   O4    180.00   0.0  0
 I4L  CONST_35  O1   C1   C2   C5    180.00   0.0  0
 I4L  CONST_36  H2   C3   C    C1    180.00   0.0  0
 I4L  CONST_37  H2   C3   C4   C5    180.00   0.0  0
 I4L  CONST_38  H3   C8   C7   C6      0.00   0.0  0
 I4L  CONST_39  H2   C3   C4   C13     0.00   0.0  0
 I4L  CONST_40  H6   C11  C12  C13     0.00   0.0  0
 I4L  CONST_41  H3   C8   C7   C12   180.00   0.0  0
 I4L  CONST_42  H5   C10  C11  C12   180.00   0.0  0
 I4L  CONST_43  H4   C9   C10  C11   180.00   0.0  0
 I4L  CONST_44  H3   C8   C9   C10   180.00   0.0  0
 I4L  CONST_45  H6   C11  C10  C9    180.00   0.0  0
 I4L  CONST_46  H5   C10  C9   C8    180.00   0.0  0
 I4L  CONST_47  H4   C9   C8   C7    180.00   0.0  0
 I4L  CONST_48  H6   C11  C12  C7    180.00   0.0  0
 I4L  CONST_49  C19  C18  N1   C16     0.00   0.0  0
 I4L  CONST_50  O10  C18  N1   C16   180.00   0.0  0
 I4L  CONST_51  C15  N1   C18  O10     0.00   0.0  0
 I4L  CONST_52  C15  N1   C18  C19   180.00   0.0  0
 I4L  Var_01    N1   C16  C17  N      54.18  30.0  1
 I4L  Var_02    N1   C15  C14  N     -57.91  30.0  1
 I4L  Var_03    C15  N1   C16  C17   -56.04  30.0  1
 I4L  Var_04    C15  C14  N    C17    58.27  30.0  1
 I4L  Var_05    C14  C15  N1   C16    57.91  30.0  1
 I4L  Var_06    C14  N    C17  C16   -56.40  30.0  1
 I4L  Var_07    N    S    C    C1    -99.77  30.0  2
 I4L  Var_08    N    S    C    C3     77.79  30.0  2
 I4L  Var_09    C16  C17  N    S     165.08  30.0  1
 I4L  Var_10    C15  C14  N    S    -163.68  30.0  1
 I4L  Var_11    C18  N1   C16  C17   131.60  30.0  1
 I4L  Var_12    C    S    N    C17    61.87  30.0  3
 I4L  Var_13    C14  C15  N1   C18  -129.08  30.0  1
 I4L  Var_14    C    S    N    C14   -74.46  30.0  3
 I4L  Var_15    H11  C16  C17  N     -66.55  30.0  1
 I4L  Var_16    H12  C16  C17  N     176.36  30.0  1
 I4L  Var_17    H10  C15  C14  N    -178.68  30.0  1
 I4L  Var_18    H9   C15  C14  N      63.22  30.0  1
 I4L  Var_19    H8   C14  N    C17   -62.02  30.0  1
 I4L  Var_20    H7   C14  N    C17   177.65  30.0  1
 I4L  Var_21    H10  C15  N1   C16   178.17  30.0  1
 I4L  Var_22    H9   C15  N1   C16   -62.98  30.0  1
 I4L  Var_23    H13  C17  C16  N1    173.97  30.0  1
 I4L  Var_24    H14  C17  C16  N1    -67.74  30.0  1
 I4L  Var_25    H8   C14  C15  N1     63.27  30.0  1
 I4L  Var_26    H7   C14  C15  N1   -177.89  30.0  1
 I4L  Var_27    H11  C16  N1   C15    64.73  30.0  1
 I4L  Var_28    H12  C16  N1   C15  -175.70  30.0  1
 I4L  Var_29    H13  C17  N    C14  -174.94  30.0  1
 I4L  Var_30    H14  C17  N    C14    64.63  30.0  1
 I4L  Var_31    O    S    C    C1     14.27  30.0  2
 I4L  Var_32    O11  S    C    C1    143.96  30.0  2
 I4L  Var_33    O    S    C    C3   -168.17  30.0  2
 I4L  Var_34    O11  S    C    C3    -38.48  30.0  2
 I4L  Var_35    C17  N    S    O11   178.81  30.0  3
 I4L  Var_36    C14  N    S    O11    42.48  30.0  3
 I4L  Var_37    C17  N    S    O     -51.72  30.0  3
 I4L  Var_38    C14  N    S    O     171.95  30.0  3
 I4L  Var_39    H13  C17  N    S      46.54  30.0  1
 I4L  Var_40    H14  C17  N    S     -73.89  30.0  1
 I4L  Var_41    H8   C14  N    S      76.04  30.0  1
 I4L  Var_42    H7   C14  N    S     -44.30  30.0  1
 I4L  Var_43    H11  C16  N1   C18  -107.64  30.0  1
 I4L  Var_44    H12  C16  N1   C18    11.94  30.0  1
 I4L  Var_45    H10  C15  N1   C18    -8.82  30.0  1
 I4L  Var_46    H9   C15  N1   C18   110.04  30.0  1
 I4L  Var_47    C20  C19  C18  N1   -100.27  30.0  2
 I4L  Var_48    H16  C19  C18  N1    141.40  30.0  2
 I4L  Var_49    H15  C19  C18  N1     24.90  30.0  2
 I4L  Var_50    C20  C19  C18  O10    78.95  30.0  2
 I4L  Var_51    O7   C23  C22  C20  -145.03  30.0  2
 I4L  Var_52    O8   C23  C22  C20    37.20  30.0  2
 I4L  Var_53    H16  C19  C18  O10   -39.37  30.0  2
 I4L  Var_54    H15  C19  C18  O10  -155.87  30.0  2
 I4L  Var_55    H19  C22  C23  O8    160.48  30.0  3
 I4L  Var_56    H18  C22  C23  O8    -84.94  30.0  3
 I4L  Var_57    H19  C22  C23  O7    -21.75  30.0  3
 I4L  Var_58    H18  C22  C23  O7     92.84  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
 I4L  chir_01  C20  C21  O9  C19  positiv

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
 I4L  plan-1  C1   0.020
 I4L  plan-1  C2   0.020
 I4L  plan-1  O2   0.020
 I4L  plan-1  C3   0.020
 I4L  plan-1  O3   0.020
 I4L  plan-1  C4   0.020
 I4L  plan-1  O4   0.020
 I4L  plan-1  C5   0.020
 I4L  plan-1  C6   0.020
 I4L  plan-1  O1   0.020
 I4L  plan-1  S    0.020
 I4L  plan-1  C    0.020
 I4L  plan-1  C13  0.020
 I4L  plan-1  C12  0.020
 I4L  plan-1  C11  0.020
 I4L  plan-1  C10  0.020
 I4L  plan-1  C9   0.020
 I4L  plan-1  C8   0.020
 I4L  plan-1  C7   0.020
 I4L  plan-1  H2   0.020
 I4L  plan-1  H6   0.020
 I4L  plan-1  H5   0.020
 I4L  plan-1  H4   0.020
 I4L  plan-1  H3   0.020
 I4L  plan-2  C16  0.020
 I4L  plan-2  N1   0.020
 I4L  plan-2  C18  0.020
 I4L  plan-2  O10  0.020
 I4L  plan-2  C19  0.020
 I4L  plan-2  C15  0.020
 I4L  plan-3  C22  0.020
 I4L  plan-3  C23  0.020
 I4L  plan-3  O8   0.020
 I4L  plan-3  O7   0.020
 I4L  plan-4  O6   0.020
 I4L  plan-4  O5   0.020
 I4L  plan-4  C20  0.020
 I4L  plan-4  C21  0.020

