# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 07:05:10 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](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
 8HI  8HI  '(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid'  ligand  81  45  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8HI
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
 8HI  N1    N  NH1   0  -0.737  24.9704  -18.7608  30.0609
 8HI  C4    C  CR16  0  -0.286  25.1175  -19.3301  24.1213
 8HI  C5    C  CR16  0  -0.399  25.6055  -19.2924  22.8231
 8HI  C6    C  CR5   0  -0.026  23.7410  -18.3753  25.9809
 8HI  C7    C  CR5   0   0.346  22.3988  -18.3818  26.3202
 8HI  C8    C  CR5   0   0.190  23.5520  -18.2874  28.2229
 8HI  C10   C  CR6   0  -0.041  25.9399  -18.2047  27.3128
 8HI  C13   C  CR16  0  -0.261  28.7100  -17.9571  27.6130
 8HI  C15   C  CR16  0  -0.290  26.5089  -16.9866  27.6836
 8HI  C17   C  CR6   0   0.388  25.7514  -18.5223  31.1858
 8HI  C20   C  CR6   0  -0.226  27.4627  -18.1328  33.3414
 8HI  C21   C  CR16  0  -0.225  26.1400  -17.7236  33.4226
 8HI  C22   C  CR16  0  -0.295  25.2802  -17.9198  32.3542
 8HI  C24   C  CH3   0  -0.672  20.9831  -19.5032  29.4350
 8HI  C28   C  CH1   0   0.051  19.9582  -16.9062  23.7887
 8HI  O5    O  OH1   0  -0.593  21.5591  -11.8839  24.1658
 8HI  O6    O  O     0  -0.443  20.5247  -10.9652  22.4197
 8HI  C31   C  CH2   0  -0.576  19.7055  -13.0509  23.2864
 8HI  C30   C  CH1   0   0.022  20.3915  -14.3770  23.6197
 8HI  O4    O  OH1   0  -0.669  21.4471  -14.6493  22.7174
 8HI  C29   C  CH2   0  -0.481  19.3796  -15.5129  23.5414
 8HI  O3    O  OH1   0  -0.669  18.9728  -17.9000  23.5727
 8HI  C27   C  CH2   0  -0.480  20.5947  -17.0493  25.1644
 8HI  C3    C  CR6   0   0.005  24.2702  -18.3350  24.6089
 8HI  C2    C  CR16  0  -0.296  23.9189  -17.2944  23.7462
 8HI  C1    C  CR16  0  -0.397  24.3840  -17.2445  22.4407
 8HI  C     C  CR6   0   0.513  25.2272  -18.2470  22.0037
 8HI  F     F  F     0  -0.316  25.6879  -18.2089  20.7424
 8HI  N     N  NR5   0  -0.541  22.2875  -18.3135  27.6756
 8HI  C23   C  CH1   0  -0.114  20.9930  -18.4179  28.3673
 8HI  C25   C  CH3   0  -0.661  20.4790  -17.0754  28.8736
 8HI  C9    C  CR5   0   0.010  24.4744  -18.3301  27.1878
 8HI  C11   C  CR16  0  -0.299  26.7795  -19.2960  27.0915
 8HI  C12   C  CR16  0  -0.242  28.1552  -19.1734  27.2401
 8HI  C14   C  CR16  0  -0.235  27.8824  -16.8637  27.8347
 8HI  C16   C  C     0   0.468  23.8635  -18.0744  29.6461
 8HI  O     O  O     0  -0.450  23.2344  -17.3325  30.3802
 8HI  C18   C  CR16  0  -0.323  27.0868  -18.9361  31.1215
 8HI  C19   C  CR16  0  -0.224  27.9382  -18.7501  32.1898
 8HI  S     S  S     0   1.360  28.5642  -17.8436  34.6932
 8HI  O1    O  OS    0  -0.658  27.7665  -17.6341  35.8900
 8HI  O2    O  OS    0  -0.660  29.5841  -18.8792  34.6682
 8HI  N2    N  NC2   0  -0.879  29.3478  -16.4255  34.4082
 8HI  HN1   H  HNH1  0   0.424  25.3968  -19.3718  29.3806
 8HI  H4    H  HCR6  0   0.253  25.3900  -20.1630  24.7548
 8HI  H5    H  HCR6  0   0.278  26.2582  -20.0726  22.4538
 8HI  H13   H  HCR6  0   0.258  29.7813  -17.8619  27.7328
 8HI  H15   H  HCR6  0   0.251  25.8681  -16.1310  27.8569
 8HI  H21   H  HCR6  0   0.285  25.7572  -17.2597  34.3213
 8HI  H22   H  HCR6  0   0.288  24.2513  -17.6157  32.4477
 8HI  H24   H  HCH3  0   0.243  21.4051  -20.4344  29.0570
 8HI  H24A  H  HCH3  0   0.240  21.5177  -19.2147  30.3370
 8HI  H24B  H  HCH3  0   0.247  19.9502  -19.7006  29.7221
 8HI  H26   H  HCH2  0   0.263  21.6522  -18.7700  24.4121
 8HI  H26A  H  HCH2  0   0.268  20.5077  -19.1679  25.6542
 8HI  H28   H  HCH1  0   0.230  20.7299  -17.1023  23.0383
 8HI  HO5   H  HOH1  0   0.484  22.1182  -11.0945  24.1020
 8HI  H31   H  HCH2  0   0.285  18.9514  -12.8390  24.0521
 8HI  H31A  H  HCH2  0   0.268  19.1766  -13.1173  22.3341
 8HI  H30   H  HCH1  0   0.228  20.7722  -14.3185  24.6450
 8HI  HO4   H  HOH1  0   0.454  22.2336  -14.1780  23.0073
 8HI  H29   H  HCH2  0   0.240  18.9018  -15.5078  22.5560
 8HI  H29A  H  HCH2  0   0.233  18.5908  -15.3128  24.2748
 8HI  HO3   H  HOH1  0   0.440  18.2760  -17.7779  24.2269
 8HI  H27   H  HCH2  0   0.240  19.8429  -16.8679  25.9401
 8HI  H27A  H  HCH2  0   0.248  21.3533  -16.2741  25.2919
 8HI  H2    H  HCR6  0   0.251  23.2677  -16.5020  24.0927
 8HI  H1    H  HCR6  0   0.277  24.0966  -16.4367  21.7804
 8HI  H23   H  HCH1  0   0.263  20.3027  -18.7474  27.5929
 8HI  H25   H  HCH3  0   0.231  19.4363  -17.1850  29.1733
 8HI  H25A  H  HCH3  0   0.250  21.0464  -16.7202  29.7279
 8HI  H25B  H  HCH3  0   0.233  20.5198  -16.3160  28.0930
 8HI  H11   H  HCR6  0   0.262  26.3547  -20.2534  26.8163
 8HI  H12   H  HCR6  0   0.259  28.7915  -20.0319  27.0688
 8HI  H14   H  HCR6  0   0.258  28.3064  -15.9123  28.1282
 8HI  H18   H  HCR6  0   0.276  27.4647  -19.3963  30.2162
 8HI  H19   H  HCR6  0   0.287  28.9647  -19.0823  32.1130
 8HI  HN2   H  HNC2  0   0.415  29.9431  -16.4467  33.5879
 8HI  HN2A  H  HNC2  0   0.416  28.7384  -15.6153  34.3964
 8HI  C26   C  CH2   0  -0.550  21.2524  -18.4230  25.3669
 8HI  C32   C  C     0   0.532  20.6245  -11.8613  23.2202

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
 8HI  C16  N1    single    1.367  0.020  1.367
 8HI  N1   C17   single    1.390  0.020  1.390
 8HI  N1   HN1   single    0.860  0.020  1.020
 8HI  C5   C4    aromatic  1.387  0.020  1.387
 8HI  C4   C3    aromatic  1.395  0.020  1.395
 8HI  C4   H4    single    0.930  0.020  1.080
 8HI  C    C5    aromatic  1.381  0.020  1.381
 8HI  C5   H5    single    0.930  0.020  1.080
 8HI  C3   C6    single    1.471  0.020  1.471
 8HI  C6   C7    aromatic  1.384  0.020  1.384
 8HI  C6   C9    aromatic  1.413  0.020  1.413
 8HI  C26  C7    single    1.492  0.020  1.492
 8HI  C7   N     aromatic  1.362  0.020  1.362
 8HI  C9   C8    aromatic  1.387  0.020  1.387
 8HI  N    C8    aromatic  1.378  0.020  1.378
 8HI  C8   C16   single    1.472  0.020  1.472
 8HI  C15  C10   aromatic  1.395  0.020  1.395
 8HI  C10  C9    single    1.476  0.020  1.476
 8HI  C10  C11   aromatic  1.395  0.020  1.395
 8HI  C14  C13   aromatic  1.389  0.020  1.389
 8HI  C13  C12   aromatic  1.388  0.020  1.388
 8HI  C13  H13   single    0.930  0.020  1.080
 8HI  C14  C15   aromatic  1.387  0.020  1.387
 8HI  C15  H15   single    0.930  0.020  1.080
 8HI  C17  C18   aromatic  1.400  0.020  1.400
 8HI  C17  C22   aromatic  1.397  0.020  1.397
 8HI  C19  C20   aromatic  1.390  0.020  1.390
 8HI  C21  C20   aromatic  1.387  0.020  1.387
 8HI  C20  S     single    1.768  0.020  1.768
 8HI  C22  C21   aromatic  1.385  0.020  1.385
 8HI  C21  H21   single    0.930  0.020  1.080
 8HI  C22  H22   single    0.930  0.020  1.080
 8HI  C23  C24   single    1.522  0.020  1.522
 8HI  C24  H24   single    0.970  0.020  1.090
 8HI  C24  H24A  single    0.970  0.020  1.090
 8HI  C24  H24B  single    0.970  0.020  1.090
 8HI  C26  C27   single    1.536  0.020  1.536
 8HI  C26  H26   single    0.970  0.020  1.090
 8HI  C26  H26A  single    0.970  0.020  1.090
 8HI  C29  C28   single    1.529  0.020  1.529
 8HI  C28  O3    single    1.416  0.020  1.416
 8HI  C28  C27   single    1.523  0.020  1.523
 8HI  C28  H28   single    0.970  0.020  1.090
 8HI  C32  O5    single    1.330  0.020  1.330
 8HI  O5   HO5   single    0.850  0.020  0.980
 8HI  O6   C32   double    1.206  0.020  1.206
 8HI  C32  C31   single    1.505  0.020  1.505
 8HI  C31  C30   single    1.530  0.020  1.530
 8HI  C31  H31   single    0.970  0.020  1.090
 8HI  C31  H31A  single    0.970  0.020  1.090
 8HI  O4   C30   single    1.415  0.020  1.415
 8HI  C30  C29   single    1.523  0.020  1.523
 8HI  C30  H30   single    0.970  0.020  1.090
 8HI  O4   HO4   single    0.850  0.020  0.980
 8HI  C29  H29   single    0.970  0.020  1.090
 8HI  C29  H29A  single    0.970  0.020  1.090
 8HI  O3   HO3   single    0.850  0.020  0.980
 8HI  C27  H27   single    0.970  0.020  1.090
 8HI  C27  H27A  single    0.970  0.020  1.090
 8HI  C2   C3    aromatic  1.397  0.020  1.397
 8HI  C1   C2    aromatic  1.387  0.020  1.387
 8HI  C2   H2    single    0.930  0.020  1.080
 8HI  C    C1    aromatic  1.381  0.020  1.381
 8HI  C1   H1    single    0.930  0.020  1.080
 8HI  F    C     single    1.343  0.020  1.343
 8HI  N    C23   single    1.471  0.020  1.471
 8HI  C23  C25   single    1.524  0.020  1.524
 8HI  C23  H23   single    0.970  0.020  1.090
 8HI  C25  H25   single    0.970  0.020  1.090
 8HI  C25  H25A  single    0.970  0.020  1.090
 8HI  C25  H25B  single    0.970  0.020  1.090
 8HI  C12  C11   aromatic  1.389  0.020  1.389
 8HI  C11  H11   single    0.930  0.020  1.080
 8HI  C12  H12   single    0.930  0.020  1.080
 8HI  C14  H14   single    0.930  0.020  1.080
 8HI  C16  O     double    1.219  0.020  1.219
 8HI  C18  C19   aromatic  1.379  0.020  1.379
 8HI  C18  H18   single    0.930  0.020  1.080
 8HI  C19  H19   single    0.930  0.020  1.080
 8HI  S    N2    single    1.645  0.020  1.645
 8HI  S    O2    double    1.454  0.020  1.454
 8HI  S    O1    double    1.453  0.020  1.453
 8HI  N2   HN2   single    0.890  0.020  1.040
 8HI  N2   HN2A  single    0.890  0.020  1.040

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
 8HI  HN1   N1   C16   116.21  3.000
 8HI  HN1   N1   C17   114.34  3.000
 8HI  C16   N1   C17   127.91  3.000
 8HI  H4    C4   C3    119.85  3.000
 8HI  H4    C4   C5    118.71  3.000
 8HI  C3    C4   C5    121.42  3.000
 8HI  H5    C5   C     120.56  3.000
 8HI  H5    C5   C4    120.79  3.000
 8HI  C     C5   C4    118.65  3.000
 8HI  C9    C6   C3    127.52  3.000
 8HI  C9    C6   C7    107.10  3.000
 8HI  C3    C6   C7    125.28  3.000
 8HI  N     C7   C26   125.08  3.000
 8HI  N     C7   C6    108.85  3.000
 8HI  C26   C7   C6    126.06  3.000
 8HI  C16   C8   C9    125.81  3.000
 8HI  C16   C8   N     125.50  3.000
 8HI  C9    C8   N     108.26  3.000
 8HI  C11   C10  C9    121.19  3.000
 8HI  C11   C10  C15   118.68  3.000
 8HI  C9    C10  C15   120.12  3.000
 8HI  H13   C13  C14   120.19  3.000
 8HI  H13   C13  C12   120.17  3.000
 8HI  C14   C13  C12   119.64  3.000
 8HI  H15   C15  C14   119.90  3.000
 8HI  H15   C15  C10   119.42  3.000
 8HI  C14   C15  C10   120.68  3.000
 8HI  C18   C17  C22   119.20  3.000
 8HI  C22   C17  N1    124.16  3.000
 8HI  C18   C17  N1    116.63  3.000
 8HI  S     C20  C19   119.53  3.000
 8HI  S     C20  C21   120.08  3.000
 8HI  C19   C20  C21   120.37  3.000
 8HI  H21   C21  C22   118.81  3.000
 8HI  H21   C21  C20   120.85  3.000
 8HI  C22   C21  C20   120.33  3.000
 8HI  H22   C22  C21   119.08  3.000
 8HI  H22   C22  C17   121.12  3.000
 8HI  C21   C22  C17   119.80  3.000
 8HI  H24B  C24  H24A  107.18  3.000
 8HI  H24B  C24  H24   107.67  3.000
 8HI  H24A  C24  H24   108.90  3.000
 8HI  H24B  C24  C23   108.66  3.000
 8HI  H24A  C24  C23   112.91  3.000
 8HI  H24   C24  C23   111.30  3.000
 8HI  H28   C28  C27   107.94  3.000
 8HI  H28   C28  O3    105.10  3.000
 8HI  C27   C28  O3    111.27  3.000
 8HI  H28   C28  C29   108.62  3.000
 8HI  C27   C28  C29   112.95  3.000
 8HI  O3    C28  C29   110.58  3.000
 8HI  HO5   O5   C32   110.17  3.000
 8HI  H31A  C31  H31   106.75  3.000
 8HI  H31A  C31  C30   110.77  3.000
 8HI  H31   C31  C30   108.91  3.000
 8HI  H31A  C31  C32   107.80  3.000
 8HI  H31   C31  C32   107.36  3.000
 8HI  C30   C31  C32   114.90  3.000
 8HI  H30   C30  C29   108.59  3.000
 8HI  H30   C30  O4    110.36  3.000
 8HI  C29   C30  O4    108.62  3.000
 8HI  H30   C30  C31   108.27  3.000
 8HI  C29   C30  C31   109.71  3.000
 8HI  O4    C30  C31   111.25  3.000
 8HI  HO4   O4   C30   108.88  3.000
 8HI  H29A  C29  H29   106.71  3.000
 8HI  H29A  C29  C30   107.92  3.000
 8HI  H29   C29  C30   109.42  3.000
 8HI  H29A  C29  C28   109.31  3.000
 8HI  H29   C29  C28   108.35  3.000
 8HI  C30   C29  C28   114.82  3.000
 8HI  HO3   O3   C28   108.10  3.000
 8HI  H27A  C27  H27   106.05  3.000
 8HI  H27A  C27  C28   109.22  3.000
 8HI  H27   C27  C28   109.72  3.000
 8HI  H27A  C27  C26   108.78  3.000
 8HI  H27   C27  C26   110.40  3.000
 8HI  C28   C27  C26   112.46  3.000
 8HI  C2    C3   C6    120.40  3.000
 8HI  C2    C3   C4    117.93  3.000
 8HI  C6    C3   C4    121.67  3.000
 8HI  H2    C2   C1    118.47  3.000
 8HI  H2    C2   C3    119.93  3.000
 8HI  C1    C2   C3    121.60  3.000
 8HI  H1    C1   C     120.73  3.000
 8HI  H1    C1   C2    120.81  3.000
 8HI  C     C1   C2    118.46  3.000
 8HI  F     C    C1    119.07  3.000
 8HI  F     C    C5    118.99  3.000
 8HI  C1    C    C5    121.94  3.000
 8HI  C23   N    C8    128.46  3.000
 8HI  C23   N    C7    122.43  3.000
 8HI  C8    N    C7    108.74  3.000
 8HI  H23   C23  C25   106.81  3.000
 8HI  H23   C23  N     104.18  3.000
 8HI  C25   C23  N     112.97  3.000
 8HI  H23   C23  C24   106.20  3.000
 8HI  C25   C23  C24   113.13  3.000
 8HI  N     C23  C24   112.70  3.000
 8HI  H25B  C25  H25A  108.43  3.000
 8HI  H25B  C25  H25   107.62  3.000
 8HI  H25A  C25  H25   108.45  3.000
 8HI  H25B  C25  C23   111.30  3.000
 8HI  H25A  C25  C23   111.93  3.000
 8HI  H25   C25  C23   108.98  3.000
 8HI  C10   C9   C8    126.47  3.000
 8HI  C10   C9   C6    126.18  3.000
 8HI  C8    C9   C6    107.05  3.000
 8HI  H11   C11  C12   119.59  3.000
 8HI  H11   C11  C10   119.73  3.000
 8HI  C12   C11  C10   120.68  3.000
 8HI  H12   C12  C11   119.69  3.000
 8HI  H12   C12  C13   120.18  3.000
 8HI  C11   C12  C13   120.13  3.000
 8HI  H14   C14  C15   119.69  3.000
 8HI  H14   C14  C13   120.12  3.000
 8HI  C15   C14  C13   120.19  3.000
 8HI  O     C16  C8    124.13  3.000
 8HI  O     C16  N1    122.75  3.000
 8HI  C8    C16  N1    113.08  3.000
 8HI  H18   C18  C19   119.30  3.000
 8HI  H18   C18  C17   119.78  3.000
 8HI  C19   C18  C17   120.92  3.000
 8HI  H19   C19  C18   119.31  3.000
 8HI  H19   C19  C20   121.32  3.000
 8HI  C18   C19  C20   119.37  3.000
 8HI  N2    S    O2    106.08  3.000
 8HI  O2    S    O1    120.12  3.000
 8HI  N2    S    O1    106.25  3.000
 8HI  O1    S    C20   108.14  3.000
 8HI  O2    S    C20   107.91  3.000
 8HI  N2    S    C20   107.78  3.000
 8HI  HN2A  N2   HN2   111.11  3.000
 8HI  HN2A  N2   S     113.87  3.000
 8HI  HN2   N2   S     113.70  3.000
 8HI  H26A  C26  H26   105.25  3.000
 8HI  H26A  C26  C27   110.65  3.000
 8HI  H26   C26  C27   109.00  3.000
 8HI  H26A  C26  C7    112.02  3.000
 8HI  H26   C26  C7    106.64  3.000
 8HI  C27   C26  C7    112.87  3.000
 8HI  C31   C32  O6    124.49  3.000
 8HI  C31   C32  O5    112.61  3.000
 8HI  O6    C32  O5    122.89  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
 8HI  CONST_01  C1   C    C5   C4      0.00   0.0  0
 8HI  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 8HI  CONST_05  C6   C3   C4   C5    180.00   0.0  0
 8HI  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 8HI  CONST_07  C2   C1   C    C5      0.00   0.0  0
 8HI  CONST_08  C1   C2   C3   C6    180.00   0.0  0
 8HI  CONST_09  C8   N    C7   C6      0.00   0.0  0
 8HI  CONST_10  N    C8   C9   C6      0.00   0.0  0
 8HI  CONST_14  C8   C9   C6   C7      0.00   0.0  0
 8HI  CONST_15  C10  C9   C6   C7    180.00   0.0  0
 8HI  CONST_16  C9   C8   N    C7      0.00   0.0  0
 8HI  CONST_17  C3   C6   C9   C8    180.00   0.0  0
 8HI  CONST_20  C13  C14  C15  C10     0.00   0.0  0
 8HI  CONST_21  C3   C6   C9   C10     0.00   0.0  0
 8HI  CONST_22  N    C8   C9   C10   180.00   0.0  0
 8HI  CONST_23  C13  C12  C11  C10     0.00   0.0  0
 8HI  CONST_24  C12  C11  C10  C15     0.00   0.0  0
 8HI  CONST_25  C12  C13  C14  C15     0.00   0.0  0
 8HI  CONST_26  C20  C19  C18  C17     0.00   0.0  0
 8HI  CONST_27  C20  C21  C22  C17     0.00   0.0  0
 8HI  CONST_28  C18  C19  C20  C21     0.00   0.0  0
 8HI  CONST_29  C18  C17  C22  C21     0.00   0.0  0
 8HI  CONST_30  C19  C18  C17  C22     0.00   0.0  0
 8HI  CONST_31  C19  C20  C21  C22     0.00   0.0  0
 8HI  CONST_32  C    C5   C4   C3      0.00   0.0  0
 8HI  CONST_33  N    C7   C6   C3    180.00   0.0  0
 8HI  CONST_34  C    C1   C2   C3      0.00   0.0  0
 8HI  CONST_36  C9   C6   C7   N       0.00   0.0  0
 8HI  CONST_37  C14  C15  C10  C9    180.00   0.0  0
 8HI  CONST_38  C12  C11  C10  C9    180.00   0.0  0
 8HI  CONST_39  C14  C15  C10  C11     0.00   0.0  0
 8HI  CONST_40  C14  C13  C12  C11     0.00   0.0  0
 8HI  CONST_41  C19  C18  C17  N1    180.00   0.0  0
 8HI  CONST_42  C21  C22  C17  N1    180.00   0.0  0
 8HI  CONST_43  F    C    C5   C4    180.00   0.0  0
 8HI  CONST_44  C23  N    C7   C6    180.00   0.0  0
 8HI  CONST_45  C16  C8   C9   C6    180.00   0.0  0
 8HI  CONST_46  C16  C8   N    C7    180.00   0.0  0
 8HI  CONST_47  C26  C7   N    C8    180.00   0.0  0
 8HI  CONST_48  C16  C8   C9   C10     0.00   0.0  0
 8HI  CONST_49  S    C20  C21  C22   180.00   0.0  0
 8HI  CONST_50  C3   C6   C7   C26     0.00   0.0  0
 8HI  CONST_51  C9   C6   C7   C26   180.00   0.0  0
 8HI  CONST_52  F    C    C1   C2    180.00   0.0  0
 8HI  CONST_53  C9   C8   N    C23   180.00   0.0  0
 8HI  CONST_54  S    C20  C19  C18   180.00   0.0  0
 8HI  CONST_55  H2   C2   C3   C4    180.00   0.0  0
 8HI  CONST_56  H1   C1   C    C5    180.00   0.0  0
 8HI  CONST_57  H4   C4   C3   C6      0.00   0.0  0
 8HI  CONST_58  H14  C14  C15  C10   180.00   0.0  0
 8HI  CONST_59  H12  C12  C11  C10   180.00   0.0  0
 8HI  CONST_60  H15  C15  C14  C13   180.00   0.0  0
 8HI  CONST_61  H11  C11  C12  C13   180.00   0.0  0
 8HI  CONST_62  H13  C13  C14  C15   180.00   0.0  0
 8HI  CONST_63  H19  C19  C18  C17   180.00   0.0  0
 8HI  CONST_64  H21  C21  C22  C17   180.00   0.0  0
 8HI  CONST_65  H18  C18  C19  C20   180.00   0.0  0
 8HI  CONST_66  H22  C22  C21  C20   180.00   0.0  0
 8HI  CONST_67  H5   C5   C4   C3    180.00   0.0  0
 8HI  CONST_71  HN1  N1   C17  C22   180.00   0.0  0
 8HI  CONST_73  HO5  O5   C32  O6      0.00   0.0  0
 8HI  Var_01    C9   C8   C16  N1    -41.72  30.0  2
 8HI  Var_02    C27  C26  C7   C6   -101.60  30.0  2
 8HI  Var_03    C24  C23  N    C7    125.83  30.0  2
 8HI  Var_04    N2   S    C20  C21   -93.97  30.0  2
 8HI  Var_05    C28  C27  C26  C7    151.42  30.0  3
 8HI  Var_06    HN2  N2   S    C20   -64.23  30.0  3
 8HI  Var_07    H24  C24  C23  N     -47.27  30.0  3
 8HI  Var_08    H25  C25  C23  N     167.70  30.0  3
 8HI  Var_09    C30  C31  C32  O5    -39.43  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
 8HI  chir_01  C28  C29  O3   C27  positiv
 8HI  chir_02  C30  O4   C31  C29  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
 8HI  plan-1  C6   0.020
 8HI  plan-1  C7   0.020
 8HI  plan-1  C8   0.020
 8HI  plan-1  C10  0.020
 8HI  plan-1  C3   0.020
 8HI  plan-1  N    0.020
 8HI  plan-1  C23  0.020
 8HI  plan-1  C9   0.020
 8HI  plan-1  C16  0.020
 8HI  plan-1  C26  0.020
 8HI  plan-2  C4   0.020
 8HI  plan-2  C5   0.020
 8HI  plan-2  C6   0.020
 8HI  plan-2  C3   0.020
 8HI  plan-2  C2   0.020
 8HI  plan-2  C1   0.020
 8HI  plan-2  C    0.020
 8HI  plan-2  F    0.020
 8HI  plan-2  H4   0.020
 8HI  plan-2  H5   0.020
 8HI  plan-2  H2   0.020
 8HI  plan-2  H1   0.020
 8HI  plan-3  C10  0.020
 8HI  plan-3  C13  0.020
 8HI  plan-3  C15  0.020
 8HI  plan-3  C9   0.020
 8HI  plan-3  C11  0.020
 8HI  plan-3  C12  0.020
 8HI  plan-3  C14  0.020
 8HI  plan-3  H13  0.020
 8HI  plan-3  H15  0.020
 8HI  plan-3  H11  0.020
 8HI  plan-3  H12  0.020
 8HI  plan-3  H14  0.020
 8HI  plan-4  N1   0.020
 8HI  plan-4  C17  0.020
 8HI  plan-4  C20  0.020
 8HI  plan-4  C21  0.020
 8HI  plan-4  C22  0.020
 8HI  plan-4  C18  0.020
 8HI  plan-4  C19  0.020
 8HI  plan-4  S    0.020
 8HI  plan-4  H21  0.020
 8HI  plan-4  H22  0.020
 8HI  plan-4  H18  0.020
 8HI  plan-4  H19  0.020
 8HI  plan-5  N1   0.020
 8HI  plan-5  C8   0.020
 8HI  plan-5  C17  0.020
 8HI  plan-5  C16  0.020
 8HI  plan-5  O    0.020
 8HI  plan-5  HN1  0.020
 8HI  plan-6  O5   0.020
 8HI  plan-6  O6   0.020
 8HI  plan-6  C31  0.020
 8HI  plan-6  HO5  0.020
 8HI  plan-6  C32  0.020

