# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 17:55:02 2020
#   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  80  45  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.730   -2.8103   0.5127   0.0801
 8HI  C4    C  C1     0  -0.304    2.8425  -2.5260   0.6582
 8HI  C5    C  C1     0  -0.398    3.5453  -3.6895   0.9402
 8HI  C6    C  CR5    0  -0.028    1.0049  -1.3009  -0.5216
 8HI  C7    C  CR5    0   0.365    1.5175  -0.1257  -1.0417
 8HI  C8    C  CR5    0   0.198   -0.6911   0.1319  -0.8935
 8HI  C10   C  CR6    0  -0.045   -1.3575  -2.1406   0.0612
 8HI  C13   C  CR16   0  -0.267   -3.2001  -4.0112   1.0270
 8HI  C15   C  CR16   0  -0.300   -2.4499  -2.5300  -0.7146
 8HI  C17   C  CR6    0   0.397   -4.1877   0.6290   0.2136
 8HI  C20   C  CR6    0  -0.228   -6.9251   0.7648   0.6608
 8HI  C21   C  CR16   0  -0.226   -6.3668   1.4308  -0.4174
 8HI  C22   C  CR16   0  -0.299   -5.0007   1.3696  -0.6454
 8HI  C28   C  CH1    0   0.050    5.0749   1.3800  -0.5600
 8HI  O5    O  OC    -1  -0.622    9.8608   4.0763   2.1397
 8HI  O6    O  O      0  -0.618    9.7243   1.8570   2.0326
 8HI  C31   C  CH2    0  -0.584    7.7229   3.1042   1.7424
 8HI  C30   C  CH1    0   0.048    7.2114   2.1496   0.6727
 8HI  O4    O  OH1    0  -0.671    7.8638   2.3736  -0.5633
 8HI  C29   C  CH2    0  -0.488    5.6898   2.2155   0.5630
 8HI  O3    O  OH1    0  -0.664    5.2048   2.0017  -1.8257
 8HI  C27   C  CH2    0  -0.474    3.6166   1.0500  -0.2488
 8HI  C3    C  C      0  -0.014    1.7509  -2.5283  -0.2094
 8HI  C2    C  C1     0  -0.285    1.3689  -3.7438  -0.7813
 8HI  C1    C  C1     0  -0.395    2.0518  -4.9180  -0.5067
 8HI  C     C  C      0   0.510    3.1339  -4.8679   0.3513
 8HI  F     F  F      0  -0.317    3.8049  -6.0011   0.6196
 8HI  N     N  NR5    0  -0.542    0.4841   0.7342  -1.2745
 8HI  C23   C  CH1    0  -0.125    0.6787   2.0923  -1.8008
 8HI  C25   C  CH3    0  -0.650    0.3622   2.1759  -3.2881
 8HI  C9    C  CR5    0   0.030   -0.3979  -1.1370  -0.4246
 8HI  C11   C  CR16   0  -0.284   -1.1942  -2.7147   1.3221
 8HI  C12   C  CR16   0  -0.237   -2.1086  -3.6416   1.8017
 8HI  C14   C  CR16   0  -0.234   -3.3667  -3.4531  -0.2337
 8HI  C16   C  C      0   0.462   -2.0440   0.7058  -1.0332
 8HI  O     O  O      0  -0.446   -2.4545   1.2556  -2.0397
 8HI  C18   C  CR16   0  -0.328   -4.7683  -0.0409   1.2990
 8HI  C19   C  CR16   0  -0.207   -6.1245   0.0275   1.5273
 8HI  S     S  S      0   1.360   -8.6566   0.8741   0.9729
 8HI  O1    O  OS     0  -0.669   -8.8856   1.0325   2.4026
 8HI  O2    O  OS     0  -0.654   -9.2107   1.8763   0.0716
 8HI  N2    N  NC2    0  -0.887   -9.1497  -0.6607   0.6101
 8HI  HN1   H  HNH1   0   0.426   -2.3454   0.0806   0.8646
 8HI  H4    H  H      0   0.264    3.1472  -1.6063   1.1401
 8HI  H5    H  H      0   0.278    4.3916  -3.6762   1.6142
 8HI  H13   H  HCR6   0   0.255   -3.9158  -4.7308   1.4029
 8HI  H15   H  HCR6   0   0.250   -2.5825  -2.1136  -1.7060
 8HI  H21   H  HCR6   0   0.284   -6.9835   2.0111  -1.0895
 8HI  H22   H  HCR6   0   0.290   -4.5856   1.9086  -1.4801
 8HI  H24   H  HCH3   0   0.244    0.1986   3.0220   0.0984
 8HI  H24A  H  HCH3   0   0.249    0.3631   4.1333  -1.2571
 8HI  H24B  H  HCH3   0   0.242   -1.0958   3.1753  -1.0998
 8HI  H26   H  HCH2   0   0.264    3.4865  -0.7370  -1.4335
 8HI  H26A  H  HCH2   0   0.263    3.0286   0.6973  -2.3067
 8HI  H28   H  HCH1   0   0.223    5.6263   0.4368  -0.6452
 8HI  H31   H  HCH2   0   0.222    7.2142   2.8755   2.6871
 8HI  H31A  H  HCH2   0   0.202    7.4400   4.1302   1.4845
 8HI  H30   H  HCH1   0   0.209    7.4874   1.1313   0.9625
 8HI  HO4   H  HOH1   0   0.432    7.4698   3.1473  -0.9777
 8HI  H29   H  HCH2   0   0.222    5.3618   3.2579   0.4498
 8HI  H29A  H  HCH2   0   0.234    5.2808   1.8848   1.5220
 8HI  HO3   H  HOH1   0   0.438    4.7284   2.8387  -1.7981
 8HI  H27   H  HCH2   0   0.233    3.0633   1.9810  -0.0770
 8HI  H27A  H  HCH2   0   0.249    3.5791   0.5117   0.7006
 8HI  H2    H  H      0   0.256    0.5290  -3.7732  -1.4631
 8HI  H1    H  H      0   0.277    1.7520  -5.8540  -0.9597
 8HI  H23   H  HCH1   0   0.260    1.7453   2.2802  -1.6958
 8HI  H25   H  HCH3   0   0.246   -0.6892   1.9891  -3.4875
 8HI  H25A  H  HCH3   0   0.233    0.6123   3.1711  -3.6571
 8HI  H25B  H  HCH3   0   0.234    0.9562   1.4534  -3.8493
 8HI  H11   H  HCR6   0   0.247   -0.3520  -2.4225   1.9368
 8HI  H12   H  HCR6   0   0.255   -1.9693  -4.0714   2.7852
 8HI  H14   H  HCR6   0   0.255   -4.2095  -3.7422  -0.8482
 8HI  H18   H  HCR6   0   0.277   -4.1460  -0.6264   1.9649
 8HI  H19   H  HCR6   0   0.288   -6.5488  -0.4989   2.3718
 8HI  HN2   H  HNC2   0   0.415   -9.1564  -0.8439  -0.3882
 8HI  HN2A  H  HNC2   0   0.418  -10.0617  -0.8621   1.0099
 8HI  C26   C  CH2    0  -0.564    2.9427   0.2054  -1.3350
 8HI  C24   C  CH3    0  -0.679   -0.0174   3.1555  -0.9619
 8HI  C32   C  C      0   0.408    9.2389   3.0058   1.9826

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    1.365  0.020  1.365
 8HI  N1   C17   single    1.389  0.020  1.389
 8HI  N1   HN1   single    0.860  0.020  1.020
 8HI  C5   C4    aromatic  1.388  0.020  1.388
 8HI  C4   C3    aromatic  1.394  0.020  1.394
 8HI  C4   H4    single    0.930  0.020  1.080
 8HI  C    C5    aromatic  1.380  0.020  1.380
 8HI  C5   H5    single    0.930  0.020  1.080
 8HI  C3   C6    single    1.470  0.020  1.470
 8HI  C6   C7    aromatic  1.384  0.020  1.384
 8HI  C6   C9    aromatic  1.416  0.020  1.416
 8HI  C26  C7    single    1.492  0.020  1.492
 8HI  C7   N     aromatic  1.364  0.020  1.364
 8HI  C9   C8    aromatic  1.384  0.020  1.384
 8HI  N    C8    aromatic  1.374  0.020  1.374
 8HI  C8   C16   single    1.476  0.020  1.476
 8HI  C15  C10   aromatic  1.395  0.020  1.395
 8HI  C10  C9    single    1.471  0.020  1.471
 8HI  C10  C11   aromatic  1.395  0.020  1.395
 8HI  C14  C13   aromatic  1.389  0.020  1.389
 8HI  C13  C12   aromatic  1.389  0.020  1.389
 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  1.401  0.020  1.401
 8HI  C17  C22   aromatic  1.395  0.020  1.395
 8HI  C19  C20   aromatic  1.391  0.020  1.391
 8HI  C21  C20   aromatic  1.385  0.020  1.385
 8HI  C20  S     single    1.763  0.020  1.763
 8HI  C22  C21   aromatic  1.386  0.020  1.386
 8HI  C21  H21   single    0.930  0.020  1.080
 8HI  C22  H22   single    0.930  0.020  1.080
 8HI  C23  C24   single    1.523  0.020  1.523
 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    1.532  0.020  1.532
 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    1.527  0.020  1.527
 8HI  C28  H28   single    0.970  0.020  1.090
 8HI  C32  O5    deloc     1.248  0.020  1.248
 8HI  O6   C32   deloc     1.248  0.020  1.248
 8HI  C32  C31   single    1.538  0.020  1.538
 8HI  C31  C30   single    1.522  0.020  1.522
 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    1.527  0.020  1.527
 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  1.386  0.020  1.386
 8HI  C2   H2    single    0.930  0.020  1.080
 8HI  C    C1    aromatic  1.382  0.020  1.382
 8HI  C1   H1    single    0.930  0.020  1.080
 8HI  F    C     single    1.344  0.020  1.344
 8HI  N    C23   single    1.469  0.020  1.469
 8HI  C23  C25   single    1.523  0.020  1.523
 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  1.388  0.020  1.388
 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    1.218  0.020  1.218
 8HI  C18  C19   aromatic  1.377  0.020  1.377
 8HI  C18  H18   single    0.930  0.020  1.080
 8HI  C19  H19   single    0.930  0.020  1.080
 8HI  S    N2    single    1.652  0.020  1.652
 8HI  S    O2    double    1.457  0.020  1.457
 8HI  S    O1    double    1.457  0.020  1.457
 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   115.85  3.000
 8HI  HN1   N1   C17   114.71  3.000
 8HI  C16   N1   C17   128.55  3.000
 8HI  H4    C4   C3    119.93  3.000
 8HI  H4    C4   C5    118.64  3.000
 8HI  C3    C4   C5    121.42  3.000
 8HI  H5    C5   C     120.63  3.000
 8HI  H5    C5   C4    120.81  3.000
 8HI  C     C5   C4    118.56  3.000
 8HI  C9    C6   C3    125.81  3.000
 8HI  C9    C6   C7    107.13  3.000
 8HI  C3    C6   C7    126.95  3.000
 8HI  N     C7   C26   123.37  3.000
 8HI  N     C7   C6    108.59  3.000
 8HI  C26   C7   C6    128.03  3.000
 8HI  C16   C8   C9    125.63  3.000
 8HI  C16   C8   N     125.94  3.000
 8HI  C9    C8   N     108.33  3.000
 8HI  C11   C10  C9    120.19  3.000
 8HI  C11   C10  C15   118.64  3.000
 8HI  C9    C10  C15   121.17  3.000
 8HI  H13   C13  C14   120.21  3.000
 8HI  H13   C13  C12   120.20  3.000
 8HI  C14   C13  C12   119.59  3.000
 8HI  H15   C15  C14   119.48  3.000
 8HI  H15   C15  C10   119.82  3.000
 8HI  C14   C15  C10   120.69  3.000
 8HI  C18   C17  C22   119.28  3.000
 8HI  C22   C17  N1    124.27  3.000
 8HI  C18   C17  N1    116.45  3.000
 8HI  S     C20  C19   119.20  3.000
 8HI  S     C20  C21   120.27  3.000
 8HI  C19   C20  C21   120.52  3.000
 8HI  H21   C21  C22   118.92  3.000
 8HI  H21   C21  C20   120.81  3.000
 8HI  C22   C21  C20   120.27  3.000
 8HI  H22   C22  C21   119.03  3.000
 8HI  H22   C22  C17   121.22  3.000
 8HI  C21   C22  C17   119.75  3.000
 8HI  H28   C28  C27   108.08  3.000
 8HI  H28   C28  O3    105.20  3.000
 8HI  C27   C28  O3    111.38  3.000
 8HI  H28   C28  C29   108.97  3.000
 8HI  C27   C28  C29   110.64  3.000
 8HI  O3    C28  C29   112.32  3.000
 8HI  H31A  C31  H31   106.16  3.000
 8HI  H31A  C31  C30   109.58  3.000
 8HI  H31   C31  C30   108.58  3.000
 8HI  H31A  C31  C32   110.57  3.000
 8HI  H31   C31  C32   108.01  3.000
 8HI  C30   C31  C32   113.63  3.000
 8HI  H30   C30  C29   108.09  3.000
 8HI  H30   C30  O4    105.20  3.000
 8HI  C29   C30  O4    112.93  3.000
 8HI  H30   C30  C31   108.23  3.000
 8HI  C29   C30  C31   111.00  3.000
 8HI  O4    C30  C31   111.07  3.000
 8HI  HO4   O4   C30   108.34  3.000
 8HI  H29A  C29  H29   105.40  3.000
 8HI  H29A  C29  C30   107.25  3.000
 8HI  H29   C29  C30   110.24  3.000
 8HI  H29A  C29  C28   109.17  3.000
 8HI  H29   C29  C28   108.83  3.000
 8HI  C30   C29  C28   115.47  3.000
 8HI  HO3   O3   C28   108.09  3.000
 8HI  H27A  C27  H27   105.37  3.000
 8HI  H27A  C27  C28   108.45  3.000
 8HI  H27   C27  C28   109.29  3.000
 8HI  H27A  C27  C26   109.24  3.000
 8HI  H27   C27  C26   110.93  3.000
 8HI  C28   C27  C26   113.24  3.000
 8HI  C2    C3   C6    120.06  3.000
 8HI  C2    C3   C4    118.05  3.000
 8HI  C6    C3   C4    121.88  3.000
 8HI  H2    C2   C1    118.97  3.000
 8HI  H2    C2   C3    119.60  3.000
 8HI  C1    C2   C3    121.43  3.000
 8HI  H1    C1   C     120.54  3.000
 8HI  H1    C1   C2    120.89  3.000
 8HI  C     C1   C2    118.57  3.000
 8HI  F     C    C1    118.97  3.000
 8HI  F     C    C5    119.07  3.000
 8HI  C1    C    C5    121.96  3.000
 8HI  C23   N    C8    128.14  3.000
 8HI  C23   N    C7    122.91  3.000
 8HI  C8    N    C7    108.91  3.000
 8HI  H23   C23  C25   106.77  3.000
 8HI  H23   C23  N     104.76  3.000
 8HI  C25   C23  N     111.90  3.000
 8HI  H23   C23  C24   105.92  3.000
 8HI  C25   C23  C24   113.87  3.000
 8HI  N     C23  C24   112.80  3.000
 8HI  H25B  C25  H25A  107.79  3.000
 8HI  H25B  C25  H25   108.58  3.000
 8HI  H25A  C25  H25   108.48  3.000
 8HI  H25B  C25  C23   110.67  3.000
 8HI  H25A  C25  C23   109.44  3.000
 8HI  H25   C25  C23   111.77  3.000
 8HI  C10   C9   C8    126.81  3.000
 8HI  C10   C9   C6    126.16  3.000
 8HI  C8    C9   C6    107.03  3.000
 8HI  H11   C11  C12   119.78  3.000
 8HI  H11   C11  C10   119.54  3.000
 8HI  C12   C11  C10   120.68  3.000
 8HI  H12   C12  C11   119.64  3.000
 8HI  H12   C12  C13   120.16  3.000
 8HI  C11   C12  C13   120.20  3.000
 8HI  H14   C14  C15   119.71  3.000
 8HI  H14   C14  C13   120.09  3.000
 8HI  C15   C14  C13   120.20  3.000
 8HI  O     C16  C8    124.22  3.000
 8HI  O     C16  N1    123.27  3.000
 8HI  C8    C16  N1    112.47  3.000
 8HI  H18   C18  C19   119.39  3.000
 8HI  H18   C18  C17   119.76  3.000
 8HI  C19   C18  C17   120.85  3.000
 8HI  H19   C19  C18   119.45  3.000
 8HI  H19   C19  C20   121.22  3.000
 8HI  C18   C19  C20   119.33  3.000
 8HI  N2    S    O2    112.92  3.000
 8HI  O2    S    O1    118.20  3.000
 8HI  N2    S    O1    105.64  3.000
 8HI  O1    S    C20   109.57  3.000
 8HI  O2    S    C20   107.85  3.000
 8HI  N2    S    C20   101.34  3.000
 8HI  HN2A  N2   HN2   110.20  3.000
 8HI  HN2A  N2   S     111.44  3.000
 8HI  HN2   N2   S     112.68  3.000
 8HI  H26A  C26  H26   105.61  3.000
 8HI  H26A  C26  C27   110.35  3.000
 8HI  H26   C26  C27   108.69  3.000
 8HI  H26A  C26  C7    110.48  3.000
 8HI  H26   C26  C7    107.56  3.000
 8HI  C27   C26  C7    113.76  3.000
 8HI  H24B  C24  H24A  107.19  3.000
 8HI  H24B  C24  H24   108.78  3.000
 8HI  H24A  C24  H24   107.70  3.000
 8HI  H24B  C24  C23   113.34  3.000
 8HI  H24A  C24  C23   108.52  3.000
 8HI  H24   C24  C23   111.08  3.000
 8HI  C31   C32  O6    116.64  3.000
 8HI  C31   C32  O5    117.13  3.000
 8HI  O6    C32  O5    126.21  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_72  O    C16  N1   C17     0.00   0.0  0
 8HI  Var_01    C9   C8   C16  N1     47.26  30.0  2
 8HI  Var_02    C27  C26  C7   C6    -99.30  30.0  2
 8HI  Var_03    C24  C23  N    C7   -128.49  30.0  2
 8HI  Var_04    N2   S    C20  C21   110.52  30.0  2
 8HI  Var_05    C28  C27  C26  C7    179.91  30.0  3
 8HI  Var_06    HN2  N2   S    C20   -73.65  30.0  3
 8HI  Var_07    H24  C24  C23  N      48.08  30.0  3
 8HI  Var_08    H25  C25  C23  N      65.32  30.0  3
 8HI  Var_09    C30  C31  C32  O5    138.54  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  C32  0.020

