# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 07:01:36 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3
#
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
 5HI  5HI  '(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  71  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5HI
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
 5HI  N1    N  N      0  -0.522  -0.1904  -0.2622   1.3605
 5HI  N3    N  N      0  -0.475   1.7688   0.6932   1.0703
 5HI  C5    C  C      0   0.441   0.4948   0.9191   1.2485
 5HI  C7    C  CH2    0  -0.346  -1.6334  -0.4065   1.4524
 5HI  C8    C  CH2    0  -0.491  -2.2857  -0.4712   0.0734
 5HI  C10   C  CH2    0  -0.471  -4.4094  -0.6131  -1.2554
 5HI  C13   C  CH3    0  -0.664  -0.6095  -3.3890   0.5767
 5HI  C15   C  CR16   0  -0.395   0.5063   4.5466   2.1361
 5HI  C17   C  C1     0  -0.306   6.8240  -1.9115  -1.3351
 5HI  C20   C  C1     0  -0.243   7.0705  -2.2260  -2.6646
 5HI  C21   C  CR16   0  -0.291  -1.3052   2.7241   1.0771
 5HI  C24   C  CR16   0  -0.400  -1.6853   4.0455   1.2647
 5HI  C26   C  C1     0  -0.302   5.0558  -0.4395  -1.9979
 5HI  O2    O  O      0  -0.488   3.4894  -2.4424   0.7966
 5HI  N2    N  NH1    0  -0.656   4.2494  -0.3177   0.7858
 5HI  C1    C  CH1    0  -0.162   5.6130  -0.6656   0.4732
 5HI  C14   C  CH2    0  -0.164   6.5306   0.4700   0.9055
 5HI  O5    O  OH1    0  -0.665   6.1766   1.6326   0.1971
 5HI  C32   C  C      0   0.145   5.8173  -1.0159  -0.9869
 5HI  C23   C  C1     0  -0.243   5.2953  -0.7559  -3.3290
 5HI  C29   C  C1     0  -0.271   6.3046  -1.6475  -3.6683
 5HI  C2    C  C      0  -0.065   1.9288  -0.6581   1.0701
 5HI  C19   C  C      0   0.382   0.7172  -1.2864   1.2586
 5HI  C12   C  CH3    0  -0.647   0.1566  -3.0381   2.9605
 5HI  C27   C  CR6    0   0.026  -0.0240   2.2858   1.4182
 5HI  C30   C  CR6    0   0.524  -0.7742   4.9362   1.7916
 5HI  F1    F  F      0  -0.311  -1.1383   6.2134   1.9746
 5HI  C18   C  CR16   0  -0.269   0.8693   3.2254   1.9478
 5HI  C9    C  CH1    0   0.070  -3.8023  -0.5339   0.1441
 5HI  O4    O  OH1    0  -0.693  -4.2499   0.6003   0.8584
 5HI  C11   C  CH1    0   0.031  -5.9209  -0.8298  -1.2636
 5HI  O3    O  OH1    0  -0.677  -6.5996   0.2068  -0.5501
 5HI  C35   C  CH2    0  -0.598  -6.4744  -0.9678  -2.6699
 5HI  C36   C  C      0   0.410  -7.9775  -1.3031  -2.7148
 5HI  O6    O  OC    -1  -0.617  -8.6622  -0.7164  -3.5760
 5HI  O7    O  O      0  -0.614  -8.3808  -2.1608  -1.9038
 5HI  H6    H  HCH1   0   0.278   1.3859  -3.2308   1.2433
 5HI  H7    H  HCH2   0   0.275  -1.8553  -1.3071   2.0205
 5HI  H7A   H  HCH2   0   0.287  -2.0212   0.4209   2.0429
 5HI  H8    H  HCH2   0   0.243  -1.9829   0.3896  -0.5300
 5HI  H8A   H  HCH2   0   0.265  -1.9192  -1.3503  -0.4580
 5HI  H10   H  HCH2   0   0.224  -4.1538   0.2941  -1.8165
 5HI  H10A  H  HCH2   0   0.232  -3.9459  -1.4484  -1.7881
 5HI  H13   H  HCH3   0   0.240  -0.4462  -3.1430  -0.4725
 5HI  H13A  H  HCH3   0   0.249  -0.5421  -4.4730   0.6761
 5HI  H13B  H  HCH3   0   0.222  -1.6291  -3.1093   0.8397
 5HI  H15   H  HCR6   0   0.284   1.2076   5.2587   2.5508
 5HI  H21   H  HCR6   0   0.272  -2.0420   2.0627   0.6487
 5HI  H24   H  HCR6   0   0.285  -2.6797   4.3714   0.9903
 5HI  H26   H  H      0   0.240   4.2573   0.2501  -1.7542
 5HI  HN2   H  HNH1   0   0.398   3.9820   0.6559   0.8036
 5HI  H1    H  HCH1   0   0.270   5.8983  -1.5345   1.0731
 5HI  H14   H  HCH2   0   0.220   6.4293   0.6070   1.9892
 5HI  H14A  H  HCH2   0   0.216   7.5666   0.1681   0.7104
 5HI  HO5   H  HOH1   0   0.462   6.6902   2.3673   0.5444
 5HI  H23   H  H      0   0.253   4.6896  -0.3033  -4.1038
 5HI  H29   H  H      0   0.253   6.4887  -1.8940  -4.7060
 5HI  H12   H  HCH3   0   0.238   0.0882  -4.1157   3.1154
 5HI  H12A  H  HCH3   0   0.237   0.9528  -2.6561   3.5995
 5HI  H12B  H  HCH3   0   0.224  -0.7833  -2.6002   3.2985
 5HI  H18   H  HCR6   0   0.268   1.8665   2.9124   2.2235
 5HI  H9    H  HCH1   0   0.190  -4.0825  -1.4574   0.6797
 5HI  HO4   H  HOH1   0   0.446  -5.1994   0.6796   0.6823
 5HI  H11   H  HCH1   0   0.222  -6.1466  -1.7462  -0.7120
 5HI  HO3   H  HOH1   0   0.449  -6.6134   0.9942  -1.1069
 5HI  H35   H  HCH2   0   0.210  -6.2641  -0.0579  -3.2426
 5HI  H35A  H  HCH2   0   0.237  -5.9312  -1.7744  -3.1757
 5HI  C6    C  CH1    0  -0.364   0.4415  -2.7457   1.4824
 5HI  C3    C  C      0   0.489   3.2717  -1.2377   0.8745
 5HI  H17   H  H      0   0.247   7.4188  -2.3760  -0.5565
 5HI  H20   H  H      0   0.253   7.8560  -2.9279  -2.9145

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
 5HI  C19  N1    aromatic  1.372  0.020  1.372
 5HI  C5   N1    aromatic  1.370  0.020  1.370
 5HI  N1   C7    single    1.453  0.020  1.453
 5HI  C2   N3    aromatic  1.361  0.020  1.361
 5HI  N3   C5    aromatic  1.306  0.020  1.306
 5HI  C5   C27   single    1.472  0.020  1.472
 5HI  C12  C6    single    1.533  0.020  1.533
 5HI  C19  C6    single    1.502  0.020  1.502
 5HI  C6   C13   single    1.529  0.020  1.529
 5HI  C6   H6    single    0.970  0.020  1.090
 5HI  C8   C7    single    1.527  0.020  1.527
 5HI  C7   H7    single    0.970  0.020  1.090
 5HI  C7   H7A   single    0.970  0.020  1.090
 5HI  C8   C9    single    1.520  0.020  1.520
 5HI  C8   H8    single    0.970  0.020  1.090
 5HI  C8   H8A   single    0.970  0.020  1.090
 5HI  C11  C10   single    1.527  0.020  1.527
 5HI  C10  C9    single    1.528  0.020  1.528
 5HI  C10  H10   single    0.970  0.020  1.090
 5HI  C10  H10A  single    0.970  0.020  1.090
 5HI  C13  H13   single    0.970  0.020  1.090
 5HI  C13  H13A  single    0.970  0.020  1.090
 5HI  C13  H13B  single    0.970  0.020  1.090
 5HI  C30  C15   aromatic  1.382  0.020  1.382
 5HI  C18  C15   aromatic  1.383  0.020  1.383
 5HI  C15  H15   single    0.930  0.020  1.080
 5HI  C17  C20   aromatic  1.388  0.020  1.388
 5HI  C17  C32   aromatic  1.392  0.020  1.392
 5HI  C17  H17   single    0.930  0.020  1.080
 5HI  C20  C29   aromatic  1.389  0.020  1.389
 5HI  C20  H20   single    0.930  0.020  1.080
 5HI  C21  C24   aromatic  1.388  0.020  1.388
 5HI  C21  C27   aromatic  1.396  0.020  1.396
 5HI  C21  H21   single    0.930  0.020  1.080
 5HI  C24  C30   aromatic  1.379  0.020  1.379
 5HI  C24  H24   single    0.930  0.020  1.080
 5HI  C32  C26   aromatic  1.391  0.020  1.391
 5HI  C26  C23   aromatic  1.389  0.020  1.389
 5HI  C26  H26   single    0.930  0.020  1.080
 5HI  O2   C3    double    1.227  0.020  1.227
 5HI  C3   N2    single    1.345  0.020  1.345
 5HI  C3   C2    single    1.476  0.020  1.476
 5HI  C1   N2    single    1.442  0.020  1.442
 5HI  N2   HN2   single    0.860  0.020  1.020
 5HI  C1   C14   single    1.523  0.020  1.523
 5HI  C1   C32   single    1.515  0.020  1.515
 5HI  C1   H1    single    0.970  0.020  1.090
 5HI  C14  O5    single    1.407  0.020  1.407
 5HI  C14  H14   single    0.970  0.020  1.090
 5HI  C14  H14A  single    0.970  0.020  1.090
 5HI  O5   HO5   single    0.850  0.020  0.980
 5HI  C29  C23   aromatic  1.389  0.020  1.389
 5HI  C23  H23   single    0.930  0.020  1.080
 5HI  C29  H29   single    0.930  0.020  1.080
 5HI  C2   C19   aromatic  1.378  0.020  1.378
 5HI  C12  H12   single    0.970  0.020  1.090
 5HI  C12  H12A  single    0.970  0.020  1.090
 5HI  C12  H12B  single    0.970  0.020  1.090
 5HI  C27  C18   aromatic  1.401  0.020  1.401
 5HI  C30  F1    single    1.341  0.020  1.341
 5HI  C18  H18   single    0.930  0.020  1.080
 5HI  C9   O4    single    1.413  0.020  1.413
 5HI  C9   H9    single    0.970  0.020  1.090
 5HI  O4   HO4   single    0.850  0.020  0.980
 5HI  C35  C11   single    1.518  0.020  1.518
 5HI  C11  O3    single    1.430  0.020  1.430
 5HI  C11  H11   single    0.970  0.020  1.090
 5HI  O3   HO3   single    0.850  0.020  0.980
 5HI  C36  C35   single    1.541  0.020  1.541
 5HI  C35  H35   single    0.970  0.020  1.090
 5HI  C35  H35A  single    0.970  0.020  1.090
 5HI  O7   C36   deloc     1.247  0.020  1.247
 5HI  O6   C36   deloc     1.247  0.020  1.247

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
 5HI  C19   N1   C7    125.97  3.000
 5HI  C7    N1   C5    125.97  3.000
 5HI  C19   N1   C5    107.86  3.000
 5HI  C2    N3   C5    106.65  3.000
 5HI  C27   C5   N3    121.35  3.000
 5HI  C27   C5   N1    127.95  3.000
 5HI  N3    C5   N1    110.47  3.000
 5HI  H7A   C7   H7    105.87  3.000
 5HI  H7A   C7   C8    111.73  3.000
 5HI  H7    C7   C8    110.46  3.000
 5HI  H7A   C7   N1    108.22  3.000
 5HI  H7    C7   N1    108.53  3.000
 5HI  C8    C7   N1    111.80  3.000
 5HI  H8A   C8   H8    105.82  3.000
 5HI  H8A   C8   C9    108.95  3.000
 5HI  H8    C8   C9    109.54  3.000
 5HI  H8A   C8   C7    109.30  3.000
 5HI  H8    C8   C7    110.28  3.000
 5HI  C9    C8   C7    112.71  3.000
 5HI  H10A  C10  H10   106.48  3.000
 5HI  H10A  C10  C11   107.97  3.000
 5HI  H10   C10  C11   110.20  3.000
 5HI  H10A  C10  C9    108.50  3.000
 5HI  H10   C10  C9    109.46  3.000
 5HI  C11   C10  C9    113.93  3.000
 5HI  H13B  C13  H13A  106.91  3.000
 5HI  H13B  C13  H13   108.34  3.000
 5HI  H13A  C13  H13   107.63  3.000
 5HI  H13B  C13  C6    113.09  3.000
 5HI  H13A  C13  C6    108.76  3.000
 5HI  H13   C13  C6    111.85  3.000
 5HI  H15   C15  C18   120.71  3.000
 5HI  H15   C15  C30   120.69  3.000
 5HI  C18   C15  C30   118.59  3.000
 5HI  H17   C17  C32   119.52  3.000
 5HI  H17   C17  C20   119.56  3.000
 5HI  C32   C17  C20   120.92  3.000
 5HI  H20   C20  C29   120.23  3.000
 5HI  H20   C20  C17   119.78  3.000
 5HI  C29   C20  C17   119.99  3.000
 5HI  H21   C21  C27   122.09  3.000
 5HI  H21   C21  C24   116.77  3.000
 5HI  C27   C21  C24   121.14  3.000
 5HI  H24   C24  C30   120.65  3.000
 5HI  H24   C24  C21   120.28  3.000
 5HI  C30   C24  C21   119.07  3.000
 5HI  H26   C26  C23   119.20  3.000
 5HI  H26   C26  C32   120.27  3.000
 5HI  C23   C26  C32   120.52  3.000
 5HI  HN2   N2   C1    119.14  3.000
 5HI  HN2   N2   C3    117.75  3.000
 5HI  C1    N2   C3    122.46  3.000
 5HI  H1    C1   C32   108.04  3.000
 5HI  H1    C1   C14   106.24  3.000
 5HI  C32   C1   C14   111.39  3.000
 5HI  H1    C1   N2    108.63  3.000
 5HI  C32   C1   N2    113.10  3.000
 5HI  C14   C1   N2    109.17  3.000
 5HI  H14A  C14  H14   107.30  3.000
 5HI  H14A  C14  O5    112.07  3.000
 5HI  H14   C14  O5    111.78  3.000
 5HI  H14A  C14  C1    108.27  3.000
 5HI  H14   C14  C1    108.54  3.000
 5HI  O5    C14  C1    108.77  3.000
 5HI  HO5   O5   C14   108.38  3.000
 5HI  C1    C32  C26   122.06  3.000
 5HI  C1    C32  C17   119.17  3.000
 5HI  C26   C32  C17   118.74  3.000
 5HI  H23   C23  C29   120.01  3.000
 5HI  H23   C23  C26   119.61  3.000
 5HI  C29   C23  C26   120.38  3.000
 5HI  H29   C29  C23   120.27  3.000
 5HI  H29   C29  C20   120.28  3.000
 5HI  C23   C29  C20   119.45  3.000
 5HI  C19   C2   C3    129.74  3.000
 5HI  C19   C2   N3    110.45  3.000
 5HI  C3    C2   N3    119.81  3.000
 5HI  C2    C19  C6    128.68  3.000
 5HI  C2    C19  N1    104.56  3.000
 5HI  C6    C19  N1    126.36  3.000
 5HI  H12B  C12  H12A  107.88  3.000
 5HI  H12B  C12  H12   107.38  3.000
 5HI  H12A  C12  H12   107.99  3.000
 5HI  H12B  C12  C6    112.48  3.000
 5HI  H12A  C12  C6    111.25  3.000
 5HI  H12   C12  C6    109.69  3.000
 5HI  C18   C27  C21   117.84  3.000
 5HI  C18   C27  C5    116.22  3.000
 5HI  C21   C27  C5    125.93  3.000
 5HI  F1    C30  C24   119.22  3.000
 5HI  F1    C30  C15   119.09  3.000
 5HI  C24   C30  C15   121.69  3.000
 5HI  H18   C18  C27   119.38  3.000
 5HI  H18   C18  C15   118.95  3.000
 5HI  C27   C18  C15   121.67  3.000
 5HI  H9    C9   O4    110.23  3.000
 5HI  H9    C9   C10   107.47  3.000
 5HI  O4    C9   C10   112.26  3.000
 5HI  H9    C9   C8    108.09  3.000
 5HI  O4    C9   C8    107.85  3.000
 5HI  C10   C9   C8    110.86  3.000
 5HI  HO4   O4   C9    106.51  3.000
 5HI  H11   C11  C35   108.42  3.000
 5HI  H11   C11  O3    104.95  3.000
 5HI  C35   C11  O3    110.81  3.000
 5HI  H11   C11  C10   108.70  3.000
 5HI  O3    C11  C10   111.37  3.000
 5HI  C35   C11  C10   112.26  3.000
 5HI  HO3   O3   C11   108.10  3.000
 5HI  H35A  C35  H35   105.96  3.000
 5HI  H35A  C35  C36   108.05  3.000
 5HI  H35   C35  C36   110.66  3.000
 5HI  H35A  C35  C11   108.28  3.000
 5HI  H35   C35  C11   109.81  3.000
 5HI  C36   C35  C11   113.74  3.000
 5HI  O7    C36  O6    126.52  3.000
 5HI  O6    C36  C35   116.96  3.000
 5HI  O7    C36  C35   116.49  3.000
 5HI  H6    C6   C12   106.74  3.000
 5HI  H6    C6   C19   103.95  3.000
 5HI  C12   C6   C19   111.29  3.000
 5HI  H6    C6   C13   106.18  3.000
 5HI  C19   C6   C13   116.53  3.000
 5HI  C12   C6   C13   111.28  3.000
 5HI  C2    C3   N2    113.67  3.000
 5HI  C2    C3   O2    123.75  3.000
 5HI  N2    C3   O2    122.57  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
 5HI  CONST_01  N3   C2   C19  N1      0.00   0.0  0
 5HI  CONST_02  C2   N3   C5   N1      0.00   0.0  0
 5HI  CONST_05  C19  N1   C5   N3      0.00   0.0  0
 5HI  CONST_08  C2   C19  N1   C5      0.00   0.0  0
 5HI  CONST_09  C19  C2   N3   C5      0.00   0.0  0
 5HI  CONST_10  C24  C21  C27  C5    180.00   0.0  0
 5HI  CONST_11  C15  C18  C27  C5    180.00   0.0  0
 5HI  CONST_12  C21  C24  C30  C15     0.00   0.0  0
 5HI  CONST_13  C21  C27  C18  C15     0.00   0.0  0
 5HI  CONST_14  C23  C29  C20  C17     0.00   0.0  0
 5HI  CONST_15  C23  C26  C32  C17     0.00   0.0  0
 5HI  CONST_16  C26  C32  C17  C20     0.00   0.0  0
 5HI  CONST_17  C26  C23  C29  C20     0.00   0.0  0
 5HI  CONST_18  C18  C27  C21  C24     0.00   0.0  0
 5HI  CONST_19  C18  C15  C30  C24     0.00   0.0  0
 5HI  CONST_20  C29  C20  C17  C32     0.00   0.0  0
 5HI  CONST_21  C29  C23  C26  C32     0.00   0.0  0
 5HI  CONST_22  C27  C5   N3   C2    180.00   0.0  0
 5HI  CONST_23  C27  C5   N1   C19   180.00   0.0  0
 5HI  CONST_24  C30  C24  C21  C27     0.00   0.0  0
 5HI  CONST_25  C30  C15  C18  C27     0.00   0.0  0
 5HI  CONST_26  C3   C2   C19  N1    180.00   0.0  0
 5HI  CONST_27  C6   C19  C2   N3    180.00   0.0  0
 5HI  CONST_28  C7   N1   C5   N3    180.00   0.0  0
 5HI  CONST_29  C6   C19  N1   C5    180.00   0.0  0
 5HI  CONST_30  C3   C2   N3   C5    180.00   0.0  0
 5HI  CONST_31  C2   C19  N1   C7    180.00   0.0  0
 5HI  CONST_32  C27  C5   N1   C7      0.00   0.0  0
 5HI  CONST_33  C1   C32  C17  C20   180.00   0.0  0
 5HI  CONST_34  F1   C30  C24  C21   180.00   0.0  0
 5HI  CONST_35  C23  C26  C32  C1    180.00   0.0  0
 5HI  CONST_36  C18  C15  C30  F1    180.00   0.0  0
 5HI  CONST_37  H21  C21  C27  C5      0.00   0.0  0
 5HI  CONST_38  H18  C18  C27  C5      0.00   0.0  0
 5HI  CONST_39  H24  C24  C30  C15   180.00   0.0  0
 5HI  CONST_40  H29  C29  C20  C17   180.00   0.0  0
 5HI  CONST_41  H26  C26  C32  C17   180.00   0.0  0
 5HI  CONST_42  H23  C23  C29  C20   180.00   0.0  0
 5HI  CONST_43  H15  C15  C30  C24   180.00   0.0  0
 5HI  CONST_44  H17  C17  C32  C26   180.00   0.0  0
 5HI  CONST_45  H20  C20  C17  C32   180.00   0.0  0
 5HI  CONST_46  C2   C3   N2   C1    180.00   0.0  0
 5HI  CONST_47  HN2  N2   C3   C2      0.00   0.0  0
 5HI  CONST_48  C1   N2   C3   O2      0.00   0.0  0
 5HI  Var_01    C12  C6   C19  N1    -69.13  30.0  2
 5HI  Var_02    O2   C3   C2   N3   -176.33  30.0  3
 5HI  Var_03    C8   C7   N1   C5     86.82  30.0  2
 5HI  Var_04    C9   C8   C7   N1   -176.38  30.0  2
 5HI  Var_05    H12  C12  C6   C19  -172.72  30.0  3
 5HI  Var_06    H13  C13  C6   C19    47.93  30.0  3
 5HI  Var_07    O7   C36  C35  C11   -42.75  30.0  2

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
 5HI  chir_01  C1   N2  C14  C32  positiv
 5HI  chir_02  C9   C8  C10  O4   positiv
 5HI  chir_03  C11  O3  C35  C10  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
 5HI  plan-1  N1   0.020
 5HI  plan-1  N3   0.020
 5HI  plan-1  C5   0.020
 5HI  plan-1  C7   0.020
 5HI  plan-1  C2   0.020
 5HI  plan-1  C19  0.020
 5HI  plan-1  C27  0.020
 5HI  plan-1  C6   0.020
 5HI  plan-1  C3   0.020
 5HI  plan-2  C17  0.020
 5HI  plan-2  C20  0.020
 5HI  plan-2  C26  0.020
 5HI  plan-2  C1   0.020
 5HI  plan-2  C32  0.020
 5HI  plan-2  C23  0.020
 5HI  plan-2  C29  0.020
 5HI  plan-2  H26  0.020
 5HI  plan-2  H23  0.020
 5HI  plan-2  H29  0.020
 5HI  plan-2  H17  0.020
 5HI  plan-2  H20  0.020
 5HI  plan-3  C5   0.020
 5HI  plan-3  C15  0.020
 5HI  plan-3  C21  0.020
 5HI  plan-3  C24  0.020
 5HI  plan-3  C27  0.020
 5HI  plan-3  C30  0.020
 5HI  plan-3  F1   0.020
 5HI  plan-3  C18  0.020
 5HI  plan-3  H15  0.020
 5HI  plan-3  H21  0.020
 5HI  plan-3  H24  0.020
 5HI  plan-3  H18  0.020
 5HI  plan-4  O2   0.020
 5HI  plan-4  N2   0.020
 5HI  plan-4  C1   0.020
 5HI  plan-4  C2   0.020
 5HI  plan-4  HN2  0.020
 5HI  plan-4  C3   0.020
 5HI  plan-5  C35  0.020
 5HI  plan-5  C36  0.020
 5HI  plan-5  O6   0.020
 5HI  plan-5  O7   0.020

