# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 19:24:25 2021
#   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  72  38  .  2021-08-04  2023-02-16
;
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  NR5   0  -0.506  58.5138  17.0499  33.5455
 5HI  N3    N  N     0  -0.467  58.4232  19.1859  33.0354
 5HI  C5    C  CR5   0   0.427  59.1927  18.2323  33.4732
 5HI  C7    C  CH2   0  -0.322  59.1439  15.7722  33.8502
 5HI  C8    C  CH2   0  -0.479  60.0539  15.3108  32.7177
 5HI  C10   C  CH2   0  -0.482  61.9989  13.8005  32.0871
 5HI  C13   C  CH3   0  -0.653  55.0059  16.4625  33.9630
 5HI  C15   C  CR16  0  -0.393  62.5218  18.1650  35.2546
 5HI  C17   C  CR16  0  -0.304  53.2578  22.5904  32.6315
 5HI  C20   C  CR16  0  -0.243  52.3947  22.9845  33.6448
 5HI  C21   C  CR16  0  -0.256  61.4631  18.9151  32.7967
 5HI  C24   C  CR16  0  -0.405  62.8217  19.0624  33.0284
 5HI  C26   C  CR16  0  -0.306  54.9512  22.0967  34.2506
 5HI  O2    O  O     0  -0.488  54.9867  19.0412  32.0213
 5HI  N2    N  NH1   0  -0.658  56.4375  20.7618  32.1613
 5HI  C1    C  CH1   0  -0.155  55.4758  21.7686  31.7892
 5HI  C14   C  CH2   0  -0.189  56.1996  23.0035  31.2470
 5HI  O5    O  OH1   0  -0.664  57.0113  23.6265  32.2145
 5HI  C32   C  CR6   0   0.145  54.5432  22.1418  32.9217
 5HI  C23   C  CR16  0  -0.243  54.0892  22.4857  35.2678
 5HI  C29   C  CR16  0  -0.271  52.8087  22.9329  34.9696
 5HI  C2    C  CR5   0  -0.068  57.2002  18.6192  32.8071
 5HI  C19   C  CR5   0   0.408  57.2307  17.2723  33.1148
 5HI  C12   C  CH3   0  -0.651  55.7775  15.8924  31.6055
 5HI  C27   C  CR6   0  -0.005  60.6227  18.3864  33.7753
 5HI  C30   C  CR6   0   0.520  63.3263  18.6774  34.2558
 5HI  F1    F  F     0  -0.311  64.6412  18.8093  34.4845
 5HI  C18   C  CR16  0  -0.267  61.1652  18.0254  35.0068
 5HI  C9    C  CH1   0   0.051  61.0048  14.2123  33.1726
 5HI  O4    O  OH1   0  -0.670  60.2964  13.0872  33.6608
 5HI  C11   C  CH1   0   0.028  62.8888  14.9316  31.5894
 5HI  O3    O  OH1   0  -0.670  63.5288  15.5111  32.7052
 5HI  C35   C  CH2   0  -0.597  63.8961  14.4057  30.5723
 5HI  C36   C  C     0   0.558  64.7626  15.4879  29.9904
 5HI  O6    O  OH1   0  -0.591  65.6044  15.0179  29.0799
 5HI  O7    O  O     0  -0.448  64.7136  16.6554  30.2996
 5HI  H6    H  HCH1  0   0.254  56.6579  15.2688  33.4209
 5HI  H7    H  HCH2  0   0.270  59.7087  15.8743  34.7757
 5HI  H7A   H  HCH2  0   0.280  58.3700  15.0392  34.0544
 5HI  H8    H  HCH2  0   0.240  59.4546  14.9704  31.8659
 5HI  H8A   H  HCH2  0   0.257  60.6379  16.1619  32.3659
 5HI  H10   H  HCH2  0   0.233  61.4550  13.3886  31.2304
 5HI  H10A  H  HCH2  0   0.239  62.6232  12.9936  32.4841
 5HI  H13   H  HCH3  0   0.228  55.3310  16.5961  34.9953
 5HI  H13A  H  HCH3  0   0.241  54.4643  17.3526  33.6547
 5HI  H13B  H  HCH3  0   0.228  54.3183  15.6162  33.9360
 5HI  H15   H  HCR6  0   0.286  62.9414  17.8841  36.2113
 5HI  H20   H  HCR6  0   0.253  51.3971  23.3253  33.3989
 5HI  H21   H  HCR6  0   0.270  61.0552  19.2042  31.8372
 5HI  H24   H  HCR6  0   0.287  63.4733  19.4701  32.2666
 5HI  H26   H  HCR6  0   0.240  55.9412  21.7386  34.5031
 5HI  HN2   H  HNH1  0   0.391  57.3486  21.0394  32.4943
 5HI  H1    H  HCH1  0   0.262  54.8754  21.3795  30.9623
 5HI  H14   H  HCH2  0   0.234  56.7734  22.7167  30.3597
 5HI  H14A  H  HCH2  0   0.234  55.4415  23.7204  30.9230
 5HI  HO5   H  HOH1  0   0.459  57.9178  23.3290  32.1049
 5HI  H23   H  HCR6  0   0.253  54.4200  22.4394  36.2977
 5HI  H29   H  HCR6  0   0.253  52.1371  23.2331  35.7638
 5HI  H12   H  HCH3  0   0.239  55.3064  16.7578  31.1458
 5HI  H12A  H  HCH3  0   0.226  56.6362  15.6037  30.9972
 5HI  H12B  H  HCH3  0   0.229  55.0670  15.0645  31.5867
 5HI  H18   H  HCR6  0   0.275  60.5290  17.6468  35.7962
 5HI  H9    H  HCH1  0   0.234  61.5658  14.5897  34.0312
 5HI  HO4   H  HOH1  0   0.441  59.7895  12.7114  32.9327
 5HI  H11   H  HCH1  0   0.217  62.2587  15.6728  31.0802
 5HI  HO3   H  HOH1  0   0.447  63.8918  16.3563  32.4239
 5HI  H35   H  HCH2  0   0.285  64.5425  13.6495  31.0298
 5HI  H35A  H  HCH2  0   0.285  63.3749  13.9020  29.7531
 5HI  HO6   H  HOH1  0   0.481  66.1523  15.7371  28.7310
 5HI  C6    C  CH1   0  -0.360  56.1984  16.1850  33.0462
 5HI  C3    C  C     0   0.485  56.1022  19.4634  32.3033
 5HI  H17   H  HCR6  0   0.247  52.9239  22.6271  31.6003

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  1.365  0.020  1.365
 5HI  N1   C7    single    1.457  0.020  1.457
 5HI  C2   N3    aromatic  1.367  0.020  1.367
 5HI  N3   C5    aromatic  1.301  0.020  1.301
 5HI  C5   C27   single    1.470  0.020  1.470
 5HI  C12  C6    single    1.529  0.020  1.529
 5HI  C19  C6    single    1.501  0.020  1.501
 5HI  C6   C13   single    1.530  0.020  1.530
 5HI  C6   H6    single    0.970  0.020  1.090
 5HI  C8   C7    single    1.524  0.020  1.524
 5HI  C7   H7    single    0.970  0.020  1.090
 5HI  C7   H7A   single    0.970  0.020  1.090
 5HI  C8   C9    single    1.522  0.020  1.522
 5HI  C8   H8    single    0.970  0.020  1.090
 5HI  C8   H8A   single    0.970  0.020  1.090
 5HI  C11  C10   single    1.523  0.020  1.523
 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  1.381  0.020  1.381
 5HI  C18  C15   aromatic  1.386  0.020  1.386
 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  1.386  0.020  1.386
 5HI  C21  C27   aromatic  1.394  0.020  1.394
 5HI  C21  H21   single    0.930  0.020  1.080
 5HI  C24  C30   aromatic  1.382  0.020  1.382
 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    1.226  0.020  1.226
 5HI  C3   N2    single    1.348  0.020  1.348
 5HI  C3   C2    single    1.474  0.020  1.474
 5HI  C1   N2    single    1.441  0.020  1.441
 5HI  N2   HN2   single    0.860  0.020  1.020
 5HI  C1   C14   single    1.531  0.020  1.531
 5HI  C1   C32   single    1.514  0.020  1.514
 5HI  C1   H1    single    0.970  0.020  1.090
 5HI  C14  O5    single    1.408  0.020  1.408
 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  1.382  0.020  1.382
 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  1.393  0.020  1.393
 5HI  C30  F1    single    1.341  0.020  1.341
 5HI  C18  H18   single    0.930  0.020  1.080
 5HI  C9   O4    single    1.416  0.020  1.416
 5HI  C9   H9    single    0.970  0.020  1.090
 5HI  O4   HO4   single    0.850  0.020  0.980
 5HI  C35  C11   single    1.525  0.020  1.525
 5HI  C11  O3    single    1.411  0.020  1.411
 5HI  C11  H11   single    0.970  0.020  1.090
 5HI  O3   HO3   single    0.850  0.020  0.980
 5HI  C36  C35   single    1.503  0.020  1.503
 5HI  C35  H35   single    0.970  0.020  1.090
 5HI  C35  H35A  single    0.970  0.020  1.090
 5HI  O7   C36   double    1.209  0.020  1.209
 5HI  O6   C36   single    1.326  0.020  1.326
 5HI  O6   HO6   single    0.850  0.020  0.980

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    127.77  3.000
 5HI  C7    N1   C5    123.75  3.000
 5HI  C19   N1   C5    107.94  3.000
 5HI  C2    N3   C5    106.35  3.000
 5HI  C27   C5   N3    124.60  3.000
 5HI  C27   C5   N1    124.31  3.000
 5HI  N3    C5   N1    111.00  3.000
 5HI  H7A   C7   H7    105.86  3.000
 5HI  H7A   C7   C8    111.16  3.000
 5HI  H7    C7   C8    110.50  3.000
 5HI  H7A   C7   N1    108.86  3.000
 5HI  H7    C7   N1    108.65  3.000
 5HI  C8    C7   N1    111.61  3.000
 5HI  H8A   C8   H8    106.53  3.000
 5HI  H8A   C8   C9    108.97  3.000
 5HI  H8    C8   C9    110.47  3.000
 5HI  H8A   C8   C7    108.85  3.000
 5HI  H8    C8   C7    110.19  3.000
 5HI  C9    C8   C7    111.67  3.000
 5HI  H10A  C10  H10   106.83  3.000
 5HI  H10A  C10  C11   109.43  3.000
 5HI  H10   C10  C11   108.29  3.000
 5HI  H10A  C10  C9    108.18  3.000
 5HI  H10   C10  C9    109.51  3.000
 5HI  C11   C10  C9    114.34  3.000
 5HI  H13B  C13  H13A  108.32  3.000
 5HI  H13B  C13  H13   107.85  3.000
 5HI  H13A  C13  H13   108.47  3.000
 5HI  H13B  C13  C6    109.62  3.000
 5HI  H13A  C13  C6    111.54  3.000
 5HI  H13   C13  C6    110.93  3.000
 5HI  H15   C15  C18   120.77  3.000
 5HI  H15   C15  C30   120.66  3.000
 5HI  C18   C15  C30   118.57  3.000
 5HI  H17   C17  C32   119.56  3.000
 5HI  H17   C17  C20   119.54  3.000
 5HI  C32   C17  C20   120.89  3.000
 5HI  H20   C20  C29   120.20  3.000
 5HI  H20   C20  C17   119.77  3.000
 5HI  C29   C20  C17   120.03  3.000
 5HI  H21   C21  C27   119.78  3.000
 5HI  H21   C21  C24   119.30  3.000
 5HI  C27   C21  C24   120.92  3.000
 5HI  H24   C24  C30   120.68  3.000
 5HI  H24   C24  C21   120.84  3.000
 5HI  C30   C24  C21   118.48  3.000
 5HI  H26   C26  C23   119.30  3.000
 5HI  H26   C26  C32   120.12  3.000
 5HI  C23   C26  C32   120.57  3.000
 5HI  HN2   N2   C1    119.71  3.000
 5HI  HN2   N2   C3    117.05  3.000
 5HI  C1    N2   C3    122.27  3.000
 5HI  H1    C1   C32   108.37  3.000
 5HI  H1    C1   C14   106.19  3.000
 5HI  C32   C1   C14   110.94  3.000
 5HI  H1    C1   N2    108.25  3.000
 5HI  C32   C1   N2    112.97  3.000
 5HI  C14   C1   N2    109.85  3.000
 5HI  H14A  C14  H14   107.17  3.000
 5HI  H14A  C14  O5    108.26  3.000
 5HI  H14   C14  O5    111.75  3.000
 5HI  H14A  C14  C1    107.84  3.000
 5HI  H14   C14  C1    108.88  3.000
 5HI  O5    C14  C1    112.71  3.000
 5HI  HO5   O5   C14   109.19  3.000
 5HI  C1    C32  C26   121.74  3.000
 5HI  C1    C32  C17   119.50  3.000
 5HI  C26   C32  C17   118.72  3.000
 5HI  H23   C23  C29   119.98  3.000
 5HI  H23   C23  C26   119.67  3.000
 5HI  C29   C23  C26   120.34  3.000
 5HI  H29   C29  C23   120.25  3.000
 5HI  H29   C29  C20   120.30  3.000
 5HI  C23   C29  C20   119.45  3.000
 5HI  C19   C2   C3    130.61  3.000
 5HI  C19   C2   N3    110.31  3.000
 5HI  C3    C2   N3    119.09  3.000
 5HI  C2    C19  C6    132.90  3.000
 5HI  C2    C19  N1    104.39  3.000
 5HI  C6    C19  N1    122.71  3.000
 5HI  H12B  C12  H12A  107.58  3.000
 5HI  H12B  C12  H12   108.33  3.000
 5HI  H12A  C12  H12   108.41  3.000
 5HI  H12B  C12  C6    109.91  3.000
 5HI  H12A  C12  C6    111.05  3.000
 5HI  H12   C12  C6    111.43  3.000
 5HI  C18   C27  C21   118.94  3.000
 5HI  C18   C27  C5    122.24  3.000
 5HI  C21   C27  C5    118.82  3.000
 5HI  F1    C30  C24   118.83  3.000
 5HI  F1    C30  C15   118.96  3.000
 5HI  C24   C30  C15   122.21  3.000
 5HI  H18   C18  C27   120.42  3.000
 5HI  H18   C18  C15   118.70  3.000
 5HI  C27   C18  C15   120.86  3.000
 5HI  H9    C9   O4    105.08  3.000
 5HI  H9    C9   C10   108.49  3.000
 5HI  O4    C9   C10   110.86  3.000
 5HI  H9    C9   C8    107.83  3.000
 5HI  O4    C9   C8    111.33  3.000
 5HI  C10   C9   C8    112.86  3.000
 5HI  HO4   O4   C9    108.20  3.000
 5HI  H11   C11  C35   107.61  3.000
 5HI  H11   C11  O3    110.47  3.000
 5HI  C35   C11  O3    111.68  3.000
 5HI  H11   C11  C10   108.52  3.000
 5HI  O3    C11  C10   108.16  3.000
 5HI  C35   C11  C10   110.36  3.000
 5HI  HO3   O3   C11   107.50  3.000
 5HI  H35A  C35  H35   106.03  3.000
 5HI  H35A  C35  C36   108.43  3.000
 5HI  H35   C35  C36   108.58  3.000
 5HI  H35A  C35  C11   110.09  3.000
 5HI  H35   C35  C11   110.45  3.000
 5HI  C36   C35  C11   112.99  3.000
 5HI  O7    C36  O6    122.93  3.000
 5HI  O6    C36  C35   112.12  3.000
 5HI  O7    C36  C35   124.95  3.000
 5HI  HO6   O6   C36   110.06  3.000
 5HI  H6    C6   C12   106.18  3.000
 5HI  H6    C6   C19   107.63  3.000
 5HI  C12   C6   C19   111.78  3.000
 5HI  H6    C6   C13   105.95  3.000
 5HI  C19   C6   C13   112.17  3.000
 5HI  C12   C6   C13   112.63  3.000
 5HI  C2    C3   N2    113.72  3.000
 5HI  C2    C3   O2    124.01  3.000
 5HI  N2    C3   O2    122.27  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  CONST_49  HO6  O6   C36  C35   180.00   0.0  0
 5HI  Var_01    C12  C6   C19  N1   -114.32  30.0  2
 5HI  Var_02    O2   C3   C2   N3    177.20  30.0  2
 5HI  Var_03    C8   C7   N1   C5    -68.87  30.0  2
 5HI  Var_04    C9   C8   C7   N1    163.74  30.0  1
 5HI  Var_05    H12  C12  C6   C19   -62.83  30.0  3
 5HI  Var_06    H13  C13  C6   C19   -56.94  30.0  3
 5HI  Var_07    O7   C36  C35  C11     1.77  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  H20  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-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
 5HI  plan-5  HO6  0.020

