# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 07:25:17 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-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(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4O
#
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
 3HI  3HI  '(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  76  42  .  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_3HI
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
 3HI  N1    N  NR5    0  -0.530  -0.2805  -0.4552   0.8698
 3HI  C5    C  CR5    0   0.297   0.3278   0.7242   0.5183
 3HI  C6    C  CH1    0  -0.362   0.1647  -2.9298   0.9279
 3HI  C7    C  CH2    0  -0.329  -1.6710  -0.5308   1.2862
 3HI  C8    C  CH2    0  -0.475  -2.6195  -0.7125   0.1083
 3HI  C10   C  CH2    0  -0.487  -5.0039  -0.8997  -0.6711
 3HI  C13   C  CH3    0  -0.658   1.2010  -3.6485   1.7935
 3HI  C15   C  CR16   0  -0.398  -1.3108   3.9237  -0.5888
 3HI  C17   C  CR16   0  -0.315   5.8569  -2.6200  -0.7025
 3HI  C20   C  CR16   0  -0.274   7.2053  -2.7988  -0.9934
 3HI  C21   C  CR16   0  -0.264  -0.6680   2.6344   1.7876
 3HI  C22   C  CR16   0  -0.237   3.7854   3.4880  -0.1805
 3HI  C24   C  CR16   0  -0.403  -1.3030   3.8661   1.8290
 3HI  C26   C  CR6    0   0.289   6.3731  -0.5028   0.3236
 3HI  C28   C  CR16   0  -0.269   4.4454   3.2658  -1.3810
 3HI  O7    O  O      0  -0.618  -8.5820  -3.2923  -0.7729
 3HI  O6    O  OC    -1  -0.622  -9.6330  -1.6548  -1.8545
 3HI  C35   C  CH2    0  -0.582  -7.2714  -1.4878  -1.5915
 3HI  C11   C  CH1    0   0.046  -6.3794  -1.4840  -0.3582
 3HI  O3    O  OH1    0  -0.671  -7.0174  -0.8398   0.7287
 3HI  C9    C  CH1    0   0.042  -4.0851  -0.7221   0.5379
 3HI  O4    O  OH1    0  -0.661  -4.4046   0.4383   1.2857
 3HI  C27   C  CR6    0  -0.005  -0.3550   2.0258   0.5724
 3HI  C30   C  CR6    0   0.521  -1.6134   4.4884   0.6348
 3HI  F1    F  F      0  -0.314  -2.2241   5.6831   0.6657
 3HI  C18   C  CR16   0  -0.260  -0.6833   2.6870  -0.6095
 3HI  C12   C  CR5    0   0.404   0.5534  -1.5090   0.6229
 3HI  C14   C  CH3    0  -0.653  -0.1533  -3.7250  -0.3414
 3HI  C2    C  CR5    0  -0.191   1.7353  -0.9826   0.1281
 3HI  C1    C  CR5    0   0.025   1.5898   0.4365   0.0607
 3HI  C31   C  CR6    0  -0.007   2.5656   1.4147  -0.4388
 3HI  C25   C  CR16   0  -0.300   2.8570   2.5696   0.2875
 3HI  C19   C  CR16   0  -0.233   4.1653   2.1190  -2.1127
 3HI  C16   C  CR16   0  -0.312   3.2324   1.2055  -1.6475
 3HI  C3    C  C      0   0.409   2.9571  -1.7242  -0.2488
 3HI  O1    O  O      0  -0.466   2.9515  -2.7125  -0.9677
 3HI  N2    N  NH1    0  -0.718   4.0919  -1.1879   0.2741
 3HI  C32   C  CR6    0   0.290   5.4210  -1.4686  -0.0533
 3HI  C23   C  CR16   0  -0.375   7.7146  -0.6911   0.0325
 3HI  C29   C  CR16   0  -0.262   8.1332  -1.8377  -0.6317
 3HI  H6    H  HCH1   0   0.255  -0.7520  -2.9042   1.5209
 3HI  H7    H  HCH2   0   0.270  -1.7897  -1.3398   2.0053
 3HI  H7A   H  HCH2   0   0.274  -1.9114   0.3841   1.8208
 3HI  H8    H  HCH2   0   0.235  -2.4528   0.0850  -0.6254
 3HI  H8A   H  HCH2   0   0.247  -2.3959  -1.6535  -0.3997
 3HI  H10   H  HCH2   0   0.236  -4.5232  -1.5620  -1.3968
 3HI  H10A  H  HCH2   0   0.223  -5.1032   0.0703  -1.1778
 3HI  H13   H  HCH3   0   0.231   2.1327  -3.8278   1.2596
 3HI  H13A  H  HCH3   0   0.233   1.4286  -3.0809   2.6960
 3HI  H13B  H  HCH3   0   0.234   0.8110  -4.6203   2.0992
 3HI  H15   H  HCR6   0   0.281  -1.5624   4.4342  -1.5090
 3HI  H17   H  HCR6   0   0.275   5.1473  -3.3808  -0.9823
 3HI  H20   H  HCR6   0   0.252   7.5210  -3.7002  -1.5013
 3HI  H21   H  HCR6   0   0.272  -0.4031   2.1482   2.7182
 3HI  H22   H  HCR6   0   0.250   3.9990   4.3769   0.3996
 3HI  H24   H  HCR6   0   0.281  -1.5424   4.3358   2.7739
 3HI  H28   H  HCR6   0   0.250   5.1719   3.9807  -1.7455
 3HI  H35   H  HCH2   0   0.222  -6.7421  -1.9982  -2.4055
 3HI  H35A  H  HCH2   0   0.202  -7.4311  -0.4589  -1.9314
 3HI  H11   H  HCH1   0   0.210  -6.2387  -2.5194  -0.0335
 3HI  HO3   H  HOH1   0   0.432  -6.9677   0.1110   0.5894
 3HI  H9    H  HCH1   0   0.229  -4.2325  -1.5593   1.2290
 3HI  HO4   H  HOH1   0   0.435  -4.2892   1.2025   0.7100
 3HI  H18   H  HCR6   0   0.261  -0.4449   2.2311  -1.5615
 3HI  H14   H  HCH3   0   0.227  -0.4923  -4.7290  -0.0811
 3HI  H14A  H  HCH3   0   0.229  -0.9454  -3.2499  -0.9220
 3HI  H14B  H  HCH3   0   0.239   0.7250  -3.8118  -0.9771
 3HI  H25   H  HCR6   0   0.244   2.3653   2.7448   1.2362
 3HI  H19   H  HCR6   0   0.250   4.6694   1.9373  -3.0533
 3HI  H16   H  HCR6   0   0.244   3.0131   0.3237  -2.2379
 3HI  HN2   H  HNH1   0   0.422   3.9630  -0.3703   0.8506
 3HI  HO2   H  HOH1   0   0.479   6.6052   1.2249   1.1225
 3HI  H23   H  HCR6   0   0.270   8.4357   0.0636   0.3263
 3HI  H29   H  HCR6   0   0.257   9.1829  -1.9727  -0.8561
 3HI  C36   C  C      0   0.407  -8.6172  -2.2012  -1.3781
 3HI  O2    O  OH1    0  -0.630   5.9046   0.5804   0.9757

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
 3HI  C12  N1    aromatic  1.366  0.020  1.366
 3HI  C5   N1    aromatic  1.373  0.020  1.373
 3HI  N1   C7    single    1.453  0.020  1.453
 3HI  C1   C5    aromatic  1.373  0.020  1.373
 3HI  C5   C27   single    1.471  0.020  1.471
 3HI  C13  C6    single    1.530  0.020  1.530
 3HI  C12  C6    single    1.504  0.020  1.504
 3HI  C6   C14   single    1.531  0.020  1.531
 3HI  C6   H6    single    0.970  0.020  1.090
 3HI  C8   C7    single    1.523  0.020  1.523
 3HI  C7   H7    single    0.970  0.020  1.090
 3HI  C7   H7A   single    0.970  0.020  1.090
 3HI  C8   C9    single    1.527  0.020  1.527
 3HI  C8   H8    single    0.970  0.020  1.090
 3HI  C8   H8A   single    0.970  0.020  1.090
 3HI  C11  C10   single    1.527  0.020  1.527
 3HI  C10  C9    single    1.529  0.020  1.529
 3HI  C10  H10   single    0.970  0.020  1.090
 3HI  C10  H10A  single    0.970  0.020  1.090
 3HI  C13  H13   single    0.970  0.020  1.090
 3HI  C13  H13A  single    0.970  0.020  1.090
 3HI  C13  H13B  single    0.970  0.020  1.090
 3HI  C30  C15   aromatic  1.381  0.020  1.381
 3HI  C18  C15   aromatic  1.387  0.020  1.387
 3HI  C15  H15   single    0.930  0.020  1.080
 3HI  C20  C17   aromatic  1.391  0.020  1.391
 3HI  C17  C32   aromatic  1.392  0.020  1.392
 3HI  C17  H17   single    0.930  0.020  1.080
 3HI  C20  C29   aromatic  1.384  0.020  1.384
 3HI  C20  H20   single    0.930  0.020  1.080
 3HI  C21  C24   aromatic  1.386  0.020  1.386
 3HI  C21  C27   aromatic  1.395  0.020  1.395
 3HI  C21  H21   single    0.930  0.020  1.080
 3HI  C22  C25   aromatic  1.387  0.020  1.387
 3HI  C22  C28   aromatic  1.388  0.020  1.388
 3HI  C22  H22   single    0.930  0.020  1.080
 3HI  C24  C30   aromatic  1.382  0.020  1.382
 3HI  C24  H24   single    0.930  0.020  1.080
 3HI  C32  C26   aromatic  1.408  0.020  1.408
 3HI  C23  C26   aromatic  1.386  0.020  1.386
 3HI  C26  O2    single    1.348  0.020  1.348
 3HI  C28  C19   aromatic  1.389  0.020  1.389
 3HI  C28  H28   single    0.930  0.020  1.080
 3HI  O7   C36   deloc     1.248  0.020  1.248
 3HI  C36  O6    deloc     1.248  0.020  1.248
 3HI  C36  C35   single    1.538  0.020  1.538
 3HI  C35  C11   single    1.522  0.020  1.522
 3HI  C35  H35   single    0.970  0.020  1.090
 3HI  C35  H35A  single    0.970  0.020  1.090
 3HI  C11  O3    single    1.415  0.020  1.415
 3HI  C11  H11   single    0.970  0.020  1.090
 3HI  O3   HO3   single    0.850  0.020  0.980
 3HI  C9   O4    single    1.417  0.020  1.417
 3HI  C9   H9    single    0.970  0.020  1.090
 3HI  O4   HO4   single    0.850  0.020  0.980
 3HI  C27  C18   aromatic  1.394  0.020  1.394
 3HI  C30  F1    single    1.342  0.020  1.342
 3HI  C18  H18   single    0.930  0.020  1.080
 3HI  C2   C12   aromatic  1.385  0.020  1.385
 3HI  C14  H14   single    0.970  0.020  1.090
 3HI  C14  H14A  single    0.970  0.020  1.090
 3HI  C14  H14B  single    0.970  0.020  1.090
 3HI  C3   C2    single    1.478  0.020  1.478
 3HI  C2   C1    aromatic  1.428  0.020  1.428
 3HI  C31  C1    single    1.469  0.020  1.469
 3HI  C25  C31   aromatic  1.395  0.020  1.395
 3HI  C31  C16   aromatic  1.396  0.020  1.396
 3HI  C25  H25   single    0.930  0.020  1.080
 3HI  C19  C16   aromatic  1.386  0.020  1.386
 3HI  C19  H19   single    0.930  0.020  1.080
 3HI  C16  H16   single    0.930  0.020  1.080
 3HI  O1   C3    double    1.222  0.020  1.222
 3HI  C3   N2    single    1.360  0.020  1.360
 3HI  C32  N2    single    1.397  0.020  1.397
 3HI  N2   HN2   single    0.860  0.020  1.020
 3HI  O2   HO2   single    0.850  0.020  0.980
 3HI  C29  C23   aromatic  1.390  0.020  1.390
 3HI  C23  H23   single    0.930  0.020  1.080
 3HI  C29  H29   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
 3HI  C12   N1   C7    126.55  3.000
 3HI  C7    N1   C5    122.81  3.000
 3HI  C12   N1   C5    110.24  3.000
 3HI  C1    C5   C27   128.65  3.000
 3HI  C27   C5   N1    123.04  3.000
 3HI  C1    C5   N1    108.21  3.000
 3HI  H6    C6   C14   106.74  3.000
 3HI  H6    C6   C12   107.75  3.000
 3HI  C14   C6   C12   112.09  3.000
 3HI  H6    C6   C13   105.81  3.000
 3HI  C14   C6   C13   111.46  3.000
 3HI  C12   C6   C13   112.55  3.000
 3HI  H7A   C7   H7    106.05  3.000
 3HI  H7A   C7   C8    110.07  3.000
 3HI  H7    C7   C8    110.74  3.000
 3HI  H7A   C7   N1    107.99  3.000
 3HI  H7    C7   N1    109.39  3.000
 3HI  C8    C7   N1    112.36  3.000
 3HI  H8A   C8   H8    106.52  3.000
 3HI  H8A   C8   C9    108.77  3.000
 3HI  H8    C8   C9    109.79  3.000
 3HI  H8A   C8   C7    109.57  3.000
 3HI  H8    C8   C7    109.63  3.000
 3HI  C9    C8   C7    112.38  3.000
 3HI  H10A  C10  H10   105.57  3.000
 3HI  H10A  C10  C9    108.45  3.000
 3HI  H10   C10  C9    109.32  3.000
 3HI  H10A  C10  C11   110.54  3.000
 3HI  H10   C10  C11   107.47  3.000
 3HI  C9    C10  C11   115.07  3.000
 3HI  H13B  C13  H13A  107.84  3.000
 3HI  H13B  C13  H13   107.26  3.000
 3HI  H13A  C13  H13   108.24  3.000
 3HI  H13B  C13  C6    109.57  3.000
 3HI  H13A  C13  C6    111.43  3.000
 3HI  H13   C13  C6    112.32  3.000
 3HI  H15   C15  C18   120.88  3.000
 3HI  H15   C15  C30   120.64  3.000
 3HI  C18   C15  C30   118.49  3.000
 3HI  H17   C17  C32   119.94  3.000
 3HI  H17   C17  C20   119.56  3.000
 3HI  C32   C17  C20   120.50  3.000
 3HI  H20   C20  C29   120.37  3.000
 3HI  H20   C20  C17   119.23  3.000
 3HI  C29   C20  C17   120.40  3.000
 3HI  H21   C21  C27   119.87  3.000
 3HI  H21   C21  C24   119.03  3.000
 3HI  C27   C21  C24   121.09  3.000
 3HI  H22   C22  C25   119.66  3.000
 3HI  H22   C22  C28   120.07  3.000
 3HI  C25   C22  C28   120.27  3.000
 3HI  H24   C24  C30   120.63  3.000
 3HI  H24   C24  C21   120.87  3.000
 3HI  C30   C24  C21   118.50  3.000
 3HI  C23   C26  O2    123.17  3.000
 3HI  O2    C26  C32   116.47  3.000
 3HI  C23   C26  C32   120.35  3.000
 3HI  H28   C28  C19   120.21  3.000
 3HI  H28   C28  C22   120.31  3.000
 3HI  C19   C28  C22   119.48  3.000
 3HI  H35A  C35  H35   106.10  3.000
 3HI  H35A  C35  C11   109.54  3.000
 3HI  H35   C35  C11   108.64  3.000
 3HI  H35A  C35  C36   110.56  3.000
 3HI  H35   C35  C36   108.02  3.000
 3HI  C11   C35  C36   113.67  3.000
 3HI  H11   C11  O3    105.11  3.000
 3HI  H11   C11  C35   108.27  3.000
 3HI  O3    C11  C35   111.05  3.000
 3HI  H11   C11  C10   107.89  3.000
 3HI  O3    C11  C10   112.91  3.000
 3HI  C35   C11  C10   111.27  3.000
 3HI  HO3   O3   C11   108.38  3.000
 3HI  H9    C9   O4    105.22  3.000
 3HI  H9    C9   C10   109.22  3.000
 3HI  O4    C9   C10   112.15  3.000
 3HI  H9    C9   C8    108.14  3.000
 3HI  O4    C9   C8    111.08  3.000
 3HI  C10   C9   C8    110.79  3.000
 3HI  HO4   O4   C9    107.89  3.000
 3HI  C18   C27  C21   118.63  3.000
 3HI  C18   C27  C5    119.87  3.000
 3HI  C21   C27  C5    121.49  3.000
 3HI  F1    C30  C24   118.89  3.000
 3HI  F1    C30  C15   118.95  3.000
 3HI  C24   C30  C15   122.16  3.000
 3HI  H18   C18  C27   119.62  3.000
 3HI  H18   C18  C15   119.25  3.000
 3HI  C27   C18  C15   121.13  3.000
 3HI  C2    C12  C6    130.68  3.000
 3HI  C2    C12  N1    106.98  3.000
 3HI  C6    C12  N1    122.29  3.000
 3HI  H14B  C14  H14A  108.06  3.000
 3HI  H14B  C14  H14   108.47  3.000
 3HI  H14A  C14  H14   107.58  3.000
 3HI  H14B  C14  C6    110.99  3.000
 3HI  H14A  C14  C6    111.46  3.000
 3HI  H14   C14  C6    110.16  3.000
 3HI  C3    C2   C1    124.80  3.000
 3HI  C1    C2   C12   107.91  3.000
 3HI  C3    C2   C12   127.28  3.000
 3HI  C31   C1   C2    127.58  3.000
 3HI  C31   C1   C5    125.75  3.000
 3HI  C2    C1   C5    106.63  3.000
 3HI  C16   C31  C25   118.36  3.000
 3HI  C16   C31  C1    120.78  3.000
 3HI  C25   C31  C1    120.85  3.000
 3HI  H25   C25  C31   119.69  3.000
 3HI  H25   C25  C22   119.49  3.000
 3HI  C31   C25  C22   120.81  3.000
 3HI  H19   C19  C16   119.63  3.000
 3HI  H19   C19  C28   120.17  3.000
 3HI  C16   C19  C28   120.20  3.000
 3HI  H16   C16  C19   119.32  3.000
 3HI  H16   C16  C31   119.80  3.000
 3HI  C19   C16  C31   120.88  3.000
 3HI  N2    C3   O1    123.30  3.000
 3HI  N2    C3   C2    113.20  3.000
 3HI  O1    C3   C2    123.50  3.000
 3HI  HN2   N2   C32   114.72  3.000
 3HI  HN2   N2   C3    115.65  3.000
 3HI  C32   N2   C3    128.65  3.000
 3HI  N2    C32  C26   116.28  3.000
 3HI  N2    C32  C17   124.98  3.000
 3HI  C26   C32  C17   118.73  3.000
 3HI  H23   C23  C29   120.23  3.000
 3HI  H23   C23  C26   119.49  3.000
 3HI  C29   C23  C26   120.28  3.000
 3HI  H29   C29  C23   119.63  3.000
 3HI  H29   C29  C20   120.64  3.000
 3HI  C23   C29  C20   119.73  3.000
 3HI  C35   C36  O6    117.14  3.000
 3HI  C35   C36  O7    116.62  3.000
 3HI  O6    C36  O7    126.21  3.000
 3HI  HO2   O2   C26   111.01  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
 3HI  CONST_01  C1   C2   C12  N1      0.00   0.0  0
 3HI  CONST_02  C2   C1   C5   N1      0.00   0.0  0
 3HI  CONST_03  C31  C1   C5   N1    180.00   0.0  0
 3HI  CONST_06  C2   C12  N1   C5      0.00   0.0  0
 3HI  CONST_07  C12  C2   C1   C5      0.00   0.0  0
 3HI  CONST_10  C24  C21  C27  C5    180.00   0.0  0
 3HI  CONST_11  C15  C18  C27  C5    180.00   0.0  0
 3HI  CONST_12  C21  C24  C30  C15     0.00   0.0  0
 3HI  CONST_13  C21  C27  C18  C15     0.00   0.0  0
 3HI  CONST_14  C23  C29  C20  C17     0.00   0.0  0
 3HI  CONST_15  C23  C26  C32  C17     0.00   0.0  0
 3HI  CONST_16  C26  C32  C17  C20     0.00   0.0  0
 3HI  CONST_17  C26  C23  C29  C20     0.00   0.0  0
 3HI  CONST_19  C1   C31  C25  C22   180.00   0.0  0
 3HI  CONST_20  C16  C31  C25  C22     0.00   0.0  0
 3HI  CONST_21  C16  C19  C28  C22     0.00   0.0  0
 3HI  CONST_22  C18  C27  C21  C24     0.00   0.0  0
 3HI  CONST_23  C18  C15  C30  C24     0.00   0.0  0
 3HI  CONST_24  C31  C25  C22  C28     0.00   0.0  0
 3HI  CONST_25  C31  C16  C19  C28     0.00   0.0  0
 3HI  CONST_26  C12  N1   C5   C27   180.00   0.0  0
 3HI  CONST_27  C2   C1   C5   C27   180.00   0.0  0
 3HI  CONST_28  C31  C1   C5   C27     0.00   0.0  0
 3HI  CONST_29  C30  C24  C21  C27     0.00   0.0  0
 3HI  CONST_30  C30  C15  C18  C27     0.00   0.0  0
 3HI  CONST_32  C1   C5   N1   C12     0.00   0.0  0
 3HI  CONST_33  C31  C1   C2   C12   180.00   0.0  0
 3HI  CONST_36  C19  C16  C31  C1    180.00   0.0  0
 3HI  CONST_37  C19  C28  C22  C25     0.00   0.0  0
 3HI  CONST_38  C19  C16  C31  C25     0.00   0.0  0
 3HI  CONST_39  C29  C20  C17  C32     0.00   0.0  0
 3HI  CONST_40  C29  C23  C26  C32     0.00   0.0  0
 3HI  CONST_41  C3   C2   C12  N1    180.00   0.0  0
 3HI  CONST_42  C6   C12  N1   C5    180.00   0.0  0
 3HI  CONST_43  C3   C2   C1   C5    180.00   0.0  0
 3HI  CONST_44  C1   C2   C12  C6    180.00   0.0  0
 3HI  CONST_45  C2   C12  N1   C7    180.00   0.0  0
 3HI  CONST_46  C1   C5   N1   C7    180.00   0.0  0
 3HI  CONST_47  C27  C5   N1   C7      0.00   0.0  0
 3HI  CONST_48  O2   C26  C32  C17   180.00   0.0  0
 3HI  CONST_49  N2   C32  C17  C20   180.00   0.0  0
 3HI  CONST_50  F1   C30  C24  C21   180.00   0.0  0
 3HI  CONST_51  C18  C15  C30  F1    180.00   0.0  0
 3HI  CONST_52  C3   C2   C1   C31     0.00   0.0  0
 3HI  CONST_53  C23  C26  C32  N2    180.00   0.0  0
 3HI  CONST_54  C29  C23  C26  O2    180.00   0.0  0
 3HI  CONST_55  H21  C21  C27  C5      0.00   0.0  0
 3HI  CONST_56  H18  C18  C27  C5      0.00   0.0  0
 3HI  CONST_57  H24  C24  C30  C15   180.00   0.0  0
 3HI  CONST_58  H29  C29  C20  C17   180.00   0.0  0
 3HI  CONST_59  H23  C23  C29  C20   180.00   0.0  0
 3HI  CONST_60  H19  C19  C28  C22   180.00   0.0  0
 3HI  CONST_61  H15  C15  C30  C24   180.00   0.0  0
 3HI  CONST_62  H17  C17  C32  C26   180.00   0.0  0
 3HI  CONST_63  H25  C25  C22  C28   180.00   0.0  0
 3HI  CONST_64  H16  C16  C19  C28   180.00   0.0  0
 3HI  CONST_65  H22  C22  C25  C31   180.00   0.0  0
 3HI  CONST_66  H28  C28  C22  C25   180.00   0.0  0
 3HI  CONST_67  H20  C20  C17  C32   180.00   0.0  0
 3HI  CONST_68  C32  N2   C3   C2    180.00   0.0  0
 3HI  CONST_71  HN2  N2   C32  C17   180.00   0.0  0
 3HI  CONST_72  C32  N2   C3   O1      0.00   0.0  0
 3HI  Var_01    C13  C6   C12  N1   -126.90  30.0  2
 3HI  Var_02    C8   C7   N1   C5     88.10  30.0  2
 3HI  Var_03    O1   C3   C2   C12    48.99  30.0  2
 3HI  Var_04    C9   C8   C7   N1   -177.14  30.0  2
 3HI  Var_05    H13  C13  C6   C12   -68.68  30.0  3
 3HI  Var_06    H14  C14  C6   C12  -176.38  30.0  3
 3HI  Var_07    C11  C35  C36  O7    -44.19  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
 3HI  chir_01  C11  C10  C35  O3   positiv
 3HI  chir_02  C9   O4   C8   C10  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
 3HI  plan-1  N1   0.020
 3HI  plan-1  C5   0.020
 3HI  plan-1  C6   0.020
 3HI  plan-1  C7   0.020
 3HI  plan-1  C27  0.020
 3HI  plan-1  C12  0.020
 3HI  plan-1  C2   0.020
 3HI  plan-1  C1   0.020
 3HI  plan-1  C31  0.020
 3HI  plan-1  C3   0.020
 3HI  plan-2  C17  0.020
 3HI  plan-2  C20  0.020
 3HI  plan-2  C26  0.020
 3HI  plan-2  N2   0.020
 3HI  plan-2  C32  0.020
 3HI  plan-2  C23  0.020
 3HI  plan-2  C29  0.020
 3HI  plan-2  H17  0.020
 3HI  plan-2  H20  0.020
 3HI  plan-2  H23  0.020
 3HI  plan-2  H29  0.020
 3HI  plan-2  O2   0.020
 3HI  plan-3  C22  0.020
 3HI  plan-3  C28  0.020
 3HI  plan-3  C1   0.020
 3HI  plan-3  C31  0.020
 3HI  plan-3  C25  0.020
 3HI  plan-3  C19  0.020
 3HI  plan-3  C16  0.020
 3HI  plan-3  H22  0.020
 3HI  plan-3  H28  0.020
 3HI  plan-3  H25  0.020
 3HI  plan-3  H19  0.020
 3HI  plan-3  H16  0.020
 3HI  plan-4  C5   0.020
 3HI  plan-4  C15  0.020
 3HI  plan-4  C21  0.020
 3HI  plan-4  C24  0.020
 3HI  plan-4  C27  0.020
 3HI  plan-4  C30  0.020
 3HI  plan-4  F1   0.020
 3HI  plan-4  C18  0.020
 3HI  plan-4  H15  0.020
 3HI  plan-4  H21  0.020
 3HI  plan-4  H24  0.020
 3HI  plan-4  H18  0.020
 3HI  plan-5  C2   0.020
 3HI  plan-5  C3   0.020
 3HI  plan-5  O1   0.020
 3HI  plan-5  N2   0.020
 3HI  plan-5  C32  0.020
 3HI  plan-5  HN2  0.020
 3HI  plan-6  O7   0.020
 3HI  plan-6  O6   0.020
 3HI  plan-6  C35  0.020
 3HI  plan-6  C36  0.020

