# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 17:22:56 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-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(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=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
 9HI  9HI  '(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid'  ligand  80  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9HI
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
 9HI  N1    N  NR5    0  -0.526   -0.5903   0.8160   0.2574
 9HI  N3    N  NH2    0  -0.815    4.7868   2.3145  -4.4057
 9HI  C5    C  CR5    0   0.311    0.1168  -0.3043  -0.1047
 9HI  C6    C  CH1    0  -0.377   -0.6044   2.6778   1.9124
 9HI  C7    C  CH2    0  -0.342   -1.9101   1.1329  -0.2726
 9HI  C8    C  CH2    0  -0.477   -3.0108   0.3852   0.4669
 9HI  C10   C  CH2    0  -0.492   -5.4724  -0.0395   0.7166
 9HI  C13   C  CH3    0  -0.648   -0.1143   4.0023   1.3232
 9HI  C15   C  CR16   0  -0.397   -1.0261  -3.4881  -1.7409
 9HI  C17   C  CR16   0  -0.303    5.3646   0.3641  -0.0547
 9HI  C20   C  CR16   0  -0.260    5.7941   0.6071  -1.3418
 9HI  C21   C  CR16   0  -0.269   -0.4253  -0.8758  -2.4761
 9HI  C22   C  CR16   0  -0.396    3.7635  -2.8088  -0.7054
 9HI  C24   C  CR16   0  -0.401   -0.8265  -1.7829  -3.4446
 9HI  C26   C  CR16   0  -0.288    3.6426   2.0233  -0.3114
 9HI  C28   C  CR6    0   0.516    4.0773  -3.5140   0.4391
 9HI  O5    O  O      0  -0.486    6.7816   1.4253  -3.8573
 9HI  C29   C  CR6    0  -0.056    5.1424   1.5366  -2.1512
 9HI  C23   C  CR16   0  -0.273    4.0714   2.2412  -1.6100
 9HI  C32   C  CR6    0   0.404    4.2796   1.0655   0.4758
 9HI  S1    S  S      0   1.349    2.5185   1.2559   2.5563
 9HI  O1    O  OS     0  -0.652    2.5192   0.5016   3.7995
 9HI  O2    O  OS     0  -0.639    2.5643   2.7073   2.6295
 9HI  C2    C  CR5    0  -0.420    1.2094   0.7746   1.5168
 9HI  C1    C  CR5    0   0.092    1.2439  -0.3750   0.6704
 9HI  C31   C  CR6    0  -0.024    2.2417  -1.4504   0.5988
 9HI  C25   C  CR16   0  -0.245    2.8476  -1.7723  -0.6141
 9HI  C16   C  CR16   0  -0.301    2.5781  -2.1925   1.7311
 9HI  C19   C  CR16   0  -0.402    3.5012  -3.2247   1.6616
 9HI  C12   C  CR5    0   0.455    0.0389   1.4814   1.2624
 9HI  C14   C  CH3    0  -0.666   -0.5317   2.6567   3.4399
 9HI  C27   C  CR6    0  -0.001   -0.3312  -1.2505  -1.1362
 9HI  C30   C  CR6    0   0.523   -1.1200  -3.0759  -3.0558
 9HI  C18   C  CR16   0  -0.256   -0.6332  -2.5648  -0.7846
 9HI  F1    F  F      0  -0.313   -1.5066  -3.9613  -3.9868
 9HI  C9    C  CH1    0   0.045   -4.4092   0.8199   0.0335
 9HI  O4    O  OH1    0  -0.663   -4.5342   0.8142  -1.3771
 9HI  C11   C  CH1    0   0.047   -6.8530   0.6008   0.8418
 9HI  O3    O  OH1    0  -0.671   -7.3015   1.1808  -0.3692
 9HI  C35   C  CH2    0  -0.584   -7.8707  -0.3951   1.3795
 9HI  C36   C  C      0   0.408   -9.2538   0.2199   1.6528
 9HI  O6    O  O      0  -0.618   -9.2701   1.3333   2.2166
 9HI  O7    O  OC    -1  -0.622  -10.2508  -0.4538   1.3220
 9HI  HN3   H  HNH2   0   0.404    5.0674   2.4429  -5.3642
 9HI  HN3A  H  HNH2   0   0.410    3.8084   2.4229  -4.2048
 9HI  H6    H  HCH1   0   0.264   -1.6700   2.6085   1.6847
 9HI  H7    H  HCH2   0   0.277   -2.0594   2.2107  -0.2235
 9HI  H7A   H  HCH2   0   0.281   -1.9181   0.8835  -1.3301
 9HI  H8    H  HCH2   0   0.243   -2.8881  -0.6928   0.3124
 9HI  H8A   H  HCH2   0   0.247   -2.9109   0.5546   1.5426
 9HI  H10   H  HCH2   0   0.224   -5.5430  -0.9976   0.1832
 9HI  H10A  H  HCH2   0   0.238   -5.1345  -0.2948   1.7253
 9HI  H13   H  HCH3   0   0.230   -0.2647   4.0377   0.2434
 9HI  H13A  H  HCH3   0   0.235   -0.6692   4.8312   1.7648
 9HI  H13B  H  HCH3   0   0.243    0.9432   4.1567   1.5236
 9HI  H15   H  HCR6   0   0.282   -1.2614  -4.5075  -1.4656
 9HI  H17   H  HCR6   0   0.271    5.8649  -0.3843   0.5474
 9HI  H20   H  HCR6   0   0.263    6.6372   0.0506  -1.7286
 9HI  H21   H  HCR6   0   0.274   -0.1668   0.1323  -2.7758
 9HI  H22   H  HCR6   0   0.277    4.2356  -3.0512  -1.6483
 9HI  H24   H  HCR6   0   0.283   -0.8976  -1.4910  -4.4841
 9HI  H26   H  HCR6   0   0.276    2.8166   2.6087   0.0634
 9HI  H23   H  HCR6   0   0.260    3.5594   3.0033  -2.1833
 9HI  HN2   H  HNC1   0   0.432    4.3405  -0.0426   2.2068
 9HI  H25   H  HCR6   0   0.258    2.6112  -1.1971  -1.4993
 9HI  H16   H  HCR6   0   0.266    2.1084  -1.9710   2.6807
 9HI  H19   H  HCR6   0   0.279    3.7602  -3.7984   2.5419
 9HI  H14   H  HCH3   0   0.234    0.4632   2.8728   3.8200
 9HI  H14A  H  HCH3   0   0.240   -1.2020   3.4208   3.8349
 9HI  H14B  H  HCH3   0   0.236   -0.8537   1.6948   3.8398
 9HI  H18   H  HCR6   0   0.264   -0.5597  -2.8733   0.2502
 9HI  H9    H  HCH1   0   0.232   -4.5451   1.8663   0.3285
 9HI  HO4   H  HOH1   0   0.437   -4.4531  -0.0961  -1.6817
 9HI  H11   H  HCH1   0   0.211   -6.7804   1.4331   1.5476
 9HI  HO3   H  HOH1   0   0.432   -7.1920   0.5336  -1.0729
 9HI  H35   H  HCH2   0   0.203   -7.9560  -1.2389   0.6868
 9HI  H35A  H  HCH2   0   0.223   -7.4926  -0.8113   2.3214
 9HI  N2    N  NC1    0  -0.863    3.8897   0.7535   1.7743
 9HI  F2    F  F      0  -0.316    4.9714  -4.5139   0.3636
 9HI  C3    C  C      0   0.484    5.6440   1.7490  -3.5391

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
 9HI  C7   N1    single    1.457  0.020  1.457
 9HI  N1   C5    aromatic  1.373  0.020  1.373
 9HI  N1   C12   aromatic  1.360  0.020  1.360
 9HI  N3   C3    single    1.344  0.020  1.344
 9HI  N3   HN3   single    0.860  0.020  1.020
 9HI  N3   HN3A  single    0.860  0.020  1.020
 9HI  C27  C5    single    1.470  0.020  1.470
 9HI  C5   C1    aromatic  1.370  0.020  1.370
 9HI  C13  C6    single    1.530  0.020  1.530
 9HI  C6   C12   single    1.506  0.020  1.506
 9HI  C6   C14   single    1.529  0.020  1.529
 9HI  C6   H6    single    0.970  0.020  1.090
 9HI  C7   C8    single    1.522  0.020  1.522
 9HI  C7   H7    single    0.970  0.020  1.090
 9HI  C7   H7A   single    0.970  0.020  1.090
 9HI  C9   C8    single    1.527  0.020  1.527
 9HI  C8   H8    single    0.970  0.020  1.090
 9HI  C8   H8A   single    0.970  0.020  1.090
 9HI  C9   C10   single    1.528  0.020  1.528
 9HI  C10  C11   single    1.527  0.020  1.527
 9HI  C10  H10   single    0.970  0.020  1.090
 9HI  C10  H10A  single    0.970  0.020  1.090
 9HI  C13  H13   single    0.970  0.020  1.090
 9HI  C13  H13A  single    0.970  0.020  1.090
 9HI  C13  H13B  single    0.970  0.020  1.090
 9HI  C15  C18   aromatic  1.386  0.020  1.386
 9HI  C15  C30   aromatic  1.381  0.020  1.381
 9HI  C15  H15   single    0.930  0.020  1.080
 9HI  C20  C17   aromatic  1.379  0.020  1.379
 9HI  C17  C32   aromatic  1.397  0.020  1.397
 9HI  C17  H17   single    0.930  0.020  1.080
 9HI  C29  C20   aromatic  1.394  0.020  1.394
 9HI  C20  H20   single    0.930  0.020  1.080
 9HI  C27  C21   aromatic  1.394  0.020  1.394
 9HI  C24  C21   aromatic  1.386  0.020  1.386
 9HI  C21  H21   single    0.930  0.020  1.080
 9HI  C28  C22   aromatic  1.380  0.020  1.380
 9HI  C25  C22   aromatic  1.386  0.020  1.386
 9HI  C22  H22   single    0.930  0.020  1.080
 9HI  C30  C24   aromatic  1.382  0.020  1.382
 9HI  C24  H24   single    0.930  0.020  1.080
 9HI  C23  C26   aromatic  1.385  0.020  1.385
 9HI  C26  C32   aromatic  1.394  0.020  1.394
 9HI  C26  H26   single    0.930  0.020  1.080
 9HI  C19  C28   aromatic  1.382  0.020  1.382
 9HI  C28  F2    single    1.343  0.020  1.343
 9HI  O5   C3    double    1.225  0.020  1.225
 9HI  C3   C29   single    1.491  0.020  1.491
 9HI  C29  C23   aromatic  1.392  0.020  1.392
 9HI  C23  H23   single    0.930  0.020  1.080
 9HI  C32  N2    single    1.391  0.020  1.391
 9HI  N2   S1    single    1.657  0.020  1.657
 9HI  N2   HN2   single    0.860  0.020  1.020
 9HI  C2   S1    single    1.739  0.020  1.739
 9HI  O1   S1    double    1.454  0.020  1.454
 9HI  S1   O2    double    1.454  0.020  1.454
 9HI  C12  C2    aromatic  1.391  0.020  1.391
 9HI  C1   C2    aromatic  1.428  0.020  1.428
 9HI  C1   C31   single    1.469  0.020  1.469
 9HI  C16  C31   aromatic  1.395  0.020  1.395
 9HI  C31  C25   aromatic  1.393  0.020  1.393
 9HI  C25  H25   single    0.930  0.020  1.080
 9HI  C16  C19   aromatic  1.387  0.020  1.387
 9HI  C16  H16   single    0.930  0.020  1.080
 9HI  C19  H19   single    0.930  0.020  1.080
 9HI  C14  H14   single    0.970  0.020  1.090
 9HI  C14  H14A  single    0.970  0.020  1.090
 9HI  C14  H14B  single    0.970  0.020  1.090
 9HI  C18  C27   aromatic  1.394  0.020  1.394
 9HI  F1   C30   single    1.342  0.020  1.342
 9HI  C18  H18   single    0.930  0.020  1.080
 9HI  O4   C9    single    1.416  0.020  1.416
 9HI  C9   H9    single    0.970  0.020  1.090
 9HI  O4   HO4   single    0.850  0.020  0.980
 9HI  O3   C11   single    1.416  0.020  1.416
 9HI  C11  C35   single    1.522  0.020  1.522
 9HI  C11  H11   single    0.970  0.020  1.090
 9HI  O3   HO3   single    0.850  0.020  0.980
 9HI  C35  C36   single    1.538  0.020  1.538
 9HI  C35  H35   single    0.970  0.020  1.090
 9HI  C35  H35A  single    0.970  0.020  1.090
 9HI  O6   C36   deloc     1.248  0.020  1.248
 9HI  C36  O7    deloc     1.248  0.020  1.248

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
 9HI  C12   N1   C7    125.56  3.000
 9HI  C12   N1   C5    110.85  3.000
 9HI  C7    N1   C5    123.22  3.000
 9HI  HN3A  N3   HN3   116.62  3.000
 9HI  HN3A  N3   C3    122.52  3.000
 9HI  HN3   N3   C3    119.33  3.000
 9HI  C27   C5   C1    127.94  3.000
 9HI  C1    C5   N1    108.45  3.000
 9HI  C27   C5   N1    123.59  3.000
 9HI  H6    C6   C14   104.70  3.000
 9HI  H6    C6   C12   106.05  3.000
 9HI  C14   C6   C12   113.57  3.000
 9HI  H6    C6   C13   106.69  3.000
 9HI  C14   C6   C13   112.41  3.000
 9HI  C12   C6   C13   112.62  3.000
 9HI  H7A   C7   H7    105.67  3.000
 9HI  H7A   C7   C8    110.77  3.000
 9HI  H7    C7   C8    111.41  3.000
 9HI  H7A   C7   N1    108.11  3.000
 9HI  H7    C7   N1    108.84  3.000
 9HI  C8    C7   N1    111.80  3.000
 9HI  H8A   C8   H8    106.31  3.000
 9HI  H8A   C8   C9    108.59  3.000
 9HI  H8    C8   C9    110.03  3.000
 9HI  H8A   C8   C7    109.61  3.000
 9HI  H8    C8   C7    109.49  3.000
 9HI  C9    C8   C7    112.61  3.000
 9HI  H10A  C10  H10   105.30  3.000
 9HI  H10A  C10  C11   107.55  3.000
 9HI  H10   C10  C11   110.32  3.000
 9HI  H10A  C10  C9    109.18  3.000
 9HI  H10   C10  C9    108.54  3.000
 9HI  C11   C10  C9    115.46  3.000
 9HI  H13B  C13  H13A  108.20  3.000
 9HI  H13B  C13  H13   108.18  3.000
 9HI  H13A  C13  H13   107.81  3.000
 9HI  H13B  C13  C6    111.31  3.000
 9HI  H13A  C13  C6    109.81  3.000
 9HI  H13   C13  C6    111.41  3.000
 9HI  H15   C15  C18   120.92  3.000
 9HI  H15   C15  C30   120.57  3.000
 9HI  C18   C15  C30   118.51  3.000
 9HI  H17   C17  C32   119.66  3.000
 9HI  H17   C17  C20   119.80  3.000
 9HI  C32   C17  C20   120.54  3.000
 9HI  H20   C20  C29   119.98  3.000
 9HI  H20   C20  C17   119.08  3.000
 9HI  C29   C20  C17   120.93  3.000
 9HI  H21   C21  C27   119.99  3.000
 9HI  H21   C21  C24   119.00  3.000
 9HI  C27   C21  C24   120.99  3.000
 9HI  H22   C22  C25   120.88  3.000
 9HI  H22   C22  C28   120.59  3.000
 9HI  C25   C22  C28   118.53  3.000
 9HI  H24   C24  C30   120.58  3.000
 9HI  H24   C24  C21   120.91  3.000
 9HI  C30   C24  C21   118.50  3.000
 9HI  H26   C26  C32   121.76  3.000
 9HI  H26   C26  C23   118.50  3.000
 9HI  C32   C26  C23   119.75  3.000
 9HI  F2    C28  C19   118.88  3.000
 9HI  F2    C28  C22   119.01  3.000
 9HI  C19   C28  C22   122.12  3.000
 9HI  C23   C29  C3    123.29  3.000
 9HI  C23   C29  C20   118.13  3.000
 9HI  C3    C29  C20   118.56  3.000
 9HI  H23   C23  C29   120.97  3.000
 9HI  H23   C23  C26   117.45  3.000
 9HI  C29   C23  C26   121.56  3.000
 9HI  N2    C32  C26   123.58  3.000
 9HI  N2    C32  C17   117.36  3.000
 9HI  C26   C32  C17   119.06  3.000
 9HI  C2    S1   O2    109.27  3.000
 9HI  O2    S1   O1    118.34  3.000
 9HI  C2    S1   O1    111.57  3.000
 9HI  O2    S1   N2    107.49  3.000
 9HI  O1    S1   N2    104.23  3.000
 9HI  C2    S1   N2    104.89  3.000
 9HI  C12   C2   C1    108.72  3.000
 9HI  C1    C2   S1    123.97  3.000
 9HI  C12   C2   S1    127.02  3.000
 9HI  C31   C1   C2    129.40  3.000
 9HI  C31   C1   C5    124.69  3.000
 9HI  C2    C1   C5    105.91  3.000
 9HI  C16   C31  C25   118.61  3.000
 9HI  C25   C31  C1    120.46  3.000
 9HI  C16   C31  C1    120.91  3.000
 9HI  H25   C25  C31   119.63  3.000
 9HI  H25   C25  C22   119.21  3.000
 9HI  C31   C25  C22   121.15  3.000
 9HI  H16   C16  C19   119.03  3.000
 9HI  H16   C16  C31   119.92  3.000
 9HI  C19   C16  C31   121.05  3.000
 9HI  H19   C19  C16   120.88  3.000
 9HI  H19   C19  C28   120.58  3.000
 9HI  C16   C19  C28   118.54  3.000
 9HI  C2    C12  C6    133.18  3.000
 9HI  C2    C12  N1    106.02  3.000
 9HI  C6    C12  N1    120.68  3.000
 9HI  H14B  C14  H14A  107.68  3.000
 9HI  H14B  C14  H14   108.51  3.000
 9HI  H14A  C14  H14   107.26  3.000
 9HI  H14B  C14  C6    111.37  3.000
 9HI  H14A  C14  C6    108.84  3.000
 9HI  H14   C14  C6    112.96  3.000
 9HI  C18   C27  C21   118.77  3.000
 9HI  C18   C27  C5    119.74  3.000
 9HI  C21   C27  C5    121.46  3.000
 9HI  F1    C30  C24   118.91  3.000
 9HI  F1    C30  C15   118.90  3.000
 9HI  C24   C30  C15   122.19  3.000
 9HI  H18   C18  C27   119.69  3.000
 9HI  H18   C18  C15   119.28  3.000
 9HI  C27   C18  C15   121.03  3.000
 9HI  H9    C9   O4    105.14  3.000
 9HI  H9    C9   C10   109.29  3.000
 9HI  O4    C9   C10   112.43  3.000
 9HI  H9    C9   C8    108.00  3.000
 9HI  O4    C9   C8    111.25  3.000
 9HI  C10   C9   C8    110.49  3.000
 9HI  HO4   O4   C9    108.14  3.000
 9HI  H11   C11  C35   108.32  3.000
 9HI  H11   C11  O3    105.15  3.000
 9HI  C35   C11  O3    111.01  3.000
 9HI  H11   C11  C10   108.18  3.000
 9HI  C35   C11  C10   111.04  3.000
 9HI  O3    C11  C10   112.84  3.000
 9HI  HO3   O3   C11   108.29  3.000
 9HI  H35A  C35  H35   106.12  3.000
 9HI  H35A  C35  C36   108.00  3.000
 9HI  H35   C35  C36   110.52  3.000
 9HI  H35A  C35  C11   108.73  3.000
 9HI  H35   C35  C11   109.44  3.000
 9HI  C36   C35  C11   113.73  3.000
 9HI  O7    C36  O6    126.23  3.000
 9HI  O7    C36  C35   117.09  3.000
 9HI  O6    C36  C35   116.66  3.000
 9HI  HN2   N2   S1    113.93  3.000
 9HI  HN2   N2   C32   116.78  3.000
 9HI  S1    N2   C32   127.20  3.000
 9HI  C29   C3   O5    121.10  3.000
 9HI  C29   C3   N3    116.47  3.000
 9HI  O5    C3   N3    122.43  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
 9HI  CONST_03  C2    C1   C5   N1      0.00   0.0  0
 9HI  CONST_04  C31   C1   C5   N1    180.00   0.0  0
 9HI  CONST_05  C1    C2   C12  N1      0.00   0.0  0
 9HI  CONST_06  C2    C12  N1   C5      0.00   0.0  0
 9HI  CONST_07  C24   C21  C27  C5    180.00   0.0  0
 9HI  CONST_08  C15   C18  C27  C5    180.00   0.0  0
 9HI  CONST_09  C12   C2   C1   C5      0.00   0.0  0
 9HI  CONST_12  C21   C27  C18  C15     0.00   0.0  0
 9HI  CONST_13  C21   C24  C30  C15     0.00   0.0  0
 9HI  CONST_14  C23   C29  C20  C17     0.00   0.0  0
 9HI  CONST_15  C23   C26  C32  C17     0.00   0.0  0
 9HI  CONST_16  C26   C32  C17  C20     0.00   0.0  0
 9HI  CONST_17  C26   C23  C29  C20     0.00   0.0  0
 9HI  CONST_19  C16   C19  C28  C22     0.00   0.0  0
 9HI  CONST_20  C1    C31  C25  C22   180.00   0.0  0
 9HI  CONST_21  C16   C31  C25  C22     0.00   0.0  0
 9HI  CONST_22  C18   C27  C21  C24     0.00   0.0  0
 9HI  CONST_23  C18   C15  C30  C24     0.00   0.0  0
 9HI  CONST_24  C31   C25  C22  C28     0.00   0.0  0
 9HI  CONST_25  C31   C16  C19  C28     0.00   0.0  0
 9HI  CONST_26  C32   C17  C20  C29     0.00   0.0  0
 9HI  CONST_27  C32   C26  C23  C29     0.00   0.0  0
 9HI  CONST_28  C27   C5   C1   C2    180.00   0.0  0
 9HI  CONST_31  C12   N1   C5   C1      0.00   0.0  0
 9HI  CONST_33  C19   C16  C31  C1    180.00   0.0  0
 9HI  CONST_34  C27   C5   C1   C31     0.00   0.0  0
 9HI  CONST_35  C12   C2   C1   C31   180.00   0.0  0
 9HI  CONST_36  C19   C28  C22  C25     0.00   0.0  0
 9HI  CONST_37  C19   C16  C31  C25     0.00   0.0  0
 9HI  CONST_38  C27   C5   N1   C12   180.00   0.0  0
 9HI  CONST_39  C30   C24  C21  C27     0.00   0.0  0
 9HI  CONST_40  C30   C15  C18  C27     0.00   0.0  0
 9HI  CONST_41  S1    C2   C12  N1    180.00   0.0  0
 9HI  CONST_42  C6    C12  N1   C5    180.00   0.0  0
 9HI  CONST_43  S1    C2   C1   C5    180.00   0.0  0
 9HI  CONST_44  C1    C2   C12  C6    180.00   0.0  0
 9HI  CONST_45  C27   C5   N1   C7      0.00   0.0  0
 9HI  CONST_46  C1    C5   N1   C7    180.00   0.0  0
 9HI  CONST_47  C2    C12  N1   C7    180.00   0.0  0
 9HI  CONST_48  C3    C29  C20  C17   180.00   0.0  0
 9HI  CONST_49  N2    C32  C17  C20   180.00   0.0  0
 9HI  CONST_50  F1    C30  C24  C21   180.00   0.0  0
 9HI  CONST_51  C3    C29  C23  C26   180.00   0.0  0
 9HI  CONST_52  N2    C32  C26  C23   180.00   0.0  0
 9HI  CONST_53  C31   C1   C2   S1      0.00   0.0  0
 9HI  CONST_54  F2    C28  C22  C25   180.00   0.0  0
 9HI  CONST_55  F2    C28  C19  C16   180.00   0.0  0
 9HI  CONST_56  F1    C30  C15  C18   180.00   0.0  0
 9HI  CONST_57  H21   C21  C27  C5      0.00   0.0  0
 9HI  CONST_58  H18   C18  C27  C5      0.00   0.0  0
 9HI  CONST_59  H24   C24  C30  C15   180.00   0.0  0
 9HI  CONST_60  H26   C26  C32  C17   180.00   0.0  0
 9HI  CONST_61  H23   C23  C29  C20   180.00   0.0  0
 9HI  CONST_62  H19   C19  C28  C22   180.00   0.0  0
 9HI  CONST_63  H15   C15  C30  C24   180.00   0.0  0
 9HI  CONST_64  H17   C17  C32  C26   180.00   0.0  0
 9HI  CONST_65  H25   C25  C22  C28   180.00   0.0  0
 9HI  CONST_66  H16   C16  C19  C28   180.00   0.0  0
 9HI  CONST_67  H20   C20  C29  C23   180.00   0.0  0
 9HI  CONST_68  H22   C22  C25  C31   180.00   0.0  0
 9HI  CONST_69  S1    N2   C32  C17   180.00   0.0  0
 9HI  CONST_70  S1    N2   C32  C26     0.00   0.0  0
 9HI  CONST_71  HN2   N2   C32  C17     0.00   0.0  0
 9HI  CONST_72  HN3   N3   C3   C29   180.00   0.0  0
 9HI  CONST_73  HN3A  N3   C3   C29     0.00   0.0  0
 9HI  Var_01    C13   C6   C12  N1    -96.58  30.0  2
 9HI  Var_02    C20   C29  C3   N3    160.27  30.0  2
 9HI  Var_03    C8    C7   N1   C5     82.32  30.0  2
 9HI  Var_04    C2    S1   N2   C32    55.13  30.0  3
 9HI  Var_05    C12   C2   S1   N2   -142.20  30.0  2
 9HI  Var_06    C9    C8   C7   N1    173.56  30.0  3
 9HI  Var_07    H13   C13  C6   C12    55.80  30.0  3
 9HI  Var_08    H14   C14  C6   C12    73.61  30.0  3
 9HI  Var_09    O6    C36  C35  C11   -43.25  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
 9HI  chir_01  C9   C8  C10  O4   positiv
 9HI  chir_02  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
 9HI  plan-1  N1    0.020
 9HI  plan-1  C5    0.020
 9HI  plan-1  C6    0.020
 9HI  plan-1  C7    0.020
 9HI  plan-1  S1    0.020
 9HI  plan-1  C2    0.020
 9HI  plan-1  C1    0.020
 9HI  plan-1  C31   0.020
 9HI  plan-1  C12   0.020
 9HI  plan-1  C27   0.020
 9HI  plan-2  C5    0.020
 9HI  plan-2  C15   0.020
 9HI  plan-2  C21   0.020
 9HI  plan-2  C24   0.020
 9HI  plan-2  C27   0.020
 9HI  plan-2  C30   0.020
 9HI  plan-2  C18   0.020
 9HI  plan-2  F1    0.020
 9HI  plan-2  H15   0.020
 9HI  plan-2  H21   0.020
 9HI  plan-2  H24   0.020
 9HI  plan-2  H18   0.020
 9HI  plan-3  C17   0.020
 9HI  plan-3  C20   0.020
 9HI  plan-3  C26   0.020
 9HI  plan-3  C29   0.020
 9HI  plan-3  C23   0.020
 9HI  plan-3  C32   0.020
 9HI  plan-3  H17   0.020
 9HI  plan-3  H20   0.020
 9HI  plan-3  H26   0.020
 9HI  plan-3  H23   0.020
 9HI  plan-3  N2    0.020
 9HI  plan-3  C3    0.020
 9HI  plan-4  C22   0.020
 9HI  plan-4  C28   0.020
 9HI  plan-4  C1    0.020
 9HI  plan-4  C31   0.020
 9HI  plan-4  C25   0.020
 9HI  plan-4  C16   0.020
 9HI  plan-4  C19   0.020
 9HI  plan-4  H22   0.020
 9HI  plan-4  H25   0.020
 9HI  plan-4  H16   0.020
 9HI  plan-4  H19   0.020
 9HI  plan-4  F2    0.020
 9HI  plan-5  N3    0.020
 9HI  plan-5  O5    0.020
 9HI  plan-5  C29   0.020
 9HI  plan-5  HN3   0.020
 9HI  plan-5  HN3A  0.020
 9HI  plan-5  C3    0.020
 9HI  plan-6  C32   0.020
 9HI  plan-6  S1    0.020
 9HI  plan-6  HN2   0.020
 9HI  plan-6  N2    0.020
 9HI  plan-7  C35   0.020
 9HI  plan-7  C36   0.020
 9HI  plan-7  O6    0.020
 9HI  plan-7  O7    0.020

