# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 10:36:06 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-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)Nc4ccccc4
#
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
 117  117  '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  75  41  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_117
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
 117  C17   C  CR16   0  -0.303  -1.3469   1.4659  -3.3510
 117  C12   C  CR6    0  -0.028  -1.4455   0.2244  -2.7196
 117  C13   C  CR16   0  -0.299  -2.4967  -0.6211  -3.0764
 117  C14   C  CR16   0  -0.240  -3.4224  -0.2361  -4.0365
 117  C15   C  CR16   0  -0.270  -3.3101   0.9987  -4.6612
 117  C16   C  CR16   0  -0.234  -2.2672   1.8484  -4.3148
 117  C83   C  CR16   0  -0.397  -4.1151   0.0924   0.9452
 117  C82   C  CR16   0  -0.264  -2.8549   0.2437   0.3864
 117  C81   C  CR6    0  -0.004  -2.0239  -0.8549   0.1750
 117  C86   C  CR16   0  -0.269  -2.4864  -2.1214   0.5334
 117  C85   C  CR16   0  -0.403  -3.7391  -2.2914   1.1021
 117  C84   C  CR6    0   0.521  -4.5321  -1.1766   1.2964
 117  F1    F  F      0  -0.314  -5.7485  -1.3328   1.8420
 117  C8    C  CR5    0   0.309  -0.7144  -0.6705  -0.4651
 117  C19   C  CR6    0   0.367   1.4359   0.1055  -5.5409
 117  C20   C  CR16   0  -0.330   0.4206  -0.1359  -6.4698
 117  C21   C  CR16   0  -0.249   0.5959   0.1854  -7.8049
 117  C22   C  CR16   0  -0.271   1.7833   0.7636  -8.2366
 117  C23   C  CR16   0  -0.249   2.7909   1.0046  -7.3141
 117  C24   C  CR16   0  -0.307   2.6326   0.6778  -5.9734
 117  O1B   O  OC    -1  -0.622   1.5170   2.2816   9.3424
 117  O1A   O  O      0  -0.619  -0.4823   1.5028   8.7467
 117  O3    O  OH1    0  -0.668   1.3144  -0.5068   6.8874
 117  C2    C  CH2    0  -0.581   1.1038   1.9036   7.0268
 117  C3    C  CH1    0   0.045   0.7392   0.6310   6.2739
 117  C4    C  CH2    0  -0.487   1.0964   0.7582   4.7948
 117  C5    C  CH1    0   0.043   0.8625  -0.4865   3.9402
 117  C6    C  CH2    0  -0.476   0.7700  -0.1060   2.4634
 117  N1    N  NR5    0  -0.534   0.4824  -0.9351   0.1543
 117  C10   C  CR5    0   0.023  -0.4476  -0.1905  -1.7233
 117  C11   C  CR5    0  -0.181   0.9732  -0.1540  -1.8569
 117  C18   C  C      0   0.404   1.6945   0.2692  -3.0750
 117  N2    N  NH1    0  -0.726   1.1864  -0.2710  -4.2174
 117  O18   O  O      0  -0.461   2.6426   1.0386  -3.0686
 117  C9    C  CR5    0   0.404   1.5232  -0.6130  -0.6715
 117  C91   C  CH1    0  -0.363   2.9592  -0.8397  -0.2830
 117  C93   C  CH3    0  -0.657   3.7099  -1.6851  -1.3141
 117  C92   C  CH3    0  -0.655   3.7028   0.4654   0.0140
 117  O5    O  OH1    0  -0.662   1.8478  -1.4816   4.1481
 117  H17   H  HCR6   0   0.247  -0.5463   2.1443  -3.0803
 117  H13   H  HCR6   0   0.247  -2.5825  -1.5947  -2.6107
 117  H14   H  HCR6   0   0.254  -4.2281  -0.9081  -4.3028
 117  H15   H  HCR6   0   0.254  -4.0295   1.2964  -5.4131
 117  H16   H  HCR6   0   0.254  -2.1716   2.8149  -4.7926
 117  H83   H  HCR6   0   0.281  -4.7576   0.9479   1.1073
 117  H82   H  HCR6   0   0.262  -2.5128   1.2326   0.1108
 117  H86   H  HCR6   0   0.273  -1.8687  -2.9928   0.3555
 117  H85   H  HCR6   0   0.282  -4.0950  -3.2753   1.3771
 117  H20   H  HCR6   0   0.258  -0.5163  -0.5689  -6.1374
 117  H21   H  HCR6   0   0.258  -0.2032  -0.0105  -8.5081
 117  H22   H  HCR6   0   0.255   1.9214   1.0194  -9.2787
 117  H23   H  HCR6   0   0.257   3.7236   1.4483  -7.6377
 117  H24   H  HCR6   0   0.271   3.4388   0.8598  -5.2816
 117  HO3   H  HOH1   0   0.432   2.2582  -0.5066   6.6996
 117  H21A  H  HCH2   0   0.202   2.1801   2.0854   6.9364
 117  H22A  H  HCH2   0   0.222   0.6095   2.7519   6.5385
 117  H3    H  HCH1   0   0.211  -0.3418   0.4819   6.3537
 117  H41   H  HCH2   0   0.222   2.1443   1.0701   4.6841
 117  H42   H  HCH2   0   0.236   0.5055   1.5843   4.3879
 117  H5    H  HCH1   0   0.228  -0.0851  -0.9508   4.2356
 117  H61   H  HCH2   0   0.236   1.6670   0.4507   2.1732
 117  H62   H  HCH2   0   0.245  -0.0734   0.5758   2.3238
 117  H71   H  HCH2   0   0.274  -0.3088  -1.8563   1.8310
 117  H72   H  HCH2   0   0.270   1.4137  -2.0198   1.6694
 117  HN2   H  HNH1   0   0.415   0.3997  -0.8906  -4.0988
 117  H91   H  HCH1   0   0.252   2.9643  -1.4237   0.6398
 117  H931  H  HCH3   0   0.234   3.1766  -2.6097  -1.5355
 117  H932  H  HCH3   0   0.230   3.8671  -1.1505  -2.2495
 117  H933  H  HCH3   0   0.235   4.6930  -1.9511  -0.9232
 117  H921  H  HCH3   0   0.230   3.2161   1.0352   0.8067
 117  H922  H  HCH3   0   0.228   4.7208   0.2495   0.3424
 117  H923  H  HCH3   0   0.240   3.7531   1.0961  -0.8703
 117  HO5   H  HOH1   0   0.436   2.7065  -1.1031   3.9297
 117  C7    C  CH2    0  -0.330   0.5938  -1.3154   1.5538
 117  C1    C  C      0   0.407   0.6809   1.8856   8.5047

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
 117  C17  C12   aromatic  1.396  0.020  1.396
 117  C17  C16   aromatic  1.386  0.020  1.386
 117  C17  H17   single    0.930  0.020  1.080
 117  C12  C13   aromatic  1.395  0.020  1.395
 117  C12  C10   single    1.470  0.020  1.470
 117  C13  C14   aromatic  1.388  0.020  1.388
 117  C13  H13   single    0.930  0.020  1.080
 117  C14  C15   aromatic  1.388  0.020  1.388
 117  C14  H14   single    0.930  0.020  1.080
 117  C15  C16   aromatic  1.389  0.020  1.389
 117  C15  H15   single    0.930  0.020  1.080
 117  C16  H16   single    0.930  0.020  1.080
 117  C83  C82   aromatic  1.387  0.020  1.387
 117  C83  C84   aromatic  1.381  0.020  1.381
 117  C83  H83   single    0.930  0.020  1.080
 117  C82  C81   aromatic  1.394  0.020  1.394
 117  C82  H82   single    0.930  0.020  1.080
 117  C81  C86   aromatic  1.395  0.020  1.395
 117  C81  C8    single    1.469  0.020  1.469
 117  C86  C85   aromatic  1.386  0.020  1.386
 117  C86  H86   single    0.930  0.020  1.080
 117  C85  C84   aromatic  1.382  0.020  1.382
 117  C85  H85   single    0.930  0.020  1.080
 117  C84  F1    single    1.342  0.020  1.342
 117  C8   N1    aromatic  1.373  0.020  1.373
 117  C8   C10   aromatic  1.373  0.020  1.373
 117  C19  C20   aromatic  1.397  0.020  1.397
 117  C19  C24   aromatic  1.395  0.020  1.395
 117  C19  N2    single    1.398  0.020  1.398
 117  C20  C21   aromatic  1.384  0.020  1.384
 117  C20  H20   single    0.930  0.020  1.080
 117  C21  C22   aromatic  1.389  0.020  1.389
 117  C21  H21   single    0.930  0.020  1.080
 117  C22  C23   aromatic  1.387  0.020  1.387
 117  C22  H22   single    0.930  0.020  1.080
 117  C23  C24   aromatic  1.389  0.020  1.389
 117  C23  H23   single    0.930  0.020  1.080
 117  C24  H24   single    0.930  0.020  1.080
 117  O1B  C1    deloc     1.248  0.020  1.248
 117  O1A  C1    deloc     1.248  0.020  1.248
 117  O3   C3    single    1.415  0.020  1.415
 117  O3   HO3   single    0.850  0.020  0.980
 117  C1   C2    single    1.537  0.020  1.537
 117  C2   C3    single    1.523  0.020  1.523
 117  C2   H21A  single    0.970  0.020  1.090
 117  C2   H22A  single    0.970  0.020  1.090
 117  C3   C4    single    1.527  0.020  1.527
 117  C3   H3    single    0.970  0.020  1.090
 117  C4   C5    single    1.528  0.020  1.528
 117  C4   H41   single    0.970  0.020  1.090
 117  C4   H42   single    0.970  0.020  1.090
 117  C5   C6    single    1.528  0.020  1.528
 117  C5   O5    single    1.416  0.020  1.416
 117  C5   H5    single    0.970  0.020  1.090
 117  C6   C7    single    1.524  0.020  1.524
 117  C6   H61   single    0.970  0.020  1.090
 117  C6   H62   single    0.970  0.020  1.090
 117  C7   N1    single    1.454  0.020  1.454
 117  C7   H71   single    0.970  0.020  1.090
 117  C7   H72   single    0.970  0.020  1.090
 117  N1   C9    aromatic  1.367  0.020  1.367
 117  C10  C11   aromatic  1.428  0.020  1.428
 117  C11  C18   single    1.478  0.020  1.478
 117  C11  C9    aromatic  1.385  0.020  1.385
 117  C18  N2    single    1.362  0.020  1.362
 117  C18  O18   double    1.221  0.020  1.221
 117  N2   HN2   single    0.860  0.020  1.020
 117  C9   C91   single    1.505  0.020  1.505
 117  C91  C93   single    1.530  0.020  1.530
 117  C91  C92   single    1.531  0.020  1.531
 117  C91  H91   single    0.970  0.020  1.090
 117  C93  H931  single    0.970  0.020  1.090
 117  C93  H932  single    0.970  0.020  1.090
 117  C93  H933  single    0.970  0.020  1.090
 117  C92  H921  single    0.970  0.020  1.090
 117  C92  H922  single    0.970  0.020  1.090
 117  C92  H923  single    0.970  0.020  1.090
 117  O5   HO5   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
 117  H17   C17  C16   119.43  3.000
 117  H17   C17  C12   119.72  3.000
 117  C16   C17  C12   120.85  3.000
 117  C10   C12  C13   120.91  3.000
 117  C10   C12  C17   120.63  3.000
 117  C13   C12  C17   118.44  3.000
 117  H13   C13  C14   119.61  3.000
 117  H13   C13  C12   119.64  3.000
 117  C14   C13  C12   120.74  3.000
 117  H14   C14  C15   120.11  3.000
 117  H14   C14  C13   119.63  3.000
 117  C15   C14  C13   120.26  3.000
 117  H15   C15  C16   120.26  3.000
 117  H15   C15  C14   120.23  3.000
 117  C16   C15  C14   119.51  3.000
 117  H16   C16  C15   120.16  3.000
 117  H16   C16  C17   119.64  3.000
 117  C15   C16  C17   120.19  3.000
 117  H83   C83  C84   120.60  3.000
 117  H83   C83  C82   120.91  3.000
 117  C84   C83  C82   118.50  3.000
 117  H82   C82  C81   119.56  3.000
 117  H82   C82  C83   119.32  3.000
 117  C81   C82  C83   121.13  3.000
 117  C8    C81  C86   121.42  3.000
 117  C8    C81  C82   119.91  3.000
 117  C86   C81  C82   118.62  3.000
 117  H86   C86  C85   118.96  3.000
 117  H86   C86  C81   119.95  3.000
 117  C85   C86  C81   121.08  3.000
 117  H85   C85  C84   120.61  3.000
 117  H85   C85  C86   120.87  3.000
 117  C84   C85  C86   118.51  3.000
 117  F1    C84  C85   118.90  3.000
 117  F1    C84  C83   118.94  3.000
 117  C85   C84  C83   122.16  3.000
 117  C10   C8   N1    108.15  3.000
 117  C10   C8   C81   128.05  3.000
 117  N1    C8   C81   123.78  3.000
 117  N2    C19  C24   123.84  3.000
 117  N2    C19  C20   116.94  3.000
 117  C24   C19  C20   119.21  3.000
 117  H20   C20  C21   119.85  3.000
 117  H20   C20  C19   119.54  3.000
 117  C21   C20  C19   120.60  3.000
 117  H21   C21  C22   120.29  3.000
 117  H21   C21  C20   119.41  3.000
 117  C22   C21  C20   120.30  3.000
 117  H22   C22  C23   120.45  3.000
 117  H22   C22  C21   120.45  3.000
 117  C23   C22  C21   119.10  3.000
 117  H23   C23  C24   118.90  3.000
 117  H23   C23  C22   119.89  3.000
 117  C24   C23  C22   121.21  3.000
 117  H24   C24  C23   119.64  3.000
 117  H24   C24  C19   120.79  3.000
 117  C23   C24  C19   119.57  3.000
 117  HO3   O3   C3    108.30  3.000
 117  H22A  C2   H21A  106.13  3.000
 117  H22A  C2   C3    108.56  3.000
 117  H21A  C2   C3    109.46  3.000
 117  H22A  C2   C1    108.25  3.000
 117  H21A  C2   C1    110.59  3.000
 117  C3    C2   C1    113.56  3.000
 117  H3    C3   C4    108.25  3.000
 117  H3    C3   C2    108.32  3.000
 117  C4    C3   C2    110.69  3.000
 117  H3    C3   O3    105.10  3.000
 117  C4    C3   O3    113.07  3.000
 117  C2    C3   O3    111.12  3.000
 117  H42   C4   H41   105.26  3.000
 117  H42   C4   C5    108.93  3.000
 117  H41   C4   C5    108.72  3.000
 117  H42   C4   C3    107.26  3.000
 117  H41   C4   C3    110.14  3.000
 117  C5    C4   C3    115.99  3.000
 117  H5    C5   O5    105.33  3.000
 117  H5    C5   C6    108.28  3.000
 117  O5    C5   C6    111.04  3.000
 117  H5    C5   C4    109.08  3.000
 117  O5    C5   C4    112.58  3.000
 117  C6    C5   C4    110.31  3.000
 117  H62   C6   H61   106.33  3.000
 117  H62   C6   C7    109.24  3.000
 117  H61   C6   C7    109.88  3.000
 117  H62   C6   C5    108.99  3.000
 117  H61   C6   C5    109.46  3.000
 117  C7    C6   C5    112.73  3.000
 117  C9    N1   C7    125.77  3.000
 117  C9    N1   C8    110.22  3.000
 117  C7    N1   C8    123.45  3.000
 117  C11   C10  C8    106.74  3.000
 117  C11   C10  C12   127.23  3.000
 117  C8    C10  C12   126.01  3.000
 117  C9    C11  C18   127.35  3.000
 117  C9    C11  C10   107.86  3.000
 117  C18   C11  C10   124.77  3.000
 117  O18   C18  N2    122.95  3.000
 117  O18   C18  C11   123.73  3.000
 117  N2    C18  C11   113.31  3.000
 117  HN2   N2   C18   115.86  3.000
 117  HN2   N2   C19   114.58  3.000
 117  C18   N2   C19   128.35  3.000
 117  C91   C9   C11   130.53  3.000
 117  C91   C9   N1    122.35  3.000
 117  C11   C9   N1    107.02  3.000
 117  H91   C91  C92   106.83  3.000
 117  H91   C91  C93   105.76  3.000
 117  C92   C91  C93   111.31  3.000
 117  H91   C91  C9    107.65  3.000
 117  C92   C91  C9    112.65  3.000
 117  C93   C91  C9    112.18  3.000
 117  H933  C93  H932  107.31  3.000
 117  H933  C93  H931  107.88  3.000
 117  H932  C93  H931  108.21  3.000
 117  H933  C93  C91   109.60  3.000
 117  H932  C93  C91   112.23  3.000
 117  H931  C93  C91   111.43  3.000
 117  H923  C92  H922  108.45  3.000
 117  H923  C92  H921  107.97  3.000
 117  H922  C92  H921  107.52  3.000
 117  H923  C92  C91   111.04  3.000
 117  H922  C92  C91   110.05  3.000
 117  H921  C92  C91   111.68  3.000
 117  HO5   O5   C5    108.12  3.000
 117  H72   C7   H71   106.04  3.000
 117  H72   C7   N1    109.24  3.000
 117  H71   C7   N1    108.15  3.000
 117  H72   C7   C6    111.33  3.000
 117  H71   C7   C6    109.78  3.000
 117  N1    C7   C6    112.07  3.000
 117  C2    C1   O1A   116.51  3.000
 117  C2    C1   O1B   117.21  3.000
 117  O1A   C1   O1B   126.26  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
 117  CONST_01  C14   C13  C12  C17    0.00   0.0  0
 117  CONST_04  C14   C15  C16  C17    0.00   0.0  0
 117  CONST_05  C15   C16  C17  C12    0.00   0.0  0
 117  CONST_06  C15   C14  C13  C12    0.00   0.0  0
 117  CONST_07  C81   C8   C10  C12    0.00   0.0  0
 117  CONST_08  N1    C8   C10  C12  180.00   0.0  0
 117  CONST_09  C9    C11  C10  C12  180.00   0.0  0
 117  CONST_10  C16   C17  C12  C13    0.00   0.0  0
 117  CONST_13  C16   C15  C14  C13    0.00   0.0  0
 117  CONST_14  C10   C12  C13  C14  180.00   0.0  0
 117  CONST_15  C10   C12  C17  C16  180.00   0.0  0
 117  CONST_16  C86   C81  C82  C83    0.00   0.0  0
 117  CONST_17  C8    C81  C82  C83  180.00   0.0  0
 117  CONST_18  C86   C85  C84  C83    0.00   0.0  0
 117  CONST_19  C85   C84  C83  C82    0.00   0.0  0
 117  CONST_20  C85   C86  C81  C82    0.00   0.0  0
 117  CONST_23  C84   C83  C82  C81    0.00   0.0  0
 117  CONST_24  C84   C85  C86  C81    0.00   0.0  0
 117  CONST_25  C9    N1   C8   C81  180.00   0.0  0
 117  CONST_26  C11   C10  C8   C81  180.00   0.0  0
 117  CONST_29  C8    C81  C86  C85  180.00   0.0  0
 117  CONST_30  C11   C9   N1   C8     0.00   0.0  0
 117  CONST_31  C9    C11  C10  C8     0.00   0.0  0
 117  CONST_32  C22   C21  C20  C19    0.00   0.0  0
 117  CONST_33  C22   C23  C24  C19    0.00   0.0  0
 117  CONST_34  C23   C24  C19  C20    0.00   0.0  0
 117  CONST_35  C23   C22  C21  C20    0.00   0.0  0
 117  CONST_36  C24   C19  C20  C21    0.00   0.0  0
 117  CONST_37  C24   C23  C22  C21    0.00   0.0  0
 117  CONST_38  C11   C10  C8   N1     0.00   0.0  0
 117  CONST_39  C10   C11  C9   N1     0.00   0.0  0
 117  CONST_40  C9    N1   C8   C10    0.00   0.0  0
 117  CONST_41  C18   C11  C10  C12    0.00   0.0  0
 117  CONST_42  F1    C84  C83  C82  180.00   0.0  0
 117  CONST_43  C7    N1   C8   C81    0.00   0.0  0
 117  CONST_44  F1    C84  C85  C86  180.00   0.0  0
 117  CONST_45  C91   C9   N1   C8   180.00   0.0  0
 117  CONST_46  C18   C11  C10  C8   180.00   0.0  0
 117  CONST_47  N2    C19  C20  C21  180.00   0.0  0
 117  CONST_48  N2    C19  C24  C23  180.00   0.0  0
 117  CONST_49  C10   C8   N1   C7   180.00   0.0  0
 117  CONST_50  C11   C9   N1   C7   180.00   0.0  0
 117  CONST_51  C18   C11  C9   N1   180.00   0.0  0
 117  CONST_52  C91   C9   C11  C10  180.00   0.0  0
 117  CONST_53  H13   C13  C12  C17  180.00   0.0  0
 117  CONST_54  H15   C15  C16  C17  180.00   0.0  0
 117  CONST_55  H16   C16  C17  C12  180.00   0.0  0
 117  CONST_56  H14   C14  C13  C12  180.00   0.0  0
 117  CONST_57  H17   C17  C12  C13  180.00   0.0  0
 117  CONST_58  H85   C85  C84  C83  180.00   0.0  0
 117  CONST_59  H86   C86  C81  C82  180.00   0.0  0
 117  CONST_60  H83   C83  C82  C81  180.00   0.0  0
 117  CONST_61  H82   C82  C81  C86  180.00   0.0  0
 117  CONST_62  H21   C21  C20  C19  180.00   0.0  0
 117  CONST_63  H23   C23  C24  C19  180.00   0.0  0
 117  CONST_64  H24   C24  C19  C20  180.00   0.0  0
 117  CONST_65  H22   C22  C21  C20  180.00   0.0  0
 117  CONST_66  H20   C20  C21  C22  180.00   0.0  0
 117  CONST_67  C11   C18  N2   C19  180.00   0.0  0
 117  CONST_70  HN2   N2   C19  C20    0.00   0.0  0
 117  CONST_71  O18   C18  N2   C19    0.00   0.0  0
 117  Var_01    C6    C7   N1   C8   -90.74  30.0  2
 117  Var_02    C93   C91  C9   N1   124.97  30.0  2
 117  Var_03    N2    C18  C11  C10  -45.51  30.0  2
 117  Var_04    N1    C7   C6   C5   178.93  30.0  3
 117  Var_05    H931  C93  C91  C9   -52.10  30.0  3
 117  Var_06    H921  C92  C91  C9    57.62  30.0  3
 117  Var_07    C3    C2   C1   O1B  134.82  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
 117  chir_01  C3  O3  C2  C4  negativ
 117  chir_02  C5  O5  C6  C4  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
 117  plan-1  C12  0.020
 117  plan-1  C81  0.020
 117  plan-1  C8   0.020
 117  plan-1  N1   0.020
 117  plan-1  C10  0.020
 117  plan-1  C11  0.020
 117  plan-1  C18  0.020
 117  plan-1  C9   0.020
 117  plan-1  C91  0.020
 117  plan-1  C7   0.020
 117  plan-2  C17  0.020
 117  plan-2  C12  0.020
 117  plan-2  C13  0.020
 117  plan-2  C14  0.020
 117  plan-2  C15  0.020
 117  plan-2  C16  0.020
 117  plan-2  C10  0.020
 117  plan-2  H17  0.020
 117  plan-2  H13  0.020
 117  plan-2  H14  0.020
 117  plan-2  H15  0.020
 117  plan-2  H16  0.020
 117  plan-3  C83  0.020
 117  plan-3  C82  0.020
 117  plan-3  C81  0.020
 117  plan-3  C86  0.020
 117  plan-3  C85  0.020
 117  plan-3  C84  0.020
 117  plan-3  F1   0.020
 117  plan-3  C8   0.020
 117  plan-3  H83  0.020
 117  plan-3  H82  0.020
 117  plan-3  H86  0.020
 117  plan-3  H85  0.020
 117  plan-4  C19  0.020
 117  plan-4  C20  0.020
 117  plan-4  C21  0.020
 117  plan-4  C22  0.020
 117  plan-4  C23  0.020
 117  plan-4  C24  0.020
 117  plan-4  N2   0.020
 117  plan-4  H20  0.020
 117  plan-4  H21  0.020
 117  plan-4  H22  0.020
 117  plan-4  H23  0.020
 117  plan-4  H24  0.020
 117  plan-5  C19  0.020
 117  plan-5  C11  0.020
 117  plan-5  C18  0.020
 117  plan-5  N2   0.020
 117  plan-5  O18  0.020
 117  plan-5  HN2  0.020
 117  plan-6  O1B  0.020
 117  plan-6  O1A  0.020
 117  plan-6  C2   0.020
 117  plan-6  C1   0.020

