# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:44:29 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
#
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
 F72  F72  N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide  ligand  76  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F72
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
 F72  C21   C  C     0   0.549   2.7671   0.0533   0.2423
 F72  O22   O  O     0  -0.478   2.7343   0.0816   1.4632
 F72  C22   C  CR6   0  -0.021   3.7227  -0.8380  -0.4847
 F72  C27   C  CR16  0  -0.360   4.9351  -1.1269   0.1285
 F72  C26   C  CR6   0   0.372   5.8392  -1.9887  -0.4823
 F72  C25   C  CR16  0  -0.379   5.5114  -2.5861  -1.6982
 F72  C24   C  CR16  0  -0.227   4.2916  -2.3080  -2.2935
 F72  C23   C  CR16  0  -0.313   3.3940  -1.4331  -1.7003
 F72  O27   O  OH1   0  -0.631   7.0089  -2.2144   0.1458
 F72  C11   C  CH2   0  -0.425  -5.9555   3.7414   0.2217
 F72  N11   N  N     0  -0.589  -2.8488   0.5462   0.1156
 F72  C12   C  CH2   0  -0.283  -3.7663   0.7688  -1.0042
 F72  C13   C  CH1   0  -0.222  -5.0202   1.5545  -0.6363
 F72  C14   C  CH2   0  -0.422  -5.9124   1.6853  -1.8711
 F72  C15   C  CH2   0  -0.430  -4.6941   2.9324  -0.0636
 F72  C17   C  CH1   0   0.035  -0.4675   0.9549  -0.5688
 F72  C18   C  CH2   0  -0.430  -6.8316   3.8682  -1.0191
 F72  O18   O  OH1   0  -0.654  -0.6429   1.1683  -1.9492
 F72  C19   C  CH1   0  -0.088   0.8416   1.5585  -0.0349
 F72  C20   C  CH2   0  -0.431  -7.1735   2.4944  -1.5847
 F72  N20   N  NH1   0  -0.647   1.9568   0.7924  -0.5385
 F72  C32   C  CH2   0  -0.570   1.0099   3.0494  -0.3557
 F72  C33   C  CR16  0  -0.301   3.4555   3.6504  -0.2943
 F72  C34   C  CR16  0  -0.241   4.5757   4.1393   0.3648
 F72  C35   C  CR16  0  -0.272   4.4676   4.6189   1.6632
 F72  C36   C  CR16  0  -0.241   3.2309   4.6082   2.2956
 F72  C37   C  CR16  0  -0.305   2.1151   4.1153   1.6335
 F72  C38   C  CR6   0   0.163   2.2127   3.6285   0.3322
 F72  C1    C  CR15  0  -0.201   2.2725  -4.1739   0.0295
 F72  N1    N  N     0  -0.372   1.3419  -4.2371  -0.8558
 F72  S1    S  S2    0   0.258   1.9485  -3.2226   1.4374
 F72  C2    C  CR56  0   0.348   0.2580  -3.4946  -0.4637
 F72  C3    C  CR56  0  -0.227   0.3952  -2.8554   0.7804
 F72  C4    C  CR16  0  -0.271  -0.6118  -2.0565   1.3099
 F72  C5    C  CR6   0  -0.222  -1.7602  -1.9080   0.5542
 F72  C6    C  CR16  0  -0.230  -1.9277  -2.5484  -0.6821
 F72  C7    C  CR16  0  -0.289  -0.9241  -3.3398  -1.1925
 F72  S8    S  S     0   1.387  -3.0151  -0.7667   1.0814
 F72  O9    O  OS    0  -0.647  -4.3101  -1.3564   0.7831
 F72  O10   O  OS    0  -0.648  -2.6935  -0.3878   2.4488
 F72  H27   H  HCR6  0   0.264   5.1842  -0.6791   1.0821
 F72  H25   H  HCR6  0   0.276   6.2042  -3.2687  -2.1770
 F72  H24   H  HCR6  0   0.266   4.0360  -2.7878  -3.2288
 F72  H23   H  HCR6  0   0.250   2.4339  -1.2616  -2.1687
 F72  HO27  H  HOH1  0   0.476   7.5508  -2.8299  -0.3601
 F72  H11   H  HCH2  0   0.209  -6.5255   3.2489   1.0173
 F72  H11A  H  HCH2  0   0.227  -5.6854   4.7299   0.6011
 F72  H12   H  HCH2  0   0.252  -3.2046   1.3065  -1.7691
 F72  H12A  H  HCH2  0   0.259  -4.0467  -0.1828  -1.4590
 F72  H13   H  HCH1  0   0.221  -5.5736   0.9880   0.1225
 F72  H14   H  HCH2  0   0.208  -5.3451   2.1745  -2.6724
 F72  H14A  H  HCH2  0   0.228  -6.1801   0.6919  -2.2428
 F72  H15   H  HCH2  0   0.204  -4.0667   3.4795  -0.7798
 F72  H15A  H  HCH2  0   0.235  -4.1096   2.8336   0.8551
 F72  H16   H  HCH2  0   0.275  -1.9649   2.4134   0.0396
 F72  H16A  H  HCH2  0   0.277  -1.3844   1.4044   1.3274
 F72  H17   H  HCH1  0   0.253  -0.3569  -0.1246  -0.4660
 F72  H18   H  HCH2  0   0.226  -7.7444   4.4212  -0.7841
 F72  H18A  H  HCH2  0   0.208  -6.2996   4.4503  -1.7799
 F72  HO18  H  HOH1  0   0.452  -0.8172   2.1022  -2.1099
 F72  H19   H  HCH1  0   0.272   0.8434   1.4345   1.0495
 F72  H20   H  HCH2  0   0.227  -7.7667   2.5933  -2.4969
 F72  H20A  H  HCH2  0   0.210  -7.7970   1.9514  -0.8658
 F72  HN20  H  HNH1  0   0.398   2.0885   0.7727  -1.5377
 F72  H32   H  HCH2  0   0.258   1.1026   3.1866  -1.4364
 F72  H32A  H  HCH2  0   0.268   0.1109   3.5876  -0.0420
 F72  H33   H  HCR6  0   0.242   3.5511   3.2875  -1.3107
 F72  H34   H  HCR6  0   0.251   5.5341   4.1471  -0.1387
 F72  H35   H  HCR6  0   0.252   5.3398   5.0024   2.1766
 F72  H36   H  HCR6  0   0.252   3.1327   4.9873   3.3050
 F72  H37   H  HCR6  0   0.244   1.1536   4.1151   2.1350
 F72  H4    H  HCR6  0   0.302  -0.4890  -1.5613   2.2632
 F72  H6    H  HCR6  0   0.286  -2.8417  -2.4252  -1.2477
 F72  H7    H  HCR6  0   0.282  -1.0418  -3.8363  -2.1460
 F72  C16   C  CH2   0  -0.358  -1.6692   1.3881   0.2745
 F72  H1    H  HCR5  0   0.307   3.2270  -4.6731  -0.0703

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
 F72  C1   N1    aromatic  1.286  0.020  1.286
 F72  C1   S1    aromatic  1.730  0.020  1.730
 F72  N1   C2    aromatic  1.371  0.020  1.371
 F72  S1   C3    aromatic  1.726  0.020  1.726
 F72  C2   C3    aromatic  1.405  0.020  1.405
 F72  C2   C7    aromatic  1.397  0.020  1.397
 F72  C3   C4    aromatic  1.390  0.020  1.390
 F72  C4   C5    aromatic  1.383  0.020  1.383
 F72  C5   C6    aromatic  1.402  0.020  1.402
 F72  C5   S8    single    1.776  0.020  1.776
 F72  C6   C7    aromatic  1.376  0.020  1.376
 F72  S8   O9    double    1.454  0.020  1.454
 F72  S8   O10   double    1.455  0.020  1.455
 F72  S8   N11   single    1.638  0.020  1.638
 F72  C11  C15   single    1.525  0.020  1.525
 F72  C11  C18   single    1.524  0.020  1.524
 F72  N11  C12   single    1.465  0.020  1.465
 F72  N11  C16   single    1.458  0.020  1.458
 F72  C12  C13   single    1.525  0.020  1.525
 F72  C13  C14   single    1.529  0.020  1.529
 F72  C13  C15   single    1.527  0.020  1.527
 F72  C14  C20   single    1.525  0.020  1.525
 F72  C16  C17   single    1.531  0.020  1.531
 F72  C17  O18   single    1.408  0.020  1.408
 F72  C17  C19   single    1.537  0.020  1.537
 F72  C18  C20   single    1.524  0.020  1.524
 F72  C19  N20   single    1.444  0.020  1.444
 F72  C19  C32   single    1.534  0.020  1.534
 F72  N20  C21   single    1.346  0.020  1.346
 F72  C21  C22   single    1.495  0.020  1.495
 F72  C21  O22   double    1.222  0.020  1.222
 F72  C22  C23   aromatic  1.393  0.020  1.393
 F72  C22  C27   aromatic  1.389  0.020  1.389
 F72  C23  C24   aromatic  1.387  0.020  1.387
 F72  C24  C25   aromatic  1.385  0.020  1.385
 F72  C25  C26   aromatic  1.394  0.020  1.394
 F72  C26  C27   aromatic  1.390  0.020  1.390
 F72  C26  O27   single    1.347  0.020  1.347
 F72  C32  C38   single    1.502  0.020  1.502
 F72  C33  C34   aromatic  1.389  0.020  1.389
 F72  C33  C38   aromatic  1.392  0.020  1.392
 F72  C34  C35   aromatic  1.388  0.020  1.388
 F72  C35  C36   aromatic  1.389  0.020  1.389
 F72  C36  C37   aromatic  1.388  0.020  1.388
 F72  C37  C38   aromatic  1.393  0.020  1.393
 F72  C1   H1    single    0.930  0.020  1.080
 F72  C4   H4    single    0.930  0.020  1.080
 F72  C6   H6    single    0.930  0.020  1.080
 F72  C7   H7    single    0.930  0.020  1.080
 F72  C11  H11   single    0.970  0.020  1.090
 F72  C11  H11A  single    0.970  0.020  1.090
 F72  C12  H12   single    0.970  0.020  1.090
 F72  C12  H12A  single    0.970  0.020  1.090
 F72  C13  H13   single    0.970  0.020  1.090
 F72  C14  H14   single    0.970  0.020  1.090
 F72  C14  H14A  single    0.970  0.020  1.090
 F72  C15  H15   single    0.970  0.020  1.090
 F72  C15  H15A  single    0.970  0.020  1.090
 F72  C16  H16   single    0.970  0.020  1.090
 F72  C16  H16A  single    0.970  0.020  1.090
 F72  C17  H17   single    0.970  0.020  1.090
 F72  C18  H18   single    0.970  0.020  1.090
 F72  C18  H18A  single    0.970  0.020  1.090
 F72  O18  HO18  single    0.850  0.020  0.980
 F72  C19  H19   single    0.970  0.020  1.090
 F72  C20  H20   single    0.970  0.020  1.090
 F72  C20  H20A  single    0.970  0.020  1.090
 F72  N20  HN20  single    0.860  0.020  1.020
 F72  C23  H23   single    0.930  0.020  1.080
 F72  C24  H24   single    0.930  0.020  1.080
 F72  C25  H25   single    0.930  0.020  1.080
 F72  C27  H27   single    0.930  0.020  1.080
 F72  O27  HO27  single    0.850  0.020  0.980
 F72  C32  H32   single    0.970  0.020  1.090
 F72  C32  H32A  single    0.970  0.020  1.090
 F72  C33  H33   single    0.930  0.020  1.080
 F72  C34  H34   single    0.930  0.020  1.080
 F72  C35  H35   single    0.930  0.020  1.080
 F72  C36  H36   single    0.930  0.020  1.080
 F72  C37  H37   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
 F72  N20   C21  C22  115.46  3.000
 F72  C22   C21  O22  121.12  3.000
 F72  N20   C21  O22  123.42  3.000
 F72  C23   C22  C27  120.16  3.000
 F72  C27   C22  C21  117.85  3.000
 F72  C23   C22  C21  121.89  3.000
 F72  H27   C27  C26  119.59  3.000
 F72  H27   C27  C22  120.24  3.000
 F72  C26   C27  C22  120.17  3.000
 F72  O27   C26  C25  122.63  3.000
 F72  O27   C26  C27  117.63  3.000
 F72  C25   C26  C27  119.73  3.000
 F72  H25   C25  C24  119.96  3.000
 F72  H25   C25  C26  120.32  3.000
 F72  C24   C25  C26  119.72  3.000
 F72  H24   C24  C23  119.78  3.000
 F72  H24   C24  C25  119.37  3.000
 F72  C23   C24  C25  120.85  3.000
 F72  H23   C23  C24  119.29  3.000
 F72  H23   C23  C22  121.30  3.000
 F72  C24   C23  C22  119.35  3.000
 F72  HO27  O27  C26  110.53  3.000
 F72  H11A  C11  H11  106.45  3.000
 F72  H11A  C11  C18  110.45  3.000
 F72  H11   C11  C18  109.24  3.000
 F72  H11A  C11  C15  109.89  3.000
 F72  H11   C11  C15  109.13  3.000
 F72  C18   C11  C15  111.54  3.000
 F72  S8    N11  C16  118.72  3.000
 F72  C16   N11  C12  120.16  3.000
 F72  S8    N11  C12  120.59  3.000
 F72  H12A  C12  H12  105.66  3.000
 F72  H12A  C12  C13  109.79  3.000
 F72  H12   C12  C13  109.79  3.000
 F72  H12A  C12  N11  110.31  3.000
 F72  H12   C12  N11  106.77  3.000
 F72  C13   C12  N11  114.14  3.000
 F72  H13   C13  C15  108.31  3.000
 F72  H13   C13  C14  107.97  3.000
 F72  C15   C13  C14  110.50  3.000
 F72  H13   C13  C12  108.40  3.000
 F72  C15   C13  C12  112.32  3.000
 F72  C14   C13  C12  109.21  3.000
 F72  H14A  C14  H14  106.46  3.000
 F72  H14A  C14  C20  110.07  3.000
 F72  H14   C14  C20  109.16  3.000
 F72  H14A  C14  C13  109.85  3.000
 F72  H14   C14  C13  109.05  3.000
 F72  C20   C14  C13  112.09  3.000
 F72  H15A  C15  H15  106.72  3.000
 F72  H15A  C15  C13  110.35  3.000
 F72  H15   C15  C13  109.07  3.000
 F72  H15A  C15  C11  109.44  3.000
 F72  H15   C15  C11  109.28  3.000
 F72  C13   C15  C11  111.84  3.000
 F72  H17   C17  C19  105.65  3.000
 F72  H17   C17  O18  104.79  3.000
 F72  C19   C17  O18  112.77  3.000
 F72  H17   C17  C16  107.94  3.000
 F72  C19   C17  C16  111.48  3.000
 F72  O18   C17  C16  113.55  3.000
 F72  H18A  C18  H18  106.62  3.000
 F72  H18A  C18  C20  109.27  3.000
 F72  H18   C18  C20  110.39  3.000
 F72  H18A  C18  C11  109.29  3.000
 F72  H18   C18  C11  110.31  3.000
 F72  C20   C18  C11  110.85  3.000
 F72  HO18  O18  C17  109.45  3.000
 F72  H19   C19  C32  108.54  3.000
 F72  H19   C19  N20  106.56  3.000
 F72  C32   C19  N20  110.97  3.000
 F72  H19   C19  C17  107.57  3.000
 F72  C32   C19  C17  113.73  3.000
 F72  N20   C19  C17  109.17  3.000
 F72  H20A  C20  H20  106.48  3.000
 F72  H20A  C20  C18  109.32  3.000
 F72  H20   C20  C18  110.48  3.000
 F72  H20A  C20  C14  109.32  3.000
 F72  H20   C20  C14  109.88  3.000
 F72  C18   C20  C14  111.24  3.000
 F72  HN20  N20  C19  117.19  3.000
 F72  HN20  N20  C21  119.05  3.000
 F72  C19   N20  C21  123.64  3.000
 F72  H32A  C32  H32  106.95  3.000
 F72  H32A  C32  C38  109.70  3.000
 F72  H32   C32  C38  109.66  3.000
 F72  H32A  C32  C19  109.15  3.000
 F72  H32   C32  C19  109.75  3.000
 F72  C38   C32  C19  111.52  3.000
 F72  H33   C33  C38  119.72  3.000
 F72  H33   C33  C34  119.48  3.000
 F72  C38   C33  C34  120.81  3.000
 F72  H34   C34  C35  120.09  3.000
 F72  H34   C34  C33  119.73  3.000
 F72  C35   C34  C33  120.18  3.000
 F72  H35   C35  C36  120.28  3.000
 F72  H35   C35  C34  120.22  3.000
 F72  C36   C35  C34  119.50  3.000
 F72  H36   C36  C37  119.75  3.000
 F72  H36   C36  C35  120.17  3.000
 F72  C37   C36  C35  120.08  3.000
 F72  H37   C37  C38  119.61  3.000
 F72  H37   C37  C36  119.49  3.000
 F72  C38   C37  C36  120.90  3.000
 F72  C37   C38  C33  118.53  3.000
 F72  C37   C38  C32  120.44  3.000
 F72  C33   C38  C32  121.00  3.000
 F72  H1    C1   S1   119.62  3.000
 F72  H1    C1   N1   123.52  3.000
 F72  S1    C1   N1   116.86  3.000
 F72  C2    N1   C1   110.40  3.000
 F72  C3    S1   C1    88.61  3.000
 F72  C7    C2   C3   119.60  3.000
 F72  C7    C2   N1   125.43  3.000
 F72  C3    C2   N1   114.97  3.000
 F72  C4    C3   C2   121.86  3.000
 F72  C4    C3   S1   128.98  3.000
 F72  C2    C3   S1   109.15  3.000
 F72  H4    C4   C5   121.80  3.000
 F72  H4    C4   C3   121.11  3.000
 F72  C5    C4   C3   117.07  3.000
 F72  S8    C5   C6   118.08  3.000
 F72  S8    C5   C4   119.57  3.000
 F72  C6    C5   C4   122.14  3.000
 F72  H6    C6   C7   119.19  3.000
 F72  H6    C6   C5   120.65  3.000
 F72  C7    C6   C5   120.16  3.000
 F72  H7    C7   C6   120.77  3.000
 F72  H7    C7   C2   120.07  3.000
 F72  C6    C7   C2   119.16  3.000
 F72  O10   S8   O9   119.69  3.000
 F72  O10   S8   C5   106.87  3.000
 F72  O9    S8   C5   107.92  3.000
 F72  O10   S8   N11  108.84  3.000
 F72  O9    S8   N11  107.13  3.000
 F72  C5    S8   N11  105.56  3.000
 F72  H16A  C16  H16  105.32  3.000
 F72  H16A  C16  C17  109.33  3.000
 F72  H16   C16  C17  111.08  3.000
 F72  H16A  C16  N11  108.97  3.000
 F72  H16   C16  N11  107.43  3.000
 F72  C17   C16  N11  114.31  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
 F72  CONST_01  C25   C24  C23  C22    0.00   0.0  0
 F72  CONST_02  C25   C26  C27  C22    0.00   0.0  0
 F72  CONST_03  C24   C23  C22  C27    0.00   0.0  0
 F72  CONST_04  C24   C25  C26  C27    0.00   0.0  0
 F72  CONST_05  C23   C24  C25  C26    0.00   0.0  0
 F72  CONST_06  C23   C22  C27  C26    0.00   0.0  0
 F72  CONST_07  C36   C35  C34  C33    0.00   0.0  0
 F72  CONST_08  C36   C37  C38  C33    0.00   0.0  0
 F72  CONST_09  C37   C38  C33  C34    0.00   0.0  0
 F72  CONST_10  C37   C36  C35  C34    0.00   0.0  0
 F72  CONST_11  C38   C33  C34  C35    0.00   0.0  0
 F72  CONST_12  C38   C37  C36  C35    0.00   0.0  0
 F72  CONST_13  C3    C2   N1   C1     0.00   0.0  0
 F72  CONST_14  C7    C2   N1   C1   180.00   0.0  0
 F72  CONST_15  C2    C3   S1   C1     0.00   0.0  0
 F72  CONST_16  C4    C3   S1   C1   180.00   0.0  0
 F72  CONST_17  C3    S1   C1   N1     0.00   0.0  0
 F72  CONST_18  S1    C3   C2   N1     0.00   0.0  0
 F72  CONST_19  C4    C3   C2   N1   180.00   0.0  0
 F72  CONST_20  C6    C7   C2   N1   180.00   0.0  0
 F72  CONST_21  C2    N1   C1   S1     0.00   0.0  0
 F72  CONST_22  C7    C2   C3   S1   180.00   0.0  0
 F72  CONST_23  C5    C4   C3   S1   180.00   0.0  0
 F72  CONST_24  C5    C4   C3   C2     0.00   0.0  0
 F72  CONST_25  C5    C6   C7   C2     0.00   0.0  0
 F72  CONST_26  C6    C7   C2   C3     0.00   0.0  0
 F72  CONST_27  C6    C5   C4   C3     0.00   0.0  0
 F72  CONST_28  C7    C2   C3   C4     0.00   0.0  0
 F72  CONST_29  C7    C6   C5   C4     0.00   0.0  0
 F72  CONST_30  C24   C23  C22  C21  180.00   0.0  0
 F72  CONST_31  C26   C27  C22  C21  180.00   0.0  0
 F72  CONST_32  O27   C26  C27  C22  180.00   0.0  0
 F72  CONST_33  O27   C26  C25  C24  180.00   0.0  0
 F72  CONST_34  C34   C33  C38  C32  180.00   0.0  0
 F72  CONST_35  C36   C37  C38  C32  180.00   0.0  0
 F72  CONST_36  S8    C5   C4   C3   180.00   0.0  0
 F72  CONST_37  S8    C5   C6   C7   180.00   0.0  0
 F72  CONST_38  H24   C24  C23  C22  180.00   0.0  0
 F72  CONST_39  H23   C23  C22  C27  180.00   0.0  0
 F72  CONST_40  H25   C25  C26  C27  180.00   0.0  0
 F72  CONST_41  H27   C27  C26  C25  180.00   0.0  0
 F72  CONST_42  H35   C35  C34  C33  180.00   0.0  0
 F72  CONST_43  H37   C37  C38  C33  180.00   0.0  0
 F72  CONST_44  H36   C36  C35  C34  180.00   0.0  0
 F72  CONST_45  H33   C33  C34  C35  180.00   0.0  0
 F72  CONST_46  H34   C34  C35  C36  180.00   0.0  0
 F72  CONST_47  H7    C7   C2   N1     0.00   0.0  0
 F72  CONST_48  H4    C4   C3   S1     0.00   0.0  0
 F72  CONST_49  H1    C1   N1   C2   180.00   0.0  0
 F72  CONST_50  H6    C6   C7   C2   180.00   0.0  0
 F72  CONST_51  C19   N20  C21  C22  180.00   0.0  0
 F72  CONST_52  HN20  N20  C21  C22    0.00   0.0  0
 F72  CONST_53  C19   N20  C21  O22    0.00   0.0  0
 F72  Var_01    C14   C20  C18  C11  -55.34  30.0  1
 F72  Var_02    C18   C20  C14  C13   55.46  30.0  1
 F72  Var_03    C18   C11  C15  C13  -55.46  30.0  1
 F72  Var_04    C20   C18  C11  C15   55.49  30.0  1
 F72  Var_05    C23   C22  C21  O22  146.02  30.0  2
 F72  Var_06    C4    C5   S8   N11  103.22  30.0  3
 F72  Var_07    C33   C38  C32  C19   91.33  30.0  2
 F72  Var_08    C5    S8   N11  C12  102.31  30.0  2
 F72  Var_09    S8    N11  C12  C13   88.48  30.0  2
 F72  Var_10    C17   C16  N11  C12  -83.20  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
 F72  chir_01  C13  C12  C14  C15  positiv
 F72  chir_02  C17  O18  C19  C16  negativ
 F72  chir_03  C19  N20  C32  C17  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
 F72  plan-1  C21   0.020
 F72  plan-1  C22   0.020
 F72  plan-1  C27   0.020
 F72  plan-1  C26   0.020
 F72  plan-1  C25   0.020
 F72  plan-1  C24   0.020
 F72  plan-1  C23   0.020
 F72  plan-1  O27   0.020
 F72  plan-1  H27   0.020
 F72  plan-1  H25   0.020
 F72  plan-1  H24   0.020
 F72  plan-1  H23   0.020
 F72  plan-2  C32   0.020
 F72  plan-2  C33   0.020
 F72  plan-2  C34   0.020
 F72  plan-2  C35   0.020
 F72  plan-2  C36   0.020
 F72  plan-2  C37   0.020
 F72  plan-2  C38   0.020
 F72  plan-2  H33   0.020
 F72  plan-2  H34   0.020
 F72  plan-2  H35   0.020
 F72  plan-2  H36   0.020
 F72  plan-2  H37   0.020
 F72  plan-3  C1    0.020
 F72  plan-3  N1    0.020
 F72  plan-3  S1    0.020
 F72  plan-3  C2    0.020
 F72  plan-3  C3    0.020
 F72  plan-3  C4    0.020
 F72  plan-3  C5    0.020
 F72  plan-3  C6    0.020
 F72  plan-3  C7    0.020
 F72  plan-3  S8    0.020
 F72  plan-3  H4    0.020
 F72  plan-3  H6    0.020
 F72  plan-3  H7    0.020
 F72  plan-3  H1    0.020
 F72  plan-4  C21   0.020
 F72  plan-4  O22   0.020
 F72  plan-4  C22   0.020
 F72  plan-4  C19   0.020
 F72  plan-4  N20   0.020
 F72  plan-4  HN20  0.020

