# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:22:22 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(F)(F)F
#
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
 D78  D78  (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide  ligand  82  46  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D78
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
 D78  O9    O  OS    0  -0.655  -4.9576  -2.7730   1.4925
 D78  S8    S  S     0   1.387  -3.8927  -1.7822   1.4438
 D78  O10   O  OS    0  -0.656  -3.2658  -1.3554   2.6871
 D78  C5    C  CR6   0  -0.241  -2.6096  -2.4204   0.4084
 D78  C4    C  CR16  0  -0.227  -1.3018  -2.5165   0.8703
 D78  C3    C  CR16  0  -0.332  -0.3118  -2.9826   0.0278
 D78  C2    C  CR6   0   0.398  -0.6176  -3.3531  -1.2853
 D78  O19   O  O2    0  -0.461   0.4045  -3.7831  -2.0338
 D78  C18   C  CH3   0  -0.443   0.1656  -4.1421  -3.3838
 D78  C7    C  CR16  0  -0.368  -1.9349  -3.2580  -1.7402
 D78  C6    C  CR16  0  -0.185  -2.9231  -2.7942  -0.8906
 D78  N11   N  N     0  -0.590  -4.4872  -0.4601   0.6817
 D78  C12   C  CH2   0  -0.274  -5.7455  -0.4976  -0.0596
 D78  C13   C  CH1   0  -0.245  -6.8735   0.2785   0.6187
 D78  C14   C  CH3   0  -0.655  -8.0932   0.2681  -0.2968
 D78  C15   C  CH3   0  -0.651  -7.2085  -0.2720   1.9982
 D78  C16   C  CH2   0  -0.345  -3.6875   0.7560   0.6420
 D78  C17   C  CH1   0   0.027  -2.6069   0.7657  -0.4384
 D78  O18   O  OH1   0  -0.651  -3.1189   0.5727  -1.7344
 D78  C19   C  CH1   0  -0.086  -1.7190   2.0153  -0.3395
 D78  C32   C  CH2   0  -0.559  -2.4469   3.3327  -0.6443
 D78  C38   C  CR6   0   0.158  -1.5243   4.5104  -0.5123
 D78  C33   C  CR16  0  -0.306  -0.8512   5.0211  -1.6185
 D78  C34   C  CR16  0  -0.240   0.0434   6.0743  -1.4820
 D78  C35   C  CR16  0  -0.272   0.2745   6.6352  -0.2333
 D78  C36   C  CR16  0  -0.241  -0.3950   6.1359   0.8768
 D78  C37   C  CR16  0  -0.295  -1.2843   5.0803   0.7355
 D78  N20   N  NH1   0  -0.634  -0.5868   1.8406  -1.2226
 D78  C21   C  C     0   0.552   0.6905   1.9323  -0.8346
 D78  O22   O  O     0  -0.461   1.0719   2.2217   0.2839
 D78  C29   C  CR15  0  -0.147   1.6907   1.5317  -1.9175
 D78  O28   O  O     0  -0.450   2.9361   2.1397  -1.6338
 D78  C26   C  CR5   0   0.706   3.7049   1.2967  -0.9276
 D78  O27   O  O     0  -0.456   4.7416   1.6412  -0.4279
 D78  C25   C  CH2   0  -0.328   1.9880   0.0335  -1.8253
 D78  N24   N  NR5   0  -0.616   3.1256   0.0595  -0.9279
 D78  C43   C  CR6   0   0.411   3.6593  -1.0945  -0.3479
 D78  C44   C  CR16  0  -0.325   3.3172  -2.3374  -0.8794
 D78  C45   C  CR16  0  -0.229   3.7919  -3.5009  -0.2999
 D78  C40   C  CR16  0  -0.302   4.6220  -3.4537   0.8088
 D78  C42   C  CR16  0  -0.334   4.4803  -1.0382   0.7762
 D78  C41   C  CR6   0  -0.177   4.9570  -2.2153   1.3381
 D78  C46   C  CT    0   1.052   5.8723  -2.1117   2.5194
 D78  F1    F  F     0  -0.302   6.0155  -3.2741   3.1613
 D78  F2    F  F     0  -0.314   7.1007  -1.7146   2.1536
 D78  F3    F  F     0  -0.310   5.4355  -1.2187   3.4173
 D78  H4    H  HCR6  0   0.283  -1.0455  -2.2194   1.8776
 D78  H3    H  HCR6  0   0.278   0.7081  -3.0651   0.3823
 D78  H18   H  HCH3  0   0.238  -0.5280  -4.9820  -3.4635
 D78  H18A  H  HCH3  0   0.235  -0.2229  -3.3017  -3.9634
 D78  H18B  H  HCH3  0   0.266   1.1263  -4.4388  -3.7953
 D78  H7    H  HCR6  0   0.294  -2.2073  -3.5395  -2.7474
 D78  H6    H  HCR6  0   0.280  -3.9364  -2.7196  -1.2638
 D78  H12   H  HCH2  0   0.248  -5.5683  -0.0964  -1.0588
 D78  H12A  H  HCH2  0   0.258  -6.0549  -1.5329  -0.1995
 D78  H13   H  HCH1  0   0.225  -6.5543   1.3207   0.7343
 D78  H14   H  HCH3  0   0.218  -8.4572  -0.7499  -0.4547
 D78  H14A  H  HCH3  0   0.234  -8.9110   0.8474   0.1328
 D78  H14B  H  HCH3  0   0.228  -7.8635   0.6945  -1.2751
 D78  H15   H  HCH3  0   0.224  -6.3485  -0.2415   2.6675
 D78  H15A  H  HCH3  0   0.228  -8.0036   0.3148   2.4603
 D78  H15B  H  HCH3  0   0.217  -7.5502  -1.3072   1.9374
 D78  H16   H  HCH2  0   0.269  -4.3858   1.5833   0.4961
 D78  H16A  H  HCH2  0   0.280  -3.2254   0.9341   1.6142
 D78  H17   H  HCH1  0   0.257  -1.9392  -0.0824  -0.2718
 D78  HO18  H  HOH1  0   0.451  -3.7591   1.2638  -1.9357
 D78  H19   H  HCH1  0   0.277  -1.3278   2.0620   0.6785
 D78  H32   H  HCH2  0   0.252  -2.8664   3.3038  -1.6539
 D78  H32A  H  HCH2  0   0.269  -3.2858   3.4426   0.0465
 D78  H33   H  HCR6  0   0.244  -1.0306   4.5961  -2.5991
 D78  H34   H  HCR6  0   0.252   0.5588   6.4585  -2.3530
 D78  H35   H  HCR6  0   0.252   0.9686   7.4588  -0.1269
 D78  H36   H  HCR6  0   0.251  -0.2256   6.5698   1.8541
 D78  H37   H  HCR6  0   0.244  -1.8009   4.6941   1.6071
 D78  HN20  H  HNH1  0   0.404  -0.7894   1.6186  -2.1864
 D78  H29   H  HCR5  0   0.318   1.3662   1.8279  -2.9145
 D78  H25   H  HCH2  0   0.276   1.1560  -0.5373  -1.4102
 D78  H25A  H  HCH2  0   0.296   2.2459  -0.3858  -2.8009
 D78  H44   H  HCR6  0   0.286   2.6719  -2.4133  -1.7431
 D78  H45   H  HCR6  0   0.274   3.5128  -4.4562  -0.7228
 D78  H40   H  HCR6  0   0.275   4.9863  -4.3728   1.2448
 D78  H42   H  HCR6  0   0.292   4.7319  -0.0866   1.2188

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
 D78  O9   S8    double    1.455  0.020  1.455
 D78  S8   O10   double    1.456  0.020  1.456
 D78  S8   C5    single    1.768  0.020  1.768
 D78  S8   N11   single    1.638  0.020  1.638
 D78  C5   C4    aromatic  1.390  0.020  1.390
 D78  C5   C6    aromatic  1.388  0.020  1.388
 D78  C4   C3    aromatic  1.381  0.020  1.381
 D78  C3   C2    aromatic  1.398  0.020  1.398
 D78  C2   O19   single    1.338  0.020  1.338
 D78  C2   C7    aromatic  1.397  0.020  1.397
 D78  O19  C18   single    1.417  0.020  1.417
 D78  C7   C6    aromatic  1.383  0.020  1.383
 D78  N11  C12   single    1.461  0.020  1.461
 D78  N11  C16   single    1.456  0.020  1.456
 D78  C12  C13   single    1.528  0.020  1.528
 D78  C13  C14   single    1.525  0.020  1.525
 D78  C13  C15   single    1.523  0.020  1.523
 D78  C16  C17   single    1.528  0.020  1.528
 D78  C17  O18   single    1.407  0.020  1.407
 D78  C17  C19   single    1.536  0.020  1.536
 D78  C19  C32   single    1.536  0.020  1.536
 D78  C19  N20   single    1.446  0.020  1.446
 D78  C32  C38   single    1.502  0.020  1.502
 D78  C38  C33   aromatic  1.392  0.020  1.392
 D78  C38  C37   aromatic  1.393  0.020  1.393
 D78  C33  C34   aromatic  1.389  0.020  1.389
 D78  C34  C35   aromatic  1.388  0.020  1.388
 D78  C35  C36   aromatic  1.389  0.020  1.389
 D78  C36  C37   aromatic  1.387  0.020  1.387
 D78  N20  C21   single    1.338  0.020  1.338
 D78  C21  O22   double    1.217  0.020  1.217
 D78  C21  C29   single    1.528  0.020  1.528
 D78  C29  O28   single    1.415  0.020  1.415
 D78  C29  C25   single    1.530  0.020  1.530
 D78  O28  C26   single    1.342  0.020  1.342
 D78  C26  O27   double    1.201  0.020  1.201
 D78  C26  N24   single    1.366  0.020  1.366
 D78  C25  N24   single    1.449  0.020  1.449
 D78  N24  C43   single    1.397  0.020  1.397
 D78  C43  C44   aromatic  1.394  0.020  1.394
 D78  C43  C42   aromatic  1.393  0.020  1.393
 D78  C44  C45   aromatic  1.384  0.020  1.384
 D78  C45  C40   aromatic  1.386  0.020  1.386
 D78  C40  C41   aromatic  1.388  0.020  1.388
 D78  C42  C41   aromatic  1.389  0.020  1.389
 D78  C41  C46   single    1.498  0.020  1.498
 D78  C46  F1    single    1.336  0.020  1.336
 D78  C46  F2    single    1.342  0.020  1.342
 D78  C46  F3    single    1.340  0.020  1.340
 D78  C4   H4    single    0.930  0.020  1.080
 D78  C3   H3    single    0.930  0.020  1.080
 D78  C18  H18   single    0.970  0.020  1.090
 D78  C18  H18A  single    0.970  0.020  1.090
 D78  C18  H18B  single    0.970  0.020  1.090
 D78  C7   H7    single    0.930  0.020  1.080
 D78  C6   H6    single    0.930  0.020  1.080
 D78  C12  H12   single    0.970  0.020  1.090
 D78  C12  H12A  single    0.970  0.020  1.090
 D78  C13  H13   single    0.970  0.020  1.090
 D78  C14  H14   single    0.970  0.020  1.090
 D78  C14  H14A  single    0.970  0.020  1.090
 D78  C14  H14B  single    0.970  0.020  1.090
 D78  C15  H15   single    0.970  0.020  1.090
 D78  C15  H15A  single    0.970  0.020  1.090
 D78  C15  H15B  single    0.970  0.020  1.090
 D78  C16  H16   single    0.970  0.020  1.090
 D78  C16  H16A  single    0.970  0.020  1.090
 D78  C17  H17   single    0.970  0.020  1.090
 D78  O18  HO18  single    0.850  0.020  0.980
 D78  C19  H19   single    0.970  0.020  1.090
 D78  C32  H32   single    0.970  0.020  1.090
 D78  C32  H32A  single    0.970  0.020  1.090
 D78  C33  H33   single    0.930  0.020  1.080
 D78  C34  H34   single    0.930  0.020  1.080
 D78  C35  H35   single    0.930  0.020  1.080
 D78  C36  H36   single    0.930  0.020  1.080
 D78  C37  H37   single    0.930  0.020  1.080
 D78  N20  HN20  single    0.860  0.020  1.020
 D78  C29  H29   single    0.970  0.020  1.090
 D78  C25  H25   single    0.970  0.020  1.090
 D78  C25  H25A  single    0.970  0.020  1.090
 D78  C44  H44   single    0.930  0.020  1.080
 D78  C45  H45   single    0.930  0.020  1.080
 D78  C40  H40   single    0.930  0.020  1.080
 D78  C42  H42   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
 D78  N11   S8   C5    106.40  3.000
 D78  N11   S8   O10   108.48  3.000
 D78  C5    S8   O10   107.06  3.000
 D78  N11   S8   O9    107.43  3.000
 D78  C5    S8   O9    107.75  3.000
 D78  O10   S8   O9    119.08  3.000
 D78  C6    C5   C4    120.32  3.000
 D78  C6    C5   S8    118.79  3.000
 D78  C4    C5   S8    120.86  3.000
 D78  H4    C4   C3    119.42  3.000
 D78  H4    C4   C5    120.91  3.000
 D78  C3    C4   C5    119.67  3.000
 D78  H3    C3   C2    119.55  3.000
 D78  H3    C3   C4    120.07  3.000
 D78  C2    C3   C4    120.37  3.000
 D78  C7    C2   O19   124.07  3.000
 D78  C7    C2   C3    119.60  3.000
 D78  O19   C2   C3    116.33  3.000
 D78  C18   O19  C2    119.05  3.000
 D78  H18B  C18  H18A  108.88  3.000
 D78  H18B  C18  H18   108.90  3.000
 D78  H18A  C18  H18   109.10  3.000
 D78  H18B  C18  O19   106.32  3.000
 D78  H18A  C18  O19   111.75  3.000
 D78  H18   C18  O19   111.79  3.000
 D78  H7    C7   C6    118.67  3.000
 D78  H7    C7   C2    121.56  3.000
 D78  C6    C7   C2    119.77  3.000
 D78  H6    C6   C7    118.69  3.000
 D78  H6    C6   C5    121.04  3.000
 D78  C7    C6   C5    120.26  3.000
 D78  C16   N11  C12   118.73  3.000
 D78  C16   N11  S8    119.18  3.000
 D78  C12   N11  S8    121.88  3.000
 D78  H12A  C12  H12   106.13  3.000
 D78  H12A  C12  C13   109.27  3.000
 D78  H12   C12  C13   109.85  3.000
 D78  H12A  C12  N11   109.52  3.000
 D78  H12   C12  N11   108.38  3.000
 D78  C13   C12  N11   113.43  3.000
 D78  H13   C13  C15   108.20  3.000
 D78  H13   C13  C14   107.62  3.000
 D78  C15   C13  C14   111.44  3.000
 D78  H13   C13  C12   108.35  3.000
 D78  C15   C13  C12   112.39  3.000
 D78  C14   C13  C12   108.69  3.000
 D78  H14B  C14  H14A  107.66  3.000
 D78  H14B  C14  H14   107.73  3.000
 D78  H14A  C14  H14   107.58  3.000
 D78  H14B  C14  C13   111.54  3.000
 D78  H14A  C14  C13   111.08  3.000
 D78  H14   C14  C13   111.07  3.000
 D78  H15B  C15  H15A  107.79  3.000
 D78  H15B  C15  H15   107.91  3.000
 D78  H15A  C15  H15   107.45  3.000
 D78  H15B  C15  C13   111.18  3.000
 D78  H15A  C15  C13   110.47  3.000
 D78  H15   C15  C13   111.87  3.000
 D78  H16A  C16  H16   105.43  3.000
 D78  H16A  C16  C17   109.23  3.000
 D78  H16   C16  C17   110.66  3.000
 D78  H16A  C16  N11   110.16  3.000
 D78  H16   C16  N11   106.57  3.000
 D78  C17   C16  N11   114.39  3.000
 D78  H17   C17  C19   105.57  3.000
 D78  H17   C17  O18   104.86  3.000
 D78  C19   C17  O18   112.41  3.000
 D78  H17   C17  C16   108.64  3.000
 D78  C19   C17  C16   111.62  3.000
 D78  O18   C17  C16   113.15  3.000
 D78  HO18  O18  C17   109.63  3.000
 D78  H19   C19  N20   107.10  3.000
 D78  H19   C19  C32   108.56  3.000
 D78  N20   C19  C32   110.70  3.000
 D78  H19   C19  C17   107.58  3.000
 D78  N20   C19  C17   108.35  3.000
 D78  C32   C19  C17   114.28  3.000
 D78  H32A  C32  H32   106.97  3.000
 D78  H32A  C32  C38   109.71  3.000
 D78  H32   C32  C38   109.73  3.000
 D78  H32A  C32  C19   108.96  3.000
 D78  H32   C32  C19   110.02  3.000
 D78  C38   C32  C19   111.35  3.000
 D78  C37   C38  C33   118.59  3.000
 D78  C37   C38  C32   120.37  3.000
 D78  C33   C38  C32   120.99  3.000
 D78  H33   C33  C34   119.54  3.000
 D78  H33   C33  C38   119.69  3.000
 D78  C34   C33  C38   120.77  3.000
 D78  H34   C34  C35   120.07  3.000
 D78  H34   C34  C33   119.79  3.000
 D78  C35   C34  C33   120.14  3.000
 D78  H35   C35  C36   120.26  3.000
 D78  H35   C35  C34   120.18  3.000
 D78  C36   C35  C34   119.56  3.000
 D78  H36   C36  C37   119.82  3.000
 D78  H36   C36  C35   120.12  3.000
 D78  C37   C36  C35   120.06  3.000
 D78  H37   C37  C36   119.63  3.000
 D78  H37   C37  C38   119.50  3.000
 D78  C36   C37  C38   120.87  3.000
 D78  HN20  N20  C21   118.91  3.000
 D78  HN20  N20  C19   116.89  3.000
 D78  C21   N20  C19   124.19  3.000
 D78  C29   C21  O22   120.59  3.000
 D78  C29   C21  N20   113.67  3.000
 D78  O22   C21  N20   125.60  3.000
 D78  H29   C29  C25   112.28  3.000
 D78  H29   C29  O28   109.20  3.000
 D78  C25   C29  O28   103.75  3.000
 D78  H29   C29  C21   112.48  3.000
 D78  C25   C29  C21   109.95  3.000
 D78  O28   C29  C21   108.76  3.000
 D78  C26   O28  C29   109.87  3.000
 D78  N24   C26  O27   128.74  3.000
 D78  N24   C26  O28   109.02  3.000
 D78  O27   C26  O28   122.22  3.000
 D78  H25A  C25  H25   108.60  3.000
 D78  H25A  C25  N24   111.99  3.000
 D78  H25   C25  N24   111.87  3.000
 D78  H25A  C25  C29   111.57  3.000
 D78  H25   C25  C29   112.77  3.000
 D78  N24   C25  C29    99.92  3.000
 D78  C43   N24  C25   122.82  3.000
 D78  C43   N24  C26   125.86  3.000
 D78  C25   N24  C26   110.44  3.000
 D78  C42   C43  C44   119.22  3.000
 D78  C42   C43  N24   121.77  3.000
 D78  C44   C43  N24   118.96  3.000
 D78  H44   C44  C45   118.72  3.000
 D78  H44   C44  C43   120.91  3.000
 D78  C45   C44  C43   120.37  3.000
 D78  H45   C45  C40   119.84  3.000
 D78  H45   C45  C44   119.37  3.000
 D78  C40   C45  C44   120.79  3.000
 D78  H40   C40  C41   121.58  3.000
 D78  H40   C40  C45   119.72  3.000
 D78  C41   C40  C45   118.70  3.000
 D78  H42   C42  C41   120.09  3.000
 D78  H42   C42  C43   120.26  3.000
 D78  C41   C42  C43   119.64  3.000
 D78  C46   C41  C42   118.05  3.000
 D78  C46   C41  C40   120.67  3.000
 D78  C42   C41  C40   121.27  3.000
 D78  F3    C46  F2    106.50  3.000
 D78  F3    C46  F1    107.04  3.000
 D78  F2    C46  F1    106.88  3.000
 D78  F3    C46  C41   112.06  3.000
 D78  F2    C46  C41   111.40  3.000
 D78  F1    C46  C41   112.60  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
 D78  CONST_01  C2    C3   C4   C5      0.00   0.0  0
 D78  CONST_02  C2    C7   C6   C5      0.00   0.0  0
 D78  CONST_03  C7    C6   C5   C4      0.00   0.0  0
 D78  CONST_04  C7    C2   C3   C4      0.00   0.0  0
 D78  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 D78  CONST_06  C6    C7   C2   C3      0.00   0.0  0
 D78  CONST_07  C35   C34  C33  C38     0.00   0.0  0
 D78  CONST_08  C35   C36  C37  C38     0.00   0.0  0
 D78  CONST_09  C36   C37  C38  C33     0.00   0.0  0
 D78  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 D78  CONST_11  C37   C38  C33  C34     0.00   0.0  0
 D78  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 D78  CONST_13  C40   C45  C44  C43     0.00   0.0  0
 D78  CONST_14  C40   C41  C42  C43     0.00   0.0  0
 D78  CONST_15  C41   C42  C43  C44     0.00   0.0  0
 D78  CONST_16  C41   C40  C45  C44     0.00   0.0  0
 D78  CONST_17  C42   C43  C44  C45     0.00   0.0  0
 D78  CONST_18  C42   C41  C40  C45     0.00   0.0  0
 D78  CONST_19  C45   C44  C43  N24   180.00   0.0  0
 D78  CONST_20  C41   C42  C43  N24   180.00   0.0  0
 D78  CONST_21  C3    C4   C5   S8    180.00   0.0  0
 D78  CONST_22  C7    C6   C5   S8    180.00   0.0  0
 D78  CONST_23  O19   C2   C3   C4    180.00   0.0  0
 D78  CONST_24  C6    C7   C2   O19   180.00   0.0  0
 D78  CONST_25  C34   C33  C38  C32   180.00   0.0  0
 D78  CONST_26  C36   C37  C38  C32   180.00   0.0  0
 D78  CONST_27  C46   C41  C42  C43   180.00   0.0  0
 D78  CONST_28  C46   C41  C40  C45   180.00   0.0  0
 D78  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 D78  CONST_30  H7    C7   C6   C5    180.00   0.0  0
 D78  CONST_31  H6    C6   C5   C4    180.00   0.0  0
 D78  CONST_32  H4    C4   C3   C2    180.00   0.0  0
 D78  CONST_33  H34   C34  C33  C38   180.00   0.0  0
 D78  CONST_34  H36   C36  C37  C38   180.00   0.0  0
 D78  CONST_35  H37   C37  C38  C33   180.00   0.0  0
 D78  CONST_36  H35   C35  C34  C33   180.00   0.0  0
 D78  CONST_37  H33   C33  C34  C35   180.00   0.0  0
 D78  CONST_38  H44   C44  C43  N24     0.00   0.0  0
 D78  CONST_39  H42   C42  C43  N24     0.00   0.0  0
 D78  CONST_40  H45   C45  C44  C43   180.00   0.0  0
 D78  CONST_41  H40   C40  C45  C44   180.00   0.0  0
 D78  CONST_42  C29   C21  N20  C19   180.00   0.0  0
 D78  CONST_43  HN20  N20  C21  C29     0.00   0.0  0
 D78  CONST_44  O22   C21  N20  C19     0.00   0.0  0
 D78  Var_01    N24   C26  O28  C29    10.78  30.0  1
 D78  Var_02    C26   N24  C25  C29   -20.52  30.0  1
 D78  Var_03    C25   N24  C26  O28     7.53  30.0  1
 D78  Var_04    C44   C43  N24  C26  -152.28  30.0  2
 D78  Var_05    C4    C5   S8   O9   -125.41  30.0  2
 D78  Var_06    C7    C2   O19  C18     1.46  30.0  2
 D78  Var_07    C33   C38  C32  C19    94.01  30.0  2
 D78  Var_08    F1    C46  C41  C40   -15.97  30.0  2
 D78  Var_09    C12   N11  S8   C5    102.01  30.0  3
 D78  Var_10    H18   C18  O19  C2    -62.29  30.0  3
 D78  Var_11    C13   C12  N11  S8    109.61  30.0  3
 D78  Var_12    C17   C16  N11  S8     81.03  30.0  3
 D78  Var_13    C14   C13  C12  N11   175.26  30.0  3
 D78  Var_14    H14   C14  C13  C12    62.61  30.0  3
 D78  Var_15    H15   C15  C13  C12    59.34  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
 D78  chir_01  C17  C16  O18  C19  negativ
 D78  chir_02  C19  N20  C32  C17  negativ
 D78  chir_03  C29  O28  C21  C25  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
 D78  plan-1  S8    0.020
 D78  plan-1  C5    0.020
 D78  plan-1  C4    0.020
 D78  plan-1  C3    0.020
 D78  plan-1  C2    0.020
 D78  plan-1  O19   0.020
 D78  plan-1  C7    0.020
 D78  plan-1  C6    0.020
 D78  plan-1  H4    0.020
 D78  plan-1  H3    0.020
 D78  plan-1  H7    0.020
 D78  plan-1  H6    0.020
 D78  plan-2  C32   0.020
 D78  plan-2  C38   0.020
 D78  plan-2  C33   0.020
 D78  plan-2  C34   0.020
 D78  plan-2  C35   0.020
 D78  plan-2  C36   0.020
 D78  plan-2  C37   0.020
 D78  plan-2  H33   0.020
 D78  plan-2  H34   0.020
 D78  plan-2  H35   0.020
 D78  plan-2  H36   0.020
 D78  plan-2  H37   0.020
 D78  plan-3  N24   0.020
 D78  plan-3  C43   0.020
 D78  plan-3  C44   0.020
 D78  plan-3  C45   0.020
 D78  plan-3  C40   0.020
 D78  plan-3  C42   0.020
 D78  plan-3  C41   0.020
 D78  plan-3  C46   0.020
 D78  plan-3  H44   0.020
 D78  plan-3  H45   0.020
 D78  plan-3  H40   0.020
 D78  plan-3  H42   0.020
 D78  plan-4  C19   0.020
 D78  plan-4  N20   0.020
 D78  plan-4  C21   0.020
 D78  plan-4  O22   0.020
 D78  plan-4  C29   0.020
 D78  plan-4  HN20  0.020
 D78  plan-5  C26   0.020
 D78  plan-5  C25   0.020
 D78  plan-5  N24   0.020
 D78  plan-5  C43   0.020
 D78  plan-6  O28   0.020
 D78  plan-6  C26   0.020
 D78  plan-6  O27   0.020
 D78  plan-6  N24   0.020

