# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 12:59:23 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 5-chloro-N-{(2S)-2-({[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl}thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(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
 7R9  7R9  5-chloro-N-{(2S)-2-({[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl}thiophene-2-carboxamide  ligand  74  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7R9
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
 7R9  C36   C   CR15  0  -0.180  -6.4317   1.1787  -0.4375
 7R9  C35   C   CR15  0  -0.121  -7.6245   0.4214  -0.4902
 7R9  C34   C   CR5   0  -0.239  -7.5530  -0.6785   0.3083
 7R9  CL    CL  CL    0  -0.059  -8.7577  -1.8611   0.5345
 7R9  S33   S   S2    0   0.297  -6.0528  -0.8101   1.1267
 7R9  C32   C   CR5   0  -0.318  -5.4872   0.6492   0.3950
 7R9  C31   C   C     0   0.566  -4.1537   1.2422   0.6287
 7R9  O42   O   O     0  -0.472  -3.7828   2.2003  -0.0347
 7R9  N30   N   NH1   0  -0.658  -3.3954   0.6901   1.5927
 7R9  C22   C   CH2   0  -0.278  -2.0543   1.1403   1.8505
 7R9  C19   C   CH1   0  -0.261  -1.0636   0.6344   0.7942
 7R9  C20   C   C     0   0.580   0.3144   1.2299   1.0846
 7R9  O41   O   O     0  -0.493   1.0221   0.7017   1.9353
 7R9  N21   N   NT    0  -0.471   0.6660   2.3314   0.4212
 7R9  C23   C   CH2   0  -0.261   1.9247   3.0053   0.7033
 7R9  C26   C   CH2   0  -0.285  -0.1167   3.0285  -0.5980
 7R9  C25   C   CH2   0  -0.496   0.8734   4.0290  -1.1716
 7R9  C24   C   CH1   0  -0.075   1.7784   4.3619   0.0126
 7R9  N27   N   NT    0  -0.411   3.0558   4.9295  -0.3646
 7R9  C29   C   CH3   0  -0.530   2.8906   6.1745  -1.0879
 7R9  C28   C   CH3   0  -0.530   3.9120   5.1270   0.7890
 7R9  N18   N   NC1   0  -0.702  -1.0219  -0.8180   0.8280
 7R9  S17   S   S     0   1.394  -0.6855  -1.6057  -0.5795
 7R9  O38   O   OS    0  -0.642  -0.5671  -3.0141  -0.2548
 7R9  O39   O   OS    0  -0.639  -1.6718  -1.1761  -1.5544
 7R9  C9    C   CR6   0  -0.319   0.8813  -0.9562  -1.1268
 7R9  C8    C   CR6   0   0.418   2.0431  -1.2272  -0.4067
 7R9  O13   O   O2    0  -0.508   1.9509  -2.0063   0.7110
 7R9  C14   C   CH1   0   0.674   2.3218  -3.3255   0.6752
 7R9  F16   F   F     0  -0.321   2.3408  -3.7900  -0.5834
 7R9  F15   F   F     0  -0.325   3.5771  -3.4660   1.1574
 7R9  C10   C   CR16  0  -0.257   0.9099  -0.1058  -2.2220
 7R9  C11   C   CR16  0  -0.249   2.1081   0.4824  -2.5958
 7R9  C12   C   CR16  0  -0.270   3.2585   0.2338  -1.8676
 7R9  C7    C   CR6   0   0.273   3.2379  -0.6177  -0.7689
 7R9  N3    N   NT    0  -0.563   4.4005  -0.8199   0.0082
 7R9  C2    C   CH2   0  -0.299   4.5317   0.0259   1.1978
 7R9  C1    C   CH2   0  -0.465   5.5700  -0.5094   2.1588
 7R9  C6    C   CH2   0  -0.453   6.8573  -0.7991   1.4092
 7R9  C5    C   CH2   0  -0.564   6.5965  -1.8624   0.3534
 7R9  C4    C   C     0   0.539   5.3567  -1.6520  -0.4814
 7R9  O40   O   O     0  -0.493   5.1971  -2.2412  -1.5390
 7R9  H36   H   HCR5  0   0.284  -6.2789   2.0911  -0.9953
 7R9  H35   H   HCR5  0   0.296  -8.4870   0.6757  -1.0879
 7R9  H30   H   HNH1  0   0.412  -3.7178  -0.1088   2.1133
 7R9  H221  H   HCH2  0   0.277  -2.0235   2.2302   1.8828
 7R9  H222  H   HCH2  0   0.285  -1.7606   0.7791   2.8353
 7R9  H19   H   HCH1  0   0.293  -1.4418   0.9350  -0.1827
 7R9  H18   H   HNC1  0   0.413  -0.5050  -1.1944   1.6185
 7R9  H231  H   HCH2  0   0.260   2.0898   3.0824   1.7772
 7R9  H232  H   HCH2  0   0.239   2.7626   2.4535   0.2653
 7R9  H261  H   HCH2  0   0.255  -0.4860   2.3477  -1.3647
 7R9  H262  H   HCH2  0   0.259  -0.9801   3.5291  -0.1518
 7R9  H24   H   HCH1  0   0.212   1.2298   5.0421   0.6916
 7R9  H251  H   HCH2  0   0.244   1.4714   3.5616  -1.9582
 7R9  H252  H   HCH2  0   0.266   0.3664   4.8939  -1.5957
 7R9  H291  H   HCH3  0   0.194   2.3661   6.9482  -0.5055
 7R9  H292  H   HCH3  0   0.238   3.8686   6.5712  -1.3618
 7R9  H293  H   HCH3  0   0.242   2.3339   6.0171  -2.0113
 7R9  H281  H   HCH3  0   0.238   4.1558   4.1763   1.2644
 7R9  H282  H   HCH3  0   0.239   4.8529   5.5778   0.4725
 7R9  H283  H   HCH3  0   0.197   3.4666   5.7834   1.5530
 7R9  H10   H   HCR6  0   0.300   0.0080   0.1017  -2.7805
 7R9  H14   H   HCH1  0   0.231   1.6418  -3.9079   1.2925
 7R9  H11   H   HCR6  0   0.282   2.1376   1.1475  -3.4476
 7R9  H12   H   HCR6  0   0.284   4.1907   0.7091  -2.1440
 7R9  H21C  H   HCH2  0   0.240   4.8047   1.0396   0.8834
 7R9  H22C  H   HCH2  0   0.273   3.5567   0.0945   1.6794
 7R9  H11C  H   HCH2  0   0.254   5.7232   0.2305   2.9453
 7R9  H12C  H   HCH2  0   0.235   5.1998  -1.4197   2.6379
 7R9  H61C  H   HCH2  0   0.232   7.2213   0.1181   0.9379
 7R9  H62C  H   HCH2  0   0.251   7.6411  -1.1385   2.0871
 7R9  H51C  H   HCH2  0   0.273   7.4389  -1.9641  -0.3321
 7R9  H52C  H   HCH2  0   0.269   6.4763  -2.8389   0.8345

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
 7R9  C36  C35   aromatic  1.414  0.020  1.414
 7R9  C36  C32   aromatic  1.366  0.020  1.366
 7R9  C35  C34   aromatic  1.361  0.020  1.361
 7R9  C34  CL    single    1.703  0.020  1.703
 7R9  C34  S33   aromatic  1.714  0.020  1.714
 7R9  S33  C32   aromatic  1.728  0.020  1.728
 7R9  C32  C31   single    1.478  0.020  1.478
 7R9  C31  O42   double    1.223  0.020  1.223
 7R9  C31  N30   single    1.345  0.020  1.345
 7R9  N30  C22   single    1.438  0.020  1.438
 7R9  C22  C19   single    1.534  0.020  1.534
 7R9  C19  C20   single    1.529  0.020  1.529
 7R9  C19  N18   single    1.453  0.020  1.453
 7R9  C20  O41   double    1.226  0.020  1.226
 7R9  C20  N21   single    1.333  0.020  1.333
 7R9  N21  C23   single    1.455  0.020  1.455
 7R9  N21  C26   single    1.462  0.020  1.462
 7R9  C23  C24   single    1.529  0.020  1.529
 7R9  C26  C25   single    1.520  0.020  1.520
 7R9  C25  C24   single    1.527  0.020  1.527
 7R9  C24  N27   single    1.448  0.020  1.448
 7R9  N27  C29   single    1.449  0.020  1.449
 7R9  N27  C28   single    1.450  0.020  1.450
 7R9  N18  S17   single    1.648  0.020  1.648
 7R9  S17  O38   double    1.450  0.020  1.450
 7R9  S17  O39   double    1.452  0.020  1.452
 7R9  S17  C9    single    1.782  0.020  1.782
 7R9  C9   C8    aromatic  1.393  0.020  1.393
 7R9  C9   C10   aromatic  1.387  0.020  1.387
 7R9  C8   O13   single    1.366  0.020  1.366
 7R9  C8   C7    aromatic  1.389  0.020  1.389
 7R9  O13  C14   single    1.371  0.020  1.371
 7R9  C14  F16   single    1.342  0.020  1.342
 7R9  C14  F15   single    1.352  0.020  1.352
 7R9  C10  C11   aromatic  1.386  0.020  1.386
 7R9  C11  C12   aromatic  1.384  0.020  1.384
 7R9  C12  C7    aromatic  1.390  0.020  1.390
 7R9  C7   N3    single    1.413  0.020  1.413
 7R9  N3   C2    single    1.465  0.020  1.465
 7R9  N3   C4    single    1.359  0.020  1.359
 7R9  C2   C1    single    1.513  0.020  1.513
 7R9  C1   C6    single    1.518  0.020  1.518
 7R9  C6   C5    single    1.521  0.020  1.521
 7R9  C5   C4    single    1.509  0.020  1.509
 7R9  C4   O40   double    1.221  0.020  1.221
 7R9  C36  H36   single    0.930  0.020  1.080
 7R9  C35  H35   single    0.930  0.020  1.080
 7R9  N30  H30   single    0.860  0.020  1.020
 7R9  C22  H221  single    0.970  0.020  1.090
 7R9  C22  H222  single    0.970  0.020  1.090
 7R9  C19  H19   single    0.970  0.020  1.090
 7R9  N18  H18   single    0.890  0.020  1.040
 7R9  C23  H231  single    0.970  0.020  1.090
 7R9  C23  H232  single    0.970  0.020  1.090
 7R9  C26  H261  single    0.970  0.020  1.090
 7R9  C26  H262  single    0.970  0.020  1.090
 7R9  C24  H24   single    0.970  0.020  1.090
 7R9  C25  H251  single    0.970  0.020  1.090
 7R9  C25  H252  single    0.970  0.020  1.090
 7R9  C29  H291  single    0.970  0.020  1.090
 7R9  C29  H292  single    0.970  0.020  1.090
 7R9  C29  H293  single    0.970  0.020  1.090
 7R9  C28  H281  single    0.970  0.020  1.090
 7R9  C28  H282  single    0.970  0.020  1.090
 7R9  C28  H283  single    0.970  0.020  1.090
 7R9  C10  H10   single    0.930  0.020  1.080
 7R9  C14  H14   single    0.970  0.020  1.090
 7R9  C11  H11   single    0.930  0.020  1.080
 7R9  C12  H12   single    0.930  0.020  1.080
 7R9  C2   H21C  single    0.970  0.020  1.090
 7R9  C2   H22C  single    0.970  0.020  1.090
 7R9  C1   H11C  single    0.970  0.020  1.090
 7R9  C1   H12C  single    0.970  0.020  1.090
 7R9  C6   H61C  single    0.970  0.020  1.090
 7R9  C6   H62C  single    0.970  0.020  1.090
 7R9  C5   H51C  single    0.970  0.020  1.090
 7R9  C5   H52C  single    0.970  0.020  1.090

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
 7R9  H36   C36  C32   122.98  3.000
 7R9  H36   C36  C35   123.54  3.000
 7R9  C32   C36  C35   113.48  3.000
 7R9  H35   C35  C34   123.85  3.000
 7R9  H35   C35  C36   124.64  3.000
 7R9  C34   C35  C36   111.51  3.000
 7R9  S33   C34  CL    120.16  3.000
 7R9  S33   C34  C35   112.84  3.000
 7R9  CL    C34  C35   127.00  3.000
 7R9  C32   S33  C34    91.12  3.000
 7R9  C31   C32  S33   124.56  3.000
 7R9  C31   C32  C36   124.39  3.000
 7R9  S33   C32  C36   111.05  3.000
 7R9  N30   C31  O42   122.65  3.000
 7R9  N30   C31  C32   117.21  3.000
 7R9  O42   C31  C32   120.14  3.000
 7R9  H30   N30  C22   117.03  3.000
 7R9  H30   N30  C31   121.06  3.000
 7R9  C22   N30  C31   121.72  3.000
 7R9  H222  C22  H221  107.27  3.000
 7R9  H222  C22  C19   109.82  3.000
 7R9  H221  C22  C19   109.37  3.000
 7R9  H222  C22  N30   108.04  3.000
 7R9  H221  C22  N30   110.15  3.000
 7R9  C19   C22  N30   112.06  3.000
 7R9  H19   C19  N18   107.85  3.000
 7R9  H19   C19  C20   112.06  3.000
 7R9  N18   C19  C20   111.03  3.000
 7R9  H19   C19  C22   107.59  3.000
 7R9  N18   C19  C22   109.39  3.000
 7R9  C20   C19  C22   108.83  3.000
 7R9  N21   C20  O41   123.29  3.000
 7R9  N21   C20  C19   117.71  3.000
 7R9  O41   C20  C19   118.96  3.000
 7R9  C26   N21  C23   112.17  3.000
 7R9  C26   N21  C20   126.85  3.000
 7R9  C23   N21  C20   120.95  3.000
 7R9  H232  C23  H231  108.31  3.000
 7R9  H232  C23  C24   109.85  3.000
 7R9  H231  C23  C24   113.39  3.000
 7R9  H232  C23  N21   110.55  3.000
 7R9  H231  C23  N21   110.79  3.000
 7R9  C24   C23  N21   103.91  3.000
 7R9  H262  C26  H261  107.79  3.000
 7R9  H262  C26  C25   111.53  3.000
 7R9  H261  C26  C25   111.50  3.000
 7R9  H262  C26  N21   110.89  3.000
 7R9  H261  C26  N21   111.97  3.000
 7R9  C25   C26  N21   103.19  3.000
 7R9  H252  C25  H251  108.31  3.000
 7R9  H252  C25  C24   113.89  3.000
 7R9  H251  C25  C24   109.09  3.000
 7R9  H252  C25  C26   111.51  3.000
 7R9  H251  C25  C26   110.27  3.000
 7R9  C24   C25  C26   103.70  3.000
 7R9  H24   C24  N27   110.87  3.000
 7R9  H24   C24  C25   108.42  3.000
 7R9  N27   C24  C25   113.97  3.000
 7R9  H24   C24  C23   108.40  3.000
 7R9  N27   C24  C23   112.40  3.000
 7R9  C25   C24  C23   102.33  3.000
 7R9  C28   N27  C29   110.33  3.000
 7R9  C28   N27  C24   111.53  3.000
 7R9  C29   N27  C24   111.48  3.000
 7R9  H293  C29  H292  107.33  3.000
 7R9  H293  C29  H291  107.84  3.000
 7R9  H292  C29  H291  107.73  3.000
 7R9  H293  C29  N27   110.92  3.000
 7R9  H292  C29  N27   109.61  3.000
 7R9  H291  C29  N27   113.19  3.000
 7R9  H283  C28  H282  107.69  3.000
 7R9  H283  C28  H281  107.91  3.000
 7R9  H282  C28  H281  107.10  3.000
 7R9  H283  C28  N27   113.22  3.000
 7R9  H282  C28  N27   109.57  3.000
 7R9  H281  C28  N27   111.11  3.000
 7R9  H18   N18  S17   112.54  3.000
 7R9  H18   N18  C19   113.74  3.000
 7R9  S17   N18  C19   117.63  3.000
 7R9  C9    S17  O39   106.45  3.000
 7R9  C9    S17  O38   110.54  3.000
 7R9  O39   S17  O38   119.55  3.000
 7R9  C9    S17  N18   105.52  3.000
 7R9  O39   S17  N18   107.06  3.000
 7R9  O38   S17  N18   106.84  3.000
 7R9  C10   C9   C8    120.67  3.000
 7R9  C10   C9   S17   118.95  3.000
 7R9  C8    C9   S17   120.23  3.000
 7R9  C7    C8   O13   121.45  3.000
 7R9  C7    C8   C9    119.80  3.000
 7R9  O13   C8   C9    118.53  3.000
 7R9  C14   O13  C8    120.62  3.000
 7R9  H14   C14  F15   108.81  3.000
 7R9  H14   C14  F16   110.85  3.000
 7R9  F15   C14  F16   106.59  3.000
 7R9  H14   C14  O13   109.35  3.000
 7R9  F15   C14  O13   109.99  3.000
 7R9  F16   C14  O13   111.19  3.000
 7R9  H10   C10  C11   120.03  3.000
 7R9  H10   C10  C9    120.57  3.000
 7R9  C11   C10  C9    119.40  3.000
 7R9  H11   C11  C12   120.16  3.000
 7R9  H11   C11  C10   119.81  3.000
 7R9  C12   C11  C10   120.02  3.000
 7R9  H12   C12  C7    118.92  3.000
 7R9  H12   C12  C11   120.17  3.000
 7R9  C7    C12  C11   120.90  3.000
 7R9  N3    C7   C12   120.67  3.000
 7R9  N3    C7   C8    120.10  3.000
 7R9  C12   C7   C8    119.18  3.000
 7R9  C4    N3   C2    125.65  3.000
 7R9  C4    N3   C7    117.94  3.000
 7R9  C2    N3   C7    115.94  3.000
 7R9  H22C  C2   H21C  106.94  3.000
 7R9  H22C  C2   C1    110.83  3.000
 7R9  H21C  C2   C1    109.79  3.000
 7R9  H22C  C2   N3    108.36  3.000
 7R9  H21C  C2   N3    108.87  3.000
 7R9  C1    C2   N3    111.89  3.000
 7R9  H12C  C1   H11C  107.24  3.000
 7R9  H12C  C1   C6    110.17  3.000
 7R9  H11C  C1   C6    111.50  3.000
 7R9  H12C  C1   C2    109.92  3.000
 7R9  H11C  C1   C2    108.33  3.000
 7R9  C6    C1   C2    109.63  3.000
 7R9  H62C  C6   H61C  106.84  3.000
 7R9  H62C  C6   C5    109.71  3.000
 7R9  H61C  C6   C5    110.13  3.000
 7R9  H62C  C6   C1    111.23  3.000
 7R9  H61C  C6   C1    109.58  3.000
 7R9  C5    C6   C1    109.32  3.000
 7R9  H52C  C5   H51C  106.12  3.000
 7R9  H52C  C5   C4    106.09  3.000
 7R9  H51C  C5   C4    107.44  3.000
 7R9  H52C  C5   C6    109.70  3.000
 7R9  H51C  C5   C6    111.66  3.000
 7R9  C4    C5   C6    115.30  3.000
 7R9  O40   C4   C5    121.28  3.000
 7R9  O40   C4   N3    121.03  3.000
 7R9  C5    C4   N3    117.65  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
 7R9  CONST_01  S33   C34  C35  C36    0.00   0.0  0
 7R9  CONST_02  C34   S33  C32  C36    0.00   0.0  0
 7R9  CONST_03  S33   C32  C36  C35    0.00   0.0  0
 7R9  CONST_04  C32   S33  C34  C35    0.00   0.0  0
 7R9  CONST_05  C32   C36  C35  C34    0.00   0.0  0
 7R9  CONST_06  C12   C7   C8   C9     0.00   0.0  0
 7R9  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 7R9  CONST_08  C11   C10  C9   C8     0.00   0.0  0
 7R9  CONST_09  C11   C12  C7   C8     0.00   0.0  0
 7R9  CONST_10  C7    C8   C9   C10    0.00   0.0  0
 7R9  CONST_11  C7    C12  C11  C10    0.00   0.0  0
 7R9  CONST_12  N3    C7   C8   C9   180.00   0.0  0
 7R9  CONST_13  N3    C7   C12  C11  180.00   0.0  0
 7R9  CONST_14  C5    C4   N3   C7   180.00   0.0  0
 7R9  CONST_15  C5    C4   N3   C2     0.00   0.0  0
 7R9  CONST_16  CL    C34  C35  C36  180.00   0.0  0
 7R9  CONST_17  C31   C32  C36  C35  180.00   0.0  0
 7R9  CONST_18  C31   C32  S33  C34  180.00   0.0  0
 7R9  CONST_19  C32   S33  C34  CL   180.00   0.0  0
 7R9  CONST_20  C7    C8   C9   S17  180.00   0.0  0
 7R9  CONST_21  C11   C10  C9   S17  180.00   0.0  0
 7R9  CONST_22  C10   C9   C8   O13  180.00   0.0  0
 7R9  CONST_23  C12   C7   C8   O13  180.00   0.0  0
 7R9  CONST_24  N3    C7   C8   O13    0.00   0.0  0
 7R9  CONST_25  O40   C4   N3   C7     0.00   0.0  0
 7R9  CONST_26  O40   C4   N3   C2   180.00   0.0  0
 7R9  CONST_27  H36   C36  C35  C34  180.00   0.0  0
 7R9  CONST_28  H35   C35  C34  S33  180.00   0.0  0
 7R9  CONST_29  H11   C11  C10  C9   180.00   0.0  0
 7R9  CONST_30  H10   C10  C9   C8   180.00   0.0  0
 7R9  CONST_31  H12   C12  C7   C8   180.00   0.0  0
 7R9  CONST_32  C23   N21  C20  C19  180.00   0.0  0
 7R9  CONST_33  C26   N21  C20  C19    0.00   0.0  0
 7R9  CONST_34  C23   N21  C20  O41    0.00   0.0  0
 7R9  CONST_35  C26   N21  C20  O41  180.00   0.0  0
 7R9  CONST_36  C22   N30  C31  C32  180.00   0.0  0
 7R9  CONST_37  H30   N30  C31  C32    0.00   0.0  0
 7R9  CONST_38  C22   N30  C31  O42    0.00   0.0  0
 7R9  Var_01    C24   C25  C26  N21  -31.33  30.0  1
 7R9  Var_02    C25   C26  N21  C23   12.24  30.0  1
 7R9  Var_03    C24   C23  N21  C26   11.83  30.0  1
 7R9  Var_04    C2    N3   C7   C8   -82.55  30.0  2
 7R9  Var_05    C1    C2   N3   C7   163.92  30.0  1
 7R9  Var_06    C6    C1   C2   N3    50.11  30.0  1
 7R9  Var_07    C6    C5   C4   N3   -19.29  30.0  1
 7R9  Var_08    C5    C6   C1   C2   -61.62  30.0  1
 7R9  Var_09    C4    C5   C6   C1    46.10  30.0  1
 7R9  Var_10    O42   C31  C32  C36   -7.07  30.0  2
 7R9  Var_11    C8    C9   S17  N18   67.92  30.0  2
 7R9  Var_12    C7    C8   O13  C14  -83.49  30.0  2
 7R9  Var_13    C9    S17  N18  C19   56.58  30.0  3
 7R9  Var_14    F16   C14  O13  C8   -19.70  30.0  3
 7R9  Var_15    H291  C29  N27  C24   60.07  30.0  3
 7R9  Var_16    H281  C28  N27  C24   63.27  30.0  3
 7R9  Var_17    C19   C22  N30  C31  -75.94  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
 7R9  chir_01  C19  C22  C20  N18  negativ
 7R9  chir_02  C24  N27  C23  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
 7R9  plan-1  C36  0.020
 7R9  plan-1  C35  0.020
 7R9  plan-1  C34  0.020
 7R9  plan-1  CL   0.020
 7R9  plan-1  S33  0.020
 7R9  plan-1  C32  0.020
 7R9  plan-1  C31  0.020
 7R9  plan-1  H36  0.020
 7R9  plan-1  H35  0.020
 7R9  plan-2  S17  0.020
 7R9  plan-2  C9   0.020
 7R9  plan-2  C8   0.020
 7R9  plan-2  O13  0.020
 7R9  plan-2  C10  0.020
 7R9  plan-2  C11  0.020
 7R9  plan-2  C12  0.020
 7R9  plan-2  C7   0.020
 7R9  plan-2  N3   0.020
 7R9  plan-2  H10  0.020
 7R9  plan-2  H11  0.020
 7R9  plan-2  H12  0.020
 7R9  plan-3  C19  0.020
 7R9  plan-3  C20  0.020
 7R9  plan-3  O41  0.020
 7R9  plan-3  N21  0.020
 7R9  plan-3  C23  0.020
 7R9  plan-3  C26  0.020
 7R9  plan-4  C32  0.020
 7R9  plan-4  C31  0.020
 7R9  plan-4  O42  0.020
 7R9  plan-4  N30  0.020
 7R9  plan-4  C22  0.020
 7R9  plan-4  H30  0.020
 7R9  plan-5  C7   0.020
 7R9  plan-5  N3   0.020
 7R9  plan-5  C2   0.020
 7R9  plan-5  C5   0.020
 7R9  plan-5  C4   0.020
 7R9  plan-5  O40  0.020

