# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 05:55:05 2022
#   Inital geometry file: a 248 line input string
#   Ligand name: {4-[(9S,10S,11E,14S,18R)-18-(2-amino-2-oxoethyl)-9-(carboxymethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=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
 S1S  S1S  '{4-[(9S,10S,11E,14S,18R)-18-(2-amino-2-oxoethyl)-9-(carboxymethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}propanedioic acid'  ligand  98  55  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S1S
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
 S1S  O9    O  OC    -1  -0.591  42.8959  22.5199   3.7267
 S1S  C40   C  C      0   0.429  42.0051  21.7381   4.1192
 S1S  O8    O  O      0  -0.614  40.7754  21.9410   4.1025
 S1S  C39   C  CH2    0  -0.595  42.4525  20.3666   4.6565
 S1S  C38   C  CH1    0  -0.346  43.9434  20.2413   4.9271
 S1S  C15   C  CH1    0  -0.387  44.3322  18.9225   5.6696
 S1S  C16   C  CR6    0   0.148  43.9113  19.0248   7.1227
 S1S  C17   C  CR16   0  -0.302  42.7187  18.5051   7.6119
 S1S  C18   C  CR16   0  -0.321  42.3634  18.6712   8.9465
 S1S  C19   C  CR6    0   0.170  43.1828  19.3472   9.8460
 S1S  C22   C  CH1    0  -0.576  42.7838  19.4992  11.2855
 S1S  C24   C  C      0   0.423  43.5241  18.5353  12.2424
 S1S  O3    O  O      0  -0.602  44.6446  18.1085  11.9049
 S1S  O2    O  OC    -1  -0.625  42.9161  18.2718  13.3018
 S1S  C23   C  C      0   0.402  42.9659  20.9798  11.7335
 S1S  O1    O  OC    -1  -0.599  43.9710  21.2538  12.4191
 S1S  O     O  O      0  -0.605  42.0949  21.7788  11.3374
 S1S  C20   C  CR16   0  -0.279  44.3855  19.8559   9.3519
 S1S  C21   C  CR16   0  -0.296  44.7344  19.7053   8.0206
 S1S  C14   C  C1     0  -0.187  43.8046  17.6893   4.9953
 S1S  C13   C  C1     0  -0.218  44.5084  16.5829   4.7733
 S1S  C12   C  CH2    0  -0.469  43.9436  15.3446   4.1500
 S1S  C37   C  C      0   0.609  44.7532  20.3273   3.6504
 S1S  O7    O  O      0  -0.504  44.4533  19.7034   2.6381
 S1S  N3    N  NH1    0  -0.672  45.8987  21.0336   3.7355
 S1S  C31   C  CT     0  -0.017  46.8365  21.1941   2.6356
 S1S  C32   C  CH2    0  -0.453  48.1098  21.8657   3.1932
 S1S  C33   C  CH2    0  -0.445  47.8807  23.3142   3.6195
 S1S  C34   C  CH2    0  -0.427  47.2788  24.1413   2.4920
 S1S  C35   C  CH2    0  -0.448  46.0085  23.4941   1.9571
 S1S  C36   C  CH2    0  -0.408  46.2645  22.0607   1.5064
 S1S  C30   C  C      0   0.581  47.2537  19.8109   2.1061
 S1S  O6    O  O      0  -0.462  47.4121  19.5818   0.9200
 S1S  N2    N  NH1    0  -0.667  47.5119  18.8949   3.0623
 S1S  C27   C  CH1    0  -0.200  48.1124  17.6066   2.8092
 S1S  C28   C  CH2    0  -0.579  49.4836  17.6926   2.1386
 S1S  C29   C  C      0   0.524  50.3868  18.6267   2.9159
 S1S  N1    N  NH2    0  -0.800  51.0083  19.5643   2.1861
 S1S  O5    O  O      0  -0.488  50.5368  18.5148   4.1244
 S1S  C26   C  C      0   0.564  47.1967  16.6112   2.0954
 S1S  O4    O  O      0  -0.495  47.6695  15.6099   1.5735
 S1S  N     N  NH1    0  -0.646  45.8851  16.8589   2.1693
 S1S  C25   C  CH2    0  -0.287  44.8951  15.8597   1.8386
 S1S  C11   C  CH1    0  -0.252  44.7176  14.8073   2.9407
 S1S  C10   C  CH2    0  -0.546  44.0177  13.5696   2.3534
 S1S  C     C  CR6    0   0.129  43.9424  12.4090   3.3048
 S1S  C1    C  CR16   0  -0.332  42.7621  12.1124   3.9399
 S1S  C2    C  CR16   0  -0.241  42.6637  11.0632   4.8751
 S1S  C3    C  CR16   0  -0.336  43.7598  10.3052   5.1739
 S1S  C9    C  CR66   0   0.116  44.9976  10.5622   4.5393
 S1S  C8    C  CR66   0   0.082  45.0954  11.6181   3.5914
 S1S  C7    C  CR16   0  -0.338  46.3474  11.8358   2.9635
 S1S  C6    C  CR16   0  -0.251  47.4356  11.0617   3.2644
 S1S  C5    C  CR16   0  -0.258  47.3353  10.0241   4.2123
 S1S  C4    C  CR16   0  -0.310  46.1409   9.7814   4.8318
 S1S  H391  H  HCH2   0   0.240  41.8963  20.1478   5.5719
 S1S  H392  H  HCH2   0   0.233  42.1337  19.6109   3.9331
 S1S  H38   H  HCH1   0   0.254  44.2432  21.0622   5.5850
 S1S  H15   H  HCH1   0   0.263  45.4273  18.8615   5.6689
 S1S  H17   H  HCR6   0   0.234  42.0509  17.9594   6.9562
 S1S  H18   H  HCR6   0   0.232  41.4217  18.2597   9.2936
 S1S  H22   H  HCH1   0   0.203  41.7144  19.2745  11.3528
 S1S  H20   H  HCR6   0   0.225  45.0516  20.3912  10.0164
 S1S  H21   H  HCR6   0   0.233  45.6740  20.1193   7.6687
 S1S  H14   H  H      0   0.236  42.7601  17.6987   4.6959
 S1S  H13   H  H      0   0.236  45.5532  16.5452   5.0778
 S1S  H121  H  HCH2   0   0.228  42.9034  15.5262   3.8579
 S1S  H122  H  HCH2   0   0.247  43.9150  14.5562   4.9094
 S1S  HN3   H  HNH1   0   0.402  46.0618  21.5615   4.5779
 S1S  H321  H  HCH2   0   0.251  48.5014  21.2829   4.0309
 S1S  H322  H  HCH2   0   0.246  48.8738  21.8412   2.4111
 S1S  H331  H  HCH2   0   0.242  48.8348  23.7381   3.9392
 S1S  H332  H  HCH2   0   0.221  47.2271  23.3606   4.4969
 S1S  H341  H  HCH2   0   0.211  48.0095  24.2288   1.6805
 S1S  H342  H  HCH2   0   0.230  47.0749  25.1568   2.8391
 S1S  H351  H  HCH2   0   0.229  45.6253  24.0678   1.1099
 S1S  H352  H  HCH2   0   0.226  45.2245  23.5154   2.7187
 S1S  H361  H  HCH2   0   0.242  45.3509  21.6124   1.1158
 S1S  H362  H  HCH2   0   0.226  46.9831  22.0722   0.6835
 S1S  HN2   H  HNH1   0   0.412  47.3791  19.1575   4.0259
 S1S  H27   H  HCH1   0   0.304  48.2611  17.1676   3.8004
 S1S  H281  H  HCH2   0   0.285  49.9424  16.7025   2.1495
 S1S  H282  H  HCH2   0   0.268  49.3935  17.9891   1.0954
 S1S  HN11  H  HNH2   0   0.406  50.8539  19.6603   1.1975
 S1S  HN12  H  HNH2   0   0.397  51.6392  20.2171   2.6230
 S1S  HN    H  HNH1   0   0.426  45.5663  17.6966   2.6323
 S1S  H251  H  HCH2   0   0.249  43.9498  16.3724   1.6503
 S1S  H252  H  HCH2   0   0.246  45.1827  15.3730   0.9052
 S1S  H11   H  HCH1   0   0.245  45.7158  14.5105   3.2776
 S1S  H101  H  HCH2   0   0.256  43.0045  13.8497   2.0512
 S1S  H102  H  HCH2   0   0.252  44.5362  13.2722   1.4375
 S1S  HC1   H  HCR6   0   0.248  41.8823  12.7063   3.7220
 S1S  HC2   H  HCR6   0   0.253  41.7142  10.8655   5.3555
 S1S  HC3   H  HCR6   0   0.251  43.6953   9.4996   5.8954
 S1S  HC7   H  HCR6   0   0.249  46.4564  12.6238   2.2299
 S1S  HC6   H  HCR6   0   0.255  48.3809  11.2477   2.7713
 S1S  HC5   H  HCR6   0   0.254  48.2032   9.4207   4.4447
 S1S  HC4   H  HCR6   0   0.252  46.0526   8.9832   5.5593

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
 S1S  O9   C40   deloc     1.249  0.020  1.249
 S1S  C40  O8    deloc     1.246  0.020  1.246
 S1S  C40  C39   single    1.539  0.020  1.539
 S1S  C39  C38   single    1.520  0.020  1.520
 S1S  C39  H391  single    0.970  0.020  1.090
 S1S  C39  H392  single    0.970  0.020  1.090
 S1S  C38  C15   single    1.563  0.020  1.563
 S1S  C38  C37   single    1.514  0.020  1.514
 S1S  C38  H38   single    0.970  0.020  1.090
 S1S  C15  C16   single    1.516  0.020  1.516
 S1S  C15  C14   single    1.501  0.020  1.501
 S1S  C15  H15   single    0.970  0.020  1.090
 S1S  C16  C17   aromatic  1.390  0.020  1.390
 S1S  C16  C21   aromatic  1.395  0.020  1.395
 S1S  C17  C18   aromatic  1.391  0.020  1.391
 S1S  C17  H17   single    0.930  0.020  1.080
 S1S  C18  C19   aromatic  1.392  0.020  1.392
 S1S  C18  H18   single    0.930  0.020  1.080
 S1S  C19  C22   single    1.502  0.020  1.502
 S1S  C19  C20   aromatic  1.396  0.020  1.396
 S1S  C22  C24   single    1.547  0.020  1.547
 S1S  C22  C23   single    1.558  0.020  1.558
 S1S  C22  H22   single    0.970  0.020  1.090
 S1S  C24  O3    deloc     1.246  0.020  1.246
 S1S  C24  O2    deloc     1.250  0.020  1.250
 S1S  C23  O1    deloc     1.247  0.020  1.247
 S1S  C23  O     deloc     1.246  0.020  1.246
 S1S  C20  C21   aromatic  1.384  0.020  1.384
 S1S  C20  H20   single    0.930  0.020  1.080
 S1S  C21  H21   single    0.930  0.020  1.080
 S1S  C14  C13   double    1.330  0.020  1.330
 S1S  C14  H14   single    0.930  0.020  1.080
 S1S  C13  C12   single    1.497  0.020  1.497
 S1S  C13  H13   single    0.930  0.020  1.080
 S1S  C12  C11   single    1.533  0.020  1.533
 S1S  C12  H121  single    0.970  0.020  1.090
 S1S  C12  H122  single    0.970  0.020  1.090
 S1S  C37  O7    double    1.226  0.020  1.226
 S1S  C37  N3    single    1.348  0.020  1.348
 S1S  N3   C31   single    1.454  0.020  1.454
 S1S  N3   HN3   single    0.860  0.020  1.020
 S1S  C31  C32   single    1.544  0.020  1.544
 S1S  C31  C36   single    1.534  0.020  1.534
 S1S  C31  C30   single    1.539  0.020  1.539
 S1S  C32  C33   single    1.527  0.020  1.527
 S1S  C32  H321  single    0.970  0.020  1.090
 S1S  C32  H322  single    0.970  0.020  1.090
 S1S  C33  C34   single    1.522  0.020  1.522
 S1S  C33  H331  single    0.970  0.020  1.090
 S1S  C33  H332  single    0.970  0.020  1.090
 S1S  C34  C35   single    1.523  0.020  1.523
 S1S  C34  H341  single    0.970  0.020  1.090
 S1S  C34  H342  single    0.970  0.020  1.090
 S1S  C35  C36   single    1.524  0.020  1.524
 S1S  C35  H351  single    0.970  0.020  1.090
 S1S  C35  H352  single    0.970  0.020  1.090
 S1S  C36  H361  single    0.970  0.020  1.090
 S1S  C36  H362  single    0.970  0.020  1.090
 S1S  C30  O6    double    1.218  0.020  1.218
 S1S  C30  N2    single    1.349  0.020  1.349
 S1S  N2   C27   single    1.444  0.020  1.444
 S1S  N2   HN2   single    0.860  0.020  1.020
 S1S  C27  C28   single    1.529  0.020  1.529
 S1S  C27  C26   single    1.529  0.020  1.529
 S1S  C27  H27   single    0.970  0.020  1.090
 S1S  C28  C29   single    1.514  0.020  1.514
 S1S  C28  H281  single    0.970  0.020  1.090
 S1S  C28  H282  single    0.970  0.020  1.090
 S1S  C29  N1    single    1.341  0.020  1.341
 S1S  C29  O5    double    1.223  0.020  1.223
 S1S  N1   HN11  single    0.860  0.020  1.020
 S1S  N1   HN12  single    0.860  0.020  1.020
 S1S  C26  O4    double    1.224  0.020  1.224
 S1S  C26  N     single    1.337  0.020  1.337
 S1S  N    C25   single    1.445  0.020  1.445
 S1S  N    HN    single    0.860  0.020  1.020
 S1S  C25  C11   single    1.534  0.020  1.534
 S1S  C25  H251  single    0.970  0.020  1.090
 S1S  C25  H252  single    0.970  0.020  1.090
 S1S  C11  C10   single    1.538  0.020  1.538
 S1S  C11  H11   single    0.970  0.020  1.090
 S1S  C10  C     single    1.503  0.020  1.503
 S1S  C10  H101  single    0.970  0.020  1.090
 S1S  C10  H102  single    0.970  0.020  1.090
 S1S  C    C1    aromatic  1.373  0.020  1.373
 S1S  C    C8    aromatic  1.427  0.020  1.427
 S1S  C1   C2    aromatic  1.409  0.020  1.409
 S1S  C1   HC1   single    0.930  0.020  1.080
 S1S  C2   C3    aromatic  1.366  0.020  1.366
 S1S  C2   HC2   single    0.930  0.020  1.080
 S1S  C3   C9    aromatic  1.414  0.020  1.414
 S1S  C3   HC3   single    0.930  0.020  1.080
 S1S  C9   C8    aromatic  1.422  0.020  1.422
 S1S  C9   C4    aromatic  1.415  0.020  1.415
 S1S  C8   C7    aromatic  1.417  0.020  1.417
 S1S  C7   C6    aromatic  1.369  0.020  1.369
 S1S  C7   HC7   single    0.930  0.020  1.080
 S1S  C6   C5    aromatic  1.409  0.020  1.409
 S1S  C6   HC6   single    0.930  0.020  1.080
 S1S  C5   C4    aromatic  1.367  0.020  1.367
 S1S  C5   HC5   single    0.930  0.020  1.080
 S1S  C4   HC4   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
 S1S  C39   C40  O8    115.88  3.000
 S1S  C39   C40  O9    117.40  3.000
 S1S  O8    C40  O9    126.71  3.000
 S1S  H392  C39  H391  105.50  3.000
 S1S  H392  C39  C38   110.28  3.000
 S1S  H391  C39  C38   109.47  3.000
 S1S  H392  C39  C40   107.46  3.000
 S1S  H391  C39  C40   108.83  3.000
 S1S  C38   C39  C40   114.87  3.000
 S1S  H38   C38  C37   108.53  3.000
 S1S  H38   C38  C15   106.22  3.000
 S1S  C37   C38  C15   108.39  3.000
 S1S  H38   C38  C39   108.30  3.000
 S1S  C37   C38  C39   111.69  3.000
 S1S  C15   C38  C39   113.46  3.000
 S1S  H15   C15  C14   107.75  3.000
 S1S  H15   C15  C16   106.35  3.000
 S1S  C14   C15  C16   112.85  3.000
 S1S  H15   C15  C38   107.16  3.000
 S1S  C14   C15  C38   113.10  3.000
 S1S  C16   C15  C38   109.23  3.000
 S1S  C21   C16  C17   117.52  3.000
 S1S  C21   C16  C15   119.07  3.000
 S1S  C17   C16  C15   123.38  3.000
 S1S  H17   C17  C18   118.91  3.000
 S1S  H17   C17  C16   120.28  3.000
 S1S  C18   C17  C16   120.81  3.000
 S1S  H18   C18  C19   119.25  3.000
 S1S  H18   C18  C17   118.91  3.000
 S1S  C19   C18  C17   121.85  3.000
 S1S  C20   C19  C22   122.09  3.000
 S1S  C20   C19  C18   117.09  3.000
 S1S  C22   C19  C18   120.82  3.000
 S1S  H22   C22  C23   106.96  3.000
 S1S  H22   C22  C24   107.55  3.000
 S1S  C23   C22  C24   111.01  3.000
 S1S  H22   C22  C19   107.32  3.000
 S1S  C23   C22  C19   109.93  3.000
 S1S  C24   C22  C19   113.75  3.000
 S1S  O2    C24  O3    126.52  3.000
 S1S  O2    C24  C22   115.02  3.000
 S1S  O3    C24  C22   118.45  3.000
 S1S  O     C23  O1    126.66  3.000
 S1S  O     C23  C22   115.86  3.000
 S1S  O1    C23  C22   117.46  3.000
 S1S  H20   C20  C21   119.27  3.000
 S1S  H20   C20  C19   119.54  3.000
 S1S  C21   C20  C19   121.18  3.000
 S1S  H21   C21  C20   119.24  3.000
 S1S  H21   C21  C16   119.21  3.000
 S1S  C20   C21  C16   121.55  3.000
 S1S  H14   C14  C13   118.03  3.000
 S1S  H14   C14  C15   117.03  3.000
 S1S  C13   C14  C15   124.92  3.000
 S1S  H13   C13  C12   116.73  3.000
 S1S  H13   C13  C14   119.33  3.000
 S1S  C12   C13  C14   123.92  3.000
 S1S  H122  C12  H121  106.23  3.000
 S1S  H122  C12  C11   107.93  3.000
 S1S  H121  C12  C11   109.10  3.000
 S1S  H122  C12  C13   108.46  3.000
 S1S  H121  C12  C13   109.40  3.000
 S1S  C11   C12  C13   115.33  3.000
 S1S  N3    C37  O7    121.75  3.000
 S1S  N3    C37  C38   115.52  3.000
 S1S  O7    C37  C38   122.43  3.000
 S1S  HN3   N3   C31   118.04  3.000
 S1S  HN3   N3   C37   117.70  3.000
 S1S  C31   N3   C37   123.91  3.000
 S1S  C30   C31  C36   110.83  3.000
 S1S  C30   C31  C32   106.96  3.000
 S1S  C36   C31  C32   109.13  3.000
 S1S  C30   C31  N3    109.63  3.000
 S1S  C36   C31  N3    112.25  3.000
 S1S  C32   C31  N3    107.86  3.000
 S1S  H322  C32  H321  106.61  3.000
 S1S  H322  C32  C33   109.01  3.000
 S1S  H321  C32  C33   110.22  3.000
 S1S  H322  C32  C31   107.95  3.000
 S1S  H321  C32  C31   109.90  3.000
 S1S  C33   C32  C31   112.93  3.000
 S1S  H332  C33  H331  105.69  3.000
 S1S  H332  C33  C34   109.54  3.000
 S1S  H331  C33  C34   110.58  3.000
 S1S  H332  C33  C32   110.70  3.000
 S1S  H331  C33  C32   108.59  3.000
 S1S  C34   C33  C32   111.59  3.000
 S1S  H342  C34  H341  106.60  3.000
 S1S  H342  C34  C35   110.55  3.000
 S1S  H341  C34  C35   109.28  3.000
 S1S  H342  C34  C33   110.09  3.000
 S1S  H341  C34  C33   109.16  3.000
 S1S  C35   C34  C33   111.04  3.000
 S1S  H352  C35  H351  106.17  3.000
 S1S  H352  C35  C36   110.17  3.000
 S1S  H351  C35  C36   108.88  3.000
 S1S  H352  C35  C34   110.19  3.000
 S1S  H351  C35  C34   109.98  3.000
 S1S  C36   C35  C34   111.32  3.000
 S1S  H362  C36  H361  106.60  3.000
 S1S  H362  C36  C35   108.86  3.000
 S1S  H361  C36  C35   110.61  3.000
 S1S  H362  C36  C31   108.37  3.000
 S1S  H361  C36  C31   110.12  3.000
 S1S  C35   C36  C31   112.10  3.000
 S1S  N2    C30  O6    122.51  3.000
 S1S  N2    C30  C31   114.73  3.000
 S1S  O6    C30  C31   122.64  3.000
 S1S  HN2   N2   C27   117.07  3.000
 S1S  HN2   N2   C30   118.40  3.000
 S1S  C27   N2   C30   124.14  3.000
 S1S  H27   C27  C26   104.07  3.000
 S1S  H27   C27  C28   107.34  3.000
 S1S  C26   C27  C28   111.64  3.000
 S1S  H27   C27  N2    104.82  3.000
 S1S  C26   C27  N2    114.43  3.000
 S1S  C28   C27  N2    113.57  3.000
 S1S  H282  C28  H281  106.95  3.000
 S1S  H282  C28  C29   111.93  3.000
 S1S  H281  C28  C29   107.69  3.000
 S1S  H282  C28  C27   111.19  3.000
 S1S  H281  C28  C27   108.77  3.000
 S1S  C29   C28  C27   110.15  3.000
 S1S  O5    C29  N1    123.02  3.000
 S1S  O5    C29  C28   121.60  3.000
 S1S  N1    C29  C28   115.37  3.000
 S1S  HN12  N1   HN11  117.44  3.000
 S1S  HN12  N1   C29   120.48  3.000
 S1S  HN11  N1   C29   122.07  3.000
 S1S  N     C26  O4    123.65  3.000
 S1S  N     C26  C27   116.17  3.000
 S1S  O4    C26  C27   120.01  3.000
 S1S  HN    N    C25   117.56  3.000
 S1S  HN    N    C26   119.29  3.000
 S1S  C25   N    C26   122.10  3.000
 S1S  H252  C25  H251  106.86  3.000
 S1S  H252  C25  C11   109.82  3.000
 S1S  H251  C25  C11   110.23  3.000
 S1S  H252  C25  N     108.88  3.000
 S1S  H251  C25  N     107.94  3.000
 S1S  C11   C25  N     112.91  3.000
 S1S  H11   C11  C10   108.32  3.000
 S1S  H11   C11  C25   107.55  3.000
 S1S  C10   C11  C25   109.29  3.000
 S1S  H11   C11  C12   108.22  3.000
 S1S  C10   C11  C12   110.70  3.000
 S1S  C25   C11  C12   112.62  3.000
 S1S  H102  C10  H101  106.11  3.000
 S1S  H102  C10  C     110.12  3.000
 S1S  H101  C10  C     109.05  3.000
 S1S  H102  C10  C11   108.83  3.000
 S1S  H101  C10  C11   108.71  3.000
 S1S  C     C10  C11   113.73  3.000
 S1S  C8    C    C1    118.81  3.000
 S1S  C8    C    C10   120.98  3.000
 S1S  C1    C    C10   120.19  3.000
 S1S  HC1   C1   C2    119.01  3.000
 S1S  HC1   C1   C     119.12  3.000
 S1S  C2    C1   C     121.87  3.000
 S1S  HC2   C2   C3    120.37  3.000
 S1S  HC2   C2   C1    119.46  3.000
 S1S  C3    C2   C1    120.16  3.000
 S1S  HC3   C3   C9    119.08  3.000
 S1S  HC3   C3   C2    120.70  3.000
 S1S  C9    C3   C2    120.22  3.000
 S1S  C4    C9   C8    119.46  3.000
 S1S  C4    C9   C3    120.93  3.000
 S1S  C8    C9   C3    119.61  3.000
 S1S  C7    C8   C9    118.04  3.000
 S1S  C7    C8   C     122.65  3.000
 S1S  C9    C8   C     119.32  3.000
 S1S  HC7   C7   C6    118.73  3.000
 S1S  HC7   C7   C8    120.07  3.000
 S1S  C6    C7   C8    121.19  3.000
 S1S  HC6   C6   C5    119.69  3.000
 S1S  HC6   C6   C7    119.80  3.000
 S1S  C5    C6   C7    120.51  3.000
 S1S  HC5   C5   C4    120.28  3.000
 S1S  HC5   C5   C6    119.87  3.000
 S1S  C4    C5   C6    119.85  3.000
 S1S  HC4   C4   C5    120.41  3.000
 S1S  HC4   C4   C9    118.65  3.000
 S1S  C5    C4   C9    120.94  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
 S1S  CONST_01  C19   C18  C17  C16     0.00   0.0  0
 S1S  CONST_02  C19   C20  C21  C16     0.00   0.0  0
 S1S  CONST_03  C20   C21  C16  C17     0.00   0.0  0
 S1S  CONST_04  C20   C19  C18  C17     0.00   0.0  0
 S1S  CONST_05  C21   C16  C17  C18     0.00   0.0  0
 S1S  CONST_06  C21   C20  C19  C18     0.00   0.0  0
 S1S  CONST_07  C3    C2   C1   C       0.00   0.0  0
 S1S  CONST_08  C3    C9   C8   C       0.00   0.0  0
 S1S  CONST_09  C4    C9   C8   C     180.00   0.0  0
 S1S  CONST_10  C6    C7   C8   C     180.00   0.0  0
 S1S  CONST_11  C9    C8   C    C1      0.00   0.0  0
 S1S  CONST_12  C7    C8   C    C1    180.00   0.0  0
 S1S  CONST_13  C9    C3   C2   C1      0.00   0.0  0
 S1S  CONST_14  C8    C    C1   C2      0.00   0.0  0
 S1S  CONST_15  C8    C9   C3   C2      0.00   0.0  0
 S1S  CONST_16  C4    C9   C3   C2    180.00   0.0  0
 S1S  CONST_17  C7    C8   C9   C3    180.00   0.0  0
 S1S  CONST_18  C5    C4   C9   C3    180.00   0.0  0
 S1S  CONST_19  C6    C7   C8   C9      0.00   0.0  0
 S1S  CONST_20  C6    C5   C4   C9      0.00   0.0  0
 S1S  CONST_21  C5    C4   C9   C8      0.00   0.0  0
 S1S  CONST_22  C5    C6   C7   C8      0.00   0.0  0
 S1S  CONST_23  C4    C9   C8   C7      0.00   0.0  0
 S1S  CONST_24  C4    C5   C6   C7      0.00   0.0  0
 S1S  CONST_25  C18   C17  C16  C15   180.00   0.0  0
 S1S  CONST_26  C20   C21  C16  C15   180.00   0.0  0
 S1S  CONST_27  C31   N3   C37  C38   180.00   0.0  0
 S1S  CONST_28  C27   N2   C30  C31   180.00   0.0  0
 S1S  CONST_30  C22   C19  C18  C17   180.00   0.0  0
 S1S  CONST_31  C21   C20  C19  C22   180.00   0.0  0
 S1S  CONST_32  C2    C1   C    C10   180.00   0.0  0
 S1S  CONST_33  C9    C8   C    C10   180.00   0.0  0
 S1S  CONST_34  C7    C8   C    C10     0.00   0.0  0
 S1S  CONST_35  C31   N3   C37  O7      0.00   0.0  0
 S1S  CONST_36  C27   N2   C30  O6      0.00   0.0  0
 S1S  CONST_37  C25   N    C26  O4      0.00   0.0  0
 S1S  CONST_38  H17   C17  C16  C15     0.00   0.0  0
 S1S  CONST_39  H21   C21  C16  C15     0.00   0.0  0
 S1S  CONST_40  H18   C18  C17  C16   180.00   0.0  0
 S1S  CONST_41  H20   C20  C21  C16   180.00   0.0  0
 S1S  CONST_42  HC2   C2   C1   C     180.00   0.0  0
 S1S  CONST_43  HC7   C7   C8   C       0.00   0.0  0
 S1S  CONST_44  HC3   C3   C2   C1    180.00   0.0  0
 S1S  CONST_45  HC1   C1   C2   C3    180.00   0.0  0
 S1S  CONST_46  HC4   C4   C9   C3      0.00   0.0  0
 S1S  CONST_47  HC5   C5   C4   C9    180.00   0.0  0
 S1S  CONST_48  HC6   C6   C7   C8    180.00   0.0  0
 S1S  CONST_49  HN3   N3   C37  C38     0.00   0.0  0
 S1S  CONST_50  HN2   N2   C30  C31     0.00   0.0  0
 S1S  CONST_51  HN    N    C26  C27     0.00   0.0  0
 S1S  CONST_52  HN11  N1   C29  C28     0.00   0.0  0
 S1S  CONST_53  HN12  N1   C29  C28   180.00   0.0  0
 S1S  Var_01    C12   C13  C14  C15   177.33   0.0  0
 S1S  Var_02    C11   C12  C13  C14   127.03  30.0  1
 S1S  Var_03    C32   C31  N3   C37  -171.01  30.0  1
 S1S  Var_04    C33   C32  C31  N3    -68.40  30.0  3
 S1S  Var_05    C35   C36  C31  N3     64.40  30.0  3
 S1S  Var_06    N2    C30  C31  N3    -42.76  30.0  1
 S1S  Var_07    C34   C33  C32  C31   -54.23  30.0  1
 S1S  Var_08    C34   C35  C36  C31    57.30  30.0  1
 S1S  Var_09    C35   C34  C33  C32    54.16  30.0  1
 S1S  Var_10    C36   C35  C34  C33   -55.78  30.0  1
 S1S  Var_11    C11   C25  N    C26    76.61  30.0  1
 S1S  Var_12    C1    C    C10  C11   103.59  30.0  2
 S1S  Var_13    H14   C14  C13  C12    -0.73   0.0  0
 S1S  Var_14    C24   C22  C19  C18   102.68  30.0  2
 S1S  Var_15    C38   C39  C40  O9     12.75  30.0  3
 S1S  Var_16    O3    C24  C22  C19    25.66  30.0  3
 S1S  Var_17    O1    C23  C22  C19  -102.32  30.0  3
 S1S  Var_18    N1    C29  C28  C27  -130.08  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
 S1S  chir_01  C38  C39  C15  C37  negativ
 S1S  chir_02  C15  C14  C16  C38  positiv
 S1S  chir_03  C27  N2   C28  C26  positiv
 S1S  chir_04  C11  C12  C25  C10  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
 S1S  plan-1   C15   0.020
 S1S  plan-1   C16   0.020
 S1S  plan-1   C17   0.020
 S1S  plan-1   C18   0.020
 S1S  plan-1   C19   0.020
 S1S  plan-1   C22   0.020
 S1S  plan-1   C20   0.020
 S1S  plan-1   C21   0.020
 S1S  plan-1   H17   0.020
 S1S  plan-1   H18   0.020
 S1S  plan-1   H20   0.020
 S1S  plan-1   H21   0.020
 S1S  plan-2   O9    0.020
 S1S  plan-2   C40   0.020
 S1S  plan-2   O8    0.020
 S1S  plan-2   C39   0.020
 S1S  plan-3   C22   0.020
 S1S  plan-3   C24   0.020
 S1S  plan-3   O3    0.020
 S1S  plan-3   O2    0.020
 S1S  plan-4   C22   0.020
 S1S  plan-4   C23   0.020
 S1S  plan-4   O1    0.020
 S1S  plan-4   O     0.020
 S1S  plan-5   C15   0.020
 S1S  plan-5   C14   0.020
 S1S  plan-5   C13   0.020
 S1S  plan-5   C12   0.020
 S1S  plan-5   H14   0.020
 S1S  plan-5   H13   0.020
 S1S  plan-6   C10   0.020
 S1S  plan-6   C     0.020
 S1S  plan-6   C1    0.020
 S1S  plan-6   C2    0.020
 S1S  plan-6   C3    0.020
 S1S  plan-6   C9    0.020
 S1S  plan-6   C8    0.020
 S1S  plan-6   C7    0.020
 S1S  plan-6   C6    0.020
 S1S  plan-6   C5    0.020
 S1S  plan-6   C4    0.020
 S1S  plan-6   HC1   0.020
 S1S  plan-6   HC2   0.020
 S1S  plan-6   HC3   0.020
 S1S  plan-6   HC7   0.020
 S1S  plan-6   HC6   0.020
 S1S  plan-6   HC5   0.020
 S1S  plan-6   HC4   0.020
 S1S  plan-7   C31   0.020
 S1S  plan-7   C30   0.020
 S1S  plan-7   O6    0.020
 S1S  plan-7   N2    0.020
 S1S  plan-7   C27   0.020
 S1S  plan-7   HN2   0.020
 S1S  plan-8   C28   0.020
 S1S  plan-8   C29   0.020
 S1S  plan-8   N1    0.020
 S1S  plan-8   O5    0.020
 S1S  plan-8   HN11  0.020
 S1S  plan-8   HN12  0.020
 S1S  plan-9   C27   0.020
 S1S  plan-9   C26   0.020
 S1S  plan-9   O4    0.020
 S1S  plan-9   N     0.020
 S1S  plan-9   C25   0.020
 S1S  plan-9   HN    0.020
 S1S  plan-10  C38   0.020
 S1S  plan-10  C37   0.020
 S1S  plan-10  O7    0.020
 S1S  plan-10  N3    0.020
 S1S  plan-10  C31   0.020
 S1S  plan-10  HN3   0.020

