# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 21:50:31 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C
#
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
 SM9  SM9  N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide  ligand  84  41  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SM9
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
 SM9  C1    C  CH2   0  -0.283  -0.3745   2.2744  -1.1196
 SM9  C2    C  CH1   0   0.018  -0.7177   1.0839  -0.2282
 SM9  C3    C  CH2   0  -0.320  -2.2240   1.0736   0.0250
 SM9  O4    O  OH1   0  -0.624  -0.2657  -0.1332  -0.7585
 SM9  N5    N  N     0  -0.576  -2.6245   0.0133   0.9391
 SM9  C6    C  CH2   0  -0.355  -2.4636   0.2779   2.3640
 SM9  C7    C  CH2   0  -0.134  -3.4732   1.2545   2.9345
 SM9  C8    C  CR6   0  -0.322  -3.0205  -1.8743  -0.9158
 SM9  C9    C  CR6   0   0.208  -1.9818  -2.7641  -0.5692
 SM9  C10   C  CR16  0  -0.334  -1.3778  -3.4906  -1.5889
 SM9  C11   C  CR16  0  -0.209  -1.7592  -3.3358  -2.9092
 SM9  C12   C  CR16  0  -0.322  -2.7617  -2.4429  -3.2294
 SM9  C13   C  CR6   0   0.136  -3.4223  -1.6953  -2.2526
 SM9  C14   C  CH3   0  -0.719  -4.5008  -0.7711  -2.7569
 SM9  C15   C  CH3   0  -0.754  -1.4519  -2.9756   0.8205
 SM9  C16   C  CT    0  -0.083   3.2265   3.1341  -0.3835
 SM9  C17   C  CH2   0  -0.444   3.5114   3.9451  -1.6433
 SM9  C18   C  CH2   0  -0.450   2.7671   3.3706  -2.8408
 SM9  C19   C  CH2   0  -0.280   1.2833   3.2554  -2.5365
 SM9  N20   N  NT    0  -0.415   1.0458   2.4537  -1.3464
 SM9  C21   C  CH2   0  -0.265   1.7111   3.0283  -0.1919
 SM9  C22   C  CH2   0  -0.474   3.8751   3.7410   0.8788
 SM9  C23   C  CH2   0  -0.278   4.5905   2.5904   1.5968
 SM9  N24   N  NT    0  -0.491   4.0740   1.3926   0.9471
 SM9  C25   C  CH2   0  -0.285   3.8454   1.7369  -0.4532
 SM9  C26   C  CR6   0   0.500   4.4820   0.1731   1.3718
 SM9  C27   C  CR66  0   0.007   3.8804  -1.0513   0.9088
 SM9  C28   C  CR66  0   0.232   4.5244  -2.2419   1.3138
 SM9  N29   N  N     0  -0.455   5.5838  -2.2335   2.1680
 SM9  C30   C  CR16  0   0.035   5.9269  -1.0665   2.6297
 SM9  N31   N  N     0  -0.472   5.4403   0.1318   2.2792
 SM9  C32   C  CR16  0  -0.324   2.6769  -1.1362   0.1837
 SM9  C33   C  CR16  0  -0.261   2.1855  -2.3556  -0.2071
 SM9  C34   C  CR16  0  -0.247   2.8795  -3.5345   0.1128
 SM9  C35   C  CR16  0  -0.309   4.0231  -3.4817   0.8671
 SM9  O36   O  O2    0  -0.474  -4.7427   0.6665   2.8919
 SM9  C37   C  CH3   0  -0.687  -7.1089   0.8229   2.7727
 SM9  C38   C  CH2   0  -0.136  -5.8105   1.5837   2.9154
 SM9  S39   S  S     0   1.377  -3.8276  -0.9963   0.4271
 SM9  O40   O  OS    0  -0.655  -4.1046  -1.9449   1.4938
 SM9  O41   O  OS    0  -0.635  -4.9547  -0.2487  -0.1098
 SM9  H1    H  HCH2  0   0.234  -0.8549   2.1161  -2.0922
 SM9  H1A   H  HCH2  0   0.203  -0.8379   3.1835  -0.6998
 SM9  H2    H  HCH1  0   0.235  -0.2084   1.1868   0.7354
 SM9  H3    H  HCH2  0   0.262  -2.5374   2.0471   0.4143
 SM9  H3A   H  HCH2  0   0.258  -2.7452   0.9659  -0.9302
 SM9  HO4   H  HOH1  0   0.437  -0.6686  -0.2732  -1.6223
 SM9  H6    H  HCH2  0   0.273  -2.4883  -0.6608   2.9168
 SM9  H6A   H  HCH2  0   0.267  -1.4598   0.6838   2.5044
 SM9  H7    H  HCH2  0   0.214  -3.1774   1.5106   3.9615
 SM9  H7A   H  HCH2  0   0.200  -3.4537   2.1918   2.3610
 SM9  H10   H  HCR6  0   0.259  -0.5880  -4.1885  -1.3398
 SM9  H11   H  HCR6  0   0.266  -1.2716  -3.9087  -3.6869
 SM9  H12   H  HCR6  0   0.261  -3.0533  -2.3174  -4.2641
 SM9  H14   H  HCH3  0   0.256  -5.4869  -1.0487  -2.3920
 SM9  H14A  H  HCH3  0   0.248  -4.3339   0.2686  -2.4820
 SM9  H14B  H  HCH3  0   0.245  -4.5250  -0.8197  -3.8439
 SM9  H15   H  HCH3  0   0.260  -2.1898  -3.4220   1.4821
 SM9  H15A  H  HCH3  0   0.243  -0.5919  -3.6416   0.7848
 SM9  H15B  H  HCH3  0   0.268  -1.1222  -2.0389   1.2655
 SM9  H17   H  HCH2  0   0.228   3.1870   4.9785  -1.4792
 SM9  H17A  H  HCH2  0   0.235   4.5884   3.9806  -1.8303
 SM9  H18   H  HCH2  0   0.237   2.9049   4.0084  -3.7165
 SM9  H18A  H  HCH2  0   0.226   3.1664   2.3856  -3.0999
 SM9  H19   H  HCH2  0   0.185   0.8620   4.2712  -2.4249
 SM9  H19A  H  HCH2  0   0.237   0.7652   2.7901  -3.3780
 SM9  H21   H  HCH2  0   0.239   1.5048   2.4129   0.6877
 SM9  H21A  H  HCH2  0   0.206   1.3185   4.0381   0.0319
 SM9  H22   H  HCH2  0   0.251   4.5867   4.5260   0.6201
 SM9  H22A  H  HCH2  0   0.248   3.1214   4.2027   1.5198
 SM9  H23   H  HCH2  0   0.232   5.6756   2.6655   1.4725
 SM9  H23A  H  HCH2  0   0.252   4.3884   2.5595   2.6664
 SM9  H25   H  HCH2  0   0.263   3.2109   1.0303  -0.9759
 SM9  H25A  H  HCH2  0   0.246   4.8072   1.7731  -0.9837
 SM9  H30   H  HCR6  0   0.248   6.7224  -1.0443   3.3681
 SM9  H32   H  HCR6  0   0.284   2.0992  -0.2526  -0.0423
 SM9  H33   H  HCR6  0   0.263   1.2487  -2.4025  -0.7451
 SM9  H34   H  HCR6  0   0.263   2.4912  -4.4918  -0.2109
 SM9  H35   H  HCR6  0   0.260   4.5435  -4.3846   1.1596
 SM9  H37   H  HCH3  0   0.225  -7.9503   1.5155   2.7739
 SM9  H37A  H  HCH3  0   0.231  -7.1269   0.2653   1.8365
 SM9  H37B  H  HCH3  0   0.224  -7.2524   0.1209   3.5952
 SM9  H38   H  HCH2  0   0.194  -5.8086   2.1617   3.8501
 SM9  H38A  H  HCH2  0   0.195  -5.7068   2.3072   2.0955

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
 SM9  C2   C1    single    1.526  0.020  1.526
 SM9  N20  C1    single    1.449  0.020  1.449
 SM9  C1   H1    single    0.970  0.020  1.090
 SM9  C1   H1A   single    0.970  0.020  1.090
 SM9  O4   C2    single    1.402  0.020  1.402
 SM9  C2   C3    single    1.527  0.020  1.527
 SM9  C2   H2    single    0.970  0.020  1.090
 SM9  N5   C3    single    1.456  0.020  1.456
 SM9  C3   H3    single    0.970  0.020  1.090
 SM9  C3   H3A   single    0.970  0.020  1.090
 SM9  O4   HO4   single    0.850  0.020  0.980
 SM9  C6   N5    single    1.458  0.020  1.458
 SM9  S39  N5    single    1.652  0.020  1.652
 SM9  C6   C7    single    1.516  0.020  1.516
 SM9  C6   H6    single    0.970  0.020  1.090
 SM9  C6   H6A   single    0.970  0.020  1.090
 SM9  O36  C7    single    1.400  0.020  1.400
 SM9  C7   H7    single    0.970  0.020  1.090
 SM9  C7   H7A   single    0.970  0.020  1.090
 SM9  C13  C8    aromatic  1.407  0.020  1.407
 SM9  C8   C9    aromatic  1.411  0.020  1.411
 SM9  C8   S39   single    1.796  0.020  1.796
 SM9  C10  C9    aromatic  1.390  0.020  1.390
 SM9  C9   C15   single    1.502  0.020  1.502
 SM9  C11  C10   aromatic  1.383  0.020  1.383
 SM9  C10  H10   single    0.930  0.020  1.080
 SM9  C12  C11   aromatic  1.380  0.020  1.380
 SM9  C11  H11   single    0.930  0.020  1.080
 SM9  C12  C13   aromatic  1.396  0.020  1.396
 SM9  C12  H12   single    0.930  0.020  1.080
 SM9  C14  C13   single    1.507  0.020  1.507
 SM9  C14  H14   single    0.970  0.020  1.090
 SM9  C14  H14A  single    0.970  0.020  1.090
 SM9  C14  H14B  single    0.970  0.020  1.090
 SM9  C15  H15   single    0.970  0.020  1.090
 SM9  C15  H15A  single    0.970  0.020  1.090
 SM9  C15  H15B  single    0.970  0.020  1.090
 SM9  C25  C16   single    1.530  0.020  1.530
 SM9  C22  C16   single    1.543  0.020  1.543
 SM9  C16  C21   single    1.531  0.020  1.531
 SM9  C16  C17   single    1.525  0.020  1.525
 SM9  C17  C18   single    1.522  0.020  1.522
 SM9  C17  H17   single    0.970  0.020  1.090
 SM9  C17  H17A  single    0.970  0.020  1.090
 SM9  C18  C19   single    1.519  0.020  1.519
 SM9  C18  H18   single    0.970  0.020  1.090
 SM9  C18  H18A  single    0.970  0.020  1.090
 SM9  N20  C19   single    1.454  0.020  1.454
 SM9  C19  H19   single    0.970  0.020  1.090
 SM9  C19  H19A  single    0.970  0.020  1.090
 SM9  C21  N20   single    1.451  0.020  1.451
 SM9  C21  H21   single    0.970  0.020  1.090
 SM9  C21  H21A  single    0.970  0.020  1.090
 SM9  C23  C22   single    1.533  0.020  1.533
 SM9  C22  H22   single    0.970  0.020  1.090
 SM9  C22  H22A  single    0.970  0.020  1.090
 SM9  N24  C23   single    1.457  0.020  1.457
 SM9  C23  H23   single    0.970  0.020  1.090
 SM9  C23  H23A  single    0.970  0.020  1.090
 SM9  C26  N24   single    1.354  0.020  1.354
 SM9  N24  C25   single    1.460  0.020  1.460
 SM9  C25  H25   single    0.970  0.020  1.090
 SM9  C25  H25A  single    0.970  0.020  1.090
 SM9  N31  C26   aromatic  1.320  0.020  1.320
 SM9  C27  C26   aromatic  1.441  0.020  1.441
 SM9  C28  C27   aromatic  1.413  0.020  1.413
 SM9  C27  C32   aromatic  1.408  0.020  1.408
 SM9  N29  C28   aromatic  1.361  0.020  1.361
 SM9  C35  C28   aromatic  1.410  0.020  1.410
 SM9  N29  C30   aromatic  1.301  0.020  1.301
 SM9  C30  N31   aromatic  1.340  0.020  1.340
 SM9  C30  H30   single    0.930  0.020  1.080
 SM9  C33  C32   aromatic  1.372  0.020  1.372
 SM9  C32  H32   single    0.930  0.020  1.080
 SM9  C34  C33   aromatic  1.405  0.020  1.405
 SM9  C33  H33   single    0.930  0.020  1.080
 SM9  C35  C34   aromatic  1.371  0.020  1.371
 SM9  C34  H34   single    0.930  0.020  1.080
 SM9  C35  H35   single    0.930  0.020  1.080
 SM9  O36  C38   single    1.408  0.020  1.408
 SM9  C37  C38   single    1.512  0.020  1.512
 SM9  C37  H37   single    0.970  0.020  1.090
 SM9  C37  H37A  single    0.970  0.020  1.090
 SM9  C37  H37B  single    0.970  0.020  1.090
 SM9  C38  H38   single    0.970  0.020  1.090
 SM9  C38  H38A  single    0.970  0.020  1.090
 SM9  O41  S39   double    1.455  0.020  1.455
 SM9  S39  O40   double    1.454  0.020  1.454

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
 SM9  H1A   C1   H1    105.82  3.000
 SM9  H1A   C1   N20   111.66  3.000
 SM9  H1    C1   N20   107.96  3.000
 SM9  H1A   C1   C2    109.03  3.000
 SM9  H1    C1   C2    107.88  3.000
 SM9  N20   C1   C2    114.09  3.000
 SM9  H2    C2   O4    105.34  3.000
 SM9  H2    C2   C3    108.27  3.000
 SM9  O4    C2   C3    112.00  3.000
 SM9  H2    C2   C1    109.64  3.000
 SM9  C3    C2   C1    108.89  3.000
 SM9  O4    C2   C1    112.56  3.000
 SM9  H3A   C3   H3    105.18  3.000
 SM9  H3A   C3   N5    110.22  3.000
 SM9  H3    C3   N5    110.23  3.000
 SM9  H3A   C3   C2    109.02  3.000
 SM9  H3    C3   C2    109.60  3.000
 SM9  N5    C3   C2    112.34  3.000
 SM9  HO4   O4   C2    109.29  3.000
 SM9  S39   N5   C6    119.61  3.000
 SM9  S39   N5   C3    116.80  3.000
 SM9  C6    N5   C3    116.81  3.000
 SM9  H6A   C6   H6    106.01  3.000
 SM9  H6A   C6   C7    108.93  3.000
 SM9  H6    C6   C7    110.43  3.000
 SM9  H6A   C6   N5    107.13  3.000
 SM9  H6    C6   N5    109.69  3.000
 SM9  C7    C6   N5    114.27  3.000
 SM9  H7A   C7   H7    106.51  3.000
 SM9  H7A   C7   O36   111.00  3.000
 SM9  H7    C7   O36   111.75  3.000
 SM9  H7A   C7   C6    109.95  3.000
 SM9  H7    C7   C6    108.81  3.000
 SM9  O36   C7   C6    108.78  3.000
 SM9  S39   C8   C13   121.31  3.000
 SM9  S39   C8   C9    117.10  3.000
 SM9  C13   C8   C9    121.58  3.000
 SM9  C15   C9   C10   116.85  3.000
 SM9  C15   C9   C8    125.15  3.000
 SM9  C10   C9   C8    117.99  3.000
 SM9  H10   C10  C11   119.53  3.000
 SM9  H10   C10  C9    119.01  3.000
 SM9  C11   C10  C9    121.47  3.000
 SM9  H11   C11  C12   120.21  3.000
 SM9  H11   C11  C10   120.17  3.000
 SM9  C12   C11  C10   119.62  3.000
 SM9  H12   C12  C13   118.64  3.000
 SM9  H12   C12  C11   119.51  3.000
 SM9  C13   C12  C11   121.85  3.000
 SM9  C14   C13  C12   115.65  3.000
 SM9  C14   C13  C8    126.88  3.000
 SM9  C12   C13  C8    117.47  3.000
 SM9  H14B  C14  H14A  107.36  3.000
 SM9  H14B  C14  H14   107.67  3.000
 SM9  H14A  C14  H14   107.35  3.000
 SM9  H14B  C14  C13   108.83  3.000
 SM9  H14A  C14  C13   113.05  3.000
 SM9  H14   C14  C13   112.34  3.000
 SM9  H15B  C15  H15A  107.51  3.000
 SM9  H15B  C15  H15   108.08  3.000
 SM9  H15A  C15  H15   107.77  3.000
 SM9  H15B  C15  C9    111.34  3.000
 SM9  H15A  C15  C9    109.54  3.000
 SM9  H15   C15  C9    112.42  3.000
 SM9  C25   C16  C22   103.09  3.000
 SM9  C22   C16  C21   109.92  3.000
 SM9  C25   C16  C21   110.06  3.000
 SM9  C21   C16  C17   108.96  3.000
 SM9  C22   C16  C17   112.83  3.000
 SM9  C25   C16  C17   111.86  3.000
 SM9  H17A  C17  H17   106.65  3.000
 SM9  H17A  C17  C18   111.05  3.000
 SM9  H17   C17  C18   109.21  3.000
 SM9  H17A  C17  C16   110.03  3.000
 SM9  H17   C17  C16   108.82  3.000
 SM9  C18   C17  C16   110.97  3.000
 SM9  H18A  C18  H18   106.85  3.000
 SM9  H18A  C18  C19   109.61  3.000
 SM9  H18   C18  C19   109.15  3.000
 SM9  H18A  C18  C17   110.34  3.000
 SM9  H18   C18  C17   110.41  3.000
 SM9  C19   C18  C17   110.40  3.000
 SM9  H19A  C19  H19   106.77  3.000
 SM9  H19A  C19  N20   108.55  3.000
 SM9  H19   C19  N20   111.20  3.000
 SM9  H19A  C19  C18   109.96  3.000
 SM9  H19   C19  C18   108.83  3.000
 SM9  N20   C19  C18   111.42  3.000
 SM9  C21   N20  C19   110.97  3.000
 SM9  C21   N20  C1    111.95  3.000
 SM9  C19   N20  C1    110.87  3.000
 SM9  H21A  C21  H21   106.51  3.000
 SM9  H21A  C21  N20   111.08  3.000
 SM9  H21   C21  N20   109.31  3.000
 SM9  H21A  C21  C16   108.27  3.000
 SM9  H21   C21  C16   109.05  3.000
 SM9  N20   C21  C16   112.44  3.000
 SM9  H22A  C22  H22   106.57  3.000
 SM9  H22A  C22  C23   111.38  3.000
 SM9  H22   C22  C23   110.29  3.000
 SM9  H22A  C22  C16   110.88  3.000
 SM9  H22   C22  C16   111.30  3.000
 SM9  C23   C22  C16   106.50  3.000
 SM9  H23A  C23  H23   107.30  3.000
 SM9  H23A  C23  N24   110.42  3.000
 SM9  H23   C23  N24   110.92  3.000
 SM9  H23A  C23  C22   113.24  3.000
 SM9  H23   C23  C22   110.96  3.000
 SM9  N24   C23  C22   104.04  3.000
 SM9  C26   N24  C25   124.08  3.000
 SM9  C25   N24  C23   106.81  3.000
 SM9  C26   N24  C23   119.57  3.000
 SM9  H25A  C25  H25   107.51  3.000
 SM9  H25A  C25  N24   109.49  3.000
 SM9  H25   C25  N24   113.60  3.000
 SM9  H25A  C25  C16   110.24  3.000
 SM9  H25   C25  C16   112.37  3.000
 SM9  N24   C25  C16   103.59  3.000
 SM9  N31   C26  C27   119.82  3.000
 SM9  C27   C26  N24   122.60  3.000
 SM9  N31   C26  N24   117.54  3.000
 SM9  C32   C27  C28   119.11  3.000
 SM9  C32   C27  C26   125.02  3.000
 SM9  C28   C27  C26   115.71  3.000
 SM9  C35   C28  N29   118.76  3.000
 SM9  C35   C28  C27   119.22  3.000
 SM9  N29   C28  C27   121.97  3.000
 SM9  C30   N29  C28   115.70  3.000
 SM9  H30   C30  N31   115.20  3.000
 SM9  H30   C30  N29   116.93  3.000
 SM9  N31   C30  N29   127.84  3.000
 SM9  C30   N31  C26   118.12  3.000
 SM9  H32   C32  C33   118.44  3.000
 SM9  H32   C32  C27   121.07  3.000
 SM9  C33   C32  C27   120.45  3.000
 SM9  H33   C33  C34   120.32  3.000
 SM9  H33   C33  C32   119.39  3.000
 SM9  C34   C33  C32   120.27  3.000
 SM9  H34   C34  C35   119.85  3.000
 SM9  H34   C34  C33   119.79  3.000
 SM9  C35   C34  C33   120.34  3.000
 SM9  H35   C35  C34   121.17  3.000
 SM9  H35   C35  C28   118.48  3.000
 SM9  C34   C35  C28   120.31  3.000
 SM9  C38   O36  C7    114.44  3.000
 SM9  H37B  C37  H37A  108.44  3.000
 SM9  H37B  C37  H37   107.86  3.000
 SM9  H37A  C37  H37   108.26  3.000
 SM9  H37B  C37  C38   111.45  3.000
 SM9  H37A  C37  C38   110.65  3.000
 SM9  H37   C37  C38   110.07  3.000
 SM9  H38A  C38  H38   106.76  3.000
 SM9  H38A  C38  C37   110.00  3.000
 SM9  H38   C38  C37   110.27  3.000
 SM9  H38A  C38  O36   110.19  3.000
 SM9  H38   C38  O36   110.83  3.000
 SM9  C37   C38  O36   108.78  3.000
 SM9  O41   S39  O40   117.28  3.000
 SM9  O40   S39  C8    108.37  3.000
 SM9  O41   S39  C8    108.86  3.000
 SM9  O40   S39  N5    108.07  3.000
 SM9  O41   S39  N5    111.37  3.000
 SM9  C8    S39  N5    101.73  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
 SM9  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 SM9  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 SM9  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 SM9  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 SM9  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 SM9  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 SM9  CONST_07  N29  C30  N31  C26     0.00   0.0  0
 SM9  CONST_08  N29  C28  C27  C26     0.00   0.0  0
 SM9  CONST_09  C35  C28  C27  C26   180.00   0.0  0
 SM9  CONST_10  C33  C32  C27  C26   180.00   0.0  0
 SM9  CONST_11  C30  N31  C26  C27     0.00   0.0  0
 SM9  CONST_12  C30  N29  C28  C27     0.00   0.0  0
 SM9  CONST_13  C34  C35  C28  C27     0.00   0.0  0
 SM9  CONST_14  C34  C33  C32  C27     0.00   0.0  0
 SM9  CONST_15  N31  C26  C27  C28     0.00   0.0  0
 SM9  CONST_16  C33  C32  C27  C28     0.00   0.0  0
 SM9  CONST_17  N31  C30  N29  C28     0.00   0.0  0
 SM9  CONST_18  C33  C34  C35  C28     0.00   0.0  0
 SM9  CONST_19  C32  C27  C28  N29   180.00   0.0  0
 SM9  CONST_20  C34  C35  C28  N29   180.00   0.0  0
 SM9  CONST_21  C35  C28  N29  C30   180.00   0.0  0
 SM9  CONST_22  C32  C27  C26  N31   180.00   0.0  0
 SM9  CONST_23  C35  C28  C27  C32     0.00   0.0  0
 SM9  CONST_24  C35  C34  C33  C32     0.00   0.0  0
 SM9  CONST_25  C30  N31  C26  N24   180.00   0.0  0
 SM9  CONST_26  C28  C27  C26  N24   180.00   0.0  0
 SM9  CONST_27  C32  C27  C26  N24     0.00   0.0  0
 SM9  CONST_28  C14  C13  C8   C9    180.00   0.0  0
 SM9  CONST_29  S39  C8   C9   C10   180.00   0.0  0
 SM9  CONST_30  C15  C9   C10  C11   180.00   0.0  0
 SM9  CONST_31  C14  C13  C12  C11   180.00   0.0  0
 SM9  CONST_32  S39  C8   C13  C12   180.00   0.0  0
 SM9  CONST_33  C15  C9   C8   C13   180.00   0.0  0
 SM9  CONST_34  H12  C12  C13  C8    180.00   0.0  0
 SM9  CONST_35  H10  C10  C9   C8    180.00   0.0  0
 SM9  CONST_36  H11  C11  C10  C9    180.00   0.0  0
 SM9  CONST_37  H30  C30  N31  C26   180.00   0.0  0
 SM9  CONST_38  H32  C32  C27  C26     0.00   0.0  0
 SM9  CONST_39  H35  C35  C28  C27   180.00   0.0  0
 SM9  CONST_40  H33  C33  C32  C27   180.00   0.0  0
 SM9  CONST_41  H34  C34  C35  C28   180.00   0.0  0
 SM9  Var_01    C23  N24  C25  C16   -41.61  30.0  1
 SM9  Var_02    N24  C23  C22  C16   -13.19  30.0  1
 SM9  Var_03    C19  N20  C21  C16   -59.45  30.0  1
 SM9  Var_04    C19  C18  C17  C16    54.12  30.0  1
 SM9  Var_05    N20  C19  C18  C17   -56.38  30.0  1
 SM9  Var_06    C21  N20  C19  C18    58.88  30.0  1
 SM9  Var_07    N31  C26  N24  C23    -6.57  30.0  2
 SM9  Var_08    C13  C8   S39  N5   -112.41  30.0  2
 SM9  Var_09    H14  C14  C13  C8    -64.34  30.0  2
 SM9  Var_10    H15  C15  C9   C8     65.71  30.0  2
 SM9  Var_11    C8   S39  N5   C3     67.91  30.0  3
 SM9  Var_12    C6   N5   C3   C2     81.68  30.0  2
 SM9  Var_13    C7   C6   N5   C3     73.21  30.0  1
 SM9  Var_14    O36  C7   C6   N5     66.91  30.0  3
 SM9  Var_15    C37  C38  O36  C7    176.30  30.0  3
 SM9  Var_16    H37  C37  C38  O36  -179.19  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
 SM9  chir_01  C2   C1   O4   C3   positiv
 SM9  chir_02  C16  C22  C21  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
 SM9  plan-1  C8   0.020
 SM9  plan-1  C9   0.020
 SM9  plan-1  C10  0.020
 SM9  plan-1  C11  0.020
 SM9  plan-1  C12  0.020
 SM9  plan-1  C13  0.020
 SM9  plan-1  C14  0.020
 SM9  plan-1  C15  0.020
 SM9  plan-1  S39  0.020
 SM9  plan-1  H10  0.020
 SM9  plan-1  H11  0.020
 SM9  plan-1  H12  0.020
 SM9  plan-2  N24  0.020
 SM9  plan-2  C26  0.020
 SM9  plan-2  C27  0.020
 SM9  plan-2  C28  0.020
 SM9  plan-2  N29  0.020
 SM9  plan-2  C30  0.020
 SM9  plan-2  N31  0.020
 SM9  plan-2  C32  0.020
 SM9  plan-2  C33  0.020
 SM9  plan-2  C34  0.020
 SM9  plan-2  C35  0.020
 SM9  plan-2  H30  0.020
 SM9  plan-2  H32  0.020
 SM9  plan-2  H33  0.020
 SM9  plan-2  H34  0.020
 SM9  plan-2  H35  0.020

