# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:21:29 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCN(C[C@@H](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
#
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
 SMH  SMH  N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide  ligand  76  38  .  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_SMH
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
 SMH  C1    C  CR6   0   0.352   2.0015  -1.2131  -3.1719
 SMH  C2    C  CR16  0  -0.363   1.9780   0.1517  -2.8694
 SMH  C3    C  CR16  0  -0.315   2.7229   0.6582  -1.8216
 SMH  C4    C  CR66  0   0.367   3.5193  -0.1878  -1.0576
 SMH  C5    C  CR66  0  -0.126   3.5574  -1.5519  -1.3606
 SMH  C6    C  CR16  0  -0.372   2.7933  -2.0571  -2.4143
 SMH  O7    O  O     0  -0.479   4.2293   0.3372  -0.0425
 SMH  C8    C  CR6   0   0.151   4.4421  -0.5300   1.0795
 SMH  C9    C  C     0  -0.573   5.1473  -1.7871   0.5889
 SMH  C10   C  CR6   0   0.398   4.4060  -2.4459  -0.5498
 SMH  C11   C  CH2   0  -0.292   3.0961  -0.8670   1.7270
 SMH  N12   N  NT    0  -0.401   2.4142   0.3374   2.1186
 SMH  C13   C  CH2   0  -0.280   3.1314   1.0256   3.1679
 SMH  C14   C  CH2   0  -0.434   4.5050   1.4431   2.6554
 SMH  C15   C  CH2   0  -0.445   5.2753   0.2554   2.0817
 SMH  O16   O  OH1   0  -0.637   1.2682  -1.7490  -4.1721
 SMH  O17   O  O     0  -0.398   4.5226  -3.6290  -0.7945
 SMH  C18   C  CH2   0  -0.288   0.9945   0.1493   2.3022
 SMH  C19   C  CH1   0   0.033   0.2707   0.2081   0.9544
 SMH  O20   O  OH1   0  -0.633   0.2548   1.5011   0.4114
 SMH  C21   C  CH2   0  -0.331  -1.1281  -0.3896   1.0780
 SMH  N22   N  N     0  -0.574  -1.8259  -0.4253  -0.2000
 SMH  C23   C  CH2   0  -0.357  -1.4040  -1.4176  -1.1788
 SMH  C24   C  CH2   0  -0.136  -1.7540  -2.8432  -0.8000
 SMH  C25   C  CR6   0  -0.326  -3.1340   1.8857   0.0759
 SMH  C26   C  CR6   0   0.199  -2.4683   2.6124  -0.9345
 SMH  C27   C  CR16  0  -0.329  -2.3027   3.9808  -0.7526
 SMH  C28   C  CR16  0  -0.206  -2.7657   4.6192   0.3835
 SMH  C29   C  CR16  0  -0.322  -3.4030   3.8876   1.3650
 SMH  C30   C  CR6   0   0.138  -3.6056   2.5117   1.2445
 SMH  C31   C  CH3   0  -0.717  -4.3026   1.8476   2.4039
 SMH  C32   C  CH3   0  -0.762  -1.9004   2.0239  -2.1951
 SMH  S33   S  S     0   1.384  -3.3782   0.1294  -0.2088
 SMH  O34   O  OS    0  -0.657  -3.9159  -0.0487  -1.5490
 SMH  O35   O  OS    0  -0.634  -4.1415  -0.4336   0.8946
 SMH  O36   O  O2    0  -0.477  -3.1485  -2.9709  -0.7599
 SMH  C37   C  CH3   0  -0.690  -5.1310  -3.9251   0.1423
 SMH  C38   C  CH2   0  -0.138  -3.6197  -3.9314   0.1570
 SMH  H2    H  HCR6  0   0.280   1.3565   0.8266  -3.4471
 SMH  H3    H  HCR6  0   0.269   2.6690   1.7094  -1.5746
 SMH  H6    H  HCR6  0   0.272   2.8214  -3.1166  -2.6373
 SMH  H9    H  H     0   0.296   6.1490  -1.5288   0.2231
 SMH  H9A   H  H     0   0.280   5.2839  -2.5064   1.3988
 SMH  H11   H  HCH2  0   0.247   2.4657  -1.4365   1.0398
 SMH  H11A  H  HCH2  0   0.222   3.2885  -1.5425   2.5807
 SMH  H13   H  HCH2  0   0.237   2.5670   1.9116   3.4659
 SMH  H13A  H  HCH2  0   0.185   3.2468   0.3987   4.0707
 SMH  H14   H  HCH2  0   0.227   4.3773   2.2103   1.8896
 SMH  H14A  H  HCH2  0   0.234   5.0798   1.8924   3.4675
 SMH  H15   H  HCH2  0   0.234   5.5492  -0.4265   2.8923
 SMH  H15A  H  HCH2  0   0.248   6.2101   0.5808   1.6179
 SMH  HO16  H  HOH1  0   0.473   0.7883  -1.0617  -4.6464
 SMH  H18   H  HCH2  0   0.207   0.7582  -0.7980   2.8129
 SMH  H18A  H  HCH2  0   0.239   0.6037   0.9425   2.9467
 SMH  H19   H  HCH1  0   0.222   0.8423  -0.3899   0.2375
 SMH  HO20  H  HOH1  0   0.435  -0.2901   2.0660   0.9700
 SMH  H21   H  HCH2  0   0.258  -1.0574  -1.3939   1.5077
 SMH  H21A  H  HCH2  0   0.263  -1.7031   0.1959   1.8016
 SMH  H23   H  HCH2  0   0.276  -1.8261  -1.1649  -2.1507
 SMH  H23A  H  HCH2  0   0.257  -0.3211  -1.3325  -1.2913
 SMH  H24   H  HCH2  0   0.217  -1.3055  -3.5263  -1.5342
 SMH  H24A  H  HCH2  0   0.203  -1.3039  -3.0918   0.1703
 SMH  H27   H  HCR6  0   0.261  -1.7917   4.5499  -1.5187
 SMH  H28   H  HCR6  0   0.266  -2.6239   5.6850   0.5057
 SMH  H29   H  HCR6  0   0.261  -3.7591   4.3869   2.2569
 SMH  H31   H  HCH3  0   0.254  -5.2601   1.4158   2.1220
 SMH  H31A  H  HCH3  0   0.250  -3.7052   1.0559   2.8514
 SMH  H31B  H  HCH3  0   0.245  -4.4873   2.5929   3.1753
 SMH  H32   H  HCH3  0   0.257  -2.6669   1.5923  -2.8338
 SMH  H32A  H  HCH3  0   0.250  -1.3948   2.8034  -2.7616
 SMH  H32B  H  HCH3  0   0.272  -1.1662   1.2501  -1.9768
 SMH  H37   H  HCH3  0   0.225  -5.5231  -4.1943  -0.8391
 SMH  H37A  H  HCH3  0   0.227  -5.5105  -4.6489   0.8635
 SMH  H37B  H  HCH3  0   0.232  -5.5166  -2.9420   0.4114
 SMH  H38   H  HCH2  0   0.196  -3.2433  -4.9317  -0.0963
 SMH  H38A  H  HCH2  0   0.195  -3.2537  -3.7003   1.1666

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
 SMH  O16  C1    single    1.351  0.020  1.351
 SMH  C1   C2    aromatic  1.398  0.020  1.398
 SMH  C1   C6    aromatic  1.383  0.020  1.383
 SMH  C2   C3    aromatic  1.382  0.020  1.382
 SMH  C2   H2    single    0.930  0.020  1.080
 SMH  C3   C4    aromatic  1.391  0.020  1.391
 SMH  C3   H3    single    0.930  0.020  1.080
 SMH  C5   C4    aromatic  1.398  0.020  1.398
 SMH  C4   O7    single    1.345  0.020  1.345
 SMH  C6   C5    aromatic  1.396  0.020  1.396
 SMH  C5   C10   single    1.475  0.020  1.475
 SMH  C6   H6    single    0.930  0.020  1.080
 SMH  O7   C8    single    1.434  0.020  1.434
 SMH  C9   C8    single    1.523  0.020  1.523
 SMH  C8   C11   single    1.531  0.020  1.531
 SMH  C8   C15   single    1.522  0.020  1.522
 SMH  C10  C9    single    1.510  0.020  1.510
 SMH  C9   H9    single    0.970  0.020  1.090
 SMH  C9   H9A   single    0.970  0.020  1.090
 SMH  O17  C10   double    1.214  0.020  1.214
 SMH  C11  N12   single    1.438  0.020  1.438
 SMH  C11  H11   single    0.970  0.020  1.090
 SMH  C11  H11A  single    0.970  0.020  1.090
 SMH  N12  C18   single    1.444  0.020  1.444
 SMH  N12  C13   single    1.445  0.020  1.445
 SMH  C14  C13   single    1.524  0.020  1.524
 SMH  C13  H13   single    0.970  0.020  1.090
 SMH  C13  H13A  single    0.970  0.020  1.090
 SMH  C15  C14   single    1.527  0.020  1.527
 SMH  C14  H14   single    0.970  0.020  1.090
 SMH  C14  H14A  single    0.970  0.020  1.090
 SMH  C15  H15   single    0.970  0.020  1.090
 SMH  C15  H15A  single    0.970  0.020  1.090
 SMH  O16  HO16  single    0.850  0.020  0.980
 SMH  C19  C18   single    1.531  0.020  1.531
 SMH  C18  H18   single    0.970  0.020  1.090
 SMH  C18  H18A  single    0.970  0.020  1.090
 SMH  O20  C19   single    1.402  0.020  1.402
 SMH  C19  C21   single    1.526  0.020  1.526
 SMH  C19  H19   single    0.970  0.020  1.090
 SMH  O20  HO20  single    0.850  0.020  0.980
 SMH  N22  C21   single    1.456  0.020  1.456
 SMH  C21  H21   single    0.970  0.020  1.090
 SMH  C21  H21A  single    0.970  0.020  1.090
 SMH  C23  N22   single    1.456  0.020  1.456
 SMH  S33  N22   single    1.649  0.020  1.649
 SMH  C23  C24   single    1.516  0.020  1.516
 SMH  C23  H23   single    0.970  0.020  1.090
 SMH  C23  H23A  single    0.970  0.020  1.090
 SMH  O36  C24   single    1.401  0.020  1.401
 SMH  C24  H24   single    0.970  0.020  1.090
 SMH  C24  H24A  single    0.970  0.020  1.090
 SMH  C30  C25   aromatic  1.407  0.020  1.407
 SMH  C25  C26   aromatic  1.411  0.020  1.411
 SMH  C25  S33   single    1.796  0.020  1.796
 SMH  C27  C26   aromatic  1.390  0.020  1.390
 SMH  C26  C32   single    1.503  0.020  1.503
 SMH  C28  C27   aromatic  1.383  0.020  1.383
 SMH  C27  H27   single    0.930  0.020  1.080
 SMH  C29  C28   aromatic  1.380  0.020  1.380
 SMH  C28  H28   single    0.930  0.020  1.080
 SMH  C29  C30   aromatic  1.396  0.020  1.396
 SMH  C29  H29   single    0.930  0.020  1.080
 SMH  C31  C30   single    1.507  0.020  1.507
 SMH  C31  H31   single    0.970  0.020  1.090
 SMH  C31  H31A  single    0.970  0.020  1.090
 SMH  C31  H31B  single    0.970  0.020  1.090
 SMH  C32  H32   single    0.970  0.020  1.090
 SMH  C32  H32A  single    0.970  0.020  1.090
 SMH  C32  H32B  single    0.970  0.020  1.090
 SMH  O35  S33   double    1.455  0.020  1.455
 SMH  S33  O34   double    1.455  0.020  1.455
 SMH  O36  C38   single    1.409  0.020  1.409
 SMH  C37  C38   single    1.511  0.020  1.511
 SMH  C37  H37   single    0.970  0.020  1.090
 SMH  C37  H37A  single    0.970  0.020  1.090
 SMH  C37  H37B  single    0.970  0.020  1.090
 SMH  C38  H38   single    0.970  0.020  1.090
 SMH  C38  H38A  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
 SMH  O16   C1   C6    118.30  3.000
 SMH  C6    C1   C2    119.12  3.000
 SMH  O16   C1   C2    122.57  3.000
 SMH  H2    C2   C3    119.00  3.000
 SMH  H2    C2   C1    120.13  3.000
 SMH  C3    C2   C1    120.86  3.000
 SMH  H3    C3   C4    119.64  3.000
 SMH  H3    C3   C2    120.19  3.000
 SMH  C4    C3   C2    120.16  3.000
 SMH  O7    C4   C5    122.00  3.000
 SMH  O7    C4   C3    118.64  3.000
 SMH  C5    C4   C3    119.35  3.000
 SMH  C10   C5   C6    120.68  3.000
 SMH  C10   C5   C4    119.20  3.000
 SMH  C6    C5   C4    120.12  3.000
 SMH  H6    C6   C5    119.68  3.000
 SMH  H6    C6   C1    119.93  3.000
 SMH  C5    C6   C1    120.39  3.000
 SMH  C8    O7   C4    115.64  3.000
 SMH  C15   C8   C11   108.44  3.000
 SMH  C15   C8   C9    112.63  3.000
 SMH  C11   C8   C9    111.20  3.000
 SMH  C15   C8   O7    106.53  3.000
 SMH  C11   C8   O7    109.48  3.000
 SMH  C9    C8   O7    108.42  3.000
 SMH  H9A   C9   H9    106.75  3.000
 SMH  H9A   C9   C10   109.48  3.000
 SMH  H9    C9   C10   107.43  3.000
 SMH  H9A   C9   C8    111.27  3.000
 SMH  H9    C9   C8    109.62  3.000
 SMH  C10   C9   C8    112.08  3.000
 SMH  O17   C10  C9    122.01  3.000
 SMH  O17   C10  C5    122.35  3.000
 SMH  C9    C10  C5    115.62  3.000
 SMH  H11A  C11  H11   105.52  3.000
 SMH  H11A  C11  N12   112.58  3.000
 SMH  H11   C11  N12   109.52  3.000
 SMH  H11A  C11  C8    107.94  3.000
 SMH  H11   C11  C8    110.85  3.000
 SMH  N12   C11  C8    110.34  3.000
 SMH  C18   N12  C13   117.23  3.000
 SMH  C13   N12  C11   111.16  3.000
 SMH  C18   N12  C11   113.06  3.000
 SMH  H13A  C13  H13   106.93  3.000
 SMH  H13A  C13  C14   109.63  3.000
 SMH  H13   C13  C14   109.59  3.000
 SMH  H13A  C13  N12   112.02  3.000
 SMH  H13   C13  N12   109.15  3.000
 SMH  C14   C13  N12   109.48  3.000
 SMH  H14A  C14  H14   107.11  3.000
 SMH  H14A  C14  C15   109.51  3.000
 SMH  H14   C14  C15   110.00  3.000
 SMH  H14A  C14  C13   109.70  3.000
 SMH  H14   C14  C13   108.84  3.000
 SMH  C15   C14  C13   111.58  3.000
 SMH  H15A  C15  H15   106.60  3.000
 SMH  H15A  C15  C14   111.05  3.000
 SMH  H15   C15  C14   109.42  3.000
 SMH  H15A  C15  C8    110.03  3.000
 SMH  H15   C15  C8    107.66  3.000
 SMH  C14   C15  C8    111.88  3.000
 SMH  HO16  O16  C1    110.60  3.000
 SMH  H18A  C18  H18   105.88  3.000
 SMH  H18A  C18  C19   108.77  3.000
 SMH  H18   C18  C19   109.86  3.000
 SMH  H18A  C18  N12   109.37  3.000
 SMH  H18   C18  N12   112.45  3.000
 SMH  C19   C18  N12   110.36  3.000
 SMH  H19   C19  C21   108.52  3.000
 SMH  H19   C19  O20   104.83  3.000
 SMH  C21   C19  O20   112.46  3.000
 SMH  H19   C19  C18   107.98  3.000
 SMH  C21   C19  C18   110.31  3.000
 SMH  O20   C19  C18   112.43  3.000
 SMH  HO20  O20  C19   108.81  3.000
 SMH  H21A  C21  H21   105.38  3.000
 SMH  H21A  C21  N22   109.98  3.000
 SMH  H21   C21  N22   110.67  3.000
 SMH  H21A  C21  C19   109.01  3.000
 SMH  H21   C21  C19   109.39  3.000
 SMH  N22   C21  C19   112.19  3.000
 SMH  S33   N22  C23   119.90  3.000
 SMH  S33   N22  C21   116.59  3.000
 SMH  C23   N22  C21   117.88  3.000
 SMH  H23A  C23  H23   105.92  3.000
 SMH  H23A  C23  C24   109.14  3.000
 SMH  H23   C23  C24   110.59  3.000
 SMH  H23A  C23  N22   107.66  3.000
 SMH  H23   C23  N22   109.23  3.000
 SMH  C24   C23  N22   113.95  3.000
 SMH  H24A  C24  H24   106.40  3.000
 SMH  H24A  C24  O36   111.23  3.000
 SMH  H24   C24  O36   111.64  3.000
 SMH  H24A  C24  C23   109.82  3.000
 SMH  H24   C24  C23   108.88  3.000
 SMH  O36   C24  C23   108.83  3.000
 SMH  S33   C25  C30   121.41  3.000
 SMH  S33   C25  C26   117.01  3.000
 SMH  C30   C25  C26   121.57  3.000
 SMH  C32   C26  C27   116.75  3.000
 SMH  C32   C26  C25   125.25  3.000
 SMH  C27   C26  C25   117.99  3.000
 SMH  H27   C27  C28   119.78  3.000
 SMH  H27   C27  C26   118.76  3.000
 SMH  C28   C27  C26   121.46  3.000
 SMH  H28   C28  C29   120.16  3.000
 SMH  H28   C28  C27   120.23  3.000
 SMH  C29   C28  C27   119.61  3.000
 SMH  H29   C29  C30   118.56  3.000
 SMH  H29   C29  C28   119.56  3.000
 SMH  C30   C29  C28   121.88  3.000
 SMH  C31   C30  C29   115.79  3.000
 SMH  C31   C30  C25   126.72  3.000
 SMH  C29   C30  C25   117.49  3.000
 SMH  H31B  C31  H31A  107.45  3.000
 SMH  H31B  C31  H31   107.82  3.000
 SMH  H31A  C31  H31   107.52  3.000
 SMH  H31B  C31  C30   108.79  3.000
 SMH  H31A  C31  C30   112.53  3.000
 SMH  H31   C31  C30   112.50  3.000
 SMH  H32B  C32  H32A  107.47  3.000
 SMH  H32B  C32  H32   108.12  3.000
 SMH  H32A  C32  H32   107.83  3.000
 SMH  H32B  C32  C26   111.40  3.000
 SMH  H32A  C32  C26   109.38  3.000
 SMH  H32   C32  C26   112.45  3.000
 SMH  O35   S33  O34   117.21  3.000
 SMH  O34   S33  C25   108.42  3.000
 SMH  O35   S33  C25   109.24  3.000
 SMH  O34   S33  N22   108.16  3.000
 SMH  O35   S33  N22   111.08  3.000
 SMH  C25   S33  N22   101.55  3.000
 SMH  C38   O36  C24   114.44  3.000
 SMH  H37B  C37  H37A  108.21  3.000
 SMH  H37B  C37  H37   108.52  3.000
 SMH  H37A  C37  H37   107.84  3.000
 SMH  H37B  C37  C38   110.80  3.000
 SMH  H37A  C37  C38   109.81  3.000
 SMH  H37   C37  C38   111.55  3.000
 SMH  H38A  C38  H38   106.82  3.000
 SMH  H38A  C38  C37   109.95  3.000
 SMH  H38   C38  C37   110.13  3.000
 SMH  H38A  C38  O36   110.08  3.000
 SMH  H38   C38  O36   110.86  3.000
 SMH  C37   C38  O36   108.98  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
 SMH  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 SMH  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 SMH  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 SMH  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 SMH  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 SMH  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 SMH  CONST_07  C28  C29  C30  C25     0.00   0.0  0
 SMH  CONST_08  C28  C27  C26  C25     0.00   0.0  0
 SMH  CONST_09  C29  C30  C25  C26     0.00   0.0  0
 SMH  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 SMH  CONST_11  C30  C25  C26  C27     0.00   0.0  0
 SMH  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 SMH  CONST_13  O16  C1   C2   C3    180.00   0.0  0
 SMH  CONST_14  O16  C1   C6   C5    180.00   0.0  0
 SMH  CONST_15  C31  C30  C25  C26   180.00   0.0  0
 SMH  CONST_16  S33  C25  C26  C27   180.00   0.0  0
 SMH  CONST_17  C32  C26  C27  C28   180.00   0.0  0
 SMH  CONST_18  C31  C30  C29  C28   180.00   0.0  0
 SMH  CONST_19  S33  C25  C30  C29   180.00   0.0  0
 SMH  CONST_20  C32  C26  C25  C30   180.00   0.0  0
 SMH  CONST_21  H3   C3   C2   C1    180.00   0.0  0
 SMH  CONST_22  H6   C6   C1   C2    180.00   0.0  0
 SMH  CONST_23  H2   C2   C3   C4    180.00   0.0  0
 SMH  CONST_24  H29  C29  C30  C25   180.00   0.0  0
 SMH  CONST_25  H27  C27  C26  C25   180.00   0.0  0
 SMH  CONST_26  H28  C28  C27  C26   180.00   0.0  0
 SMH  Var_01    C9   C10  C5   C4      1.61  30.0  1
 SMH  Var_02    C8   C9   C10  C5     25.82  30.0  1
 SMH  Var_03    C13  N12  C11  C8    -65.73  30.0  1
 SMH  Var_04    C13  C14  C15  C8     50.37  30.0  1
 SMH  Var_05    C14  C13  N12  C11    62.22  30.0  1
 SMH  Var_06    C15  C14  C13  N12   -54.00  30.0  1
 SMH  Var_07    C19  C18  N12  C11   -82.03  30.0  3
 SMH  Var_08    C30  C25  S33  N22  -115.24  30.0  2
 SMH  Var_09    H31  C31  C30  C25   -63.91  30.0  2
 SMH  Var_10    H32  C32  C26  C25    63.49  30.0  2
 SMH  Var_11    C25  S33  N22  C21    68.73  30.0  1
 SMH  Var_12    C23  N22  C21  C19    73.70  30.0  2
 SMH  Var_13    C24  C23  N22  C21    70.07  30.0  1
 SMH  Var_14    O36  C24  C23  N22    64.20  30.0  3
 SMH  Var_15    C37  C38  O36  C24   177.59  30.0  3
 SMH  Var_16    H37  C37  C38  O36    61.73  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
 SMH  chir_01  C8   C9   C11  C15  negativ
 SMH  chir_02  C19  O20  C21  C18  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
 SMH  plan-1  C25  0.020
 SMH  plan-1  C26  0.020
 SMH  plan-1  C27  0.020
 SMH  plan-1  C28  0.020
 SMH  plan-1  C29  0.020
 SMH  plan-1  C30  0.020
 SMH  plan-1  C31  0.020
 SMH  plan-1  C32  0.020
 SMH  plan-1  S33  0.020
 SMH  plan-1  H27  0.020
 SMH  plan-1  H28  0.020
 SMH  plan-1  H29  0.020
 SMH  plan-2  C1   0.020
 SMH  plan-2  C2   0.020
 SMH  plan-2  C3   0.020
 SMH  plan-2  C4   0.020
 SMH  plan-2  C5   0.020
 SMH  plan-2  C6   0.020
 SMH  plan-2  O7   0.020
 SMH  plan-2  C10  0.020
 SMH  plan-2  O16  0.020
 SMH  plan-2  H2   0.020
 SMH  plan-2  H3   0.020
 SMH  plan-2  H6   0.020
 SMH  plan-3  C5   0.020
 SMH  plan-3  C9   0.020
 SMH  plan-3  C10  0.020
 SMH  plan-3  O17  0.020

