# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:49:42 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
#
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
 M9S  M9S  5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole  ligand  65  31  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M9S
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
 M9S  N    N  NR5   0  -0.460   4.5986  -1.1630  -0.1968
 M9S  C    C  CH2   0  -0.265   4.3835  -1.5044  -1.5985
 M9S  C1   C  CH2   0  -0.477   3.8582  -2.9396  -1.5736
 M9S  C10  C  CR16  0  -0.286  -2.7723  -0.4441  -0.7260
 M9S  C11  C  CR56  0   0.368  -3.5593   0.7045  -0.6550
 M9S  C12  C  CH2   0  -0.356  -5.8545  -0.1941  -1.0612
 M9S  C13  C  CH1   0  -0.096  -6.3813  -0.8209   0.2176
 M9S  C14  C  CH2   0  -0.458  -7.2850  -2.0435  -0.0391
 M9S  C15  C  CH2   0  -0.465  -8.3056  -2.0061   1.1147
 M9S  C16  C  CH2   0  -0.324  -7.9193  -0.7474   1.9172
 M9S  C17  C  CR15  0  -0.012  -5.2083   2.1902  -0.6478
 M9S  C18  C  CR15  0  -0.434  -4.0806   2.9057  -0.3738
 M9S  C19  C  CR56  0   0.089  -2.9988   1.9720  -0.3732
 M9S  C2   C  CH2   0  -0.461   4.3608  -3.4773  -0.2381
 M9S  C20  C  CR16  0  -0.397  -1.6236   2.0838  -0.1763
 M9S  C21  C  CH2   0  -0.423   5.3658   1.1016  -0.6625
 M9S  C22  C  CH2   0  -0.427   6.8438   0.7601  -0.5195
 M9S  C23  C  CH2   0  -0.430   7.2971   0.8836   0.9300
 M9S  C24  C  CH2   0  -0.430   6.4296   0.0299   1.8470
 M9S  C25  C  CH2   0  -0.434   4.9502   0.3629   1.6814
 M9S  C3   C  CH2   0  -0.267   4.2299  -2.2667   0.6740
 M9S  C4   C  CT    0   0.054   4.4682   0.2126   0.2246
 M9S  C5   C  CR5   0  -0.170   3.0402   0.7366   0.1349
 M9S  C6   C  CR15  0  -0.037   2.5817   2.0144   0.2519
 M9S  C7   C  CR5   0   0.029   0.6171   1.0741  -0.0691
 M9S  C8   C  CR6   0   0.076  -0.8277   0.9478  -0.2550
 M9S  C9   C  CR16  0  -0.345  -1.4161  -0.3060  -0.5262
 M9S  N1   N  N     0  -0.409   1.2370   2.1960   0.1388
 M9S  N2   N  NR5   0  -0.514  -4.9024   0.8679  -0.8297
 M9S  N3   N  NH1   0  -0.575  -7.1667   0.1145   1.0129
 M9S  S    S  S2    0   0.197   1.6822  -0.2912  -0.1280
 M9S  H2   H  HCH2  0   0.213   3.6706  -0.8368  -2.0956
 M9S  H3   H  HCH2  0   0.217   5.3185  -1.4402  -2.1685
 M9S  H4   H  HCH2  0   0.226   2.7656  -2.9419  -1.5855
 M9S  H5   H  HCH2  0   0.241   4.1961  -3.5222  -2.4308
 M9S  H6   H  HCR6  0   0.266  -3.1952  -1.4177  -0.9367
 M9S  H7   H  HCH2  0   0.274  -5.3768  -0.9579  -1.6765
 M9S  H8   H  HCH2  0   0.271  -6.6830   0.2066  -1.6508
 M9S  H9   H  HCH1  0   0.240  -5.5263  -1.1393   0.8269
 M9S  H10  H  HCH2  0   0.230  -7.7872  -1.9499  -1.0058
 M9S  H11  H  HCH2  0   0.239  -6.7090  -2.9690  -0.0677
 M9S  H12  H  HCH2  0   0.232  -9.3214  -1.9178   0.7276
 M9S  H13  H  HCH2  0   0.234  -8.2747  -2.9055   1.7303
 M9S  H14  H  HCH2  0   0.239  -8.7782  -0.2160   2.3267
 M9S  H15  H  HCH2  0   0.224  -7.2759  -1.0209   2.7581
 M9S  H16  H  HCR5  0   0.283  -6.2289   2.5273  -0.7410
 M9S  H17  H  HCR5  0   0.249  -4.0264   3.9689  -0.2037
 M9S  H18  H  HCH2  0   0.237   3.7949  -4.3358   0.1235
 M9S  H19  H  HCH2  0   0.228   5.4092  -3.7762  -0.3148
 M9S  H20  H  HCR6  0   0.249  -1.1749   3.0462   0.0343
 M9S  H21  H  HCH2  0   0.230   5.2140   2.1451  -0.3732
 M9S  H22  H  HCH2  0   0.240   5.0508   1.0283  -1.7060
 M9S  H23  H  HCH2  0   0.220   7.0253  -0.2575  -0.8759
 M9S  H24  H  HCH2  0   0.225   7.4289   1.4258  -1.1586
 M9S  H25  H  HCH2  0   0.227   8.3470   0.5964   1.0272
 M9S  H26  H  HCH2  0   0.207   7.2324   1.9327   1.2402
 M9S  H27  H  HCH2  0   0.221   6.5998  -1.0263   1.6237
 M9S  H28  H  HCH2  0   0.227   6.7163   0.1801   2.8909
 M9S  H29  H  HCH2  0   0.243   4.3370  -0.2503   2.3464
 M9S  H30  H  HCH2  0   0.234   4.7795   1.3988   1.9887
 M9S  H31  H  HCH2  0   0.230   4.8970  -2.3370   1.5365
 M9S  H32  H  HCH2  0   0.195   3.2062  -2.2046   1.0734
 M9S  H33  H  HCR5  0   0.261   3.2123   2.8771   0.4221
 M9S  H34  H  HCR6  0   0.249  -0.7986  -1.1941  -0.5863
 M9S  H35  H  HNH1  0   0.336  -7.8298   0.5747   0.3953

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
 M9S  N3   C16  single    1.458  0.020  1.458
 M9S  N3   C13  single    1.458  0.020  1.458
 M9S  C16  C15  single    1.542  0.020  1.542
 M9S  C12  C13  single    1.518  0.020  1.518
 M9S  C12  N2   single    1.445  0.020  1.445
 M9S  C10  C9   aromatic  1.378  0.020  1.378
 M9S  C10  C11  aromatic  1.394  0.020  1.394
 M9S  C13  C14  single    1.542  0.020  1.542
 M9S  C9   C8   aromatic  1.411  0.020  1.411
 M9S  N2   C11  aromatic  1.364  0.020  1.364
 M9S  N2   C17  aromatic  1.369  0.020  1.369
 M9S  C11  C19  aromatic  1.414  0.020  1.414
 M9S  C15  C14  single    1.541  0.020  1.541
 M9S  N1   C6   aromatic  1.362  0.020  1.362
 M9S  N1   C7   aromatic  1.298  0.020  1.298
 M9S  C8   C7   single    1.462  0.020  1.462
 M9S  C8   C20  aromatic  1.389  0.020  1.389
 M9S  C2   C3   single    1.521  0.020  1.521
 M9S  C2   C1   single    1.525  0.020  1.525
 M9S  C6   C5   aromatic  1.363  0.020  1.363
 M9S  C17  C18  aromatic  1.363  0.020  1.363
 M9S  C7   S    aromatic  1.733  0.020  1.733
 M9S  C3   N    single    1.453  0.020  1.453
 M9S  C19  C20  aromatic  1.394  0.020  1.394
 M9S  C19  C18  aromatic  1.429  0.020  1.429
 M9S  C1   C    single    1.528  0.020  1.528
 M9S  C5   S    aromatic  1.723  0.020  1.723
 M9S  C5   C4   single    1.524  0.020  1.524
 M9S  N    C    single    1.459  0.020  1.459
 M9S  N    C4   single    1.445  0.020  1.445
 M9S  C25  C4   single    1.542  0.020  1.542
 M9S  C25  C24  single    1.525  0.020  1.525
 M9S  C4   C21  single    1.544  0.020  1.544
 M9S  C24  C23  single    1.524  0.020  1.524
 M9S  C21  C22  single    1.524  0.020  1.524
 M9S  C23  C22  single    1.524  0.020  1.524
 M9S  C    H2   single    0.970  0.020  1.090
 M9S  C    H3   single    0.970  0.020  1.090
 M9S  C1   H4   single    0.970  0.020  1.090
 M9S  C1   H5   single    0.970  0.020  1.090
 M9S  C10  H6   single    0.930  0.020  1.080
 M9S  C12  H7   single    0.970  0.020  1.090
 M9S  C12  H8   single    0.970  0.020  1.090
 M9S  C13  H9   single    0.970  0.020  1.090
 M9S  C14  H10  single    0.970  0.020  1.090
 M9S  C14  H11  single    0.970  0.020  1.090
 M9S  C15  H12  single    0.970  0.020  1.090
 M9S  C15  H13  single    0.970  0.020  1.090
 M9S  C16  H14  single    0.970  0.020  1.090
 M9S  C16  H15  single    0.970  0.020  1.090
 M9S  C17  H16  single    0.930  0.020  1.080
 M9S  C18  H17  single    0.930  0.020  1.080
 M9S  C2   H18  single    0.970  0.020  1.090
 M9S  C2   H19  single    0.970  0.020  1.090
 M9S  C20  H20  single    0.930  0.020  1.080
 M9S  C21  H21  single    0.970  0.020  1.090
 M9S  C21  H22  single    0.970  0.020  1.090
 M9S  C22  H23  single    0.970  0.020  1.090
 M9S  C22  H24  single    0.970  0.020  1.090
 M9S  C23  H25  single    0.970  0.020  1.090
 M9S  C23  H26  single    0.970  0.020  1.090
 M9S  C24  H27  single    0.970  0.020  1.090
 M9S  C24  H28  single    0.970  0.020  1.090
 M9S  C25  H29  single    0.970  0.020  1.090
 M9S  C25  H30  single    0.970  0.020  1.090
 M9S  C3   H31  single    0.970  0.020  1.090
 M9S  C3   H32  single    0.970  0.020  1.090
 M9S  C6   H33  single    0.930  0.020  1.080
 M9S  C9   H34  single    0.930  0.020  1.080
 M9S  N3   H35  single    0.890  0.020  1.040

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
 M9S  C4   N    C3   121.70  3.000
 M9S  C4   N    C    119.33  3.000
 M9S  C3   N    C    111.14  3.000
 M9S  H3   C    H2   106.45  3.000
 M9S  H3   C    C1   110.88  3.000
 M9S  H2   C    C1   110.85  3.000
 M9S  H3   C    N    111.10  3.000
 M9S  H2   C    N    112.91  3.000
 M9S  C1   C    N    104.76  3.000
 M9S  H5   C1   H4   107.47  3.000
 M9S  H5   C1   C2   113.46  3.000
 M9S  H4   C1   C2   109.78  3.000
 M9S  H5   C1   C    112.49  3.000
 M9S  H4   C1   C    110.21  3.000
 M9S  C2   C1   C    103.42  3.000
 M9S  H6   C10  C9   120.20  3.000
 M9S  H6   C10  C11  122.04  3.000
 M9S  C9   C10  C11  117.76  3.000
 M9S  N2   C11  C19  107.97  3.000
 M9S  C19  C11  C10  121.65  3.000
 M9S  N2   C11  C10  130.38  3.000
 M9S  H8   C12  H7   106.52  3.000
 M9S  H8   C12  N2   108.45  3.000
 M9S  H7   C12  N2   108.45  3.000
 M9S  H8   C12  C13  110.04  3.000
 M9S  H7   C12  C13  109.75  3.000
 M9S  N2   C12  C13  113.40  3.000
 M9S  H9   C13  N3   107.64  3.000
 M9S  H9   C13  C14  108.61  3.000
 M9S  N3   C13  C14  106.49  3.000
 M9S  H9   C13  C12  108.49  3.000
 M9S  C14  C13  C12  112.99  3.000
 M9S  N3   C13  C12  112.43  3.000
 M9S  H11  C14  H10  106.98  3.000
 M9S  H11  C14  C15  112.96  3.000
 M9S  H10  C14  C15  110.84  3.000
 M9S  H11  C14  C13  111.58  3.000
 M9S  H10  C14  C13  110.40  3.000
 M9S  C15  C14  C13  104.14  3.000
 M9S  H13  C15  H12  107.07  3.000
 M9S  H13  C15  C16  111.87  3.000
 M9S  H12  C15  C16  110.61  3.000
 M9S  H13  C15  C14  112.58  3.000
 M9S  H12  C15  C14  110.68  3.000
 M9S  C16  C15  C14  104.10  3.000
 M9S  H15  C16  H14  107.25  3.000
 M9S  H15  C16  N3   108.72  3.000
 M9S  H14  C16  N3   110.58  3.000
 M9S  H15  C16  C15  110.08  3.000
 M9S  H14  C16  C15  113.34  3.000
 M9S  N3   C16  C15  106.80  3.000
 M9S  H16  C17  N2   120.10  3.000
 M9S  H16  C17  C18  129.49  3.000
 M9S  N2   C17  C18  110.41  3.000
 M9S  H17  C18  C19  127.32  3.000
 M9S  H17  C18  C17  126.22  3.000
 M9S  C19  C18  C17  106.46  3.000
 M9S  C20  C19  C18  133.99  3.000
 M9S  C18  C19  C11  106.58  3.000
 M9S  C20  C19  C11  119.42  3.000
 M9S  H19  C2   H18  107.81  3.000
 M9S  H19  C2   C3   110.01  3.000
 M9S  H18  C2   C3   112.53  3.000
 M9S  H19  C2   C1   110.56  3.000
 M9S  H18  C2   C1   113.40  3.000
 M9S  C3   C2   C1   102.48  3.000
 M9S  H20  C20  C8   120.04  3.000
 M9S  H20  C20  C19  120.52  3.000
 M9S  C8   C20  C19  119.44  3.000
 M9S  H22  C21  H21  106.06  3.000
 M9S  H22  C21  C4   110.04  3.000
 M9S  H21  C21  C4   108.47  3.000
 M9S  H22  C21  C22  110.75  3.000
 M9S  H21  C21  C22  108.89  3.000
 M9S  C4   C21  C22  112.40  3.000
 M9S  H24  C22  H23  106.71  3.000
 M9S  H24  C22  C23  110.34  3.000
 M9S  H23  C22  C23  109.64  3.000
 M9S  H24  C22  C21  109.15  3.000
 M9S  H23  C22  C21  109.82  3.000
 M9S  C23  C22  C21  111.08  3.000
 M9S  H26  C23  H25  106.45  3.000
 M9S  H26  C23  C24  109.41  3.000
 M9S  H25  C23  C24  110.25  3.000
 M9S  H26  C23  C22  109.23  3.000
 M9S  H25  C23  C22  110.43  3.000
 M9S  C24  C23  C22  110.95  3.000
 M9S  H28  C24  H27  106.68  3.000
 M9S  H28  C24  C25  109.16  3.000
 M9S  H27  C24  C25  109.87  3.000
 M9S  H28  C24  C23  110.39  3.000
 M9S  H27  C24  C23  109.26  3.000
 M9S  C25  C24  C23  111.38  3.000
 M9S  H30  C25  H29  105.83  3.000
 M9S  H30  C25  C4   108.00  3.000
 M9S  H29  C25  C4   110.18  3.000
 M9S  H30  C25  C24  109.12  3.000
 M9S  H29  C25  C24  110.83  3.000
 M9S  C4   C25  C24  112.61  3.000
 M9S  H32  C3   H31  106.56  3.000
 M9S  H32  C3   C2   110.03  3.000
 M9S  H31  C3   C2   111.68  3.000
 M9S  H32  C3   N    114.24  3.000
 M9S  H31  C3   N    111.53  3.000
 M9S  C2   C3   N    102.90  3.000
 M9S  C5   C4   C25  108.36  3.000
 M9S  C25  C4   C21  107.76  3.000
 M9S  C5   C4   C21  108.24  3.000
 M9S  C21  C4   N    109.17  3.000
 M9S  C25  C4   N    109.89  3.000
 M9S  C5   C4   N    113.26  3.000
 M9S  S    C5   C6   107.89  3.000
 M9S  S    C5   C4   122.85  3.000
 M9S  C6   C5   C4   129.25  3.000
 M9S  H33  C6   N1   118.83  3.000
 M9S  H33  C6   C5   124.41  3.000
 M9S  N1   C6   C5   116.76  3.000
 M9S  S    C7   N1   113.13  3.000
 M9S  S    C7   C8   122.35  3.000
 M9S  N1   C7   C8   124.52  3.000
 M9S  C9   C8   C7   120.87  3.000
 M9S  C7   C8   C20  119.22  3.000
 M9S  C9   C8   C20  119.90  3.000
 M9S  H34  C9   C8   120.09  3.000
 M9S  H34  C9   C10  118.09  3.000
 M9S  C8   C9   C10  121.82  3.000
 M9S  C7   N1   C6   111.69  3.000
 M9S  C17  N2   C12  125.72  3.000
 M9S  C17  N2   C11  108.57  3.000
 M9S  C12  N2   C11  125.54  3.000
 M9S  H35  N3   C16  107.92  3.000
 M9S  H35  N3   C13  108.09  3.000
 M9S  C16  N3   C13  103.72  3.000
 M9S  C7   S    C5    90.53  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
 M9S  CONST_01  C7   C8   C9   C10   180.00   0.0  0
 M9S  CONST_02  C20  C8   C9   C10     0.00   0.0  0
 M9S  CONST_03  C17  N2   C11  C10   180.00   0.0  0
 M9S  CONST_04  C20  C19  C11  C10     0.00   0.0  0
 M9S  CONST_05  C18  C19  C11  C10   180.00   0.0  0
 M9S  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 M9S  CONST_07  C18  C17  N2   C11     0.00   0.0  0
 M9S  CONST_08  C8   C20  C19  C11     0.00   0.0  0
 M9S  CONST_09  C17  C18  C19  C11     0.00   0.0  0
 M9S  CONST_10  C19  C11  N2   C17     0.00   0.0  0
 M9S  CONST_11  C20  C19  C18  C17   180.00   0.0  0
 M9S  CONST_12  N2   C11  C19  C18     0.00   0.0  0
 M9S  CONST_13  C8   C20  C19  C18   180.00   0.0  0
 M9S  CONST_14  C9   C10  C11  C19     0.00   0.0  0
 M9S  CONST_15  C9   C8   C20  C19     0.00   0.0  0
 M9S  CONST_16  C7   C8   C20  C19   180.00   0.0  0
 M9S  CONST_17  N2   C17  C18  C19     0.00   0.0  0
 M9S  CONST_18  N1   C7   C8   C20     0.00   0.0  0
 M9S  CONST_19  S    C7   C8   C20   180.00   0.0  0
 M9S  CONST_20  N2   C11  C19  C20   180.00   0.0  0
 M9S  CONST_21  C7   N1   C6   C5      0.00   0.0  0
 M9S  CONST_22  N1   C7   S    C5      0.00   0.0  0
 M9S  CONST_23  C8   C7   S    C5    180.00   0.0  0
 M9S  CONST_24  C8   C7   N1   C6    180.00   0.0  0
 M9S  CONST_25  S    C7   N1   C6      0.00   0.0  0
 M9S  CONST_26  C7   S    C5   C6      0.00   0.0  0
 M9S  CONST_27  N2   C11  C10  C9    180.00   0.0  0
 M9S  CONST_28  N1   C7   C8   C9    180.00   0.0  0
 M9S  CONST_29  S    C7   C8   C9      0.00   0.0  0
 M9S  CONST_30  S    C5   C6   N1      0.00   0.0  0
 M9S  CONST_31  N1   C6   C5   C4    180.00   0.0  0
 M9S  CONST_32  C7   S    C5   C4    180.00   0.0  0
 M9S  CONST_33  C12  N2   C11  C10     0.00   0.0  0
 M9S  CONST_34  C19  C11  N2   C12   180.00   0.0  0
 M9S  CONST_35  C18  C17  N2   C12   180.00   0.0  0
 M9S  CONST_36  H34  C9   C10  C11   180.00   0.0  0
 M9S  CONST_37  H16  C17  N2   C11   180.00   0.0  0
 M9S  CONST_38  H20  C20  C19  C11   180.00   0.0  0
 M9S  CONST_39  H17  C18  C19  C11   180.00   0.0  0
 M9S  CONST_40  H6   C10  C11  C19   180.00   0.0  0
 M9S  CONST_41  H33  C6   C5   C4      0.00   0.0  0
 M9S  Var_01    C1   C2   C3   N     -37.29  30.0  1
 M9S  Var_02    C2   C1   C    N     -22.84  30.0  1
 M9S  Var_03    C6   C5   C4   N    -169.08  30.0  2
 M9S  Var_04    C24  C25  C4   N      62.97  30.0  1
 M9S  Var_05    C22  C21  C4   N     -62.84  30.0  1
 M9S  Var_06    C3   C2   C1   C      37.05  30.0  1
 M9S  Var_07    C2   C3   N    C      24.06  30.0  1
 M9S  Var_08    C5   C4   N    C      67.40  30.0  3
 M9S  Var_09    C3   N    C    C1     -0.77  30.0  1
 M9S  Var_10    C15  C16  N3   C13   -37.13  30.0  1
 M9S  Var_11    C16  C15  C14  C13     1.21  30.0  1
 M9S  Var_12    N3   C16  C15  C14    21.79  30.0  1
 M9S  Var_13    C24  C23  C22  C21    55.08  30.0  1
 M9S  Var_14    C25  C24  C23  C22   -54.54  30.0  1
 M9S  Var_15    C4   C25  C24  C23    56.37  30.0  1
 M9S  Var_16    C4   C21  C22  C23   -57.46  30.0  1
 M9S  Var_17    C13  C12  N2   C11    86.43  30.0  2

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
 M9S  chir_01  C13  N3  C12  C14  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
 M9S  plan-1  C4   0.020
 M9S  plan-1  C5   0.020
 M9S  plan-1  C6   0.020
 M9S  plan-1  C7   0.020
 M9S  plan-1  C8   0.020
 M9S  plan-1  N1   0.020
 M9S  plan-1  S    0.020
 M9S  plan-1  H33  0.020
 M9S  plan-2  C10  0.020
 M9S  plan-2  C11  0.020
 M9S  plan-2  C12  0.020
 M9S  plan-2  C17  0.020
 M9S  plan-2  C18  0.020
 M9S  plan-2  C19  0.020
 M9S  plan-2  C20  0.020
 M9S  plan-2  C7   0.020
 M9S  plan-2  C8   0.020
 M9S  plan-2  C9   0.020
 M9S  plan-2  N2   0.020
 M9S  plan-2  H6   0.020
 M9S  plan-2  H16  0.020
 M9S  plan-2  H17  0.020
 M9S  plan-2  H20  0.020
 M9S  plan-2  H34  0.020

