# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:08:51 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
#
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
 9MS  9MS  (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide  ligand  71  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MS
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
 9MS  C4    C   CR56  0   0.367   2.7226  -0.3365   1.1610
 9MS  C5    C   CR56  0   0.127   2.6277  -1.6029   1.7505
 9MS  C6    C   CR16  0  -0.317   3.6057  -2.0352   2.6418
 9MS  C10   C   CH1   0  -0.233   1.2794   1.0003  -0.3548
 9MS  C15   C   CH2   0  -0.434   0.4887   2.1257  -2.4832
 9MS  C17   C   CH2   0  -0.438  -2.5001   5.3277   1.1721
 9MS  C20   C   CH2   0  -0.437  -0.5063   6.2914   2.3660
 9MS  C21   C   CH2   0  -0.457   0.4037   5.2998   1.6469
 9MS  C22   C   CH1   0  -0.047  -0.3549   4.0263   1.2894
 9MS  C24   C   CH2   0  -0.431   0.9907   1.0776  -4.7289
 9MS  C26   C   CH2   0  -0.429   1.7695  -0.0269  -2.6076
 9MS  C28   C   CR16  0  -0.374  -2.6840  -2.7824  -1.3034
 9MS  C1    C   CR16  0  -0.430   4.6575  -1.1836   2.9259
 9MS  C2    C   CR6   0   0.523   4.7117   0.0719   2.3211
 9MS  C3    C   CR16  0  -0.477   3.7669   0.5407   1.4344
 9MS  N7    N   N     0  -0.454   1.4956  -2.2391   1.3051
 9MS  C9    C   CR5   0   0.447   0.9233  -1.4041   0.4929
 9MS  N8    N   NR5   0  -0.567   1.6239  -0.2293   0.3418
 9MS  C11   C   C     0   0.581   0.2918   1.7885   0.5114
 9MS  O12   O   O     0  -0.478  -0.6458   1.2242   1.0559
 9MS  N13   N   NH1   0  -0.640   0.5383   3.0974   0.6152
 9MS  C16   C   CH2   0  -0.434  -1.5863   4.3483   0.4427
 9MS  C19   C   CH2   0  -0.432  -1.7544   6.6043   1.5460
 9MS  C27   C   CH1   0  -0.272   0.7663   0.7891  -1.7891
 9MS  C23   C   CH2   0  -0.432   0.0091   1.9113  -3.9157
 9MS  C25   C   CH2   0  -0.433   1.2805  -0.2473  -4.0345
 9MS  C33   C   CH2   0  -0.283  -0.3382  -1.7158  -0.2476
 9MS  O30   O   O2    0  -0.453  -0.8601  -2.9041   0.2825
 9MS  C14   C   CR6   0   0.371  -1.9907  -3.3950  -0.2664
 9MS  C31   C   CR16  0  -0.220  -3.8426  -3.3602  -1.8103
 9MS  C34   C   CR6   0  -0.052  -4.2949  -4.5471  -1.2723
 9MS  C32   C   CR16  0  -0.242  -3.6071  -5.1641  -0.2351
 9MS  C29   C   CR6   0  -0.008  -2.4506  -4.6024   0.2825
 9MS  C36   C   CH3   0  -0.710  -1.7013  -5.2645   1.3994
 9MS  CL35  CL  CL    0  -0.141  -5.7390  -5.2844  -1.8932
 9MS  F18   F   F     0  -0.320   5.7491   0.8720   2.6249
 9MS  H1    H   HCR6  0   0.268   3.5456  -3.0123   3.1024
 9MS  H2    H   HCH1  0   0.288   2.2141   1.5610  -0.4436
 9MS  H3    H   HCH2  0   0.250  -0.2663   2.6968  -1.9385
 9MS  H4    H   HCH2  0   0.223   1.4020   2.7318  -2.4832
 9MS  H6    H   HCH2  0   0.215  -2.8854   4.8526   2.0808
 9MS  H7    H   HCH2  0   0.217  -0.8023   5.8731   3.3339
 9MS  H8    H   HCH2  0   0.235   0.0470   7.2079   2.5817
 9MS  H9    H   HCH2  0   0.223   0.7869   5.7599   0.7285
 9MS  H10   H   HCH2  0   0.245   1.2694   5.0567   2.2678
 9MS  H11   H   HCH1  0   0.239  -0.6844   3.5458   2.2166
 9MS  H12   H   HCH2  0   0.232   0.5976   0.9029  -5.7330
 9MS  H13   H   HCH2  0   0.213   1.9271   1.6321  -4.8516
 9MS  H14   H   HCH2  0   0.229   2.7243   0.5110  -2.6297
 9MS  H15   H   HCH2  0   0.241   1.9741  -0.9906  -2.1351
 9MS  H16   H   HCR6  0   0.284  -2.3540  -1.8495  -1.7397
 9MS  H17   H   HCR6  0   0.278   5.4397  -1.4790   3.6125
 9MS  H18   H   HCR6  0   0.288   3.8559   1.5269   0.9981
 9MS  H19   H   HNH1  0   0.402   1.3189   3.4860   0.1081
 9MS  H20   H   HCH2  0   0.240  -2.1242   3.4287   0.2029
 9MS  H21   H   HCH2  0   0.215  -1.2588   4.7851  -0.5074
 9MS  H22   H   HCH2  0   0.212  -1.4635   7.1350   0.6329
 9MS  H23   H   HCH2  0   0.231  -2.4108   7.2768   2.1030
 9MS  H24   H   HCH1  0   0.243  -0.1880   0.2538  -1.7591
 9MS  H25   H   HCH2  0   0.216  -0.9626   1.4064  -3.8909
 9MS  H26   H   HCH2  0   0.236  -0.1589   2.8793  -4.3926
 9MS  H27   H   HCH2  0   0.213   0.3717  -0.8594  -4.0181
 9MS  H28   H   HCH2  0   0.236   2.0257  -0.8175  -4.5934
 9MS  H29   H   HCH2  0   0.267  -1.0479  -0.8911  -0.1406
 9MS  H30   H   HCH2  0   0.249  -0.1163  -1.8386  -1.3161
 9MS  H31   H   HCR6  0   0.281  -4.3763  -2.8741  -2.6155
 9MS  H32   H   HCR6  0   0.273  -3.9725  -6.0964   0.1761
 9MS  H33   H   HCH3  0   0.248  -1.6278  -4.6171   2.2742
 9MS  H34   H   HCH3  0   0.246  -2.1976  -6.1843   1.7026
 9MS  H35   H   HCH3  0   0.249  -0.6818  -5.5150   1.1033
 9MS  H5    H   HCH2  0   0.234  -3.3686   5.5595   0.5520

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
 9MS  N7    C5   aromatic  1.373  0.020  1.373
 9MS  N7    C9   aromatic  1.298  0.020  1.298
 9MS  C6    C5   aromatic  1.392  0.020  1.392
 9MS  C6    C1   aromatic  1.383  0.020  1.383
 9MS  C31   C28  aromatic  1.390  0.020  1.390
 9MS  C31   C34  aromatic  1.379  0.020  1.379
 9MS  C28   C14  aromatic  1.390  0.020  1.390
 9MS  CL35  C34  single    1.736  0.020  1.736
 9MS  C33   C9   single    1.496  0.020  1.496
 9MS  C33   O30  single    1.402  0.020  1.402
 9MS  C5    C4   aromatic  1.400  0.020  1.400
 9MS  C34   C32  aromatic  1.389  0.020  1.389
 9MS  C19   C20  single    1.526  0.020  1.526
 9MS  C19   C17  single    1.525  0.020  1.525
 9MS  C9    N8   aromatic  1.376  0.020  1.376
 9MS  C1    C2   aromatic  1.395  0.020  1.395
 9MS  C20   C21  single    1.526  0.020  1.526
 9MS  C14   O30  single    1.349  0.020  1.349
 9MS  C14   C29  aromatic  1.404  0.020  1.404
 9MS  C21   C22  single    1.525  0.020  1.525
 9MS  C32   C29  aromatic  1.386  0.020  1.386
 9MS  C29   C36  single    1.499  0.020  1.499
 9MS  C17   C16  single    1.525  0.020  1.525
 9MS  C4    N8   aromatic  1.375  0.020  1.375
 9MS  C4    C3   aromatic  1.391  0.020  1.391
 9MS  C16   C22  single    1.529  0.020  1.529
 9MS  N8    C10  single    1.455  0.020  1.455
 9MS  C2    C3   aromatic  1.378  0.020  1.378
 9MS  C2    F18  single    1.345  0.020  1.345
 9MS  C22   N13  single    1.454  0.020  1.454
 9MS  N13   C11  single    1.336  0.020  1.336
 9MS  C10   C11  single    1.532  0.020  1.532
 9MS  C10   C27  single    1.538  0.020  1.538
 9MS  C11   O12  double    1.222  0.020  1.222
 9MS  C26   C27  single    1.530  0.020  1.530
 9MS  C26   C25  single    1.524  0.020  1.524
 9MS  C27   C15  single    1.531  0.020  1.531
 9MS  C15   C23  single    1.526  0.020  1.526
 9MS  C25   C24  single    1.524  0.020  1.524
 9MS  C24   C23  single    1.523  0.020  1.523
 9MS  C6    H1   single    0.930  0.020  1.080
 9MS  C10   H2   single    0.970  0.020  1.090
 9MS  C15   H3   single    0.970  0.020  1.090
 9MS  C15   H4   single    0.970  0.020  1.090
 9MS  C17   H5   single    0.970  0.020  1.090
 9MS  C17   H6   single    0.970  0.020  1.090
 9MS  C20   H7   single    0.970  0.020  1.090
 9MS  C20   H8   single    0.970  0.020  1.090
 9MS  C21   H9   single    0.970  0.020  1.090
 9MS  C21   H10  single    0.970  0.020  1.090
 9MS  C22   H11  single    0.970  0.020  1.090
 9MS  C24   H12  single    0.970  0.020  1.090
 9MS  C24   H13  single    0.970  0.020  1.090
 9MS  C26   H14  single    0.970  0.020  1.090
 9MS  C26   H15  single    0.970  0.020  1.090
 9MS  C28   H16  single    0.930  0.020  1.080
 9MS  C1    H17  single    0.930  0.020  1.080
 9MS  C3    H18  single    0.930  0.020  1.080
 9MS  N13   H19  single    0.860  0.020  1.020
 9MS  C16   H20  single    0.970  0.020  1.090
 9MS  C16   H21  single    0.970  0.020  1.090
 9MS  C19   H22  single    0.970  0.020  1.090
 9MS  C19   H23  single    0.970  0.020  1.090
 9MS  C27   H24  single    0.970  0.020  1.090
 9MS  C23   H25  single    0.970  0.020  1.090
 9MS  C23   H26  single    0.970  0.020  1.090
 9MS  C25   H27  single    0.970  0.020  1.090
 9MS  C25   H28  single    0.970  0.020  1.090
 9MS  C33   H29  single    0.970  0.020  1.090
 9MS  C33   H30  single    0.970  0.020  1.090
 9MS  C31   H31  single    0.930  0.020  1.080
 9MS  C32   H32  single    0.930  0.020  1.080
 9MS  C36   H33  single    0.970  0.020  1.090
 9MS  C36   H34  single    0.970  0.020  1.090
 9MS  C36   H35  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
 9MS  N8    C4   C3   131.91  3.000
 9MS  C3    C4   C5   122.59  3.000
 9MS  N8    C4   C5   105.50  3.000
 9MS  N7    C5   C6   130.03  3.000
 9MS  C6    C5   C4   120.18  3.000
 9MS  N7    C5   C4   109.78  3.000
 9MS  H1    C6   C1   120.73  3.000
 9MS  H1    C6   C5   120.93  3.000
 9MS  C1    C6   C5   118.34  3.000
 9MS  H2    C10  C27  106.25  3.000
 9MS  H2    C10  C11  109.45  3.000
 9MS  C27   C10  C11  112.52  3.000
 9MS  H2    C10  N8   105.65  3.000
 9MS  C27   C10  N8   114.18  3.000
 9MS  C11   C10  N8   108.47  3.000
 9MS  H4    C15  H3   106.66  3.000
 9MS  H4    C15  C23  109.85  3.000
 9MS  H3    C15  C23  108.93  3.000
 9MS  H4    C15  C27  109.36  3.000
 9MS  H3    C15  C27  110.83  3.000
 9MS  C23   C15  C27  111.10  3.000
 9MS  H6    C17  H5   106.46  3.000
 9MS  H6    C17  C19  109.37  3.000
 9MS  H5    C17  C19  110.51  3.000
 9MS  H6    C17  C16  109.21  3.000
 9MS  H5    C17  C16  109.95  3.000
 9MS  C19   C17  C16  111.21  3.000
 9MS  H8    C20  H7   106.43  3.000
 9MS  H8    C20  C19  110.40  3.000
 9MS  H7    C20  C19  109.41  3.000
 9MS  H8    C20  C21  109.65  3.000
 9MS  H7    C20  C21  109.24  3.000
 9MS  C19   C20  C21  111.58  3.000
 9MS  H10   C21  H9   107.01  3.000
 9MS  H10   C21  C22  109.97  3.000
 9MS  H9    C21  C22  109.15  3.000
 9MS  H10   C21  C20  110.44  3.000
 9MS  H9    C21  C20  109.30  3.000
 9MS  C22   C21  C20  110.88  3.000
 9MS  H11   C22  C16  108.61  3.000
 9MS  H11   C22  N13  107.28  3.000
 9MS  C16   C22  N13  111.87  3.000
 9MS  H11   C22  C21  108.52  3.000
 9MS  N13   C22  C21  109.66  3.000
 9MS  C16   C22  C21  110.77  3.000
 9MS  H13   C24  H12  106.60  3.000
 9MS  H13   C24  C25  109.19  3.000
 9MS  H12   C24  C25  110.39  3.000
 9MS  H13   C24  C23  109.49  3.000
 9MS  H12   C24  C23  110.26  3.000
 9MS  C25   C24  C23  110.81  3.000
 9MS  H15   C26  H14  106.17  3.000
 9MS  H15   C26  C25  109.71  3.000
 9MS  H14   C26  C25  109.35  3.000
 9MS  H15   C26  C27  111.21  3.000
 9MS  H14   C26  C27  108.67  3.000
 9MS  C25   C26  C27  111.56  3.000
 9MS  H16   C28  C31  117.76  3.000
 9MS  H16   C28  C14  121.94  3.000
 9MS  C31   C28  C14  120.30  3.000
 9MS  H17   C1   C2   119.53  3.000
 9MS  H17   C1   C6   120.80  3.000
 9MS  C2    C1   C6   119.66  3.000
 9MS  F18   C2   C3   118.16  3.000
 9MS  F18   C2   C1   117.88  3.000
 9MS  C3    C2   C1   123.96  3.000
 9MS  H18   C3   C2   120.87  3.000
 9MS  H18   C3   C4   123.87  3.000
 9MS  C2    C3   C4   115.26  3.000
 9MS  C9    N7   C5   105.58  3.000
 9MS  C33   C9   N8   123.57  3.000
 9MS  N8    C9   N7   113.17  3.000
 9MS  C33   C9   N7   123.21  3.000
 9MS  C9    N8   C10  130.82  3.000
 9MS  C10   N8   C4   122.72  3.000
 9MS  C9    N8   C4   105.96  3.000
 9MS  N13   C11  O12  124.01  3.000
 9MS  O12   C11  C10  120.59  3.000
 9MS  N13   C11  C10  115.41  3.000
 9MS  H19   N13  C11  118.76  3.000
 9MS  H19   N13  C22  117.53  3.000
 9MS  C11   N13  C22  123.26  3.000
 9MS  H21   C16  H20  107.01  3.000
 9MS  H21   C16  C22  108.87  3.000
 9MS  H20   C16  C22  109.94  3.000
 9MS  H21   C16  C17  109.74  3.000
 9MS  H20   C16  C17  110.53  3.000
 9MS  C22   C16  C17  110.67  3.000
 9MS  H23   C19  H22  106.64  3.000
 9MS  H23   C19  C20  110.10  3.000
 9MS  H22   C19  C20  109.28  3.000
 9MS  H23   C19  C17  110.27  3.000
 9MS  H22   C19  C17  109.33  3.000
 9MS  C20   C19  C17  111.11  3.000
 9MS  H24   C27  C26  108.99  3.000
 9MS  H24   C27  C15  106.33  3.000
 9MS  C26   C27  C15  109.99  3.000
 9MS  H24   C27  C10  109.42  3.000
 9MS  C15   C27  C10  111.31  3.000
 9MS  C26   C27  C10  110.69  3.000
 9MS  H26   C23  H25  106.38  3.000
 9MS  H26   C23  C24  110.56  3.000
 9MS  H25   C23  C24  109.36  3.000
 9MS  H26   C23  C15  109.50  3.000
 9MS  H25   C23  C15  108.80  3.000
 9MS  C24   C23  C15  112.06  3.000
 9MS  H28   C25  H27  106.37  3.000
 9MS  H28   C25  C26  109.62  3.000
 9MS  H27   C25  C26  109.44  3.000
 9MS  H28   C25  C24  110.52  3.000
 9MS  H27   C25  C24  109.55  3.000
 9MS  C26   C25  C24  111.22  3.000
 9MS  H30   C33  H29  108.10  3.000
 9MS  H30   C33  O30  110.39  3.000
 9MS  H29   C33  O30  111.14  3.000
 9MS  H30   C33  C9   109.55  3.000
 9MS  H29   C33  C9   109.99  3.000
 9MS  O30   C33  C9   107.67  3.000
 9MS  C14   O30  C33  117.81  3.000
 9MS  C29   C14  O30  115.37  3.000
 9MS  C29   C14  C28  120.50  3.000
 9MS  O30   C14  C28  124.14  3.000
 9MS  H31   C31  C34  121.02  3.000
 9MS  H31   C31  C28  119.73  3.000
 9MS  C34   C31  C28  119.25  3.000
 9MS  CL35  C34  C32  119.36  3.000
 9MS  C32   C34  C31  120.73  3.000
 9MS  CL35  C34  C31  119.91  3.000
 9MS  H32   C32  C29  119.27  3.000
 9MS  H32   C32  C34  119.93  3.000
 9MS  C29   C32  C34  120.80  3.000
 9MS  C36   C29  C32  121.09  3.000
 9MS  C36   C29  C14  120.49  3.000
 9MS  C32   C29  C14  118.42  3.000
 9MS  H35   C36  H34  107.92  3.000
 9MS  H35   C36  H33  106.92  3.000
 9MS  H34   C36  H33  108.00  3.000
 9MS  H35   C36  C29  111.49  3.000
 9MS  H34   C36  C29  110.67  3.000
 9MS  H33   C36  C29  111.66  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
 9MS  CONST_01  C9    N7   C5   C4     0.00   0.0  0
 9MS  CONST_02  C1    C6   C5   C4     0.00   0.0  0
 9MS  CONST_03  N7    C9   N8   C4     0.00   0.0  0
 9MS  CONST_04  C1    C2   C3   C4     0.00   0.0  0
 9MS  CONST_05  N8    C9   N7   C5     0.00   0.0  0
 9MS  CONST_06  C2    C1   C6   C5     0.00   0.0  0
 9MS  CONST_07  C9    N8   C4   C5     0.00   0.0  0
 9MS  CONST_08  C2    C3   C4   C5     0.00   0.0  0
 9MS  CONST_09  C9    N7   C5   C6   180.00   0.0  0
 9MS  CONST_10  N8    C4   C5   C6   180.00   0.0  0
 9MS  CONST_11  C3    C4   C5   C6     0.00   0.0  0
 9MS  CONST_12  C3    C2   C1   C6     0.00   0.0  0
 9MS  CONST_13  C32   C34  C31  C28    0.00   0.0  0
 9MS  CONST_14  C32   C29  C14  C28    0.00   0.0  0
 9MS  CONST_15  N7    C5   C6   C1   180.00   0.0  0
 9MS  CONST_16  N8    C4   C3   C2   180.00   0.0  0
 9MS  CONST_17  N7    C5   C4   C3   180.00   0.0  0
 9MS  CONST_18  C9    N8   C4   C3   180.00   0.0  0
 9MS  CONST_19  N8    C4   C5   N7     0.00   0.0  0
 9MS  CONST_20  C34   C31  C28  C14    0.00   0.0  0
 9MS  CONST_21  C34   C32  C29  C14    0.00   0.0  0
 9MS  CONST_22  C29   C14  C28  C31    0.00   0.0  0
 9MS  CONST_23  C29   C32  C34  C31    0.00   0.0  0
 9MS  CONST_24  C33   C9   N8   C4   180.00   0.0  0
 9MS  CONST_25  F18   C2   C3   C4   180.00   0.0  0
 9MS  CONST_26  C33   C9   N7   C5   180.00   0.0  0
 9MS  CONST_27  C10   N8   C4   C5   180.00   0.0  0
 9MS  CONST_28  F18   C2   C1   C6   180.00   0.0  0
 9MS  CONST_29  N7    C9   N8   C10  180.00   0.0  0
 9MS  CONST_30  C3    C4   N8   C10    0.00   0.0  0
 9MS  CONST_31  CL35  C34  C31  C28  180.00   0.0  0
 9MS  CONST_32  C36   C29  C14  C28  180.00   0.0  0
 9MS  CONST_33  C31   C28  C14  O30  180.00   0.0  0
 9MS  CONST_34  C32   C29  C14  O30  180.00   0.0  0
 9MS  CONST_35  C36   C29  C32  C34  180.00   0.0  0
 9MS  CONST_36  CL35  C34  C32  C29  180.00   0.0  0
 9MS  CONST_37  H1    C6   C5   C4   180.00   0.0  0
 9MS  CONST_38  H17   C1   C6   C5   180.00   0.0  0
 9MS  CONST_39  H18   C3   C4   C5   180.00   0.0  0
 9MS  CONST_40  H31   C31  C28  C14  180.00   0.0  0
 9MS  CONST_41  H32   C32  C29  C14  180.00   0.0  0
 9MS  CONST_42  H16   C28  C31  C34  180.00   0.0  0
 9MS  CONST_43  C22   N13  C11  C10  180.00   0.0  0
 9MS  CONST_44  O12   C11  N13  C22    0.00   0.0  0
 9MS  CONST_45  H19   N13  C11  C10    0.00   0.0  0
 9MS  Var_01    C25   C24  C23  C15   54.83  30.0  1
 9MS  Var_02    C21   C20  C19  C17   54.78  30.0  1
 9MS  Var_03    C16   C17  C19  C20  -55.31  30.0  1
 9MS  Var_04    C19   C20  C21  C22  -55.44  30.0  1
 9MS  Var_05    C19   C17  C16  C22   56.53  30.0  1
 9MS  Var_06    C27   C26  C25  C24   56.57  30.0  1
 9MS  Var_07    C27   C15  C23  C24  -55.66  30.0  1
 9MS  Var_08    C23   C24  C25  C26  -54.92  30.0  1
 9MS  Var_09    O30   C33  C9   N7    10.47  30.0  1
 9MS  Var_10    C29   C14  O30  C33  178.57  30.0  1
 9MS  Var_11    H33   C36  C29  C14   59.52  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
 9MS  chir_01  C10  N8   C11  C27  positiv
 9MS  chir_02  C22  N13  C21  C16  negativ
 9MS  chir_03  C27  C15  C26  C10  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
 9MS  plan-1  C28   0.020
 9MS  plan-1  O30   0.020
 9MS  plan-1  C14   0.020
 9MS  plan-1  C31   0.020
 9MS  plan-1  C34   0.020
 9MS  plan-1  C32   0.020
 9MS  plan-1  C29   0.020
 9MS  plan-1  C36   0.020
 9MS  plan-1  CL35  0.020
 9MS  plan-1  H16   0.020
 9MS  plan-1  H31   0.020
 9MS  plan-1  H32   0.020
 9MS  plan-2  C4    0.020
 9MS  plan-2  C5    0.020
 9MS  plan-2  C6    0.020
 9MS  plan-2  C10   0.020
 9MS  plan-2  C1    0.020
 9MS  plan-2  C2    0.020
 9MS  plan-2  C3    0.020
 9MS  plan-2  N7    0.020
 9MS  plan-2  C9    0.020
 9MS  plan-2  N8    0.020
 9MS  plan-2  C33   0.020
 9MS  plan-2  F18   0.020
 9MS  plan-2  H1    0.020
 9MS  plan-2  H17   0.020
 9MS  plan-2  H18   0.020
 9MS  plan-3  C10   0.020
 9MS  plan-3  C22   0.020
 9MS  plan-3  C11   0.020
 9MS  plan-3  O12   0.020
 9MS  plan-3  N13   0.020
 9MS  plan-3  H19   0.020

