# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 11:55:38 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(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
 35T  35T  '{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid'  ligand  73  39  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_35T
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
 35T  C17  C   CR16  0  -0.282  29.6697  -2.6396  -15.1307
 35T  C16  C   CR6   0  -0.020  30.7665  -3.4303  -15.4385
 35T  CL2  CL  CL    0  -0.131  31.0782  -4.8478  -14.4874
 35T  C15  C   CR16  0  -0.232  31.6147  -3.1150  -16.4861
 35T  C14  C   CR16  0  -0.244  31.3442  -1.9784  -17.2365
 35T  C13  C   CR16  0  -0.309  30.2508  -1.1793  -16.9419
 35T  C6   C   CR6   0   0.210  29.4040  -1.5016  -15.8828
 35T  C19  C   CH1   0  -0.404  28.2062  -0.6473  -15.5480
 35T  C22  C   CH2   0  -0.399  28.5682   0.7999  -15.2786
 35T  C4   C   CT    0  -0.250  27.3378   1.6103  -14.8826
 35T  C21  C   CH2   0  -0.548  26.6744   1.1390  -13.5599
 35T  C23  C   C     0   0.535  27.6162   1.1386  -12.3855
 35T  O3   O   O     0  -0.436  28.3785   0.2394  -12.1272
 35T  O2   O   OH1   0  -0.583  27.5215   2.2415  -11.6534
 35T  C24  C   CH3   0  -0.644  27.7330   3.0843  -14.7703
 35T  C5   C   C     0   0.643  26.2464   1.4730  -15.9461
 35T  O1   O   O     0  -0.491  25.4000   2.3469  -16.0594
 35T  N1   N   NT    0  -0.497  26.2272   0.3710  -16.7338
 35T  C18  C   CH1   0  -0.102  25.3200   0.3422  -17.8902
 35T  C20  C   CH2   0  -0.636  25.5273   1.5083  -18.8648
 35T  C29  C   CH1   0  -0.150  27.1764  -0.7463  -16.6854
 35T  C7   C   CR6   0   0.153  26.4647  -2.0775  -16.5980
 35T  C8   C   CR16  0  -0.289  25.6140  -2.3637  -15.5349
 35T  C9   C   CR16  0  -0.201  24.9951  -3.5966  -15.4270
 35T  C10  C   CR6   0  -0.052  25.2288  -4.5543  -16.4041
 35T  CL1  CL  CL    0  -0.129  24.4529  -6.0997  -16.2820
 35T  C11  C   CR16  0  -0.200  26.0695  -4.2966  -17.4729
 35T  C12  C   CR16  0  -0.306  26.6838  -3.0540  -17.5595
 35T  S1   S   S     0   1.387  27.2269   1.7018  -19.4128
 35T  O4   O   OS    0  -0.665  27.6789   0.4080  -19.9141
 35T  O5   O   OS    0  -0.655  27.9903   2.3607  -18.3606
 35T  N2   N   N     0  -0.593  27.1778   2.7254  -20.6789
 35T  C25  C   CH2   0  -0.265  26.9988   4.1689  -20.4636
 35T  C26  C   CH2   0  -0.474  26.7455   4.6758  -21.8767
 35T  C27  C   CH2   0  -0.479  25.9605   3.5382  -22.5204
 35T  C28  C   CH2   0  -0.273  26.6317   2.2824  -21.9738
 35T  C1   C   CH2   0  -0.489  22.8976  -0.2372  -18.5912
 35T  C2   C   CH1   0  -0.223  23.8539   0.2361  -17.5362
 35T  C3   C   CH2   0  -0.477  23.1930  -1.1013  -17.4064
 35T  H1   H   HCR6  0   0.271  29.0179  -2.9097  -14.3094
 35T  H2   H   HCR6  0   0.279  32.4671  -3.7389  -16.7173
 35T  H3   H   HCR6  0   0.268  31.9967  -1.7184  -18.0595
 35T  H4   H   HCR6  0   0.252  30.0624  -0.3023  -17.5504
 35T  H5   H   HCH1  0   0.275  27.7689  -1.0565  -14.6336
 35T  H6   H   HCH2  0   0.261  29.3326   0.8547  -14.5024
 35T  H7   H   HCH2  0   0.258  29.0018   1.2552  -16.1720
 35T  H8   H   HCH2  0   0.288  25.8225   1.7882  -13.3548
 35T  H9   H   HCH2  0   0.286  26.2853   0.1250  -13.6605
 35T  H10  H   HOH1  0   0.481  28.1565   2.2103  -10.9214
 35T  H11  H   HCH3  0   0.241  26.9123   3.7024  -14.4118
 35T  H12  H   HCH3  0   0.234  28.5661   3.1993  -14.0759
 35T  H13  H   HCH3  0   0.244  28.0566   3.4714  -15.7357
 35T  H14  H   HCH1  0   0.282  25.5833  -0.5618  -18.4439
 35T  H15  H   HCH2  0   0.308  24.9377   1.3023  -19.7607
 35T  H16  H   HCH2  0   0.307  25.2046   2.4640  -18.4560
 35T  H17  H   HCH1  0   0.279  27.7272  -0.7293  -17.6303
 35T  H18  H   HCR6  0   0.267  25.4142  -1.6156  -14.7778
 35T  H19  H   HCR6  0   0.280  24.3334  -3.8061  -14.5976
 35T  H20  H   HCR6  0   0.281  26.2453  -5.0477  -18.2308
 35T  H21  H   HCR6  0   0.262  27.3440  -2.8502  -18.3941
 35T  H22  H   HCH2  0   0.238  26.1406   4.3841  -19.8186
 35T  H23  H   HCH2  0   0.266  27.8861   4.6073  -20.0113
 35T  H24  H   HCH2  0   0.258  26.2060   5.6220  -21.8738
 35T  H25  H   HCH2  0   0.246  27.6942   4.8307  -22.3946
 35T  H26  H   HCH2  0   0.244  24.9175   3.5742  -22.1981
 35T  H27  H   HCH2  0   0.259  25.9744   3.5664  -23.6090
 35T  H28  H   HCH2  0   0.258  27.4432   1.9390  -22.6169
 35T  H29  H   HCH2  0   0.252  25.9235   1.4590  -21.8669
 35T  H30  H   HCH2  0   0.255  21.9356   0.2537  -18.6589
 35T  H31  H   HCH2  0   0.247  23.3038  -0.5470  -19.5475
 35T  H32  H   HCH1  0   0.272  23.4815   1.0188  -16.8893
 35T  H33  H   HCH2  0   0.252  22.4359  -1.2171  -16.6415
 35T  H34  H   HCH2  0   0.248  23.7898  -1.9888  -17.5720

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
 35T  C17  C16  aromatic  1.387  0.020  1.387
 35T  C17  C6   aromatic  1.390  0.020  1.390
 35T  C16  CL2  single    1.735  0.020  1.735
 35T  C16  C15  aromatic  1.384  0.020  1.384
 35T  C15  C14  aromatic  1.389  0.020  1.389
 35T  C14  C13  aromatic  1.386  0.020  1.386
 35T  C13  C6   aromatic  1.394  0.020  1.394
 35T  C6   C19  single    1.509  0.020  1.509
 35T  C19  C22  single    1.516  0.020  1.516
 35T  C19  C29  single    1.538  0.020  1.538
 35T  C22  C4   single    1.526  0.020  1.526
 35T  C4   C21  single    1.553  0.020  1.553
 35T  C4   C24  single    1.530  0.020  1.530
 35T  C4   C5   single    1.530  0.020  1.530
 35T  C21  C23  single    1.505  0.020  1.505
 35T  C23  O3   double    1.207  0.020  1.207
 35T  C23  O2   single    1.327  0.020  1.327
 35T  C5   O1   double    1.222  0.020  1.222
 35T  C5   N1   single    1.355  0.020  1.355
 35T  N1   C18  single    1.470  0.020  1.470
 35T  N1   C29  single    1.467  0.020  1.467
 35T  C18  C20  single    1.534  0.020  1.534
 35T  C18  C2   single    1.512  0.020  1.512
 35T  C20  S1   single    1.796  0.020  1.796
 35T  C29  C7   single    1.512  0.020  1.512
 35T  C7   C8   aromatic  1.391  0.020  1.391
 35T  C7   C12  aromatic  1.388  0.020  1.388
 35T  C8   C9   aromatic  1.384  0.020  1.384
 35T  C9   C10  aromatic  1.388  0.020  1.388
 35T  C10  CL1  single    1.734  0.020  1.734
 35T  C10  C11  aromatic  1.384  0.020  1.384
 35T  C11  C12  aromatic  1.389  0.020  1.389
 35T  S1   O4   double    1.459  0.020  1.459
 35T  S1   O5   double    1.457  0.020  1.457
 35T  S1   N2   single    1.629  0.020  1.629
 35T  N2   C25  single    1.470  0.020  1.470
 35T  N2   C28  single    1.474  0.020  1.474
 35T  C25  C26  single    1.523  0.020  1.523
 35T  C26  C27  single    1.525  0.020  1.525
 35T  C27  C28  single    1.525  0.020  1.525
 35T  C1   C2   single    1.500  0.020  1.500
 35T  C1   C3   single    1.496  0.020  1.496
 35T  C2   C3   single    1.497  0.020  1.497
 35T  C17  H1   single    0.930  0.020  1.080
 35T  C15  H2   single    0.930  0.020  1.080
 35T  C14  H3   single    0.930  0.020  1.080
 35T  C13  H4   single    0.930  0.020  1.080
 35T  C19  H5   single    0.970  0.020  1.090
 35T  C22  H6   single    0.970  0.020  1.090
 35T  C22  H7   single    0.970  0.020  1.090
 35T  C21  H8   single    0.970  0.020  1.090
 35T  C21  H9   single    0.970  0.020  1.090
 35T  O2   H10  single    0.850  0.020  0.980
 35T  C24  H11  single    0.970  0.020  1.090
 35T  C24  H12  single    0.970  0.020  1.090
 35T  C24  H13  single    0.970  0.020  1.090
 35T  C18  H14  single    0.970  0.020  1.090
 35T  C20  H15  single    0.970  0.020  1.090
 35T  C20  H16  single    0.970  0.020  1.090
 35T  C29  H17  single    0.970  0.020  1.090
 35T  C8   H18  single    0.930  0.020  1.080
 35T  C9   H19  single    0.930  0.020  1.080
 35T  C11  H20  single    0.930  0.020  1.080
 35T  C12  H21  single    0.930  0.020  1.080
 35T  C25  H22  single    0.970  0.020  1.090
 35T  C25  H23  single    0.970  0.020  1.090
 35T  C26  H24  single    0.970  0.020  1.090
 35T  C26  H25  single    0.970  0.020  1.090
 35T  C27  H26  single    0.970  0.020  1.090
 35T  C27  H27  single    0.970  0.020  1.090
 35T  C28  H28  single    0.970  0.020  1.090
 35T  C28  H29  single    0.970  0.020  1.090
 35T  C1   H30  single    0.970  0.020  1.090
 35T  C1   H31  single    0.970  0.020  1.090
 35T  C2   H32  single    0.970  0.020  1.090
 35T  C3   H33  single    0.970  0.020  1.090
 35T  C3   H34  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
 35T  H1   C17  C6   119.98  3.000
 35T  H1   C17  C16  120.14  3.000
 35T  C6   C17  C16  119.88  3.000
 35T  C15  C16  CL2  119.40  3.000
 35T  C15  C16  C17  121.51  3.000
 35T  CL2  C16  C17  119.09  3.000
 35T  H2   C15  C14  120.69  3.000
 35T  H2   C15  C16  120.88  3.000
 35T  C14  C15  C16  118.43  3.000
 35T  H3   C14  C13  119.93  3.000
 35T  H3   C14  C15  119.36  3.000
 35T  C13  C14  C15  120.71  3.000
 35T  H4   C13  C6   120.54  3.000
 35T  H4   C13  C14  118.97  3.000
 35T  C6   C13  C14  120.50  3.000
 35T  C19  C6   C13  121.33  3.000
 35T  C19  C6   C17  119.69  3.000
 35T  C13  C6   C17  118.97  3.000
 35T  H5   C19  C29  109.07  3.000
 35T  H5   C19  C22  107.72  3.000
 35T  C29  C19  C22  110.66  3.000
 35T  H5   C19  C6   106.94  3.000
 35T  C29  C19  C6   109.33  3.000
 35T  C22  C19  C6   112.98  3.000
 35T  H7   C22  H6   106.43  3.000
 35T  H7   C22  C4   108.12  3.000
 35T  H6   C22  C4   110.72  3.000
 35T  H7   C22  C19  110.33  3.000
 35T  H6   C22  C19  109.99  3.000
 35T  C4   C22  C19  111.14  3.000
 35T  C5   C4   C24  108.77  3.000
 35T  C5   C4   C21  105.08  3.000
 35T  C24  C4   C21  109.88  3.000
 35T  C5   C4   C22  110.31  3.000
 35T  C24  C4   C22  108.81  3.000
 35T  C21  C4   C22  113.85  3.000
 35T  H9   C21  H8   106.98  3.000
 35T  H9   C21  C23  107.15  3.000
 35T  H8   C21  C23  110.01  3.000
 35T  H9   C21  C4   110.85  3.000
 35T  H8   C21  C4   108.26  3.000
 35T  C23  C21  C4   113.41  3.000
 35T  O2   C23  O3   123.11  3.000
 35T  O2   C23  C21  112.67  3.000
 35T  O3   C23  C21  124.22  3.000
 35T  H10  O2   C23  110.06  3.000
 35T  H13  C24  H12  107.45  3.000
 35T  H13  C24  H11  108.31  3.000
 35T  H12  C24  H11  107.84  3.000
 35T  H13  C24  C4   110.73  3.000
 35T  H12  C24  C4   110.22  3.000
 35T  H11  C24  C4   112.12  3.000
 35T  N1   C5   O1   121.20  3.000
 35T  N1   C5   C4   119.16  3.000
 35T  O1   C5   C4   119.62  3.000
 35T  C29  N1   C18  114.23  3.000
 35T  C29  N1   C5   126.24  3.000
 35T  C18  N1   C5   118.82  3.000
 35T  H14  C18  C2   107.12  3.000
 35T  H14  C18  C20  105.93  3.000
 35T  C2   C18  C20  109.46  3.000
 35T  H14  C18  N1   105.44  3.000
 35T  C2   C18  N1   114.55  3.000
 35T  C20  C18  N1   113.67  3.000
 35T  H16  C20  H15  108.28  3.000
 35T  H16  C20  S1   107.49  3.000
 35T  H15  C20  S1   106.31  3.000
 35T  H16  C20  C18  112.88  3.000
 35T  H15  C20  C18  107.75  3.000
 35T  S1   C20  C18  113.81  3.000
 35T  H17  C29  C7   107.49  3.000
 35T  H17  C29  N1   106.59  3.000
 35T  C7   C29  N1   111.58  3.000
 35T  H17  C29  C19  107.51  3.000
 35T  C7   C29  C19  109.22  3.000
 35T  N1   C29  C19  114.13  3.000
 35T  C12  C7   C8   118.76  3.000
 35T  C12  C7   C29  120.34  3.000
 35T  C8   C7   C29  120.87  3.000
 35T  H18  C8   C9   118.59  3.000
 35T  H18  C8   C7   120.32  3.000
 35T  C9   C8   C7   121.09  3.000
 35T  H19  C9   C10  120.61  3.000
 35T  H19  C9   C8   120.40  3.000
 35T  C10  C9   C8   118.99  3.000
 35T  C11  C10  CL1  119.49  3.000
 35T  C11  C10  C9   121.16  3.000
 35T  CL1  C10  C9   119.35  3.000
 35T  H20  C11  C12  120.38  3.000
 35T  H20  C11  C10  120.70  3.000
 35T  C12  C11  C10  118.91  3.000
 35T  H21  C12  C11  119.07  3.000
 35T  H21  C12  C7   119.83  3.000
 35T  C11  C12  C7   121.10  3.000
 35T  N2   S1   O5   107.03  3.000
 35T  N2   S1   O4   107.43  3.000
 35T  O5   S1   O4   119.11  3.000
 35T  N2   S1   C20  106.04  3.000
 35T  O5   S1   C20  108.91  3.000
 35T  O4   S1   C20  107.60  3.000
 35T  C28  N2   C25  112.25  3.000
 35T  C28  N2   S1   120.35  3.000
 35T  C25  N2   S1   120.45  3.000
 35T  H23  C25  H22  108.37  3.000
 35T  H23  C25  C26  112.78  3.000
 35T  H22  C25  C26  110.54  3.000
 35T  H23  C25  N2   110.92  3.000
 35T  H22  C25  N2   112.00  3.000
 35T  C26  C25  N2   102.19  3.000
 35T  H25  C26  H24  107.97  3.000
 35T  H25  C26  C27  110.67  3.000
 35T  H24  C26  C27  113.22  3.000
 35T  H25  C26  C25  110.06  3.000
 35T  H24  C26  C25  111.66  3.000
 35T  C27  C26  C25  103.24  3.000
 35T  H27  C27  H26  107.84  3.000
 35T  H27  C27  C28  111.96  3.000
 35T  H26  C27  C28  109.98  3.000
 35T  H27  C27  C26  113.33  3.000
 35T  H26  C27  C26  110.03  3.000
 35T  C28  C27  C26  103.67  3.000
 35T  H29  C28  H28  107.63  3.000
 35T  H29  C28  C27  111.76  3.000
 35T  H28  C28  C27  112.05  3.000
 35T  H29  C28  N2   112.41  3.000
 35T  H28  C28  N2   109.69  3.000
 35T  C27  C28  N2   103.33  3.000
 35T  H31  C1   H30  114.05  3.000
 35T  H31  C1   C3   117.37  3.000
 35T  H30  C1   C3   119.15  3.000
 35T  H31  C1   C2   118.13  3.000
 35T  H30  C1   C2   117.87  3.000
 35T  C3   C1   C2    59.97  3.000
 35T  H32  C2   C3   116.26  3.000
 35T  H32  C2   C1   115.43  3.000
 35T  C3   C2   C1    59.87  3.000
 35T  H32  C2   C18  115.03  3.000
 35T  C3   C2   C18  120.73  3.000
 35T  C1   C2   C18  118.39  3.000
 35T  H34  C3   H33  113.96  3.000
 35T  H34  C3   C2   118.41  3.000
 35T  H33  C3   C2   117.75  3.000
 35T  H34  C3   C1   117.47  3.000
 35T  H33  C3   C1   118.91  3.000
 35T  C2   C3   C1    60.17  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
 35T  CONST_01  C14  C15  C16  C17    0.00   0.0  0
 35T  CONST_02  C14  C13  C6   C17    0.00   0.0  0
 35T  CONST_03  C13  C6   C17  C16    0.00   0.0  0
 35T  CONST_04  C13  C14  C15  C16    0.00   0.0  0
 35T  CONST_05  C6   C17  C16  C15    0.00   0.0  0
 35T  CONST_06  C6   C13  C14  C15    0.00   0.0  0
 35T  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 35T  CONST_08  C10  C11  C12  C7     0.00   0.0  0
 35T  CONST_09  C11  C12  C7   C8     0.00   0.0  0
 35T  CONST_10  C11  C10  C9   C8     0.00   0.0  0
 35T  CONST_11  C12  C7   C8   C9     0.00   0.0  0
 35T  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 35T  CONST_13  C19  C6   C17  C16  180.00   0.0  0
 35T  CONST_14  C19  C6   C13  C14  180.00   0.0  0
 35T  CONST_15  C9   C8   C7   C29  180.00   0.0  0
 35T  CONST_16  C11  C12  C7   C29  180.00   0.0  0
 35T  CONST_17  C29  N1   C5   C4     0.00   0.0  0
 35T  CONST_18  C6   C17  C16  CL2  180.00   0.0  0
 35T  CONST_19  C14  C15  C16  CL2  180.00   0.0  0
 35T  CONST_20  CL1  C10  C9   C8   180.00   0.0  0
 35T  CONST_21  C12  C11  C10  CL1  180.00   0.0  0
 35T  CONST_22  C18  N1   C5   C4   180.00   0.0  0
 35T  CONST_23  C29  N1   C5   O1   180.00   0.0  0
 35T  CONST_24  H2   C15  C16  C17  180.00   0.0  0
 35T  CONST_25  H4   C13  C6   C17  180.00   0.0  0
 35T  CONST_26  H3   C14  C15  C16  180.00   0.0  0
 35T  CONST_27  H1   C17  C16  C15  180.00   0.0  0
 35T  CONST_28  H18  C8   C7   C29    0.00   0.0  0
 35T  CONST_29  H21  C12  C7   C29    0.00   0.0  0
 35T  CONST_30  H19  C9   C8   C7   180.00   0.0  0
 35T  CONST_31  H20  C11  C12  C7   180.00   0.0  0
 35T  CONST_32  C18  N1   C5   O1     0.00   0.0  0
 35T  CONST_33  H10  O2   C23  C21  180.00   0.0  0
 35T  Var_01    C27  C26  C25  N2    34.94  30.0  1
 35T  Var_02    C26  C27  C28  N2    27.24  30.0  1
 35T  Var_03    C27  C28  N2   C25   -5.35  30.0  1
 35T  Var_04    C28  C27  C26  C25  -39.09  30.0  1
 35T  Var_05    C28  N2   C25  C26  -18.64  30.0  1
 35T  Var_06    C3   C1   C2   C18  110.97  30.0  1
 35T  Var_07    C25  N2   S1   C20   76.44  30.0  3
 35T  Var_08    O3   C23  C21  C4   -83.59  30.0  3
 35T  Var_09    N2   S1   C20  C18  166.80  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
 35T  chir_01  C19  C6   C22  C29  negativ
 35T  chir_02  C4   C5   C21  C22  negativ
 35T  chir_03  C18  N1   C20  C2   positiv
 35T  chir_04  C29  N1   C7   C19  positiv
 35T  chir_05  C2   C18  C1   C3   both

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
 35T  plan-1  C17  0.020
 35T  plan-1  C16  0.020
 35T  plan-1  CL2  0.020
 35T  plan-1  C15  0.020
 35T  plan-1  C14  0.020
 35T  plan-1  C13  0.020
 35T  plan-1  C6   0.020
 35T  plan-1  C19  0.020
 35T  plan-1  H1   0.020
 35T  plan-1  H2   0.020
 35T  plan-1  H3   0.020
 35T  plan-1  H4   0.020
 35T  plan-2  C21  0.020
 35T  plan-2  C23  0.020
 35T  plan-2  O3   0.020
 35T  plan-2  O2   0.020
 35T  plan-2  H10  0.020
 35T  plan-3  C29  0.020
 35T  plan-3  C7   0.020
 35T  plan-3  C8   0.020
 35T  plan-3  C9   0.020
 35T  plan-3  C10  0.020
 35T  plan-3  CL1  0.020
 35T  plan-3  C11  0.020
 35T  plan-3  C12  0.020
 35T  plan-3  H18  0.020
 35T  plan-3  H19  0.020
 35T  plan-3  H20  0.020
 35T  plan-3  H21  0.020
 35T  plan-4  C4   0.020
 35T  plan-4  C5   0.020
 35T  plan-4  O1   0.020
 35T  plan-4  N1   0.020
 35T  plan-4  C18  0.020
 35T  plan-4  C29  0.020

