# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 04:32:22 2020
#   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  72  39  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   C1     0  -0.292  -3.4642   0.9886   1.7249
 35T  C16  C   C      0  -0.020  -4.1412   0.7180   2.9048
 35T  CL2  CL  CL     0  -0.133  -5.8766   0.7392   2.9046
 35T  C15  C   C1     0  -0.233  -3.4651   0.4277   4.0770
 35T  C14  C   C1     0  -0.247  -2.0762   0.4093   4.0512
 35T  C13  C   C1     0  -0.304  -1.3864   0.6777   2.8800
 35T  C6   C   C      0   0.205  -2.0747   0.9737   1.7039
 35T  C19  C   CR16   0  -0.404  -1.3404   1.2796   0.4224
 35T  C22  C   C      0  -0.387  -0.4792   2.5270   0.5351
 35T  C4   C   CR6    0  -0.244   0.2811   2.8029  -0.7627
 35T  C21  C   CH2    0  -0.517  -0.6967   3.1398  -1.9149
 35T  C23  C   C      0   0.408  -0.0553   3.1099  -3.3118
 35T  O3   O   O      0  -0.612   0.4129   4.1752  -3.7614
 35T  O2   O   OC    -1  -0.589  -0.0592   2.0025  -3.8905
 35T  C24  C   CH3    0  -0.638   1.2113   3.9946  -0.5286
 35T  C5   C   CR6    0   0.667   1.1370   1.5908  -1.1155
 35T  O1   O   O      0  -0.507   2.2053   1.7370  -1.6908
 35T  N1   N   NR6    0  -0.498   0.7163   0.3588  -0.7352
 35T  C18  C   CH1    0  -0.105   1.6141  -0.7888  -0.9096
 35T  C20  C   CH2    0  -0.633   2.9469  -0.6301  -0.1673
 35T  C29  C   CR16   0  -0.147  -0.5221   0.0484  -0.0260
 35T  C7   C   CR6    0   0.136  -1.4220  -0.8565  -0.8375
 35T  C8   C   CR16   0  -0.307  -2.0881  -1.9065  -0.2195
 35T  C9   C   CR16   0  -0.203  -2.9786  -2.7052  -0.9253
 35T  C10  C   CR6    0  -0.052  -3.1967  -2.4371  -2.2655
 35T  CL1  CL  CL     0  -0.137  -4.3021  -3.4277  -3.1661
 35T  C11  C   CR16   0  -0.209  -2.5403  -1.3955  -2.9057
 35T  C12  C   CR16   0  -0.307  -1.6525  -0.6102  -2.1886
 35T  S1   S   S      0   1.385   2.7610  -0.2774   1.5835
 35T  O4   O   OS     0  -0.653   2.4549   1.1361   1.7617
 35T  O5   O   OS     0  -0.666   1.8546  -1.2775   2.1394
 35T  N2   N   NR5    0  -0.588   4.2282  -0.5262   2.2541
 35T  C25  C   CH2    0  -0.265   5.2944   0.4738   2.0742
 35T  C26  C   CH2    0  -0.480   6.5484  -0.3044   2.4545
 35T  C27  C   CH2    0  -0.473   6.2351  -1.7234   1.9944
 35T  C28  C   CH2    0  -0.282   4.7686  -1.8920   2.3694
 35T  C1   C   CH2    0  -0.493   2.4326  -2.5211  -2.6544
 35T  C2   C   CH1    0  -0.211   1.8731  -1.1616  -2.3529
 35T  C3   C   CH2    0  -0.474   1.0219  -2.1890  -3.0288
 35T  H1   H   H      0   0.272  -4.0152   1.2049   0.8184
 35T  H2   H   H      0   0.278  -4.0040   0.2156   4.9902
 35T  H3   H   H      0   0.267  -1.5325   0.1782   4.9577
 35T  H4   H   H      0   0.251  -0.3031   0.6450   2.8837
 35T  H5   H   HCR6   0   0.276  -2.0989   1.4696  -0.3374
 35T  H6   H   H      0   0.246  -1.1177   3.3818   0.7732
 35T  H7   H   H      0   0.253   0.2363   2.4236   1.3541
 35T  H8   H   HCH2   0   0.226  -1.5367   2.4427  -1.9199
 35T  H9   H   HCH2   0   0.219  -1.1080   4.1299  -1.6967
 35T  H11  H   HCH3   0   0.223   1.9606   3.7708   0.2320
 35T  H12  H   HCH3   0   0.238   1.7196   4.2997  -1.4397
 35T  H13  H   HCH3   0   0.218   0.6225   4.8429  -0.1744
 35T  H14  H   HCH1   0   0.275   1.1028  -1.6395  -0.4510
 35T  H15  H   HCH2   0   0.301   3.4930  -1.5734  -0.2308
 35T  H16  H   HCH2   0   0.309   3.5670   0.1537  -0.5969
 35T  H17  H   HCR6   0   0.277  -0.2239  -0.4961   0.8740
 35T  H18  H   HCR6   0   0.254  -1.9149  -2.1135   0.8299
 35T  H19  H   HCR6   0   0.276  -3.4881  -3.5229  -0.4340
 35T  H20  H   HCR6   0   0.273  -2.7131  -1.2034  -3.9562
 35T  H21  H   HCR6   0   0.301  -1.1168   0.1843  -2.6994
 35T  H22  H   HCH2   0   0.240   5.3585   0.8218   1.0385
 35T  H23  H   HCH2   0   0.264   5.1267   1.3378   2.7146
 35T  H24  H   HCH2   0   0.259   7.4389   0.1140   1.9879
 35T  H25  H   HCH2   0   0.245   6.6924  -0.2792   3.5366
 35T  H26  H   HCH2   0   0.242   6.3563  -1.8057   0.9119
 35T  H27  H   HCH2   0   0.258   6.8667  -2.4783   2.4608
 35T  H28  H   HCH2   0   0.258   4.6527  -2.2460   3.3953
 35T  H29  H   HCH2   0   0.254   4.2531  -2.6000   1.7189
 35T  H30  H   HCH2   0   0.252   3.1805  -2.6005  -3.4327
 35T  H31  H   HCH2   0   0.243   2.5798  -3.2120  -1.8313
 35T  H32  H   HCH1   0   0.270   2.2346  -0.3533  -2.9732
 35T  H33  H   HCH2   0   0.249   0.7744  -2.0369  -4.0713
 35T  H34  H   HCH2   0   0.245   0.2323  -2.6517  -2.4508

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    1.736  0.020  1.736
 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  1.395  0.020  1.395
 35T  C6   C19  single    1.508  0.020  1.508
 35T  C19  C22  single    1.520  0.020  1.520
 35T  C19  C29  single    1.545  0.020  1.545
 35T  C22  C4   single    1.529  0.020  1.529
 35T  C4   C21  single    1.548  0.020  1.548
 35T  C4   C24  single    1.530  0.020  1.530
 35T  C4   C5   single    1.525  0.020  1.525
 35T  C21  C23  single    1.537  0.020  1.537
 35T  C23  O3   deloc     1.248  0.020  1.248
 35T  C23  O2   deloc     1.249  0.020  1.249
 35T  C5   O1   double    1.222  0.020  1.222
 35T  C5   N1   single    1.356  0.020  1.356
 35T  N1   C18  single    1.468  0.020  1.468
 35T  N1   C29  single    1.460  0.020  1.460
 35T  C18  C20  single    1.534  0.020  1.534
 35T  C18  C2   single    1.513  0.020  1.513
 35T  C20  S1   single    1.796  0.020  1.796
 35T  C29  C7   single    1.512  0.020  1.512
 35T  C7   C8   aromatic  1.389  0.020  1.389
 35T  C7   C12  aromatic  1.393  0.020  1.393
 35T  C8   C9   aromatic  1.389  0.020  1.389
 35T  C9   C10  aromatic  1.384  0.020  1.384
 35T  C10  CL1  single    1.736  0.020  1.736
 35T  C10  C11  aromatic  1.388  0.020  1.388
 35T  C11  C12  aromatic  1.385  0.020  1.385
 35T  S1   O4   double    1.457  0.020  1.457
 35T  S1   O5   double    1.460  0.020  1.460
 35T  S1   N2   single    1.632  0.020  1.632
 35T  N2   C25  single    1.473  0.020  1.473
 35T  N2   C28  single    1.473  0.020  1.473
 35T  C25  C26  single    1.524  0.020  1.524
 35T  C26  C27  single    1.524  0.020  1.524
 35T  C27  C28  single    1.523  0.020  1.523
 35T  C1   C2   single    1.501  0.020  1.501
 35T  C1   C3   single    1.497  0.020  1.497
 35T  C2   C3   single    1.496  0.020  1.496
 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  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   119.89  3.000
 35T  H1   C17  C16  120.19  3.000
 35T  C6   C17  C16  119.92  3.000
 35T  C15  C16  CL2  119.42  3.000
 35T  C15  C16  C17  121.54  3.000
 35T  CL2  C16  C17  119.05  3.000
 35T  H2   C15  C14  120.75  3.000
 35T  H2   C15  C16  120.86  3.000
 35T  C14  C15  C16  118.39  3.000
 35T  H3   C14  C13  119.96  3.000
 35T  H3   C14  C15  119.32  3.000
 35T  C13  C14  C15  120.72  3.000
 35T  H4   C13  C6   120.17  3.000
 35T  H4   C13  C14  119.27  3.000
 35T  C6   C13  C14  120.55  3.000
 35T  C19  C6   C13  121.29  3.000
 35T  C19  C6   C17  119.83  3.000
 35T  C13  C6   C17  118.89  3.000
 35T  H5   C19  C29  107.77  3.000
 35T  H5   C19  C22  107.63  3.000
 35T  C29  C19  C22  112.05  3.000
 35T  H5   C19  C6   106.78  3.000
 35T  C29  C19  C6   110.05  3.000
 35T  C22  C19  C6   112.29  3.000
 35T  H7   C22  H6   107.05  3.000
 35T  H7   C22  C4   109.13  3.000
 35T  H6   C22  C4   109.52  3.000
 35T  H7   C22  C19  110.43  3.000
 35T  H6   C22  C19  109.08  3.000
 35T  C4   C22  C19  111.52  3.000
 35T  C5   C4   C24  108.25  3.000
 35T  C5   C4   C21  110.80  3.000
 35T  C24  C4   C21  109.17  3.000
 35T  C5   C4   C22  109.39  3.000
 35T  C24  C4   C22  108.24  3.000
 35T  C21  C4   C22  110.91  3.000
 35T  H9   C21  H8   106.83  3.000
 35T  H9   C21  C23  110.83  3.000
 35T  H8   C21  C23  107.72  3.000
 35T  H9   C21  C4   106.62  3.000
 35T  H8   C21  C4   110.51  3.000
 35T  C23  C21  C4   114.11  3.000
 35T  O2   C23  O3   126.24  3.000
 35T  O2   C23  C21  115.90  3.000
 35T  O3   C23  C21  117.87  3.000
 35T  H13  C24  H12  107.83  3.000
 35T  H13  C24  H11  107.68  3.000
 35T  H12  C24  H11  108.71  3.000
 35T  H13  C24  C4   109.09  3.000
 35T  H12  C24  C4   112.00  3.000
 35T  H11  C24  C4   111.38  3.000
 35T  N1   C5   O1   120.78  3.000
 35T  N1   C5   C4   118.87  3.000
 35T  O1   C5   C4   120.30  3.000
 35T  C29  N1   C18  114.22  3.000
 35T  C29  N1   C5   126.32  3.000
 35T  C18  N1   C5   119.16  3.000
 35T  H14  C18  C2   106.77  3.000
 35T  H14  C18  C20  106.49  3.000
 35T  C2   C18  C20  109.78  3.000
 35T  H14  C18  N1   105.82  3.000
 35T  C2   C18  N1   114.25  3.000
 35T  C20  C18  N1   113.15  3.000
 35T  H16  C20  H15  108.33  3.000
 35T  H16  C20  S1   107.61  3.000
 35T  H15  C20  S1   106.15  3.000
 35T  H16  C20  C18  112.26  3.000
 35T  H15  C20  C18  108.48  3.000
 35T  S1   C20  C18  113.72  3.000
 35T  H17  C29  C7   107.82  3.000
 35T  H17  C29  N1   105.92  3.000
 35T  C7   C29  N1   111.78  3.000
 35T  H17  C29  C19  107.61  3.000
 35T  C7   C29  C19  108.51  3.000
 35T  N1   C29  C19  114.88  3.000
 35T  C12  C7   C8   119.08  3.000
 35T  C12  C7   C29  120.88  3.000
 35T  C8   C7   C29  119.94  3.000
 35T  H18  C8   C9   119.00  3.000
 35T  H18  C8   C7   119.92  3.000
 35T  C9   C8   C7   121.08  3.000
 35T  H19  C9   C10  120.80  3.000
 35T  H19  C9   C8   120.40  3.000
 35T  C10  C9   C8   118.80  3.000
 35T  C11  C10  CL1  119.35  3.000
 35T  C11  C10  C9   121.17  3.000
 35T  CL1  C10  C9   119.48  3.000
 35T  H20  C11  C12  120.29  3.000
 35T  H20  C11  C10  120.38  3.000
 35T  C12  C11  C10  119.33  3.000
 35T  H21  C12  C11  119.17  3.000
 35T  H21  C12  C7   120.27  3.000
 35T  C11  C12  C7   120.54  3.000
 35T  N2   S1   O5   107.29  3.000
 35T  N2   S1   O4   106.65  3.000
 35T  O5   S1   O4   119.18  3.000
 35T  N2   S1   C20  106.12  3.000
 35T  O5   S1   C20  107.52  3.000
 35T  O4   S1   C20  109.36  3.000
 35T  C28  N2   C25  111.93  3.000
 35T  C28  N2   S1   120.21  3.000
 35T  C25  N2   S1   119.80  3.000
 35T  H23  C25  H22  108.27  3.000
 35T  H23  C25  C26  112.66  3.000
 35T  H22  C25  C26  110.51  3.000
 35T  H23  C25  N2   110.82  3.000
 35T  H22  C25  N2   111.95  3.000
 35T  C26  C25  N2   102.62  3.000
 35T  H25  C26  H24  107.93  3.000
 35T  H25  C26  C27  110.35  3.000
 35T  H24  C26  C27  113.36  3.000
 35T  H25  C26  C25  110.13  3.000
 35T  H24  C26  C25  111.70  3.000
 35T  C27  C26  C25  103.35  3.000
 35T  H27  C27  H26  107.92  3.000
 35T  H27  C27  C28  112.10  3.000
 35T  H26  C27  C28  110.02  3.000
 35T  H27  C27  C26  113.38  3.000
 35T  H26  C27  C26  110.27  3.000
 35T  C28  C27  C26  103.10  3.000
 35T  H29  C28  H28  107.44  3.000
 35T  H29  C28  C27  112.33  3.000
 35T  H28  C28  C27  111.68  3.000
 35T  H29  C28  N2   112.44  3.000
 35T  H28  C28  N2   109.59  3.000
 35T  C27  C28  N2   103.37  3.000
 35T  H31  C1   H30  113.90  3.000
 35T  H31  C1   C3   117.33  3.000
 35T  H30  C1   C3   119.19  3.000
 35T  H31  C1   C2   118.37  3.000
 35T  H30  C1   C2   117.94  3.000
 35T  C3   C1   C2    59.86  3.000
 35T  H32  C2   C3   116.39  3.000
 35T  H32  C2   C1   115.93  3.000
 35T  C3   C2   C1    59.94  3.000
 35T  H32  C2   C18  114.86  3.000
 35T  C3   C2   C18  120.19  3.000
 35T  C1   C2   C18  118.60  3.000
 35T  H34  C3   H33  114.05  3.000
 35T  H34  C3   C2   117.87  3.000
 35T  H33  C3   C2   117.97  3.000
 35T  H34  C3   C1   117.33  3.000
 35T  H33  C3   C1   119.19  3.000
 35T  C2   C3   C1    60.20  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  Var_01    C27  C26  C25  N2    33.20  30.0  1
 35T  Var_02    C26  C27  C28  N2    30.50  30.0  1
 35T  Var_03    C27  C28  N2   C25  -10.04  30.0  1
 35T  Var_04    C28  C27  C26  C25  -39.93  30.0  1
 35T  Var_05    C28  N2   C25  C26  -14.54  30.0  1
 35T  Var_06    C3   C1   C2   C18  110.26  30.0  1
 35T  Var_07    C25  N2   S1   C20   76.22  30.0  3
 35T  Var_08    O3   C23  C21  C4   -91.85  30.0  3
 35T  Var_09    N2   S1   C20  C18  165.74  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  C4   0.020
 35T  plan-1  C5   0.020
 35T  plan-1  O1   0.020
 35T  plan-1  N1   0.020
 35T  plan-1  C18  0.020
 35T  plan-1  C29  0.020
 35T  plan-2  C17  0.020
 35T  plan-2  C16  0.020
 35T  plan-2  CL2  0.020
 35T  plan-2  C15  0.020
 35T  plan-2  C14  0.020
 35T  plan-2  C13  0.020
 35T  plan-2  C6   0.020
 35T  plan-2  C19  0.020
 35T  plan-2  H1   0.020
 35T  plan-2  H2   0.020
 35T  plan-2  H3   0.020
 35T  plan-2  H4   0.020
 35T  plan-3  C21  0.020
 35T  plan-3  C23  0.020
 35T  plan-3  O3   0.020
 35T  plan-3  O2   0.020
 35T  plan-4  C29  0.020
 35T  plan-4  C7   0.020
 35T  plan-4  C8   0.020
 35T  plan-4  C9   0.020
 35T  plan-4  C10  0.020
 35T  plan-4  CL1  0.020
 35T  plan-4  C11  0.020
 35T  plan-4  C12  0.020
 35T  plan-4  H18  0.020
 35T  plan-4  H19  0.020
 35T  plan-4  H20  0.020
 35T  plan-4  H21  0.020

