# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:46:26 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(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
 T5F  T5F  '(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid'  ligand  78  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T5F
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
 T5F  C1   C  CH2    0  -0.472  -2.7221  -1.6353   1.5638
 T5F  C2   C  CH2    0  -0.270   7.5731  -1.5988   0.1711
 T5F  C3   C  CH2    0  -0.426   6.3173  -1.8880   0.9783
 T5F  C7   C  C      0   0.483   1.3407  -1.1331   1.5728
 T5F  C8   C  CH2    0  -0.423  -3.7917  -0.7989  -0.5230
 T5F  C9   C  CH2    0  -0.419  -4.2853  -3.1539  -1.1973
 T5F  C10  C  CH1    0  -0.252  -4.8189  -1.9309  -0.4465
 T5F  C11  C  CH2    0  -0.417  -3.2297  -3.9886   0.9057
 T5F  C12  C  CH1    0  -0.250  -3.7550  -2.7596   1.6508
 T5F  C13  C  CH2    0  -0.417  -5.0684  -2.2986   1.0164
 T5F  C14  C  CH1    0  -0.187  -0.0441   1.6224  -0.6324
 T5F  C15  C  C      0   0.540  -1.0089   0.4784  -0.9490
 T5F  C19  C  CH2    0  -0.430  -1.9383  -2.4980  -0.6323
 T5F  C21  C  CH2    0  -0.388  -0.6448   2.9503  -1.0899
 T5F  C22  C  CH1    0  -0.250  -1.9712   3.3274  -0.4334
 T5F  C24  C  CH2    0  -0.428  -3.1929   3.8895   1.7099
 T5F  C27  C  CH1    0  -0.253  -2.9757  -3.6212  -0.5570
 T5F  C18  C  CT     0   0.171  -2.4657  -1.2560   0.0989
 T5F  N17  N  NH1    0  -0.693  -1.4880  -0.1713   0.1136
 T5F  O16  O  O      0  -0.500  -1.3042   0.2502  -2.1164
 T5F  C23  C  CH2    0  -0.420  -1.8698   3.4506   1.0881
 T5F  C25  C  CH2    0  -0.428  -3.6934   5.1953   1.1032
 T5F  C28  C  CH2    0  -0.432  -3.8065   5.0796  -0.4129
 T5F  C29  C  CH2    0  -0.411  -2.4842   4.6386  -1.0312
 T5F  N13  N  NC1    0  -0.759   1.2133   1.3581  -1.3298
 T5F  S1   S  S      0   1.492   2.6508   1.6160  -0.5804
 T5F  O12  O  OS     0  -0.667   3.6483   1.1563  -1.5286
 T5F  O1   O  OS     0  -0.675   2.6528   2.9928  -0.1154
 T5F  N10  N  NC1    0  -0.721   2.7763   0.7164   0.7847
 T5F  C6   C  CH1    0  -0.247   2.5873  -0.7332   0.7356
 T5F  C5   C  CH2    0  -0.394   3.8371  -1.4525   1.2436
 T5F  C4   C  CH2    0  -0.413   5.0896  -1.1760   0.4253
 T5F  N1   N  NH2    0  -0.801   8.7294  -2.2874   0.7286
 T5F  H1   H  HCH2   0   0.229  -3.0741  -0.7547   2.1137
 T5F  H2   H  HCH2   0   0.247  -1.7786  -1.9496   2.0235
 T5F  H3   H  HCH2   0   0.185   7.3823  -1.8477  -0.8835
 T5F  H4   H  HCH2   0   0.209   7.7716  -0.5234   0.1974
 T5F  H5   H  HCH2   0   0.208   6.1391  -2.9695   0.9939
 T5F  H6   H  HCH2   0   0.210   6.4829  -1.5878   2.0179
 T5F  H7   H  HCH2   0   0.238  -3.6437  -0.5001  -1.5620
 T5F  H8   H  HCH2   0   0.221  -4.1511   0.0831   0.0183
 T5F  H9   H  HCH2   0   0.223  -5.0237  -3.9616  -1.1701
 T5F  H10  H  HCH2   0   0.222  -4.1253  -2.9078  -2.2519
 T5F  H11  H  HCH1   0   0.225  -5.7531  -1.5965  -0.9072
 T5F  H12  H  HCH2   0   0.222  -2.3057  -4.3443   1.3724
 T5F  H13  H  HCH2   0   0.222  -3.9544  -4.8071   0.9710
 T5F  H14  H  HCH1   0   0.227  -3.9200  -3.0088   2.7029
 T5F  H15  H  HCH2   0   0.222  -5.4680  -1.4371   1.5609
 T5F  H16  H  HCH2   0   0.223  -5.8197  -3.0920   1.0871
 T5F  H17  H  HCH1   0   0.256   0.1433   1.6584   0.4428
 T5F  H18  H  HCH2   0   0.237  -1.0000  -2.8058  -0.1618
 T5F  H19  H  HCH2   0   0.232  -1.7212  -2.2571  -1.6745
 T5F  H20  H  HCH2   0   0.234   0.0920   3.7352  -0.8942
 T5F  H21  H  HCH2   0   0.230  -0.7748   2.9092  -2.1748
 T5F  H22  H  HCH1   0   0.217  -2.7157   2.5502  -0.6567
 T5F  H23  H  HCH2   0   0.208  -3.9409   3.1055   1.5458
 T5F  H24  H  HCH2   0   0.226  -3.0816   3.9896   2.7922
 T5F  H25  H  HCH1   0   0.224  -2.5956  -4.4945  -1.0958
 T5F  H26  H  HNH1   0   0.416  -1.0066  -0.0217   0.9941
 T5F  H27  H  HCH2   0   0.219  -1.5631   2.5024   1.5366
 T5F  H28  H  HCH2   0   0.209  -1.0871   4.1785   1.3349
 T5F  H29  H  HCH2   0   0.225  -4.6574   5.4709   1.5381
 T5F  H30  H  HCH2   0   0.207  -2.9957   6.0019   1.3546
 T5F  H31  H  HCH2   0   0.208  -4.5838   4.3485  -0.6618
 T5F  H32  H  HCH2   0   0.225  -4.1241   6.0309  -0.8470
 T5F  H33  H  HCH2   0   0.206  -1.7300   5.4181  -0.8684
 T5F  H34  H  HCH2   0   0.225  -2.5914   4.5319  -2.1144
 T5F  H35  H  HNC1   0   0.415   1.2189   0.6118  -2.0130
 T5F  H36  H  HNC1   0   0.398   2.2049   1.1052   1.5348
 T5F  H37  H  HCH1   0   0.247   2.4036  -1.0515  -0.2976
 T5F  H39  H  HCH2   0   0.213   4.0100  -1.1635   2.2864
 T5F  H40  H  HCH2   0   0.225   3.6334  -2.5252   1.2477
 T5F  H41  H  HCH2   0   0.215   5.2776  -0.1000   0.3947
 T5F  H42  H  HCH2   0   0.206   4.9218  -1.4835  -0.6123
 T5F  H43  H  HNH2   0   0.336   8.6062  -3.2867   0.6170
 T5F  H44  H  HNH2   0   0.344   9.5513  -2.0564   0.1848
 T5F  O8   O  O      0  -0.607   0.7361  -0.2063   2.1629
 T5F  O9   O  OC    -1  -0.573   1.0639  -2.3395   1.5916

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
 T5F  C13  C10  single  1.529  0.020  1.529
 T5F  C13  C12  single  1.530  0.020  1.530
 T5F  C10  C9   single  1.531  0.020  1.531
 T5F  C10  C8   single  1.530  0.020  1.530
 T5F  C12  C11  single  1.530  0.020  1.530
 T5F  C12  C1   single  1.529  0.020  1.529
 T5F  C9   C27  single  1.531  0.020  1.531
 T5F  C11  C27  single  1.529  0.020  1.529
 T5F  C8   C18  single  1.534  0.020  1.534
 T5F  C1   C18  single  1.535  0.020  1.535
 T5F  C27  C19  single  1.531  0.020  1.531
 T5F  O16  C15  double  1.226  0.020  1.226
 T5F  C18  C19  single  1.535  0.020  1.535
 T5F  C18  N17  single  1.460  0.020  1.460
 T5F  C15  N17  single  1.334  0.020  1.334
 T5F  C15  C14  single  1.530  0.020  1.530
 T5F  O12  S1   double  1.451  0.020  1.451
 T5F  O8   C7   deloc   1.254  0.020  1.254
 T5F  N13  C14  single  1.462  0.020  1.462
 T5F  N13  S1   single  1.641  0.020  1.641
 T5F  C14  C21  single  1.528  0.020  1.528
 T5F  S1   O1   double  1.453  0.020  1.453
 T5F  S1   N10  single  1.640  0.020  1.640
 T5F  O9   C7   deloc   1.238  0.020  1.238
 T5F  C7   C6   single  1.554  0.020  1.554
 T5F  C21  C22  single  1.527  0.020  1.527
 T5F  C22  C29  single  1.530  0.020  1.530
 T5F  C22  C23  single  1.530  0.020  1.530
 T5F  C29  C28  single  1.525  0.020  1.525
 T5F  C28  C25  single  1.525  0.020  1.525
 T5F  N10  C6   single  1.463  0.020  1.463
 T5F  C6   C5   single  1.529  0.020  1.529
 T5F  C23  C24  single  1.526  0.020  1.526
 T5F  C24  C25  single  1.524  0.020  1.524
 T5F  C5   C4   single  1.521  0.020  1.521
 T5F  C4   C3   single  1.523  0.020  1.523
 T5F  N1   C2   single  1.457  0.020  1.457
 T5F  C3   C2   single  1.521  0.020  1.521
 T5F  C1   H1   single  0.970  0.020  1.090
 T5F  C1   H2   single  0.970  0.020  1.090
 T5F  C2   H3   single  0.970  0.020  1.090
 T5F  C2   H4   single  0.970  0.020  1.090
 T5F  C3   H5   single  0.970  0.020  1.090
 T5F  C3   H6   single  0.970  0.020  1.090
 T5F  C8   H7   single  0.970  0.020  1.090
 T5F  C8   H8   single  0.970  0.020  1.090
 T5F  C9   H9   single  0.970  0.020  1.090
 T5F  C9   H10  single  0.970  0.020  1.090
 T5F  C10  H11  single  0.970  0.020  1.090
 T5F  C11  H12  single  0.970  0.020  1.090
 T5F  C11  H13  single  0.970  0.020  1.090
 T5F  C12  H14  single  0.970  0.020  1.090
 T5F  C13  H15  single  0.970  0.020  1.090
 T5F  C13  H16  single  0.970  0.020  1.090
 T5F  C14  H17  single  0.970  0.020  1.090
 T5F  C19  H18  single  0.970  0.020  1.090
 T5F  C19  H19  single  0.970  0.020  1.090
 T5F  C21  H20  single  0.970  0.020  1.090
 T5F  C21  H21  single  0.970  0.020  1.090
 T5F  C22  H22  single  0.970  0.020  1.090
 T5F  C24  H23  single  0.970  0.020  1.090
 T5F  C24  H24  single  0.970  0.020  1.090
 T5F  C27  H25  single  0.970  0.020  1.090
 T5F  N17  H26  single  0.860  0.020  1.020
 T5F  C23  H27  single  0.970  0.020  1.090
 T5F  C23  H28  single  0.970  0.020  1.090
 T5F  C25  H29  single  0.970  0.020  1.090
 T5F  C25  H30  single  0.970  0.020  1.090
 T5F  C28  H31  single  0.970  0.020  1.090
 T5F  C28  H32  single  0.970  0.020  1.090
 T5F  C29  H33  single  0.970  0.020  1.090
 T5F  C29  H34  single  0.970  0.020  1.090
 T5F  N13  H35  single  0.890  0.020  1.040
 T5F  N10  H36  single  0.890  0.020  1.040
 T5F  C6   H37  single  0.970  0.020  1.090
 T5F  C5   H39  single  0.970  0.020  1.090
 T5F  C5   H40  single  0.970  0.020  1.090
 T5F  C4   H41  single  0.970  0.020  1.090
 T5F  C4   H42  single  0.970  0.020  1.090
 T5F  N1   H43  single  0.890  0.020  1.040
 T5F  N1   H44  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
 T5F  H2   C1   H1   107.25  3.000
 T5F  H2   C1   C18  109.12  3.000
 T5F  H1   C1   C18  109.50  3.000
 T5F  H2   C1   C12  110.30  3.000
 T5F  H1   C1   C12  110.19  3.000
 T5F  C18  C1   C12  110.42  3.000
 T5F  H4   C2   H3   106.07  3.000
 T5F  H4   C2   N1   108.15  3.000
 T5F  H3   C2   N1   113.43  3.000
 T5F  H4   C2   C3   108.91  3.000
 T5F  H3   C2   C3   108.82  3.000
 T5F  N1   C2   C3   111.25  3.000
 T5F  H6   C3   H5   106.36  3.000
 T5F  H6   C3   C4   109.78  3.000
 T5F  H5   C3   C4   109.59  3.000
 T5F  H6   C3   C2   109.09  3.000
 T5F  H5   C3   C2   109.23  3.000
 T5F  C4   C3   C2   112.58  3.000
 T5F  O9   C7   O8   127.25  3.000
 T5F  O9   C7   C6   116.00  3.000
 T5F  O8   C7   C6   116.75  3.000
 T5F  H8   C8   H7   107.13  3.000
 T5F  H8   C8   C18  108.85  3.000
 T5F  H7   C8   C18  110.51  3.000
 T5F  H8   C8   C10  110.53  3.000
 T5F  H7   C8   C10  109.95  3.000
 T5F  C18  C8   C10  109.84  3.000
 T5F  H10  C9   H9   106.76  3.000
 T5F  H10  C9   C27  110.28  3.000
 T5F  H9   C9   C27  109.97  3.000
 T5F  H10  C9   C10  110.11  3.000
 T5F  H9   C9   C10  110.01  3.000
 T5F  C27  C9   C10  109.69  3.000
 T5F  H11  C10  C13  109.70  3.000
 T5F  H11  C10  C9   109.59  3.000
 T5F  C13  C10  C9   109.51  3.000
 T5F  H11  C10  C8   109.03  3.000
 T5F  C9   C10  C8   109.42  3.000
 T5F  C13  C10  C8   109.59  3.000
 T5F  H13  C11  H12  106.88  3.000
 T5F  H13  C11  C27  110.27  3.000
 T5F  H12  C11  C27  110.22  3.000
 T5F  H13  C11  C12  110.13  3.000
 T5F  H12  C11  C12  110.07  3.000
 T5F  C27  C11  C12  109.25  3.000
 T5F  H14  C12  C13  109.76  3.000
 T5F  H14  C12  C11  109.70  3.000
 T5F  C13  C12  C11  109.56  3.000
 T5F  H14  C12  C1   108.91  3.000
 T5F  C11  C12  C1   109.33  3.000
 T5F  C13  C12  C1   109.56  3.000
 T5F  H16  C13  H15  106.72  3.000
 T5F  H16  C13  C12  110.12  3.000
 T5F  H15  C13  C12  110.14  3.000
 T5F  H16  C13  C10  110.36  3.000
 T5F  H15  C13  C10  110.25  3.000
 T5F  C12  C13  C10  109.22  3.000
 T5F  H17  C14  N13  109.15  3.000
 T5F  H17  C14  C21  109.49  3.000
 T5F  N13  C14  C21  110.64  3.000
 T5F  H17  C14  C15  109.68  3.000
 T5F  C21  C14  C15  109.88  3.000
 T5F  N13  C14  C15  107.97  3.000
 T5F  O16  C15  N17  125.54  3.000
 T5F  N17  C15  C14  115.20  3.000
 T5F  O16  C15  C14  119.23  3.000
 T5F  H19  C19  H18  107.59  3.000
 T5F  H19  C19  C18  110.16  3.000
 T5F  H18  C19  C18  108.51  3.000
 T5F  H19  C19  C27  110.11  3.000
 T5F  H18  C19  C27  110.71  3.000
 T5F  C18  C19  C27  109.72  3.000
 T5F  H21  C21  H20  106.53  3.000
 T5F  H21  C21  C22  109.43  3.000
 T5F  H20  C21  C22  109.32  3.000
 T5F  H21  C21  C14  108.13  3.000
 T5F  H20  C21  C14  107.77  3.000
 T5F  C22  C21  C14  115.30  3.000
 T5F  H22  C22  C29  107.43  3.000
 T5F  H22  C22  C23  107.69  3.000
 T5F  C29  C22  C23  109.99  3.000
 T5F  H22  C22  C21  109.04  3.000
 T5F  C23  C22  C21  112.95  3.000
 T5F  C29  C22  C21  109.57  3.000
 T5F  H24  C24  H23  106.47  3.000
 T5F  H24  C24  C25  110.44  3.000
 T5F  H23  C24  C25  109.21  3.000
 T5F  H24  C24  C23  109.97  3.000
 T5F  H23  C24  C23  108.96  3.000
 T5F  C25  C24  C23  111.64  3.000
 T5F  H25  C27  C19  109.02  3.000
 T5F  H25  C27  C11  109.69  3.000
 T5F  C19  C27  C11  109.63  3.000
 T5F  H25  C27  C9   109.56  3.000
 T5F  C19  C27  C9   109.59  3.000
 T5F  C11  C27  C9   109.35  3.000
 T5F  N17  C18  C19  112.07  3.000
 T5F  N17  C18  C8   111.18  3.000
 T5F  C19  C18  C8   110.18  3.000
 T5F  N17  C18  C1   106.61  3.000
 T5F  C19  C18  C1   108.19  3.000
 T5F  C8   C18  C1   108.43  3.000
 T5F  H26  N17  C18  115.84  3.000
 T5F  H26  N17  C15  116.67  3.000
 T5F  C18  N17  C15  126.44  3.000
 T5F  H28  C23  H27  106.45  3.000
 T5F  H28  C23  C24  109.64  3.000
 T5F  H27  C23  C24  109.00  3.000
 T5F  H28  C23  C22  108.93  3.000
 T5F  H27  C23  C22  110.90  3.000
 T5F  C24  C23  C22  111.77  3.000
 T5F  H30  C25  H29  106.55  3.000
 T5F  H30  C25  C28  109.34  3.000
 T5F  H29  C25  C28  110.45  3.000
 T5F  H30  C25  C24  109.28  3.000
 T5F  H29  C25  C24  110.32  3.000
 T5F  C28  C25  C24  110.80  3.000
 T5F  H32  C28  H31  106.53  3.000
 T5F  H32  C28  C29  110.04  3.000
 T5F  H31  C28  C29  109.27  3.000
 T5F  H32  C28  C25  110.51  3.000
 T5F  H31  C28  C25  109.22  3.000
 T5F  C29  C28  C25  111.15  3.000
 T5F  H34  C29  H33  106.49  3.000
 T5F  H34  C29  C28  110.17  3.000
 T5F  H33  C29  C28  109.30  3.000
 T5F  H34  C29  C22  109.65  3.000
 T5F  H33  C29  C22  108.70  3.000
 T5F  C28  C29  C22  112.35  3.000
 T5F  H35  N13  S1   114.79  3.000
 T5F  H35  N13  C14  117.40  3.000
 T5F  S1   N13  C14  120.46  3.000
 T5F  N10  S1   O1   104.67  3.000
 T5F  N10  S1   O12  108.52  3.000
 T5F  O1   S1   O12  120.55  3.000
 T5F  N10  S1   N13  111.16  3.000
 T5F  O1   S1   N13  107.23  3.000
 T5F  O12  S1   N13  104.71  3.000
 T5F  H36  N10  C6   109.27  3.000
 T5F  H36  N10  S1   111.12  3.000
 T5F  C6   N10  S1   120.39  3.000
 T5F  H37  C6   C5   108.27  3.000
 T5F  H37  C6   N10  109.94  3.000
 T5F  C5   C6   N10  110.45  3.000
 T5F  H37  C6   C7   107.37  3.000
 T5F  C5   C6   C7   110.84  3.000
 T5F  N10  C6   C7   109.91  3.000
 T5F  H40  C5   H39  106.55  3.000
 T5F  H40  C5   C4   109.53  3.000
 T5F  H39  C5   C4   109.51  3.000
 T5F  H40  C5   C6   108.11  3.000
 T5F  H39  C5   C6   108.73  3.000
 T5F  C4   C5   C6   114.13  3.000
 T5F  H42  C4   H41  106.04  3.000
 T5F  H42  C4   C5   109.42  3.000
 T5F  H41  C4   C5   109.61  3.000
 T5F  H42  C4   C3   109.65  3.000
 T5F  H41  C4   C3   109.38  3.000
 T5F  C5   C4   C3   112.54  3.000
 T5F  H44  N1   H43  105.34  3.000
 T5F  H44  N1   C2   109.34  3.000
 T5F  H43  N1   C2   109.12  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
 T5F  CONST_01  C18  N17  C15  C14   180.00   0.0  0
 T5F  CONST_02  O16  C15  N17  C18     0.00   0.0  0
 T5F  Var_01    C25  C28  C29  C22    55.73  30.0  1
 T5F  Var_02    C25  C24  C23  C22   -55.79  30.0  1
 T5F  Var_03    C29  C28  C25  C24   -55.07  30.0  1
 T5F  Var_04    C28  C25  C24  C23    55.39  30.0  1
 T5F  Var_05    C5   C4   C3   C2   -179.30  30.0  1
 T5F  Var_06    C6   C5   C4   C3    178.88  30.0  2
 T5F  Var_07    O12  S1   N13  C14   175.89  30.0  3
 T5F  Var_08    C6   N10  S1   N13    54.53  30.0  3
 T5F  Var_09    N1   C2   C3   C4    179.69  30.0  3
 T5F  Var_10    H43  N1   C2   C3     66.70  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
 T5F  chir_01  C10  C13  C9   C8   positiv
 T5F  chir_02  C12  C13  C11  C1   negativ
 T5F  chir_03  C14  C15  N13  C21  negativ
 T5F  chir_04  C22  C21  C29  C23  positiv
 T5F  chir_05  C27  C9   C11  C19  positiv
 T5F  chir_06  C18  C19  C1   C8   positiv
 T5F  chir_07  C6   C7   N10  C5   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
 T5F  plan-1  C14  0.020
 T5F  plan-1  C15  0.020
 T5F  plan-1  C18  0.020
 T5F  plan-1  N17  0.020
 T5F  plan-1  O16  0.020
 T5F  plan-1  H26  0.020
 T5F  plan-2  C7   0.020
 T5F  plan-2  C6   0.020
 T5F  plan-2  O8   0.020
 T5F  plan-2  O9   0.020

