# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 16:37:37 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 5D5  5D5  '2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid'  ligand  78  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5D5
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
 5D5  C1   C  CH2    0  -0.434  -6.6059   1.9863   0.0452
 5D5  C2   C  CH2    0  -0.479  -6.5065   2.1706  -1.4624
 5D5  C3   C  CH1    0   0.088  -7.2935   1.0778  -2.1710
 5D5  C4   C  CH2    0  -0.454  -6.7997  -0.2925  -1.7439
 5D5  C5   C  CH1    0  -0.226  -6.8570  -0.4773  -0.2228
 5D5  C6   C  CH2    0  -0.471  -6.3685  -1.8598   0.1908
 5D5  C7   C  CH1    0   0.097  -4.8651  -2.0520   0.0175
 5D5  C8   C  CH1    0  -0.248  -4.0560  -0.9614   0.7208
 5D5  C9   C  CH1    0  -0.201  -4.5756   0.4402   0.3115
 5D5  C10  C  CT     0  -0.054  -6.0971   0.6235   0.5480
 5D5  C11  C  CH2    0  -0.439  -3.7375   1.5520   0.9434
 5D5  O3   O  OH1    0  -0.680  -7.1957   1.1615  -3.5798
 5D5  O25  O  O      0  -0.505   5.0691  -1.4466   0.4903
 5D5  C24  C  C      0   0.533   4.6909  -0.2898   0.3570
 5D5  N26  N  NH1    0  -0.623   5.2482   0.5706  -0.5145
 5D5  C25  C  CH2    0  -0.286   6.3847   0.2692  -1.3515
 5D5  C26  C  CH2    0  -0.633   7.6813   0.7963  -0.7498
 5D5  S27  S  S      0   1.394   9.1001   0.5237  -1.8256
 5D5  O30  O  OS     0  -0.769   9.1909  -0.9397  -2.0011
 5D5  O28  O  OS     0  -0.770   8.7901   1.2377  -3.0809
 5D5  O29  O  OS    -1  -0.764  10.2529   1.0973  -1.1050
 5D5  C23  C  CH2    0  -0.571   3.5163   0.2706   1.1279
 5D5  C20  C  CH1    0  -0.235   0.9368   0.2855   1.2631
 5D5  C21  C  CH3    0  -0.676   0.9142   1.8108   1.3275
 5D5  C17  C  CH1    0  -0.161  -0.3018  -0.3107   0.5758
 5D5  C13  C  CT     0  -0.063  -1.7120   0.0511   1.1010
 5D5  C18  C  CH3    0  -0.684  -1.7605  -0.0971   2.6249
 5D5  C14  C  CH1    0  -0.174  -2.5619  -1.0236   0.3855
 5D5  C15  C  CH2    0  -0.424  -1.7714  -2.3127   0.6126
 5D5  C16  C  CH2    0  -0.451  -0.2993  -1.8587   0.5853
 5D5  C12  C  CH2    0  -0.407  -2.2436   1.4150   0.6695
 5D5  C19  C  CH3    0  -0.669  -6.4426   0.5531   2.0401
 5D5  O7   O  OH1    0  -0.669  -4.4884  -3.3139   0.5400
 5D5  H1   H  HCH2   0   0.233  -6.0961   2.8024   0.5613
 5D5  H2   H  HCH2   0   0.221  -7.6597   2.0758   0.3374
 5D5  H3   H  HCH2   0   0.232  -6.8981   3.1545  -1.7401
 5D5  H4   H  HCH2   0   0.218  -5.4620   2.1437  -1.7910
 5D5  H5   H  HCH1   0   0.179  -8.3465   1.1723  -1.8585
 5D5  H6   H  HCH2   0   0.234  -7.4134  -1.0681  -2.2128
 5D5  H7   H  HCH2   0   0.218  -5.7824  -0.4352  -2.1214
 5D5  H8   H  HCH1   0   0.218  -7.9142  -0.3993   0.0644
 5D5  H9   H  HCH2   0   0.228  -6.6205  -2.0418   1.2398
 5D5  H10  H  HCH2   0   0.227  -6.8971  -2.6256  -0.3889
 5D5  H11  H  HCH1   0   0.180  -4.6187  -2.0075  -1.0555
 5D5  H12  H  HCH1   0   0.208  -4.1860  -1.1009   1.8016
 5D5  H13  H  HCH1   0   0.211  -4.4046   0.5150  -0.7714
 5D5  H14  H  HCH2   0   0.232  -4.0634   2.5191   0.5557
 5D5  H15  H  HCH2   0   0.218  -3.9119   1.5900   2.0224
 5D5  H16  H  HOH1   0   0.444  -7.5041   2.0326  -3.8488
 5D5  H17  H  HNH1   0   0.400   4.9021   1.5158  -0.5360
 5D5  H18  H  HCH2   0   0.252   6.4424  -0.8082  -1.4913
 5D5  H19  H  HCH2   0   0.254   6.2190   0.7198  -2.3304
 5D5  H20  H  HCH2   0   0.264   7.6131   1.8713  -0.5707
 5D5  H21  H  HCH2   0   0.267   7.8916   0.3085   0.2040
 5D5  H22  H  HCH2   0   0.253   3.5958  -0.0647   2.1647
 5D5  H23  H  HCH2   0   0.246   3.5647   1.3598   1.1384
 5D5  H24  H  HCH2   0   0.218   2.1314   0.1090  -0.5192
 5D5  H25  H  HCH2   0   0.246   2.2016  -1.3012   0.5191
 5D5  H26  H  HCH1   0   0.209   0.9822  -0.0978   2.2908
 5D5  H27  H  HCH3   0   0.236   1.8345   2.2124   1.7517
 5D5  H28  H  HCH3   0   0.212   0.7910   2.2460   0.3328
 5D5  H29  H  HCH3   0   0.234   0.1044   2.1802   1.9530
 5D5  H30  H  HCH1   0   0.203  -0.2684   0.0212  -0.4728
 5D5  H31  H  HCH3   0   0.231  -1.4266  -1.0822   2.9548
 5D5  H32  H  HCH3   0   0.230  -1.1136   0.6384   3.1068
 5D5  H33  H  HCH3   0   0.231  -2.7628   0.0523   3.0258
 5D5  H34  H  HCH1   0   0.200  -2.4843  -0.7917  -0.6887
 5D5  H35  H  HCH2   0   0.210  -2.0259  -2.7600   1.5747
 5D5  H36  H  HCH2   0   0.222  -1.9799  -3.0666  -0.1448
 5D5  H37  H  HCH2   0   0.227   0.2205  -2.2514  -0.2901
 5D5  H38  H  HCH2   0   0.217   0.2452  -2.2367   1.4555
 5D5  H39  H  HCH2   0   0.207  -2.0579   1.5381  -0.4042
 5D5  H40  H  HCH2   0   0.225  -1.7252   2.2362   1.1656
 5D5  H41  H  HCH3   0   0.225  -7.5267   0.5463   2.1745
 5D5  H42  H  HCH3   0   0.230  -6.0490  -0.3322   2.5389
 5D5  H43  H  HCH3   0   0.228  -6.0591   1.4250   2.5728
 5D5  H44  H  HOH1   0   0.443  -4.9732  -3.9878   0.0531
 5D5  C22  C  CH2    0  -0.413   2.1921  -0.2092   0.5280

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
 5D5  O3   C3   single  1.415  0.020  1.415
 5D5  C2   C3   single  1.522  0.020  1.522
 5D5  C2   C1   single  1.522  0.020  1.522
 5D5  C3   C4   single  1.518  0.020  1.518
 5D5  C1   C10  single  1.539  0.020  1.539
 5D5  C11  C12  single  1.525  0.020  1.525
 5D5  C11  C9   single  1.529  0.020  1.529
 5D5  C4   C5   single  1.533  0.020  1.533
 5D5  C10  C19  single  1.533  0.020  1.533
 5D5  C10  C9   single  1.551  0.020  1.551
 5D5  C10  C5   single  1.544  0.020  1.544
 5D5  C12  C13  single  1.526  0.020  1.526
 5D5  C9   C8   single  1.550  0.020  1.550
 5D5  C5   C6   single  1.524  0.020  1.524
 5D5  C21  C20  single  1.527  0.020  1.527
 5D5  C13  C18  single  1.532  0.020  1.532
 5D5  C13  C14  single  1.546  0.020  1.546
 5D5  C13  C17  single  1.548  0.020  1.548
 5D5  C8   C14  single  1.533  0.020  1.533
 5D5  C8   C7   single  1.529  0.020  1.529
 5D5  C6   C7   single  1.526  0.020  1.526
 5D5  C14  C15  single  1.529  0.020  1.529
 5D5  C7   O7   single  1.417  0.020  1.417
 5D5  C17  C20  single  1.537  0.020  1.537
 5D5  C17  C16  single  1.548  0.020  1.548
 5D5  C20  C22  single  1.537  0.020  1.537
 5D5  C22  C23  single  1.531  0.020  1.531
 5D5  C23  C24  single  1.513  0.020  1.513
 5D5  C15  C16  single  1.541  0.020  1.541
 5D5  O25  C24  double  1.224  0.020  1.224
 5D5  C24  N26  single  1.346  0.020  1.346
 5D5  N26  C25  single  1.443  0.020  1.443
 5D5  C25  C26  single  1.524  0.020  1.524
 5D5  O28  S27  deloc   1.477  0.020  1.477
 5D5  C26  S27  single  1.801  0.020  1.801
 5D5  S27  O30  deloc   1.477  0.020  1.477
 5D5  S27  O29  deloc   1.476  0.020  1.476
 5D5  C1   H1   single  0.970  0.020  1.090
 5D5  C1   H2   single  0.970  0.020  1.090
 5D5  C2   H3   single  0.970  0.020  1.090
 5D5  C2   H4   single  0.970  0.020  1.090
 5D5  C3   H5   single  0.970  0.020  1.090
 5D5  C4   H6   single  0.970  0.020  1.090
 5D5  C4   H7   single  0.970  0.020  1.090
 5D5  C5   H8   single  0.970  0.020  1.090
 5D5  C6   H9   single  0.970  0.020  1.090
 5D5  C6   H10  single  0.970  0.020  1.090
 5D5  C7   H11  single  0.970  0.020  1.090
 5D5  C8   H12  single  0.970  0.020  1.090
 5D5  C9   H13  single  0.970  0.020  1.090
 5D5  C11  H14  single  0.970  0.020  1.090
 5D5  C11  H15  single  0.970  0.020  1.090
 5D5  O3   H16  single  0.850  0.020  0.980
 5D5  N26  H17  single  0.860  0.020  1.020
 5D5  C25  H18  single  0.970  0.020  1.090
 5D5  C25  H19  single  0.970  0.020  1.090
 5D5  C26  H20  single  0.970  0.020  1.090
 5D5  C26  H21  single  0.970  0.020  1.090
 5D5  C23  H22  single  0.970  0.020  1.090
 5D5  C23  H23  single  0.970  0.020  1.090
 5D5  C22  H24  single  0.970  0.020  1.090
 5D5  C22  H25  single  0.970  0.020  1.090
 5D5  C20  H26  single  0.970  0.020  1.090
 5D5  C21  H27  single  0.970  0.020  1.090
 5D5  C21  H28  single  0.970  0.020  1.090
 5D5  C21  H29  single  0.970  0.020  1.090
 5D5  C17  H30  single  0.970  0.020  1.090
 5D5  C18  H31  single  0.970  0.020  1.090
 5D5  C18  H32  single  0.970  0.020  1.090
 5D5  C18  H33  single  0.970  0.020  1.090
 5D5  C14  H34  single  0.970  0.020  1.090
 5D5  C15  H35  single  0.970  0.020  1.090
 5D5  C15  H36  single  0.970  0.020  1.090
 5D5  C16  H37  single  0.970  0.020  1.090
 5D5  C16  H38  single  0.970  0.020  1.090
 5D5  C12  H39  single  0.970  0.020  1.090
 5D5  C12  H40  single  0.970  0.020  1.090
 5D5  C19  H41  single  0.970  0.020  1.090
 5D5  C19  H42  single  0.970  0.020  1.090
 5D5  C19  H43  single  0.970  0.020  1.090
 5D5  O7   H44  single  0.850  0.020  0.980

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
 5D5  H2   C1   H1   105.17  3.000
 5D5  H2   C1   C10  107.62  3.000
 5D5  H1   C1   C10  110.67  3.000
 5D5  H2   C1   C2   108.46  3.000
 5D5  H1   C1   C2   110.31  3.000
 5D5  C10  C1   C2   114.15  3.000
 5D5  H4   C2   H3   106.68  3.000
 5D5  H4   C2   C3   109.63  3.000
 5D5  H3   C2   C3   110.01  3.000
 5D5  H4   C2   C1   110.89  3.000
 5D5  H3   C2   C1   109.67  3.000
 5D5  C3   C2   C1   109.91  3.000
 5D5  H5   C3   O3   110.08  3.000
 5D5  H5   C3   C4   107.96  3.000
 5D5  O3   C3   C4   108.13  3.000
 5D5  H5   C3   C2   107.48  3.000
 5D5  C4   C3   C2   110.42  3.000
 5D5  O3   C3   C2   112.67  3.000
 5D5  H7   C4   H6   106.32  3.000
 5D5  H7   C4   C5   111.18  3.000
 5D5  H6   C4   C5   108.58  3.000
 5D5  H7   C4   C3   108.85  3.000
 5D5  H6   C4   C3   109.67  3.000
 5D5  C5   C4   C3   112.07  3.000
 5D5  H8   C5   C10  107.02  3.000
 5D5  H8   C5   C6   107.58  3.000
 5D5  C10  C5   C6   110.72  3.000
 5D5  H8   C5   C4   106.67  3.000
 5D5  C6   C5   C4   111.51  3.000
 5D5  C10  C5   C4   113.02  3.000
 5D5  H10  C6   H9   106.24  3.000
 5D5  H10  C6   C7   109.10  3.000
 5D5  H9   C6   C7   108.36  3.000
 5D5  H10  C6   C5   109.62  3.000
 5D5  H9   C6   C5   109.71  3.000
 5D5  C7   C6   C5   113.55  3.000
 5D5  H11  C7   O7   109.61  3.000
 5D5  H11  C7   C8   107.50  3.000
 5D5  O7   C7   C8   108.96  3.000
 5D5  H11  C7   C6   109.02  3.000
 5D5  O7   C7   C6   109.41  3.000
 5D5  C8   C7   C6   112.29  3.000
 5D5  H12  C8   C14  109.01  3.000
 5D5  H12  C8   C9   109.59  3.000
 5D5  C14  C8   C9   107.81  3.000
 5D5  H12  C8   C7   107.43  3.000
 5D5  C14  C8   C7   112.72  3.000
 5D5  C9   C8   C7   110.25  3.000
 5D5  H13  C9   C11  105.81  3.000
 5D5  H13  C9   C10  107.16  3.000
 5D5  C11  C9   C10  112.88  3.000
 5D5  H13  C9   C8   105.64  3.000
 5D5  C10  C9   C8   113.30  3.000
 5D5  C11  C9   C8   111.39  3.000
 5D5  C19  C10  C9   111.35  3.000
 5D5  C9   C10  C5   108.82  3.000
 5D5  C19  C10  C5   110.02  3.000
 5D5  C5   C10  C1   107.79  3.000
 5D5  C9   C10  C1   112.28  3.000
 5D5  C19  C10  C1   106.51  3.000
 5D5  H15  C11  H14  105.78  3.000
 5D5  H15  C11  C12  109.66  3.000
 5D5  H14  C11  C12  107.95  3.000
 5D5  H15  C11  C9   110.22  3.000
 5D5  H14  C11  C9   109.50  3.000
 5D5  C12  C11  C9   113.42  3.000
 5D5  H16  O3   C3   108.04  3.000
 5D5  C23  C24  N26  114.51  3.000
 5D5  N26  C24  O25  123.15  3.000
 5D5  C23  C24  O25  122.31  3.000
 5D5  H17  N26  C25  117.02  3.000
 5D5  H17  N26  C24  118.15  3.000
 5D5  C25  N26  C24  124.63  3.000
 5D5  H19  C25  H18  107.57  3.000
 5D5  H19  C25  C26  109.94  3.000
 5D5  H18  C25  C26  110.38  3.000
 5D5  H19  C25  N26  108.34  3.000
 5D5  H18  C25  N26  108.85  3.000
 5D5  C26  C25  N26  111.65  3.000
 5D5  H21  C26  H20  107.98  3.000
 5D5  H21  C26  S27  107.60  3.000
 5D5  H20  C26  S27  107.23  3.000
 5D5  H21  C26  C25  110.76  3.000
 5D5  H20  C26  C25  110.62  3.000
 5D5  S27  C26  C25  112.46  3.000
 5D5  O29  S27  O28  113.02  3.000
 5D5  O29  S27  O30  113.28  3.000
 5D5  O28  S27  O30  113.02  3.000
 5D5  O29  S27  C26  105.36  3.000
 5D5  O30  S27  C26  105.63  3.000
 5D5  O28  S27  C26  105.61  3.000
 5D5  H23  C23  H22  107.11  3.000
 5D5  H23  C23  C22  110.81  3.000
 5D5  H22  C23  C22  109.79  3.000
 5D5  H23  C23  C24  109.91  3.000
 5D5  H22  C23  C24  108.26  3.000
 5D5  C22  C23  C24  110.85  3.000
 5D5  H26  C20  C17  108.45  3.000
 5D5  H26  C20  C21  108.05  3.000
 5D5  C17  C20  C21  113.24  3.000
 5D5  H26  C20  C22  107.56  3.000
 5D5  C17  C20  C22  108.64  3.000
 5D5  C21  C20  C22  110.73  3.000
 5D5  H29  C21  H28  107.71  3.000
 5D5  H29  C21  H27  106.24  3.000
 5D5  H28  C21  H27  107.62  3.000
 5D5  H29  C21  C20  112.00  3.000
 5D5  H28  C21  C20  111.17  3.000
 5D5  H27  C21  C20  111.84  3.000
 5D5  H30  C17  C16  107.90  3.000
 5D5  H30  C17  C13  106.29  3.000
 5D5  C16  C17  C13  103.49  3.000
 5D5  H30  C17  C20  106.54  3.000
 5D5  C16  C17  C20  112.57  3.000
 5D5  C13  C17  C20  119.46  3.000
 5D5  C12  C13  C14  107.40  3.000
 5D5  C14  C13  C18  112.07  3.000
 5D5  C12  C13  C18  110.90  3.000
 5D5  C14  C13  C17  100.44  3.000
 5D5  C18  C13  C17  110.11  3.000
 5D5  C12  C13  C17  115.49  3.000
 5D5  H33  C18  H32  106.87  3.000
 5D5  H33  C18  H31  107.10  3.000
 5D5  H32  C18  H31  107.07  3.000
 5D5  H33  C18  C13  112.44  3.000
 5D5  H32  C18  C13  110.81  3.000
 5D5  H31  C18  C13  112.24  3.000
 5D5  H34  C14  C15  106.61  3.000
 5D5  H34  C14  C13  105.44  3.000
 5D5  C15  C14  C13  103.49  3.000
 5D5  H34  C14  C8   105.87  3.000
 5D5  C15  C14  C8   120.38  3.000
 5D5  C13  C14  C8   113.99  3.000
 5D5  H36  C15  H35  106.55  3.000
 5D5  H36  C15  C16  112.00  3.000
 5D5  H35  C15  C16  111.06  3.000
 5D5  H36  C15  C14  112.43  3.000
 5D5  H35  C15  C14  110.85  3.000
 5D5  C16  C15  C14  104.06  3.000
 5D5  H38  C16  H37  106.07  3.000
 5D5  H38  C16  C15  111.08  3.000
 5D5  H37  C16  C15  111.31  3.000
 5D5  H38  C16  C17  110.56  3.000
 5D5  H37  C16  C17  110.83  3.000
 5D5  C15  C16  C17  107.05  3.000
 5D5  H40  C12  H39  106.29  3.000
 5D5  H40  C12  C13  112.26  3.000
 5D5  H39  C12  C13  108.55  3.000
 5D5  H40  C12  C11  108.44  3.000
 5D5  H39  C12  C11  109.36  3.000
 5D5  C13  C12  C11  111.76  3.000
 5D5  H43  C19  H42  107.38  3.000
 5D5  H43  C19  H41  107.07  3.000
 5D5  H42  C19  H41  107.27  3.000
 5D5  H43  C19  C10  111.05  3.000
 5D5  H42  C19  C10  113.67  3.000
 5D5  H41  C19  C10  110.10  3.000
 5D5  H44  O7   C7   107.65  3.000
 5D5  H25  C22  H24  106.44  3.000
 5D5  H25  C22  C20  109.45  3.000
 5D5  H24  C22  C20  108.56  3.000
 5D5  H25  C22  C23  108.00  3.000
 5D5  H24  C22  C23  109.35  3.000
 5D5  C20  C22  C23  114.72  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
 5D5  CONST_01  C25  N26  C24  O25     0.00   0.0  0
 5D5  CONST_02  C23  C24  N26  C25   180.00   0.0  0
 5D5  CONST_03  H17  N26  C24  O25   180.00   0.0  0
 5D5  Var_01    C10  C1   C2   C3     58.20  30.0  1
 5D5  Var_02    C13  C12  C11  C9    -54.95  30.0  1
 5D5  Var_03    C14  C15  C16  C17     9.01  30.0  1
 5D5  Var_04    C22  C23  C24  O25   -77.09  30.0  1
 5D5  Var_05    C20  C22  C23  C24   178.79  30.0  2
 5D5  Var_06    C26  C25  N26  C24   -98.14  30.0  3
 5D5  Var_07    S27  C26  C25  N26  -176.39  30.0  3
 5D5  Var_08    O28  S27  C26  C25    59.64  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
 5D5  chir_01  C3   O3   C2   C4   positiv
 5D5  chir_02  C5   C4   C10  C6   positiv
 5D5  chir_03  C7   O7   C8   C6   positiv
 5D5  chir_04  C8   C7   C14  C9   negativ
 5D5  chir_05  C9   C11  C10  C8   positiv
 5D5  chir_06  C10  C1   C9   C5   positiv
 5D5  chir_07  C20  C21  C17  C22  negativ
 5D5  chir_08  C17  C13  C20  C16  negativ
 5D5  chir_09  C13  C14  C17  C12  negativ
 5D5  chir_10  C14  C13  C8   C15  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
 5D5  plan-1  O25  0.020
 5D5  plan-1  C24  0.020
 5D5  plan-1  N26  0.020
 5D5  plan-1  C25  0.020
 5D5  plan-1  C23  0.020
 5D5  plan-1  H17  0.020

