# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 16:22:59 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-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]3C[C@H](O)[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
 TCH  TCH  '2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid'  ligand  79  35  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TCH
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
 TCH  C1    C  CH2    0  -0.433  -6.8025   1.6990   0.6250
 TCH  C2    C  CH2    0  -0.473  -7.2052   1.7778  -0.8405
 TCH  C3    C  CH1    0   0.085  -8.0573   0.5708  -1.2008
 TCH  O3    O  OH1    0  -0.682  -8.4544   0.5675  -2.5591
 TCH  C4    C  CH2    0  -0.452  -7.2721  -0.6990  -0.9347
 TCH  C5    C  CH1    0  -0.211  -6.8359  -0.8013   0.5319
 TCH  C6    C  CH2    0  -0.479  -6.1001  -2.1081   0.8277
 TCH  C7    C  CH1    0   0.072  -4.6732  -2.1722   0.2902
 TCH  O7    O  OH1    0  -0.671  -4.6189  -2.2959  -1.1198
 TCH  C8    C  CH1    0  -0.264  -3.8778  -0.9388   0.7097
 TCH  C9    C  CH1    0  -0.186  -4.6060   0.3836   0.3966
 TCH  C10   C  CT     0  -0.051  -6.0272   0.4271   1.0170
 TCH  C11   C  CH2    0  -0.494  -3.7369   1.5742   0.8149
 TCH  C12   C  CH1    0   0.096  -2.3121   1.5640   0.2495
 TCH  O12   O  OH1    0  -0.674  -2.3108   1.7334  -1.1545
 TCH  C13   C  CT     0  -0.087  -1.6023   0.2492   0.5963
 TCH  C14   C  CH1    0  -0.172  -2.4833  -0.9137   0.0996
 TCH  C15   C  CH2    0  -0.447  -1.6006  -2.1397   0.2900
 TCH  C16   C  CH2    0  -0.453  -0.1803  -1.6213  -0.0073
 TCH  C17   C  CH1    0  -0.167  -0.2706  -0.0767  -0.1350
 TCH  C18   C  CH3    0  -0.695  -1.3672   0.2036   2.1111
 TCH  C19   C  CH3    0  -0.680  -5.9638   0.4255   2.5516
 TCH  O1S   O  OS     0  -0.765  10.1136  -0.0079  -1.5300
 TCH  C20   C  CH1    0  -0.239   1.0164   0.6185   0.3357
 TCH  C21   C  CH3    0  -0.674   0.9448   2.1391   0.2143
 TCH  C22   C  CH2    0  -0.404   2.2248   0.0728  -0.4393
 TCH  C23   C  CH2    0  -0.603   3.5561   0.5813   0.0934
 TCH  C24   C  C      0   0.568   4.7676  -0.1227  -0.4863
 TCH  N24   N  NH1    0  -0.647   5.9430   0.3019   0.0085
 TCH  O24   O  O      0  -0.502   4.6993  -1.0037  -1.3327
 TCH  C25   C  CH2    0  -0.239   7.2183  -0.2394  -0.4131
 TCH  C26   C  CH2    0  -0.680   8.3363   0.4567   0.3409
 TCH  S26   S  S      0   1.401   9.9641  -0.1958  -0.0737
 TCH  O2S   O  OS     0  -0.766   9.9367  -1.6160   0.3269
 TCH  O3S   O  OS    -1  -0.762  10.9069   0.6145   0.7203
 TCH  H1    H  HCH2   0   0.232  -6.2424   2.5904   0.9155
 TCH  H1A   H  HCH2   0   0.219  -7.7177   1.7217   1.2288
 TCH  H2    H  HCH2   0   0.229  -7.7615   2.7045  -1.0156
 TCH  H2A   H  HCH2   0   0.216  -6.3272   1.8063  -1.4941
 TCH  H3    H  HCH1   0   0.176  -8.9441   0.5759  -0.5450
 TCH  HO3   H  HOH1   0   0.444  -8.9594   1.3700  -2.7229
 TCH  H4    H  HCH2   0   0.223  -7.8884  -1.5717  -1.1753
 TCH  H4A   H  HCH2   0   0.228  -6.4122  -0.7250  -1.6058
 TCH  H5    H  HCH1   0   0.213  -7.7605  -0.8152   1.1250
 TCH  H6    H  HCH2   0   0.234  -6.0523  -2.2575   1.9108
 TCH  H6A   H  HCH2   0   0.230  -6.6784  -2.9576   0.4458
 TCH  H7    H  HCH1   0   0.205  -4.1900  -3.0489   0.7473
 TCH  HO7   H  HOH1   0   0.444  -5.2004  -3.0174  -1.3779
 TCH  H8    H  HCH1   0   0.215  -3.7704  -1.0305   1.7972
 TCH  H9    H  HCH1   0   0.217  -4.7174   0.4405  -0.6921
 TCH  H11   H  HCH2   0   0.235  -4.2063   2.5145   0.5075
 TCH  H11A  H  HCH2   0   0.230  -3.6716   1.6312   1.9041
 TCH  H12   H  HCH1   0   0.199  -1.7814   2.4005   0.7236
 TCH  HO12  H  HOH1   0   0.444  -2.8553   2.4991  -1.3605
 TCH  H14   H  HCH1   0   0.220  -2.6029  -0.7632  -0.9794
 TCH  H15   H  HCH2   0   0.213  -1.6719  -2.5117   1.3161
 TCH  H15A  H  HCH2   0   0.229  -1.8894  -2.9653  -0.3619
 TCH  H16   H  HCH2   0   0.217   0.5083  -1.9001   0.7946
 TCH  H16A  H  HCH2   0   0.230   0.2208  -2.0653  -0.9192
 TCH  H17   H  HCH1   0   0.215  -0.4072   0.1701  -1.1936
 TCH  H18   H  HCH3   0   0.234  -2.2888   0.1731   2.6916
 TCH  H18A  H  HCH3   0   0.238  -0.7760  -0.6638   2.4084
 TCH  H18B  H  HCH3   0   0.231  -0.8197   1.0885   2.4424
 TCH  H19   H  HCH3   0   0.229  -5.6379   1.3931   2.9380
 TCH  H19A  H  HCH3   0   0.227  -6.9561   0.2365   2.9671
 TCH  H19B  H  HCH3   0   0.230  -5.2927  -0.3274   2.9638
 TCH  H20   H  HCH1   0   0.207   1.1707   0.3615   1.3925
 TCH  H21   H  HCH3   0   0.233   1.8897   2.6134   0.4823
 TCH  H21A  H  HCH3   0   0.213   0.7031   2.4377  -0.8084
 TCH  H21B  H  HCH3   0   0.230   0.1893   2.5688   0.8691
 TCH  H22   H  HCH2   0   0.240   2.2298  -1.0164  -0.3852
 TCH  H37   H  HCH2   0   0.214   2.1192   0.3260  -1.4994
 TCH  H23   H  HCH2   0   0.267   3.6749   1.6521  -0.0908
 TCH  H39   H  HCH2   0   0.260   3.5838   0.4678   1.1828
 TCH  HN24  H  HNH1   0   0.401   5.9385   1.0345   0.6995
 TCH  H25   H  HCH2   0   0.239   7.2537  -1.3138  -0.2204
 TCH  H25A  H  HCH2   0   0.240   7.3515  -0.0967  -1.4876
 TCH  H26   H  HCH2   0   0.273   8.3477   1.5261   0.1190
 TCH  H26A  H  HCH2   0   0.272   8.2117   0.3373   1.4198

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
 TCH  C1   C2    single  1.522  0.020  1.522
 TCH  C2   C3    single  1.521  0.020  1.521
 TCH  C3   O3    single  1.415  0.020  1.415
 TCH  C4   C3    single  1.517  0.020  1.517
 TCH  C5   C4    single  1.534  0.020  1.534
 TCH  C6   C5    single  1.529  0.020  1.529
 TCH  C7   C6    single  1.526  0.020  1.526
 TCH  C7   O7    single  1.416  0.020  1.416
 TCH  C8   C7    single  1.526  0.020  1.526
 TCH  C8   C9    single  1.542  0.020  1.542
 TCH  C9   C10   single  1.551  0.020  1.551
 TCH  C10  C1    single  1.540  0.020  1.540
 TCH  C10  C5    single  1.549  0.020  1.549
 TCH  C11  C9    single  1.532  0.020  1.532
 TCH  C12  C11   single  1.533  0.020  1.533
 TCH  C12  O12   single  1.414  0.020  1.414
 TCH  C13  C12   single  1.534  0.020  1.534
 TCH  C13  C14   single  1.541  0.020  1.541
 TCH  C14  C8    single  1.522  0.020  1.522
 TCH  C15  C14   single  1.523  0.020  1.523
 TCH  C16  C15   single  1.541  0.020  1.541
 TCH  C16  C17   single  1.552  0.020  1.552
 TCH  C17  C13   single  1.554  0.020  1.554
 TCH  C18  C13   single  1.534  0.020  1.534
 TCH  C19  C10   single  1.536  0.020  1.536
 TCH  O1S  S26   deloc   1.476  0.020  1.476
 TCH  C20  C17   single  1.537  0.020  1.537
 TCH  C21  C20   single  1.527  0.020  1.527
 TCH  C22  C20   single  1.536  0.020  1.536
 TCH  C23  C22   single  1.521  0.020  1.521
 TCH  C23  C24   single  1.516  0.020  1.516
 TCH  C24  O24   double  1.224  0.020  1.224
 TCH  N24  C24   single  1.344  0.020  1.344
 TCH  N24  C25   single  1.448  0.020  1.448
 TCH  C25  C26   single  1.518  0.020  1.518
 TCH  C26  S26   single  1.802  0.020  1.802
 TCH  S26  O3S   deloc   1.475  0.020  1.475
 TCH  O2S  S26   deloc   1.476  0.020  1.476
 TCH  C1   H1    single  0.970  0.020  1.090
 TCH  C1   H1A   single  0.970  0.020  1.090
 TCH  C2   H2    single  0.970  0.020  1.090
 TCH  C2   H2A   single  0.970  0.020  1.090
 TCH  C3   H3    single  0.970  0.020  1.090
 TCH  O3   HO3   single  0.850  0.020  0.980
 TCH  C4   H4    single  0.970  0.020  1.090
 TCH  C4   H4A   single  0.970  0.020  1.090
 TCH  C5   H5    single  0.970  0.020  1.090
 TCH  C6   H6    single  0.970  0.020  1.090
 TCH  C6   H6A   single  0.970  0.020  1.090
 TCH  C7   H7    single  0.970  0.020  1.090
 TCH  O7   HO7   single  0.850  0.020  0.980
 TCH  C8   H8    single  0.970  0.020  1.090
 TCH  C9   H9    single  0.970  0.020  1.090
 TCH  C11  H11   single  0.970  0.020  1.090
 TCH  C11  H11A  single  0.970  0.020  1.090
 TCH  C12  H12   single  0.970  0.020  1.090
 TCH  O12  HO12  single  0.850  0.020  0.980
 TCH  C14  H14   single  0.970  0.020  1.090
 TCH  C15  H15   single  0.970  0.020  1.090
 TCH  C15  H15A  single  0.970  0.020  1.090
 TCH  C16  H16   single  0.970  0.020  1.090
 TCH  C16  H16A  single  0.970  0.020  1.090
 TCH  C17  H17   single  0.970  0.020  1.090
 TCH  C18  H18   single  0.970  0.020  1.090
 TCH  C18  H18A  single  0.970  0.020  1.090
 TCH  C18  H18B  single  0.970  0.020  1.090
 TCH  C19  H19   single  0.970  0.020  1.090
 TCH  C19  H19A  single  0.970  0.020  1.090
 TCH  C19  H19B  single  0.970  0.020  1.090
 TCH  C20  H20   single  0.970  0.020  1.090
 TCH  C21  H21   single  0.970  0.020  1.090
 TCH  C21  H21A  single  0.970  0.020  1.090
 TCH  C21  H21B  single  0.970  0.020  1.090
 TCH  C22  H22   single  0.970  0.020  1.090
 TCH  C22  H37   single  0.970  0.020  1.090
 TCH  C23  H23   single  0.970  0.020  1.090
 TCH  C23  H39   single  0.970  0.020  1.090
 TCH  N24  HN24  single  0.860  0.020  1.020
 TCH  C25  H25   single  0.970  0.020  1.090
 TCH  C25  H25A  single  0.970  0.020  1.090
 TCH  C26  H26   single  0.970  0.020  1.090
 TCH  C26  H26A  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
 TCH  H1A   C1   H1    105.35  3.000
 TCH  H1A   C1   C10   107.28  3.000
 TCH  H1    C1   C10   110.37  3.000
 TCH  H1A   C1   C2    107.96  3.000
 TCH  H1    C1   C2    110.46  3.000
 TCH  C10   C1   C2    114.90  3.000
 TCH  H2A   C2   H2    106.86  3.000
 TCH  H2A   C2   C3    109.18  3.000
 TCH  H2    C2   C3    110.44  3.000
 TCH  H2A   C2   C1    111.34  3.000
 TCH  H2    C2   C1    109.40  3.000
 TCH  C3    C2   C1    109.59  3.000
 TCH  H3    C3   C4    108.42  3.000
 TCH  H3    C3   O3    110.18  3.000
 TCH  C4    C3   O3    108.17  3.000
 TCH  H3    C3   C2    107.81  3.000
 TCH  C4    C3   C2    109.45  3.000
 TCH  O3    C3   C2    112.73  3.000
 TCH  HO3   O3   C3    107.98  3.000
 TCH  H4A   C4   H4    106.83  3.000
 TCH  H4A   C4   C5    111.25  3.000
 TCH  H4    C4   C5    108.49  3.000
 TCH  H4A   C4   C3    108.67  3.000
 TCH  H4    C4   C3    109.71  3.000
 TCH  C5    C4   C3    111.77  3.000
 TCH  H5    C5   C10   106.29  3.000
 TCH  H5    C5   C6    106.85  3.000
 TCH  C10   C5   C6    111.48  3.000
 TCH  H5    C5   C4    106.13  3.000
 TCH  C10   C5   C4    113.28  3.000
 TCH  C6    C5   C4    112.27  3.000
 TCH  H6A   C6   H6    105.19  3.000
 TCH  H6A   C6   C7    109.75  3.000
 TCH  H6    C6   C7    107.58  3.000
 TCH  H6A   C6   C5    109.95  3.000
 TCH  H6    C6   C5    109.22  3.000
 TCH  C7    C6   C5    114.70  3.000
 TCH  H7    C7   C8    107.50  3.000
 TCH  H7    C7   O7    109.10  3.000
 TCH  C8    C7   O7    108.92  3.000
 TCH  H7    C7   C6    107.32  3.000
 TCH  C8    C7   C6    110.88  3.000
 TCH  O7    C7   C6    112.96  3.000
 TCH  HO7   O7   C7    108.03  3.000
 TCH  H8    C8   C14   108.00  3.000
 TCH  H8    C8   C9    108.63  3.000
 TCH  C14   C8   C9    109.70  3.000
 TCH  H8    C8   C7    104.84  3.000
 TCH  C14   C8   C7    112.36  3.000
 TCH  C9    C8   C7    113.03  3.000
 TCH  H9    C9   C11   106.77  3.000
 TCH  H9    C9   C10   107.62  3.000
 TCH  C11   C9   C10   112.87  3.000
 TCH  H9    C9   C8    107.12  3.000
 TCH  C11   C9   C8    110.07  3.000
 TCH  C10   C9   C8    112.06  3.000
 TCH  C19   C10  C9    111.21  3.000
 TCH  C19   C10  C5    109.49  3.000
 TCH  C9    C10  C5    109.32  3.000
 TCH  C19   C10  C1    106.02  3.000
 TCH  C5    C10  C1    108.21  3.000
 TCH  C9    C10  C1    112.49  3.000
 TCH  H11A  C11  H11   105.11  3.000
 TCH  H11A  C11  C12   108.21  3.000
 TCH  H11   C11  C12   107.50  3.000
 TCH  H11A  C11  C9    110.28  3.000
 TCH  H11   C11  C9    110.33  3.000
 TCH  C12   C11  C9    114.92  3.000
 TCH  H12   C12  C13   109.37  3.000
 TCH  H12   C12  O12   109.69  3.000
 TCH  C13   C12  O12   109.07  3.000
 TCH  H12   C12  C11   106.55  3.000
 TCH  C13   C12  C11   110.63  3.000
 TCH  O12   C12  C11   111.48  3.000
 TCH  HO12  O12  C12   107.90  3.000
 TCH  C18   C13  C17   109.10  3.000
 TCH  C18   C13  C14   112.55  3.000
 TCH  C17   C13  C14   100.37  3.000
 TCH  C18   C13  C12   108.65  3.000
 TCH  C17   C13  C12   118.03  3.000
 TCH  C14   C13  C12   108.03  3.000
 TCH  H14   C14  C15   107.28  3.000
 TCH  H14   C14  C13   106.02  3.000
 TCH  C15   C14  C13   103.64  3.000
 TCH  H14   C14  C8    107.27  3.000
 TCH  C15   C14  C8    117.88  3.000
 TCH  C13   C14  C8    114.01  3.000
 TCH  H15A  C15  H15   106.62  3.000
 TCH  H15A  C15  C16   112.54  3.000
 TCH  H15   C15  C16   110.83  3.000
 TCH  H15A  C15  C14   112.40  3.000
 TCH  H15   C15  C14   110.69  3.000
 TCH  C16   C15  C14   103.84  3.000
 TCH  H16A  C16  H16   106.13  3.000
 TCH  H16A  C16  C17   110.96  3.000
 TCH  H16   C16  C17   110.53  3.000
 TCH  H16A  C16  C15   111.31  3.000
 TCH  H16   C16  C15   110.69  3.000
 TCH  C17   C16  C15   107.28  3.000
 TCH  H17   C17  C20   107.37  3.000
 TCH  H17   C17  C16   108.11  3.000
 TCH  C20   C17  C16   112.10  3.000
 TCH  H17   C17  C13   107.50  3.000
 TCH  C20   C17  C13   118.61  3.000
 TCH  C16   C17  C13   102.70  3.000
 TCH  H18B  C18  H18A  106.85  3.000
 TCH  H18B  C18  H18   106.56  3.000
 TCH  H18A  C18  H18   106.92  3.000
 TCH  H18B  C18  C13   110.64  3.000
 TCH  H18A  C18  C13   112.08  3.000
 TCH  H18   C18  C13   113.41  3.000
 TCH  H19B  C19  H19A  107.22  3.000
 TCH  H19B  C19  H19   107.14  3.000
 TCH  H19A  C19  H19   106.85  3.000
 TCH  H19B  C19  C10   113.84  3.000
 TCH  H19A  C19  C10   110.04  3.000
 TCH  H19   C19  C10   111.41  3.000
 TCH  H20   C20  C22   106.97  3.000
 TCH  H20   C20  C21   108.42  3.000
 TCH  C22   C20  C21   110.52  3.000
 TCH  H20   C20  C17   107.85  3.000
 TCH  C22   C20  C17   110.10  3.000
 TCH  C21   C20  C17   112.76  3.000
 TCH  H21B  C21  H21A  107.56  3.000
 TCH  H21B  C21  H21   106.37  3.000
 TCH  H21A  C21  H21   107.63  3.000
 TCH  H21B  C21  C20   112.20  3.000
 TCH  H21A  C21  C20   110.91  3.000
 TCH  H21   C21  C20   111.89  3.000
 TCH  H37   C22  H22   106.22  3.000
 TCH  H37   C22  C23   110.25  3.000
 TCH  H22   C22  C23   108.21  3.000
 TCH  H37   C22  C20   109.30  3.000
 TCH  H22   C22  C20   109.48  3.000
 TCH  C23   C22  C20   113.15  3.000
 TCH  H39   C23  H23   105.44  3.000
 TCH  H39   C23  C24   108.17  3.000
 TCH  H23   C23  C24   107.67  3.000
 TCH  H39   C23  C22   109.61  3.000
 TCH  H23   C23  C22   111.32  3.000
 TCH  C24   C23  C22   114.21  3.000
 TCH  O24   C24  N24   122.07  3.000
 TCH  N24   C24  C23   114.28  3.000
 TCH  O24   C24  C23   123.65  3.000
 TCH  HN24  N24  C25   118.40  3.000
 TCH  HN24  N24  C24   118.59  3.000
 TCH  C25   N24  C24   123.01  3.000
 TCH  H25A  C25  H25   107.35  3.000
 TCH  H25A  C25  C26   109.82  3.000
 TCH  H25   C25  C26   109.85  3.000
 TCH  H25A  C25  N24   110.19  3.000
 TCH  H25   C25  N24   110.17  3.000
 TCH  C26   C25  N24   109.43  3.000
 TCH  H26A  C26  H26   107.99  3.000
 TCH  H26A  C26  S26   106.90  3.000
 TCH  H26   C26  S26   107.35  3.000
 TCH  H26A  C26  C25   110.89  3.000
 TCH  H26   C26  C25   110.84  3.000
 TCH  S26   C26  C25   112.65  3.000
 TCH  O3S   S26  O2S   113.22  3.000
 TCH  O2S   S26  C26   105.62  3.000
 TCH  O3S   S26  C26   104.75  3.000
 TCH  O2S   S26  O1S   113.09  3.000
 TCH  O3S   S26  O1S   113.36  3.000
 TCH  C26   S26  O1S   105.81  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
 TCH  CONST_01  C25   N24  C24  C23   180.00   0.0  0
 TCH  CONST_02  C25   N24  C24  O24     0.00   0.0  0
 TCH  CONST_03  HN24  N24  C24  C23     0.00   0.0  0
 TCH  Var_01    C10   C1   C2   C3     57.89  30.0  1
 TCH  Var_02    C17   C16  C15  C14     8.83  30.0  1
 TCH  Var_03    C25   C26  S26  O1S    58.64  30.0  3
 TCH  Var_04    C24   C23  C22  C20   169.78  30.0  1
 TCH  Var_05    O24   C24  C23  C22     1.63  30.0  3
 TCH  Var_06    C26   C25  N24  C24  -179.89  30.0  3
 TCH  Var_07    S26   C26  C25  N24   177.85  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
 TCH  chir_01  C3   C2   O3   C4   negativ
 TCH  chir_02  C5   C4   C6   C10  negativ
 TCH  chir_03  C7   O7   C6   C8   positiv
 TCH  chir_04  C8   C7   C9   C14  positiv
 TCH  chir_05  C9   C11  C10  C8   positiv
 TCH  chir_06  C10  C1   C5   C9   negativ
 TCH  chir_07  C12  O12  C11  C13  negativ
 TCH  chir_08  C13  C17  C14  C12  positiv
 TCH  chir_09  C14  C15  C8   C13  negativ
 TCH  chir_10  C17  C20  C13  C16  positiv
 TCH  chir_11  C20  C17  C21  C22  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
 TCH  plan-1  C23   0.020
 TCH  plan-1  C24   0.020
 TCH  plan-1  N24   0.020
 TCH  plan-1  O24   0.020
 TCH  plan-1  C25   0.020
 TCH  plan-1  HN24  0.020

