# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 13:49:46 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: (3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=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
 C3S  C3S  '(3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate'  ligand  78  32  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C3S
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
 C3S  C65   C  CH3   0  -0.650  29.2129  21.1205  16.2404
 C3S  C63   C  CH1   0  -0.231  27.8851  21.8644  16.1305
 C3S  C69   C  CH3   0  -0.657  26.7254  20.8730  16.1307
 C3S  C60   C  CH2   0  -0.389  27.7635  22.9031  17.2470
 C3S  C57   C  CH2   0  -0.436  26.5362  23.8029  17.1528
 C3S  C54   C  CH2   0  -0.417  26.5216  24.8776  18.2343
 C3S  C48   C  CH1   0  -0.234  25.3475  25.8679  18.1640
 C3S  C50   C  CH3   0  -0.673  25.4267  26.6853  16.8760
 C3S  C38   C  CH1   0  -0.178  24.0041  25.1589  18.3656
 C3S  C35   C  CH2   0  -0.443  23.9465  24.4006  19.7178
 C3S  C29   C  CT    0  -0.050  22.7002  25.9938  18.3592
 C3S  C26   C  CH2   0  -0.407  22.1415  26.3544  16.9810
 C3S  C40   C  CH3   0  -0.688  22.8553  27.2440  19.2298
 C3S  C30   C  CH1   0  -0.180  21.7307  24.9701  18.9729
 C3S  C32   C  CH2   0  -0.445  22.4767  24.4248  20.1842
 C3S  C18   C  CH1   0  -0.240  20.3054  25.4646  19.1555
 C3S  C15   C  CH2   0  -0.453  19.4310  24.3664  19.7496
 C3S  C20   C  CH1   0  -0.185  19.7475  25.9044  17.7932
 C3S  C23   C  CH2   0  -0.446  20.7024  26.8669  17.0750
 C3S  C22   C  CT    0  -0.124  18.2984  26.4490  17.8852
 C3S  C44   C  CH3   0  -0.679  18.2755  27.8878  18.4260
 C3S  C12   C  C     0   0.196  17.4564  25.5697  18.7944
 C3S  C9    C  CH2   0  -0.529  15.9663  25.7985  18.7618
 C3S  C13   C  C1    0  -0.324  17.9726  24.6363  19.5913
 C3S  C1    C  CH2   0  -0.440  17.6699  26.3963  16.4761
 C3S  C4    C  CH2   0  -0.460  16.1774  26.7065  16.4383
 C3S  C7    C  CH1   0   0.035  15.4452  25.7353  17.3383
 C3S  O6    O  OC2   0  -0.590  14.0230  26.0745  17.4068
 C3S  S1    S  S     0   1.648  13.0163  25.3576  16.4247
 C3S  O3    O  OS    0  -0.701  11.7128  25.8425  17.1797
 C3S  O2    O  OS    0  -0.635  13.1401  23.9278  16.5625
 C3S  O4    O  OS    0  -0.633  13.0696  25.9367  15.1038
 C3S  H651  H  HCH3  0   0.222  30.0621  21.8053  16.2013
 C3S  H652  H  HCH3  0   0.210  29.2721  20.5737  17.1853
 C3S  H653  H  HCH3  0   0.222  29.3337  20.3955  15.4330
 C3S  H63   H  HCH1  0   0.207  27.8744  22.4019  15.1740
 C3S  H691  H  HCH3  0   0.226  25.7600  21.3634  16.0026
 C3S  H692  H  HCH3  0   0.224  26.8327  20.1473  15.3228
 C3S  H693  H  HCH3  0   0.210  26.6929  20.3171  17.0716
 C3S  H601  H  HCH2  0   0.201  27.7664  22.3886  18.2163
 C3S  H602  H  HCH2  0   0.210  28.6613  23.5314  17.2373
 C3S  H571  H  HCH2  0   0.212  26.5119  24.2679  16.1613
 C3S  H572  H  HCH2  0   0.217  25.6297  23.1953  17.2245
 C3S  H541  H  HCH2  0   0.221  26.5380  24.3917  19.2149
 C3S  H542  H  HCH2  0   0.213  27.4532  25.4515  18.1745
 C3S  H48   H  HCH1  0   0.212  25.4815  26.5634  19.0020
 C3S  H501  H  HCH3  0   0.228  24.7773  27.5600  16.9067
 C3S  H502  H  HCH3  0   0.224  26.4446  27.0476  16.7138
 C3S  H503  H  HCH3  0   0.215  25.1435  26.0997  15.9994
 C3S  H38   H  HCH1  0   0.210  23.8836  24.4256  17.5573
 C3S  H351  H  HCH2  0   0.227  24.3153  23.3792  19.6066
 C3S  H352  H  HCH2  0   0.219  24.5989  24.8799  20.4525
 C3S  H261  H  HCH2  0   0.224  22.7498  27.1115  16.4825
 C3S  H262  H  HCH2  0   0.208  22.1756  25.4610  16.3468
 C3S  H401  H  HCH3  0   0.231  21.9128  27.7729  19.3699
 C3S  H402  H  HCH3  0   0.230  23.2379  27.0126  20.2251
 C3S  H403  H  HCH3  0   0.230  23.5511  27.9499  18.7724
 C3S  H30   H  HCH1  0   0.205  21.6721  24.1462  18.2427
 C3S  H321  H  HCH2  0   0.229  22.1184  23.4389  20.4850
 C3S  H322  H  HCH2  0   0.215  22.3486  25.0859  21.0457
 C3S  H18   H  HCH1  0   0.215  20.2969  26.3165  19.8470
 C3S  H151  H  HCH2  0   0.225  19.6770  23.4024  19.2840
 C3S  H152  H  HCH2  0   0.240  19.6593  24.2348  20.8117
 C3S  H20   H  HCH1  0   0.206  19.7005  24.9886  17.1843
 C3S  H231  H  HCH2  0   0.222  20.7116  27.8320  17.5863
 C3S  H232  H  HCH2  0   0.233  20.3345  27.0730  16.0666
 C3S  H441  H  HCH3  0   0.238  17.2706  28.2114  18.6963
 C3S  H442  H  HCH3  0   0.234  18.8924  27.9751  19.3220
 C3S  H443  H  HCH3  0   0.231  18.6502  28.5988  17.6889
 C3S  H91   H  HCH2  0   0.263  15.4586  25.0571  19.3812
 C3S  H92   H  HCH2  0   0.251  15.7235  26.7832  19.1761
 C3S  H13   H  H     0   0.227  17.2975  24.0263  20.1855
 C3S  H11   H  HCH2  0   0.247  18.1885  27.0861  15.8073
 C3S  H12   H  HCH2  0   0.231  17.8334  25.3942  16.0657
 C3S  H41   H  HCH2  0   0.241  15.9847  27.7306  16.7708
 C3S  H42   H  HCH2  0   0.254  15.8179  26.6277  15.4104
 C3S  H7    H  HCH1  0   0.261  15.5529  24.7134  16.9613
 C3S  HO3   H  H     0   0.517  11.0506  26.1965  16.5629

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
 C3S  C65  C63   single  1.526  0.020  1.526
 C3S  C65  H651  single  0.970  0.020  1.090
 C3S  C65  H652  single  0.970  0.020  1.090
 C3S  C65  H653  single  0.970  0.020  1.090
 C3S  C63  C69   single  1.526  0.020  1.526
 C3S  C63  C60   single  1.530  0.020  1.530
 C3S  C63  H63   single  0.970  0.020  1.090
 C3S  C69  H691  single  0.970  0.020  1.090
 C3S  C69  H692  single  0.970  0.020  1.090
 C3S  C69  H693  single  0.970  0.020  1.090
 C3S  C60  C57   single  1.525  0.020  1.525
 C3S  C60  H601  single  0.970  0.020  1.090
 C3S  C60  H602  single  0.970  0.020  1.090
 C3S  C57  C54   single  1.525  0.020  1.525
 C3S  C57  H571  single  0.970  0.020  1.090
 C3S  C57  H572  single  0.970  0.020  1.090
 C3S  C54  C48   single  1.538  0.020  1.538
 C3S  C54  H541  single  0.970  0.020  1.090
 C3S  C54  H542  single  0.970  0.020  1.090
 C3S  C48  C50   single  1.528  0.020  1.528
 C3S  C48  C38   single  1.532  0.020  1.532
 C3S  C48  H48   single  0.970  0.020  1.090
 C3S  C50  H501  single  0.970  0.020  1.090
 C3S  C50  H502  single  0.970  0.020  1.090
 C3S  C50  H503  single  0.970  0.020  1.090
 C3S  C38  C35   single  1.551  0.020  1.551
 C3S  C38  C29   single  1.548  0.020  1.548
 C3S  C38  H38   single  0.970  0.020  1.090
 C3S  C35  C32   single  1.542  0.020  1.542
 C3S  C35  H351  single  0.970  0.020  1.090
 C3S  C35  H352  single  0.970  0.020  1.090
 C3S  C29  C26   single  1.530  0.020  1.530
 C3S  C29  C40   single  1.531  0.020  1.531
 C3S  C29  C30   single  1.538  0.020  1.538
 C3S  C26  C23   single  1.531  0.020  1.531
 C3S  C26  H261  single  0.970  0.020  1.090
 C3S  C26  H262  single  0.970  0.020  1.090
 C3S  C40  H401  single  0.970  0.020  1.090
 C3S  C40  H402  single  0.970  0.020  1.090
 C3S  C40  H403  single  0.970  0.020  1.090
 C3S  C30  C32   single  1.524  0.020  1.524
 C3S  C30  C18   single  1.520  0.020  1.520
 C3S  C30  H30   single  0.970  0.020  1.090
 C3S  C32  H321  single  0.970  0.020  1.090
 C3S  C32  H322  single  0.970  0.020  1.090
 C3S  C18  C15   single  1.524  0.020  1.524
 C3S  C18  C20   single  1.536  0.020  1.536
 C3S  C18  H18   single  0.970  0.020  1.090
 C3S  C15  C13   single  1.492  0.020  1.492
 C3S  C15  H151  single  0.970  0.020  1.090
 C3S  C15  H152  single  0.970  0.020  1.090
 C3S  C20  C23   single  1.534  0.020  1.534
 C3S  C20  C22   single  1.551  0.020  1.551
 C3S  C20  H20   single  0.970  0.020  1.090
 C3S  C23  H231  single  0.970  0.020  1.090
 C3S  C23  H232  single  0.970  0.020  1.090
 C3S  C22  C44   single  1.537  0.020  1.537
 C3S  C22  C12   single  1.519  0.020  1.519
 C3S  C22  C1    single  1.544  0.020  1.544
 C3S  C44  H441  single  0.970  0.020  1.090
 C3S  C44  H442  single  0.970  0.020  1.090
 C3S  C44  H443  single  0.970  0.020  1.090
 C3S  C12  C9    single  1.508  0.020  1.508
 C3S  C12  C13   double  1.331  0.020  1.331
 C3S  C9   C7    single  1.517  0.020  1.517
 C3S  C9   H91   single  0.970  0.020  1.090
 C3S  C9   H92   single  0.970  0.020  1.090
 C3S  C13  H13   single  0.930  0.020  1.080
 C3S  C1   C4    single  1.525  0.020  1.525
 C3S  C1   H11   single  0.970  0.020  1.090
 C3S  C1   H12   single  0.970  0.020  1.090
 C3S  C4   C7    single  1.513  0.020  1.513
 C3S  C4   H41   single  0.970  0.020  1.090
 C3S  C4   H42   single  0.970  0.020  1.090
 C3S  C7   O6    single  1.464  0.020  1.464
 C3S  C7   H7    single  0.970  0.020  1.090
 C3S  O6   S1    single  1.579  0.020  1.579
 C3S  S1   O3    single  1.583  0.020  1.583
 C3S  S1   O2    double  1.442  0.020  1.442
 C3S  S1   O4    double  1.443  0.020  1.443
 C3S  O3   HO3   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
 C3S  H653  C65  H652  107.52  3.000
 C3S  H653  C65  H651  107.70  3.000
 C3S  H652  C65  H651  107.61  3.000
 C3S  H653  C65  C63   111.51  3.000
 C3S  H652  C65  C63   110.68  3.000
 C3S  H651  C65  C63   111.62  3.000
 C3S  H63   C63  C60   107.62  3.000
 C3S  H63   C63  C69   108.12  3.000
 C3S  C60   C63  C69   112.38  3.000
 C3S  H63   C63  C65   108.07  3.000
 C3S  C60   C63  C65   110.34  3.000
 C3S  C69   C63  C65   110.16  3.000
 C3S  H693  C69  H692  107.58  3.000
 C3S  H693  C69  H691  107.67  3.000
 C3S  H692  C69  H691  107.41  3.000
 C3S  H693  C69  C63   110.67  3.000
 C3S  H692  C69  C63   110.93  3.000
 C3S  H691  C69  C63   112.38  3.000
 C3S  H602  C60  H601  105.92  3.000
 C3S  H602  C60  C57   108.70  3.000
 C3S  H601  C60  C57   109.47  3.000
 C3S  H602  C60  C63   108.53  3.000
 C3S  H601  C60  C63   109.03  3.000
 C3S  C57   C60  C63   114.81  3.000
 C3S  H572  C57  H571  106.08  3.000
 C3S  H572  C57  C54   109.70  3.000
 C3S  H571  C57  C54   110.04  3.000
 C3S  H572  C57  C60   109.59  3.000
 C3S  H571  C57  C60   108.92  3.000
 C3S  C54   C57  C60   112.32  3.000
 C3S  H542  C54  H541  105.58  3.000
 C3S  H542  C54  C48   108.02  3.000
 C3S  H541  C54  C48   109.77  3.000
 C3S  H542  C54  C57   108.80  3.000
 C3S  H541  C54  C57   108.81  3.000
 C3S  C48   C54  C57   115.39  3.000
 C3S  H48   C48  C38   107.44  3.000
 C3S  H48   C48  C50   107.36  3.000
 C3S  C38   C48  C50   113.83  3.000
 C3S  H48   C48  C54   106.27  3.000
 C3S  C38   C48  C54   111.43  3.000
 C3S  C50   C48  C54   110.10  3.000
 C3S  H503  C50  H502  107.48  3.000
 C3S  H503  C50  H501  107.38  3.000
 C3S  H502  C50  H501  107.05  3.000
 C3S  H503  C50  C48   112.12  3.000
 C3S  H502  C50  C48   110.54  3.000
 C3S  H501  C50  C48   112.01  3.000
 C3S  H38   C38  C29   105.35  3.000
 C3S  H38   C38  C35   108.13  3.000
 C3S  C29   C38  C35   103.65  3.000
 C3S  H38   C38  C48   107.96  3.000
 C3S  C29   C38  C48   119.23  3.000
 C3S  C35   C38  C48   111.92  3.000
 C3S  H352  C35  H351  106.08  3.000
 C3S  H352  C35  C32   111.01  3.000
 C3S  H351  C35  C32   111.56  3.000
 C3S  H352  C35  C38   110.45  3.000
 C3S  H351  C35  C38   110.86  3.000
 C3S  C32   C35  C38   106.93  3.000
 C3S  C30   C29  C40   112.36  3.000
 C3S  C30   C29  C26   106.63  3.000
 C3S  C40   C29  C26   110.89  3.000
 C3S  C30   C29  C38    99.81  3.000
 C3S  C40   C29  C38   110.64  3.000
 C3S  C26   C29  C38   115.99  3.000
 C3S  H262  C26  H261  106.48  3.000
 C3S  H262  C26  C23   109.74  3.000
 C3S  H261  C26  C23   108.65  3.000
 C3S  H262  C26  C29   108.52  3.000
 C3S  H261  C26  C29   111.79  3.000
 C3S  C23   C26  C29   111.52  3.000
 C3S  H403  C40  H402  107.21  3.000
 C3S  H403  C40  H401  106.93  3.000
 C3S  H402  C40  H401  106.80  3.000
 C3S  H403  C40  C29   110.75  3.000
 C3S  H402  C40  C29   112.39  3.000
 C3S  H401  C40  C29   112.44  3.000
 C3S  H30   C30  C18   105.84  3.000
 C3S  H30   C30  C32   106.56  3.000
 C3S  C18   C30  C32   118.70  3.000
 C3S  H30   C30  C29   105.47  3.000
 C3S  C18   C30  C29   115.00  3.000
 C3S  C32   C30  C29   104.29  3.000
 C3S  H322  C32  H321  106.89  3.000
 C3S  H322  C32  C30   110.65  3.000
 C3S  H321  C32  C30   112.44  3.000
 C3S  H322  C32  C35   111.06  3.000
 C3S  H321  C32  C35   112.47  3.000
 C3S  C30   C32  C35   103.40  3.000
 C3S  H18   C18  C20   109.50  3.000
 C3S  H18   C18  C15   108.02  3.000
 C3S  C20   C18  C15   110.09  3.000
 C3S  H18   C18  C30   109.61  3.000
 C3S  C20   C18  C30   109.09  3.000
 C3S  C15   C18  C30   110.51  3.000
 C3S  H152  C15  H151  105.02  3.000
 C3S  H152  C15  C13   109.19  3.000
 C3S  H151  C15  C13   109.44  3.000
 C3S  H152  C15  C18   110.19  3.000
 C3S  H151  C15  C18   109.79  3.000
 C3S  C13   C15  C18   112.90  3.000
 C3S  H20   C20  C22   106.56  3.000
 C3S  H20   C20  C23   106.83  3.000
 C3S  C22   C20  C23   112.90  3.000
 C3S  H20   C20  C18   105.53  3.000
 C3S  C22   C20  C18   112.78  3.000
 C3S  C23   C20  C18   111.63  3.000
 C3S  H232  C23  H231  105.55  3.000
 C3S  H232  C23  C20   109.92  3.000
 C3S  H231  C23  C20   109.90  3.000
 C3S  H232  C23  C26   108.84  3.000
 C3S  H231  C23  C26   108.47  3.000
 C3S  C20   C23  C26   113.82  3.000
 C3S  C1    C22  C12   107.51  3.000
 C3S  C1    C22  C44   110.30  3.000
 C3S  C12   C22  C44   108.84  3.000
 C3S  C1    C22  C20   108.32  3.000
 C3S  C12   C22  C20   110.50  3.000
 C3S  C44   C22  C20   111.31  3.000
 C3S  H443  C44  H442  107.98  3.000
 C3S  H443  C44  H441  106.92  3.000
 C3S  H442  C44  H441  107.09  3.000
 C3S  H443  C44  C22   111.55  3.000
 C3S  H442  C44  C22   110.80  3.000
 C3S  H441  C44  C22   112.27  3.000
 C3S  C13   C12  C9    120.16  3.000
 C3S  C13   C12  C22   123.29  3.000
 C3S  C9    C12  C22   116.54  3.000
 C3S  H92   C9   H91   107.03  3.000
 C3S  H92   C9   C7    108.43  3.000
 C3S  H91   C9   C7    110.15  3.000
 C3S  H92   C9   C12   110.32  3.000
 C3S  H91   C9   C12   110.14  3.000
 C3S  C7    C9   C12   110.69  3.000
 C3S  H13   C13  C12   118.68  3.000
 C3S  H13   C13  C15   116.60  3.000
 C3S  C12   C13  C15   124.71  3.000
 C3S  H12   C1   H11   106.12  3.000
 C3S  H12   C1   C4    108.84  3.000
 C3S  H11   C1   C4    108.74  3.000
 C3S  H12   C1   C22   108.21  3.000
 C3S  H11   C1   C22   110.13  3.000
 C3S  C4    C1   C22   114.46  3.000
 C3S  H42   C4   H41   107.20  3.000
 C3S  H42   C4   C7    110.75  3.000
 C3S  H41   C4   C7    109.57  3.000
 C3S  H42   C4   C1    109.32  3.000
 C3S  H41   C4   C1    110.82  3.000
 C3S  C7    C4   C1    109.17  3.000
 C3S  H7    C7   O6    109.15  3.000
 C3S  H7    C7   C4    110.29  3.000
 C3S  O6    C7   C4    110.45  3.000
 C3S  H7    C7   C9    109.16  3.000
 C3S  O6    C7   C9    106.27  3.000
 C3S  C4    C7   C9    111.41  3.000
 C3S  S1    O6   C7    119.03  3.000
 C3S  O4    S1   O2    118.83  3.000
 C3S  O4    S1   O3    110.13  3.000
 C3S  O2    S1   O3    109.21  3.000
 C3S  O4    S1   O6    111.33  3.000
 C3S  O2    S1   O6    109.64  3.000
 C3S  O3    S1   O6     95.13  3.000
 C3S  HO3   O3   S1    111.72  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
 C3S  Var_01  C22   C12  C13  C15     2.88   0.0  0
 C3S  Var_02  C30   C32  C35  C38     9.69  30.0  1
 C3S  Var_03  C20   C23  C26  C29   -54.82  30.0  1
 C3S  Var_04  C12   C13  C15  C18    13.10  30.0  1
 C3S  Var_05  C7    C9   C12  C22    52.90  30.0  1
 C3S  Var_06  C7    C4   C1   C22   -57.65  30.0  1
 C3S  Var_07  H13   C13  C12  C22  -177.92   0.0  0
 C3S  Var_08  O3    S1   O6   C7    167.54  30.0  3
 C3S  Var_09  C57   C60  C63  C65   174.17  30.0  3
 C3S  Var_10  C54   C57  C60  C63  -176.00  30.0  3
 C3S  Var_11  C48   C54  C57  C60   177.19  30.0  3
 C3S  Var_12  H691  C69  C63  C65  -177.10  30.0  3
 C3S  Var_13  H651  C65  C63  C69   177.67  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
 C3S  chir_01  C48  C54  C50  C38  negativ
 C3S  chir_02  C38  C29  C35  C48  positiv
 C3S  chir_03  C29  C30  C26  C38  positiv
 C3S  chir_04  C30  C29  C32  C18  negativ
 C3S  chir_05  C18  C30  C15  C20  positiv
 C3S  chir_06  C20  C22  C23  C18  negativ
 C3S  chir_07  C22  C12  C1   C20  positiv
 C3S  chir_08  C7   O6   C9   C4   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
 C3S  plan-1  C15  0.020
 C3S  plan-1  C22  0.020
 C3S  plan-1  C12  0.020
 C3S  plan-1  C9   0.020
 C3S  plan-1  C13  0.020
 C3S  plan-1  H13  0.020

