# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 12:47:39 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: (3aS,4R,5S,8aS,8bR)-4-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-2-[3-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC[N+]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6
#
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
 XWG  XWG  (3aS,4R,5S,8aS,8bR)-4-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-2-[3-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione  ligand  67  35  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XWG
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
 XWG  CL1   CL  CL    0  -0.062  -6.2787   3.5231  -1.1780
 XWG  C25   C   CR5   0  -0.246  -4.8400   2.8726  -0.5399
 XWG  C24   C   CR15  0  -0.115  -3.9167   3.5166   0.2237
 XWG  C22   C   CR15  0  -0.197  -2.8439   2.6642   0.5765
 XWG  S1    S   S2    0   0.311  -4.4294   1.2329  -0.8436
 XWG  C20   C   CR5   0  -0.306  -2.9778   1.3981   0.0754
 XWG  C17   C   CR5   0   0.497  -2.0838   0.2805   0.2292
 XWG  C16   C   CR15  0  -0.506  -2.1170  -1.0093  -0.1930
 XWG  O10   O   O     0  -0.350  -0.9615   0.4870   0.9246
 XWG  N9    N   N     0  -0.154  -0.2292  -0.6635   0.9713
 XWG  C4    C   CR5   0   0.259  -0.9089  -1.5517   0.3041
 XWG  C1    C   CH1   0  -0.122  -0.3867  -2.9363   0.0863
 XWG  N3    N   NT    0  -0.405   0.5840  -3.3084   1.1076
 XWG  C7    C   CH1   0  -0.119   1.4017  -4.3708   0.5355
 XWG  C14   C   CH2   0  -0.460   0.5879  -5.6658   0.7028
 XWG  C15   C   CH2   0  -0.476  -0.2883  -5.3919   1.9404
 XWG  C8    C   CH2   0  -0.338  -0.0240  -3.9071   2.2892
 XWG  C5    C   CR15  0  -0.395   1.6289  -3.9041  -0.8897
 XWG  C2    C   CR15  0  -0.436   0.3681  -3.1215  -1.2658
 XWG  C6    C   CR5   0   0.599   0.8830  -1.8222  -1.8329
 XWG  O13   O   O     0  -0.415   0.2501  -0.9711  -2.4049
 XWG  C11   C   CR5   0   0.598   2.7341  -2.8732  -0.9677
 XWG  O18   O   O     0  -0.426   3.8720  -2.9938  -0.5877
 XWG  N12   N   NR5   0  -0.527   2.2319  -1.7391  -1.5651
 XWG  C19   C   CH2   0  -0.312   2.9971  -0.5303  -1.7782
 XWG  C21   C   CH2   0  -0.493   2.8790   0.3886  -0.5652
 XWG  C23   C   CH2   0  -0.354   3.5494   1.7181  -0.8463
 XWG  N29   N   NT    1  -0.403   3.3637   2.7257   0.2489
 XWG  C34   C   CH2   0  -0.374   3.9076   2.2344   1.5635
 XWG  C35   C   CH2   0  -0.173   5.3169   1.6853   1.5472
 XWG  O36   O   OH1   0  -0.655   6.2393   2.6590   1.1378
 XWG  C31   C   CH2   0  -0.327   1.8810   3.0505   0.4204
 XWG  C33   C   CH2   0  -0.464   1.7957   4.5608   0.4572
 XWG  C32   C   CH2   0  -0.468   2.8639   4.9586  -0.5478
 XWG  C30   C   CH2   0  -0.303   4.0111   4.0455  -0.1684
 XWG  H24   H   HCR5  0   0.297  -3.9974   4.5510   0.5218
 XWG  H22   H   HCR5  0   0.280  -2.0091   2.9847   1.1828
 XWG  H16   H   HCR5  0   0.291  -2.8740  -1.5107  -0.7729
 XWG  H1    H   HCH1  0   0.276  -1.2543  -3.6113   0.0626
 XWG  H7    H   HCH1  0   0.270   2.3412  -4.4501   1.0888
 XWG  H82   H   HCH2  0   0.247   0.6815  -3.8307   3.1193
 XWG  H81   H   HCH2  0   0.250  -0.9238  -3.3657   2.5826
 XWG  H5    H   HCR5  0   0.332   1.8559  -4.7209  -1.5781
 XWG  H2    H   HCR5  0   0.328  -0.2698  -3.6170  -1.9955
 XWG  H141  H   HCH2  0   0.241  -0.0306  -5.8526  -0.1785
 XWG  H142  H   HCH2  0   0.253   1.2371  -6.5324   0.8236
 XWG  H151  H   HCH2  0   0.241  -1.3416  -5.5642   1.7190
 XWG  H152  H   HCH2  0   0.246  -0.0306  -6.0393   2.7782
 XWG  H191  H   HCH2  0   0.284   4.0340  -0.8033  -1.9685
 XWG  H192  H   HCH2  0   0.280   2.6165  -0.0428  -2.6750
 XWG  H211  H   HCH2  0   0.276   1.8220   0.5275  -0.3338
 XWG  H212  H   HCH2  0   0.265   3.3283  -0.1096   0.2954
 XWG  H231  H   HCH2  0   0.313   4.6196   1.5977  -1.0075
 XWG  H232  H   HCH2  0   0.313   3.1393   2.1735  -1.7493
 XWG  H341  H   HCH2  0   0.313   3.8100   3.0623   2.2658
 XWG  H342  H   HCH2  0   0.305   3.2550   1.4346   1.9111
 XWG  H311  H   HCH2  0   0.296   1.3595   2.6693  -0.4558
 XWG  H312  H   HCH2  0   0.304   1.4989   2.5480   1.3051
 XWG  H301  H   HCH2  0   0.295   4.5388   4.4428   0.6936
 XWG  H302  H   HCH2  0   0.301   4.7304   3.8563  -0.9598
 XWG  H351  H   HCH2  0   0.249   5.4980   1.3465   2.5747
 XWG  H352  H   HCH2  0   0.219   5.3639   0.7887   0.9189
 XWG  H36   H   HOH1  0   0.469   7.1101   2.2521   1.0981
 XWG  H331  H   HCH2  0   0.279   0.7959   4.8985   0.1901
 XWG  H332  H   HCH2  0   0.260   2.0303   4.9478   1.4510
 XWG  H321  H   HCH2  0   0.258   2.5255   4.7766  -1.5698
 XWG  H322  H   HCH2  0   0.281   3.1647   6.0022  -0.4731

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
 XWG  C1   C2    single    1.560  0.020  1.560
 XWG  C1   N3    single    1.457  0.020  1.457
 XWG  C1   C4    single    1.496  0.020  1.496
 XWG  S1   C20   aromatic  1.726  0.020  1.726
 XWG  S1   C25   aromatic  1.717  0.020  1.717
 XWG  CL1  C25   single    1.703  0.020  1.703
 XWG  C2   C5    single    1.531  0.020  1.531
 XWG  C2   C6    single    1.508  0.020  1.508
 XWG  N3   C7    single    1.458  0.020  1.458
 XWG  N3   C8    single    1.457  0.020  1.457
 XWG  C4   N9    aromatic  1.302  0.020  1.302
 XWG  C4   C16   aromatic  1.414  0.020  1.414
 XWG  C5   C7    single    1.517  0.020  1.517
 XWG  C5   C11   single    1.513  0.020  1.513
 XWG  C6   N12   single    1.378  0.020  1.378
 XWG  C6   O13   double    1.205  0.020  1.205
 XWG  C7   C14   single    1.539  0.020  1.539
 XWG  C8   C15   single    1.548  0.020  1.548
 XWG  N9   O10   aromatic  1.365  0.020  1.365
 XWG  O10  C17   aromatic  1.336  0.020  1.336
 XWG  C11  N12   single    1.377  0.020  1.377
 XWG  C11  O18   double    1.206  0.020  1.206
 XWG  N12  C19   single    1.446  0.020  1.446
 XWG  C14  C15   single    1.541  0.020  1.541
 XWG  C16  C17   aromatic  1.358  0.020  1.358
 XWG  C17  C20   single    1.439  0.020  1.439
 XWG  C19  C21   single    1.526  0.020  1.526
 XWG  C20  C22   aromatic  1.368  0.020  1.368
 XWG  C21  C23   single    1.515  0.020  1.515
 XWG  C22  C24   aromatic  1.415  0.020  1.415
 XWG  C23  N29   single    1.500  0.020  1.500
 XWG  C24  C25   aromatic  1.360  0.020  1.360
 XWG  N29  C30   single    1.528  0.020  1.528
 XWG  N29  C31   single    1.528  0.020  1.528
 XWG  N29  C34   single    1.505  0.020  1.505
 XWG  C30  C32   single    1.515  0.020  1.515
 XWG  C31  C33   single    1.513  0.020  1.513
 XWG  C32  C33   single    1.520  0.020  1.520
 XWG  C34  C35   single    1.513  0.020  1.513
 XWG  C35  O36   single    1.402  0.020  1.402
 XWG  C24  H24   single    0.930  0.020  1.080
 XWG  C22  H22   single    0.930  0.020  1.080
 XWG  C16  H16   single    0.930  0.020  1.080
 XWG  C1   H1    single    0.970  0.020  1.090
 XWG  C7   H7    single    0.970  0.020  1.090
 XWG  C8   H82   single    0.970  0.020  1.090
 XWG  C8   H81   single    0.970  0.020  1.090
 XWG  C5   H5    single    0.970  0.020  1.090
 XWG  C2   H2    single    0.970  0.020  1.090
 XWG  C14  H141  single    0.970  0.020  1.090
 XWG  C14  H142  single    0.970  0.020  1.090
 XWG  C15  H151  single    0.970  0.020  1.090
 XWG  C15  H152  single    0.970  0.020  1.090
 XWG  C19  H191  single    0.970  0.020  1.090
 XWG  C19  H192  single    0.970  0.020  1.090
 XWG  C21  H211  single    0.970  0.020  1.090
 XWG  C21  H212  single    0.970  0.020  1.090
 XWG  C23  H231  single    0.970  0.020  1.090
 XWG  C23  H232  single    0.970  0.020  1.090
 XWG  C34  H341  single    0.970  0.020  1.090
 XWG  C34  H342  single    0.970  0.020  1.090
 XWG  C31  H311  single    0.970  0.020  1.090
 XWG  C31  H312  single    0.970  0.020  1.090
 XWG  C30  H301  single    0.970  0.020  1.090
 XWG  C30  H302  single    0.970  0.020  1.090
 XWG  C35  H351  single    0.970  0.020  1.090
 XWG  C35  H352  single    0.970  0.020  1.090
 XWG  O36  H36   single    0.850  0.020  0.980
 XWG  C33  H331  single    0.970  0.020  1.090
 XWG  C33  H332  single    0.970  0.020  1.090
 XWG  C32  H321  single    0.970  0.020  1.090
 XWG  C32  H322  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
 XWG  S1    C25  C24   112.89  3.000
 XWG  C24   C25  CL1   127.08  3.000
 XWG  S1    C25  CL1   120.03  3.000
 XWG  H24   C24  C22   124.41  3.000
 XWG  H24   C24  C25   123.91  3.000
 XWG  C22   C24  C25   111.68  3.000
 XWG  H22   C22  C20   123.76  3.000
 XWG  H22   C22  C24   123.17  3.000
 XWG  C20   C22  C24   113.08  3.000
 XWG  C20   S1   C25    90.89  3.000
 XWG  C17   C20  S1    120.33  3.000
 XWG  C17   C20  C22   128.21  3.000
 XWG  S1    C20  C22   111.46  3.000
 XWG  O10   C17  C16   109.22  3.000
 XWG  C16   C17  C20   133.57  3.000
 XWG  O10   C17  C20   117.21  3.000
 XWG  H16   C16  C4    127.65  3.000
 XWG  H16   C16  C17   128.81  3.000
 XWG  C4    C16  C17   103.54  3.000
 XWG  N9    O10  C17   109.77  3.000
 XWG  C4    N9   O10   106.11  3.000
 XWG  C1    C4   N9    121.59  3.000
 XWG  N9    C4   C16   111.36  3.000
 XWG  C1    C4   C16   127.01  3.000
 XWG  H1    C1   C2    106.87  3.000
 XWG  H1    C1   N3    112.59  3.000
 XWG  C2    C1   N3    104.77  3.000
 XWG  H1    C1   C4    107.22  3.000
 XWG  N3    C1   C4    111.52  3.000
 XWG  C2    C1   C4    113.90  3.000
 XWG  C8    N3   C7    104.64  3.000
 XWG  C8    N3   C1    113.27  3.000
 XWG  C7    N3   C1    106.54  3.000
 XWG  H7    C7   C5    111.67  3.000
 XWG  H7    C7   C14   109.78  3.000
 XWG  C5    C7   C14   116.13  3.000
 XWG  H7    C7   N3    109.66  3.000
 XWG  C14   C7   N3    105.91  3.000
 XWG  C5    C7   N3    103.21  3.000
 XWG  H142  C14  H141  106.90  3.000
 XWG  H142  C14  C15   113.03  3.000
 XWG  H141  C14  C15   110.88  3.000
 XWG  H142  C14  C7    111.49  3.000
 XWG  H141  C14  C7    110.83  3.000
 XWG  C15   C14  C7    103.80  3.000
 XWG  H152  C15  H151  106.90  3.000
 XWG  H152  C15  C8    110.88  3.000
 XWG  H151  C15  C8    111.25  3.000
 XWG  H152  C15  C14   112.17  3.000
 XWG  H151  C15  C14   110.99  3.000
 XWG  C8    C15  C14   104.74  3.000
 XWG  H81   C8   H82   107.09  3.000
 XWG  H81   C8   C15   113.32  3.000
 XWG  H82   C8   C15   110.40  3.000
 XWG  H81   C8   N3    111.01  3.000
 XWG  H82   C8   N3    108.55  3.000
 XWG  C15   C8   N3    106.41  3.000
 XWG  H5    C5   C11   108.98  3.000
 XWG  H5    C5   C2    113.50  3.000
 XWG  C11   C5   C2    103.92  3.000
 XWG  H5    C5   C7    113.16  3.000
 XWG  C11   C5   C7    111.56  3.000
 XWG  C2    C5   C7    105.35  3.000
 XWG  H2    C2   C6    109.88  3.000
 XWG  H2    C2   C5    114.49  3.000
 XWG  C6    C2   C5    104.57  3.000
 XWG  H2    C2   C1    110.59  3.000
 XWG  C6    C2   C1    112.89  3.000
 XWG  C5    C2   C1    104.26  3.000
 XWG  N12   C6   O13   124.33  3.000
 XWG  O13   C6   C2    127.41  3.000
 XWG  N12   C6   C2    108.25  3.000
 XWG  N12   C11  O18   124.29  3.000
 XWG  O18   C11  C5    127.22  3.000
 XWG  N12   C11  C5    108.49  3.000
 XWG  C19   N12  C11   124.02  3.000
 XWG  C19   N12  C6    122.67  3.000
 XWG  C11   N12  C6    113.06  3.000
 XWG  H192  C19  H191  107.51  3.000
 XWG  H192  C19  C21   110.96  3.000
 XWG  H191  C19  C21   111.31  3.000
 XWG  H192  C19  N12   108.09  3.000
 XWG  H191  C19  N12   108.67  3.000
 XWG  C21   C19  N12   110.19  3.000
 XWG  H212  C21  H211  106.84  3.000
 XWG  H212  C21  C23   111.39  3.000
 XWG  H211  C21  C23   110.88  3.000
 XWG  H212  C21  C19   108.67  3.000
 XWG  H211  C21  C19   108.68  3.000
 XWG  C23   C21  C19   110.28  3.000
 XWG  H232  C23  H231  107.04  3.000
 XWG  H232  C23  N29   106.10  3.000
 XWG  H231  C23  N29   107.71  3.000
 XWG  H232  C23  C21   110.69  3.000
 XWG  H231  C23  C21   111.43  3.000
 XWG  N29   C23  C21   113.53  3.000
 XWG  C30   N29  C31   104.97  3.000
 XWG  C31   N29  C34   108.79  3.000
 XWG  C30   N29  C34   111.55  3.000
 XWG  C34   N29  C23   111.95  3.000
 XWG  C31   N29  C23   110.19  3.000
 XWG  C30   N29  C23   109.17  3.000
 XWG  H342  C34  H341  107.36  3.000
 XWG  H342  C34  C35   107.17  3.000
 XWG  H341  C34  C35   111.48  3.000
 XWG  H342  C34  N29   107.57  3.000
 XWG  H341  C34  N29   106.41  3.000
 XWG  C35   C34  N29   116.47  3.000
 XWG  H352  C35  H351  106.09  3.000
 XWG  H352  C35  O36   111.87  3.000
 XWG  H351  C35  O36   112.29  3.000
 XWG  H352  C35  C34   110.07  3.000
 XWG  H351  C35  C34   104.82  3.000
 XWG  O36   C35  C34   111.34  3.000
 XWG  H36   O36  C35   108.29  3.000
 XWG  H312  C31  H311  108.96  3.000
 XWG  H312  C31  C33   114.95  3.000
 XWG  H311  C31  C33   110.00  3.000
 XWG  H312  C31  N29   109.53  3.000
 XWG  H311  C31  N29   107.46  3.000
 XWG  C33   C31  N29   105.64  3.000
 XWG  H332  C33  H331  108.09  3.000
 XWG  H332  C33  C32   110.98  3.000
 XWG  H331  C33  C32   113.71  3.000
 XWG  H332  C33  C31   111.33  3.000
 XWG  H331  C33  C31   110.82  3.000
 XWG  C32   C33  C31   101.87  3.000
 XWG  H322  C32  H321  108.04  3.000
 XWG  H322  C32  C30   110.58  3.000
 XWG  H321  C32  C30   111.64  3.000
 XWG  H322  C32  C33   113.56  3.000
 XWG  H321  C32  C33   110.95  3.000
 XWG  C30   C32  C33   102.06  3.000
 XWG  H302  C30  H301  108.68  3.000
 XWG  H302  C30  C32   115.10  3.000
 XWG  H301  C30  C32   110.27  3.000
 XWG  H302  C30  N29   109.22  3.000
 XWG  H301  C30  N29   107.76  3.000
 XWG  C32   C30  N29   105.56  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
 XWG  CONST_01  C17  C20  S1   C25   180.00   0.0  0
 XWG  CONST_02  C22  C20  S1   C25     0.00   0.0  0
 XWG  CONST_03  C20  C22  C24  C25     0.00   0.0  0
 XWG  CONST_04  S1   C20  C22  C24     0.00   0.0  0
 XWG  CONST_05  C17  C20  C22  C24   180.00   0.0  0
 XWG  CONST_06  C20  S1   C25  C24     0.00   0.0  0
 XWG  CONST_07  O10  C17  C20  C22     0.00   0.0  0
 XWG  CONST_08  C16  C17  C20  C22   180.00   0.0  0
 XWG  CONST_09  S1   C25  C24  C22     0.00   0.0  0
 XWG  CONST_10  O10  C17  C20  S1    180.00   0.0  0
 XWG  CONST_11  C16  C17  C20  S1      0.00   0.0  0
 XWG  CONST_12  N9   O10  C17  C20   180.00   0.0  0
 XWG  CONST_13  C4   C16  C17  C20   180.00   0.0  0
 XWG  CONST_14  C4   N9   O10  C17     0.00   0.0  0
 XWG  CONST_15  N9   C4   C16  C17     0.00   0.0  0
 XWG  CONST_16  O10  N9   C4   C16     0.00   0.0  0
 XWG  CONST_17  N9   O10  C17  C16     0.00   0.0  0
 XWG  CONST_18  C4   C16  C17  O10     0.00   0.0  0
 XWG  CONST_19  C1   C4   C16  C17   180.00   0.0  0
 XWG  CONST_20  C1   C4   N9   O10   180.00   0.0  0
 XWG  CONST_21  C11  N12  C6   C2      0.00   0.0  0
 XWG  CONST_22  C20  S1   C25  CL1   180.00   0.0  0
 XWG  CONST_23  C22  C24  C25  CL1   180.00   0.0  0
 XWG  CONST_24  C19  N12  C6   C2    180.00   0.0  0
 XWG  CONST_25  C11  N12  C6   O13   180.00   0.0  0
 XWG  CONST_26  H22  C22  C24  C25   180.00   0.0  0
 XWG  CONST_27  H24  C24  C25  S1    180.00   0.0  0
 XWG  CONST_28  H16  C16  C17  C20     0.00   0.0  0
 XWG  CONST_29  C19  N12  C6   O13     0.00   0.0  0
 XWG  Var_01    C15  C8   N3   C1     80.96  30.0  1
 XWG  Var_02    C14  C15  C8   N3     16.99  30.0  1
 XWG  Var_03    C8   C15  C14  C7      6.14  30.0  1
 XWG  Var_04    C6   N12  C11  C5      4.09  30.0  1
 XWG  Var_05    C33  C32  C30  N29    36.17  30.0  1
 XWG  Var_06    C32  C33  C31  N29    36.63  30.0  1
 XWG  Var_07    C30  C32  C33  C31   -44.61  30.0  1
 XWG  Var_08    C21  C19  N12  C6     84.83  30.0  3
 XWG  Var_09    C23  C21  C19  N12  -173.68  30.0  3
 XWG  Var_10    N29  C23  C21  C19   174.48  30.0  3
 XWG  Var_11    O36  C35  C34  N29    60.84  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
 XWG  chir_01  C1   C2   N3   C4   negativ
 XWG  chir_02  C7   N3   C5   C14  positiv
 XWG  chir_03  C5   C11  C7   C2   negativ
 XWG  chir_04  C2   C1   C5   C6   positiv
 XWG  chir_05  N29  C30  C31  C34  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
 XWG  plan-1  CL1  0.020
 XWG  plan-1  C25  0.020
 XWG  plan-1  C24  0.020
 XWG  plan-1  C22  0.020
 XWG  plan-1  S1   0.020
 XWG  plan-1  C20  0.020
 XWG  plan-1  C17  0.020
 XWG  plan-1  H24  0.020
 XWG  plan-1  H22  0.020
 XWG  plan-2  C20  0.020
 XWG  plan-2  C17  0.020
 XWG  plan-2  C16  0.020
 XWG  plan-2  O10  0.020
 XWG  plan-2  N9   0.020
 XWG  plan-2  C4   0.020
 XWG  plan-2  C1   0.020
 XWG  plan-2  H16  0.020
 XWG  plan-3  C5   0.020
 XWG  plan-3  C11  0.020
 XWG  plan-3  O18  0.020
 XWG  plan-3  N12  0.020
 XWG  plan-4  C2   0.020
 XWG  plan-4  C6   0.020
 XWG  plan-4  O13  0.020
 XWG  plan-4  C11  0.020
 XWG  plan-4  N12  0.020
 XWG  plan-4  C19  0.020

