# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:32:36 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
#
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
 H5S  H5S  (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one  ligand  69  39  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H5S
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
 H5S  C1    C  CR15  0  -0.110   3.7929  -1.3453  -0.1605
 H5S  C3    C  CR5   0   0.539   2.3526   0.1033   1.0011
 H5S  C4    C  CR5   0  -0.319   1.5480  -0.5967  -0.0104
 H5S  C5    C  CR5   0   0.412   2.4219  -1.3522  -0.7599
 H5S  C7    C  CR6   0   0.108   5.3992   1.2044   0.1779
 H5S  C8    C  CR16  0  -0.325   4.6745   2.1265  -0.5760
 H5S  C9    C  CR6   0  -0.074   5.2299   2.7954  -1.6595
 H5S  C10   C  CR6   0   0.507   6.5553   2.5039  -1.9592
 H5S  O13   O  OH1   0  -0.538   2.1628  -2.0355  -1.8220
 H5S  N2    N  NR5   0  -0.499   3.6370  -0.3572   0.8920
 H5S  C11   C  CR16  0  -0.391   7.3107   1.6059  -1.2377
 H5S  C12   C  CR16  0  -0.307   6.7203   0.9511  -0.1639
 H5S  O14   O  O     0  -0.469   2.0005   0.9816   1.7682
 H5S  C15   C  CR5   0   0.499   0.1577  -0.5408  -0.3323
 H5S  S16   S  S     0   1.414  -1.8328  -1.0481  -1.7145
 H5S  N17   N  N     0  -0.765  -0.2007  -1.1362  -1.4415
 H5S  C18   C  CR56  0  -0.274  -2.1598  -0.1315  -0.2401
 H5S  C19   C  CR56  0   0.133  -0.9611   0.0615   0.4330
 H5S  C20   C  CR16  0  -0.358  -0.9881   0.7175   1.6546
 H5S  C21   C  CR16  0  -0.263  -2.2109   1.1587   2.1376
 H5S  O22   O  OS    0  -0.633  -2.0913  -0.2542  -2.9014
 H5S  O23   O  OS    0  -0.630  -2.4113  -2.3781  -1.6472
 H5S  C24   C  CT    0  -0.081   4.2371  -2.7628   0.3283
 H5S  C25   C  CH3   0  -0.647   4.5687  -3.6390  -0.8830
 H5S  C26   C  CH3   0  -0.668   5.4999  -2.6375   1.1822
 H5S  C27   C  CH3   0  -0.663   3.1432  -3.4198   1.1677
 H5S  F28   F  F     0  -0.312   7.1227   3.1316  -3.0047
 H5S  C29   C  CH3   0  -0.716   4.4473   3.7788  -2.4758
 H5S  C30   C  CR66  0   0.091  -3.3875   0.3000   0.2156
 H5S  C31   C  CR66  0   0.061  -3.4035   0.9720   1.4423
 H5S  C32   C  C     0  -0.485  -4.6995   1.4664   2.0128
 H5S  C33   C  C     0  -0.341  -5.7863   1.5549   0.9596
 H5S  N34   N  NR6   0  -0.596  -5.8134   0.2924   0.2205
 H5S  C35   C  C     0  -0.354  -4.6325   0.0906  -0.6038
 H5S  S36   S  S     0   1.352  -7.2655  -0.1793  -0.4274
 H5S  O37   O  OS    0  -0.662  -7.0319  -1.4403  -1.1133
 H5S  O38   O  OS    0  -0.657  -8.2460  -0.1242   0.6437
 H5S  C39   C  CH3   0  -0.804  -7.6955   1.0488  -1.6394
 H5S  H1    H  HCR5  0   0.305   4.5173  -0.9909  -0.9053
 H5S  H6    H  HCH2  0   0.274   5.4891  -0.1247   1.8489
 H5S  H6A   H  HCH2  0   0.289   4.3501   1.1814   2.0551
 H5S  H8    H  HCR6  0   0.257   3.6451   2.3445  -0.3133
 H5S  HO13  H  HOH1  0   0.512   1.1923  -1.9164  -2.0293
 H5S  H11   H  HCR6  0   0.279   8.3401   1.4141  -1.5105
 H5S  H12   H  HCR6  0   0.264   7.3039   0.2391   0.4063
 H5S  H20   H  HCR6  0   0.295  -0.0851   0.8898   2.2170
 H5S  H21   H  HCR6  0   0.275  -2.2395   1.6762   3.0885
 H5S  H25   H  HCH3  0   0.231   5.3008  -3.1593  -1.5365
 H5S  H25A  H  HCH3  0   0.235   5.0029  -4.5798  -0.5412
 H5S  H25B  H  HCH3  0   0.243   3.6937  -3.8886  -1.4801
 H5S  H26   H  HCH3  0   0.240   5.3019  -2.1533   2.1381
 H5S  H26A  H  HCH3  0   0.249   5.8855  -3.6336   1.4042
 H5S  H26B  H  HCH3  0   0.233   6.2906  -2.0869   0.6686
 H5S  H27   H  HCH3  0   0.235   2.2381  -3.6256   0.5936
 H5S  H27A  H  HCH3  0   0.245   3.5010  -4.3757   1.5539
 H5S  H27B  H  HCH3  0   0.237   2.8686  -2.8063   2.0277
 H5S  H29   H  HCH3  0   0.251   4.9588   4.7381  -2.5580
 H5S  H29A  H  HCH3  0   0.254   4.2833   3.4120  -3.4902
 H5S  H29B  H  HCH3  0   0.250   3.4720   3.9584  -2.0278
 H5S  H32   H  H     0   0.280  -5.0194   0.7911   2.8110
 H5S  H32A  H  H     0   0.276  -4.5565   2.4471   2.4697
 H5S  H33   H  H     0   0.289  -6.7460   1.7258   1.4419
 H5S  H33A  H  H     0   0.259  -5.5975   2.3933   0.2788
 H5S  H35   H  H     0   0.277  -4.6068   0.7839  -1.4562
 H5S  H35A  H  H     0   0.289  -4.6444  -0.9228  -1.0018
 H5S  H39   H  HCH3  0   0.295  -6.9322   1.0841  -2.4140
 H5S  H39A  H  HCH3  0   0.316  -8.6506   0.7645  -2.0781
 H5S  H39B  H  HCH3  0   0.294  -7.7892   2.0207  -1.1595
 H5S  C6    C  CH2   0  -0.404   4.7481   0.4760   1.3269

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
 H5S  C1   C5    single    1.496  0.020  1.496
 H5S  C1   N2    single    1.452  0.020  1.452
 H5S  C1   C24   single    1.564  0.020  1.564
 H5S  C3   C4    single    1.470  0.020  1.470
 H5S  C3   N2    single    1.369  0.020  1.369
 H5S  C3   O14   double    1.218  0.020  1.218
 H5S  C4   C5    double    1.377  0.020  1.377
 H5S  C4   C15   single    1.428  0.020  1.428
 H5S  C5   O13   single    1.289  0.020  1.289
 H5S  C6   C7    single    1.508  0.020  1.508
 H5S  C6   N2    single    1.455  0.020  1.455
 H5S  C7   C8    aromatic  1.394  0.020  1.394
 H5S  C7   C12   aromatic  1.388  0.020  1.388
 H5S  C8   C9    aromatic  1.389  0.020  1.389
 H5S  C9   C10   aromatic  1.390  0.020  1.390
 H5S  C9   C29   single    1.499  0.020  1.499
 H5S  C10  C11   aromatic  1.378  0.020  1.378
 H5S  C10  F28   single    1.345  0.020  1.345
 H5S  C11  C12   aromatic  1.389  0.020  1.389
 H5S  C15  N17   double    1.309  0.020  1.309
 H5S  C15  C19   single    1.483  0.020  1.483
 H5S  S16  N17   single    1.657  0.020  1.657
 H5S  S16  C18   single    1.767  0.020  1.767
 H5S  S16  O22   double    1.451  0.020  1.451
 H5S  S16  O23   double    1.452  0.020  1.452
 H5S  C18  C19   aromatic  1.388  0.020  1.388
 H5S  C18  C30   aromatic  1.379  0.020  1.379
 H5S  C19  C20   aromatic  1.387  0.020  1.387
 H5S  C20  C21   aromatic  1.387  0.020  1.387
 H5S  C21  C31   aromatic  1.393  0.020  1.393
 H5S  C24  C25   single    1.531  0.020  1.531
 H5S  C24  C26   single    1.530  0.020  1.530
 H5S  C24  C27   single    1.527  0.020  1.527
 H5S  C30  C31   aromatic  1.399  0.020  1.399
 H5S  C30  C35   single    1.505  0.020  1.505
 H5S  C31  C32   single    1.500  0.020  1.500
 H5S  C32  C33   single    1.516  0.020  1.516
 H5S  C33  N34   single    1.463  0.020  1.463
 H5S  N34  C35   single    1.454  0.020  1.454
 H5S  N34  S36   single    1.659  0.020  1.659
 H5S  S36  O37   double    1.454  0.020  1.454
 H5S  S36  O38   double    1.453  0.020  1.453
 H5S  S36  C39   single    1.778  0.020  1.778
 H5S  C1   H1    single    0.970  0.020  1.090
 H5S  C6   H6    single    0.970  0.020  1.090
 H5S  C6   H6A   single    0.970  0.020  1.090
 H5S  C8   H8    single    0.930  0.020  1.080
 H5S  O13  HO13  single    0.850  0.020  0.980
 H5S  C11  H11   single    0.930  0.020  1.080
 H5S  C12  H12   single    0.930  0.020  1.080
 H5S  C20  H20   single    0.930  0.020  1.080
 H5S  C21  H21   single    0.930  0.020  1.080
 H5S  C25  H25   single    0.970  0.020  1.090
 H5S  C25  H25A  single    0.970  0.020  1.090
 H5S  C25  H25B  single    0.970  0.020  1.090
 H5S  C26  H26   single    0.970  0.020  1.090
 H5S  C26  H26A  single    0.970  0.020  1.090
 H5S  C26  H26B  single    0.970  0.020  1.090
 H5S  C27  H27   single    0.970  0.020  1.090
 H5S  C27  H27A  single    0.970  0.020  1.090
 H5S  C27  H27B  single    0.970  0.020  1.090
 H5S  C29  H29   single    0.970  0.020  1.090
 H5S  C29  H29A  single    0.970  0.020  1.090
 H5S  C29  H29B  single    0.970  0.020  1.090
 H5S  C32  H32   single    0.970  0.020  1.090
 H5S  C32  H32A  single    0.970  0.020  1.090
 H5S  C33  H33   single    0.970  0.020  1.090
 H5S  C33  H33A  single    0.970  0.020  1.090
 H5S  C35  H35   single    0.970  0.020  1.090
 H5S  C35  H35A  single    0.970  0.020  1.090
 H5S  C39  H39   single    0.970  0.020  1.090
 H5S  C39  H39A  single    0.970  0.020  1.090
 H5S  C39  H39B  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
 H5S  H1    C1   C24   108.50  3.000
 H5S  H1    C1   N2    110.05  3.000
 H5S  C24   C1   N2    114.88  3.000
 H5S  H1    C1   C5    109.53  3.000
 H5S  C24   C1   C5    112.42  3.000
 H5S  N2    C1   C5    101.25  3.000
 H5S  O14   C3   N2    124.33  3.000
 H5S  O14   C3   C4    128.21  3.000
 H5S  N2    C3   C4    107.37  3.000
 H5S  C15   C4   C5    121.10  3.000
 H5S  C15   C4   C3    132.01  3.000
 H5S  C5    C4   C3    106.77  3.000
 H5S  O13   C5   C4    127.71  3.000
 H5S  O13   C5   C1    121.10  3.000
 H5S  C4    C5   C1    111.16  3.000
 H5S  C12   C7   C8    118.83  3.000
 H5S  C12   C7   C6    120.69  3.000
 H5S  C8    C7   C6    120.46  3.000
 H5S  H8    C8   C9    118.14  3.000
 H5S  H8    C8   C7    119.69  3.000
 H5S  C9    C8   C7    122.17  3.000
 H5S  C29   C9   C10   121.21  3.000
 H5S  C29   C9   C8    122.14  3.000
 H5S  C10   C9   C8    116.65  3.000
 H5S  F28   C10  C11   118.69  3.000
 H5S  F28   C10  C9    118.17  3.000
 H5S  C11   C10  C9    123.14  3.000
 H5S  HO13  O13  C5    107.63  3.000
 H5S  C6    N2   C3    120.00  3.000
 H5S  C6    N2   C1    121.62  3.000
 H5S  C3    N2   C1    112.80  3.000
 H5S  H11   C11  C12   121.04  3.000
 H5S  H11   C11  C10   120.34  3.000
 H5S  C12   C11  C10   118.62  3.000
 H5S  H12   C12  C11   119.19  3.000
 H5S  H12   C12  C7    120.22  3.000
 H5S  C11   C12  C7    120.59  3.000
 H5S  C19   C15  N17   114.54  3.000
 H5S  C19   C15  C4    129.34  3.000
 H5S  N17   C15  C4    116.09  3.000
 H5S  O23   S16  O22   117.91  3.000
 H5S  O23   S16  C18   111.28  3.000
 H5S  O22   S16  C18   111.45  3.000
 H5S  O23   S16  N17   109.64  3.000
 H5S  O22   S16  N17   109.83  3.000
 H5S  C18   S16  N17    94.14  3.000
 H5S  S16   N17  C15   112.65  3.000
 H5S  C30   C18  C19   124.41  3.000
 H5S  C30   C18  S16   127.08  3.000
 H5S  C19   C18  S16   108.48  3.000
 H5S  C20   C19  C18   118.43  3.000
 H5S  C20   C19  C15   131.39  3.000
 H5S  C18   C19  C15   110.16  3.000
 H5S  H20   C20  C21   120.41  3.000
 H5S  H20   C20  C19   121.26  3.000
 H5S  C21   C20  C19   118.32  3.000
 H5S  H21   C21  C31   118.66  3.000
 H5S  H21   C21  C20   118.76  3.000
 H5S  C31   C21  C20   122.58  3.000
 H5S  C27   C24  C26   108.65  3.000
 H5S  C27   C24  C25   110.10  3.000
 H5S  C26   C24  C25   108.04  3.000
 H5S  C27   C24  C1    110.99  3.000
 H5S  C26   C24  C1    109.56  3.000
 H5S  C25   C24  C1    109.44  3.000
 H5S  H25B  C25  H25A  107.11  3.000
 H5S  H25B  C25  H25   108.15  3.000
 H5S  H25A  C25  H25   107.42  3.000
 H5S  H25B  C25  C24   113.02  3.000
 H5S  H25A  C25  C24   109.37  3.000
 H5S  H25   C25  C24   111.53  3.000
 H5S  H26B  C26  H26A  107.47  3.000
 H5S  H26B  C26  H26   108.68  3.000
 H5S  H26A  C26  H26   106.94  3.000
 H5S  H26B  C26  C24   112.12  3.000
 H5S  H26A  C26  C24   109.30  3.000
 H5S  H26   C26  C24   112.09  3.000
 H5S  H27B  C27  H27A  107.22  3.000
 H5S  H27B  C27  H27   108.17  3.000
 H5S  H27A  C27  H27   107.03  3.000
 H5S  H27B  C27  C24   111.81  3.000
 H5S  H27A  C27  C24   109.66  3.000
 H5S  H27   C27  C24   112.70  3.000
 H5S  H29B  C29  H29A  107.67  3.000
 H5S  H29B  C29  H29   107.83  3.000
 H5S  H29A  C29  H29   107.23  3.000
 H5S  H29B  C29  C9    110.62  3.000
 H5S  H29A  C29  C9    111.37  3.000
 H5S  H29   C29  C9    111.93  3.000
 H5S  C35   C30  C31   122.33  3.000
 H5S  C35   C30  C18   120.87  3.000
 H5S  C31   C30  C18   116.77  3.000
 H5S  C32   C31  C30   120.12  3.000
 H5S  C32   C31  C21   120.38  3.000
 H5S  C30   C31  C21   119.49  3.000
 H5S  H32A  C32  H32   106.72  3.000
 H5S  H32A  C32  C33   109.41  3.000
 H5S  H32   C32  C33   109.48  3.000
 H5S  H32A  C32  C31   110.02  3.000
 H5S  H32   C32  C31   109.08  3.000
 H5S  C33   C32  C31   111.99  3.000
 H5S  H33A  C33  H33   107.89  3.000
 H5S  H33A  C33  N34   110.45  3.000
 H5S  H33   C33  N34   110.08  3.000
 H5S  H33A  C33  C32   110.64  3.000
 H5S  H33   C33  C32   109.49  3.000
 H5S  N34   C33  C32   108.29  3.000
 H5S  S36   N34  C35   116.75  3.000
 H5S  S36   N34  C33   117.32  3.000
 H5S  C35   N34  C33   113.02  3.000
 H5S  H35A  C35  H35   107.69  3.000
 H5S  H35A  C35  N34   109.12  3.000
 H5S  H35   C35  N34   111.78  3.000
 H5S  H35A  C35  C30   109.73  3.000
 H5S  H35   C35  C30   108.37  3.000
 H5S  N34   C35  C30   110.11  3.000
 H5S  C39   S36  O38   108.24  3.000
 H5S  C39   S36  O37   108.43  3.000
 H5S  O38   S36  O37   119.26  3.000
 H5S  C39   S36  N34   106.35  3.000
 H5S  O38   S36  N34   106.98  3.000
 H5S  O37   S36  N34   106.87  3.000
 H5S  H39B  C39  H39A  109.60  3.000
 H5S  H39B  C39  H39   110.21  3.000
 H5S  H39A  C39  H39   109.69  3.000
 H5S  H39B  C39  S36   109.70  3.000
 H5S  H39A  C39  S36   107.84  3.000
 H5S  H39   C39  S36   109.76  3.000
 H5S  H6A   C6   H6    106.61  3.000
 H5S  H6A   C6   N2    106.96  3.000
 H5S  H6    C6   N2    110.33  3.000
 H5S  H6A   C6   C7    110.75  3.000
 H5S  H6    C6   C7    109.77  3.000
 H5S  N2    C6   C7    112.24  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
 H5S  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 H5S  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 H5S  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 H5S  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 H5S  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 H5S  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 H5S  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 H5S  CONST_08  C21  C31  C30  C18     0.00   0.0  0
 H5S  CONST_09  C31  C30  C18  C19     0.00   0.0  0
 H5S  CONST_10  C31  C21  C20  C19     0.00   0.0  0
 H5S  CONST_11  C30  C18  C19  C20     0.00   0.0  0
 H5S  CONST_12  C30  C31  C21  C20     0.00   0.0  0
 H5S  CONST_13  C4   C3   N2   C1      0.00   0.0  0
 H5S  CONST_14  C9   C8   C7   C6    180.00   0.0  0
 H5S  CONST_15  C11  C12  C7   C6    180.00   0.0  0
 H5S  CONST_16  C29  C9   C8   C7    180.00   0.0  0
 H5S  CONST_17  F28  C10  C9   C8    180.00   0.0  0
 H5S  CONST_18  C29  C9   C10  C11   180.00   0.0  0
 H5S  CONST_19  F28  C10  C11  C12   180.00   0.0  0
 H5S  CONST_20  O14  C3   N2   C1    180.00   0.0  0
 H5S  CONST_22  H11  C11  C12  C7    180.00   0.0  0
 H5S  CONST_23  H12  C12  C7   C8    180.00   0.0  0
 H5S  CONST_24  H8   C8   C9   C10   180.00   0.0  0
 H5S  CONST_25  H20  C20  C19  C15     0.00   0.0  0
 H5S  CONST_26  H21  C21  C20  C19   180.00   0.0  0
 H5S  Var_01    C3   C4   C5   C1      8.34  30.0  1
 H5S  Var_02    N17  C15  C4   C3    169.14  30.0  2
 H5S  Var_03    N2   C3   C4   C5     -5.53  30.0  1
 H5S  Var_04    C7   C6   N2   C1     53.55  30.0  2
 H5S  Var_05    N2   C6   C7   C8     62.23  30.0  1
 H5S  Var_06    S36  N34  C35  C30  -168.50  30.0  1
 H5S  Var_07    H33  C33  C32  C31   168.99  30.0  1
 H5S  Var_08    O37  S36  N34  C33   179.48  30.0  3
 H5S  Var_09    H29  C29  C9   C8    126.88  30.0  2
 H5S  Var_10    H25  C25  C24  C1     53.89  30.0  3
 H5S  Var_11    H26  C26  C24  C1     69.48  30.0  3
 H5S  Var_12    H27  C27  C24  C1     64.75  30.0  3
 H5S  Var_13    H39  C39  S36  N34    60.81  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
 H5S  chir_01  C1  C5  N2  C24  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
 H5S  plan-1  C7    0.020
 H5S  plan-1  C8    0.020
 H5S  plan-1  C9    0.020
 H5S  plan-1  C10   0.020
 H5S  plan-1  C11   0.020
 H5S  plan-1  C12   0.020
 H5S  plan-1  F28   0.020
 H5S  plan-1  C29   0.020
 H5S  plan-1  H8    0.020
 H5S  plan-1  H11   0.020
 H5S  plan-1  H12   0.020
 H5S  plan-1  C6    0.020
 H5S  plan-2  C4    0.020
 H5S  plan-2  C15   0.020
 H5S  plan-2  S16   0.020
 H5S  plan-2  N17   0.020
 H5S  plan-2  C18   0.020
 H5S  plan-2  C19   0.020
 H5S  plan-2  C20   0.020
 H5S  plan-2  C21   0.020
 H5S  plan-2  O22   0.020
 H5S  plan-2  O23   0.020
 H5S  plan-2  C30   0.020
 H5S  plan-2  C31   0.020
 H5S  plan-2  C32   0.020
 H5S  plan-2  C33   0.020
 H5S  plan-2  N34   0.020
 H5S  plan-2  C35   0.020
 H5S  plan-2  H20   0.020
 H5S  plan-2  H21   0.020
 H5S  plan-2  H32   0.020
 H5S  plan-2  H32A  0.020
 H5S  plan-2  H35   0.020
 H5S  plan-2  H35A  0.020
 H5S  plan-3  C1    0.020
 H5S  plan-3  C3    0.020
 H5S  plan-3  C4    0.020
 H5S  plan-3  N2    0.020
 H5S  plan-3  O14   0.020
 H5S  plan-3  C6    0.020

