# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 07:05:12 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3
#
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
 K83  K83  3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide  ligand  71  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K83
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
 K83  C21   C  C     0   0.541  -2.5625   0.4820   0.4355
 K83  O22   O  O     0  -0.481  -2.5669   0.2942   1.6433
 K83  C22   C  CR6   0  -0.022  -3.4191   1.5427  -0.1835
 K83  C27   C  CR16  0  -0.365  -3.7243   2.6566   0.5893
 K83  C26   C  CR6   0   0.374  -4.5221   3.6714   0.0705
 K83  C25   C  CR16  0  -0.378  -5.0390   3.5544  -1.2179
 K83  C24   C  CR16  0  -0.230  -4.7470   2.4308  -1.9751
 K83  C23   C  CR16  0  -0.321  -3.9362   1.4245  -1.4720
 K83  O27   O  OH1   0  -0.630  -4.7640   4.7386   0.8551
 K83  N11   N  N     0  -0.583   2.8879  -1.6685   0.0422
 K83  C12   C  CH2   0  -0.280   3.6384  -1.8144  -1.2078
 K83  C13   C  CH1   0  -0.231   4.6141  -2.9898  -1.2276
 K83  C14   C  CH3   0  -0.663   3.9167  -4.3124  -0.9346
 K83  C15   C  CH3   0  -0.661   5.3085  -3.0225  -2.5850
 K83  C16   C  CH2   0  -0.349   1.4809  -2.0460   0.0844
 K83  C17   C  CH1   0   0.025   0.5096  -0.9810  -0.4270
 K83  O18   O  OH1   0  -0.653   0.6455  -0.7253  -1.8061
 K83  C19   C  CH1   0  -0.097  -0.9386  -1.3089  -0.0373
 K83  N20   N  NH1   0  -0.645  -1.7951  -0.2124  -0.4227
 K83  C32   C  CH2   0  -0.559  -1.4547  -2.6301  -0.6290
 K83  C33   C  CR16  0  -0.309  -3.9516  -2.5522  -0.9508
 K83  C34   C  CR16  0  -0.241  -5.2475  -2.7753  -0.5043
 K83  C35   C  CR16  0  -0.272  -5.4651  -3.3737   0.7294
 K83  C36   C  CR16  0  -0.241  -4.3793  -3.7494   1.5106
 K83  C37   C  CR16  0  -0.299  -3.0866  -3.5216   1.0604
 K83  C38   C  CR6   0   0.161  -2.8564  -2.9207  -0.1749
 K83  S8    S  S     0   1.379   3.5297  -0.7686   1.2568
 K83  O9    O  OS    0  -0.650   4.9756  -0.9059   1.1686
 K83  O10   O  OS    0  -0.654   2.8411  -1.1418   2.4837
 K83  C5    C  CR6   0  -0.217   3.1553   0.9315   0.9461
 K83  C4    C  CR16  0  -0.237   2.0713   1.5347   1.5809
 K83  C6    C  CR16  0  -0.222   3.9313   1.6596   0.0556
 K83  C3    C  CR16  0  -0.331   1.7554   2.8472   1.3036
 K83  C7    C  CR16  0  -0.373   3.6166   2.9789  -0.2287
 K83  C2    C  CR6   0   0.405   2.5211   3.5813   0.3910
 K83  O1    O  O2    0  -0.459   2.1394   4.8450   0.1815
 K83  C1    C  CH3   0  -0.442   2.8879   5.6460  -0.7164
 K83  H27   H  HCR6  0   0.266  -3.3339   2.7486   1.5950
 K83  H25   H  HCR6  0   0.277  -5.6686   4.3354  -1.6282
 K83  H24   H  HCR6  0   0.267  -5.1625   2.3384  -2.9698
 K83  H23   H  HCR6  0   0.256  -3.7437   0.5497  -2.0790
 K83  HO27  H  HOH1  0   0.476  -5.3251   5.3740   0.3965
 K83  H12   H  HCH2  0   0.250   2.9074  -1.9434  -2.0063
 K83  H12A  H  HCH2  0   0.254   4.1650  -0.8880  -1.4509
 K83  H13   H  HCH1  0   0.233   5.3699  -2.8209  -0.4577
 K83  H14   H  HCH3  0   0.234   4.6286  -5.1386  -0.9600
 K83  H14A  H  HCH3  0   0.232   3.4514  -4.3145   0.0519
 K83  H14B  H  HCH3  0   0.212   3.1407  -4.5231  -1.6755
 K83  H15   H  HCH3  0   0.228   5.8348  -2.0879  -2.7891
 K83  H15A  H  HCH3  0   0.233   6.0396  -3.8303  -2.6323
 K83  H15B  H  HCH3  0   0.216   4.5882  -3.1808  -3.3917
 K83  H16   H  HCH2  0   0.271   1.3890  -2.9632  -0.5030
 K83  H16A  H  HCH2  0   0.278   1.2126  -2.3219   1.1046
 K83  H17   H  HCH1  0   0.256   0.7487  -0.0321   0.0575
 K83  HO18  H  HOH1  0   0.450   0.4956  -1.5388  -2.2997
 K83  H19   H  HCH1  0   0.273  -0.9787  -1.3817   1.0507
 K83  HN20  H  HNH1  0   0.399  -1.7719   0.0632  -1.3921
 K83  H32   H  HCH2  0   0.252  -1.4239  -2.5913  -1.7217
 K83  H32A  H  HCH2  0   0.270  -0.7919  -3.4424  -0.3213
 K83  H33   H  HCR6  0   0.245  -3.7894  -2.0903  -1.9177
 K83  H34   H  HCR6  0   0.252  -6.0877  -2.4844  -1.1221
 K83  H35   H  HCR6  0   0.253  -6.4740  -3.5500   1.0792
 K83  H36   H  HCR6  0   0.252  -4.5406  -4.2232   2.4706
 K83  H37   H  HCR6  0   0.244  -2.2442  -3.8171   1.6762
 K83  H4    H  HCR6  0   0.290   1.4711   0.9873   2.2955
 K83  H6    H  HCR6  0   0.284   4.7968   1.2198  -0.4209
 K83  H3    H  HCR6  0   0.278   0.9152   3.3194   1.7963
 K83  H7    H  HCR6  0   0.295   4.2403   3.5195  -0.9267
 K83  H1    H  HCH3  0   0.236   3.9220   5.7665  -0.3853
 K83  H1A   H  HCH3  0   0.236   2.8824   5.2335  -1.7279
 K83  H1B   H  HCH3  0   0.266   2.4071   6.6204  -0.7315

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
 K83  C1   O1    single    1.417  0.020  1.417
 K83  O1   C2    single    1.337  0.020  1.337
 K83  C2   C3    aromatic  1.399  0.020  1.399
 K83  C2   C7    aromatic  1.395  0.020  1.395
 K83  C3   C4    aromatic  1.378  0.020  1.378
 K83  C4   C5    aromatic  1.394  0.020  1.394
 K83  C5   C6    aromatic  1.388  0.020  1.388
 K83  C5   S8    single    1.768  0.020  1.768
 K83  C6   C7    aromatic  1.386  0.020  1.386
 K83  S8   O9    double    1.455  0.020  1.455
 K83  S8   O10   double    1.456  0.020  1.456
 K83  S8   N11   single    1.642  0.020  1.642
 K83  N11  C12   single    1.465  0.020  1.465
 K83  N11  C16   single    1.457  0.020  1.457
 K83  C12  C13   single    1.528  0.020  1.528
 K83  C13  C14   single    1.524  0.020  1.524
 K83  C13  C15   single    1.525  0.020  1.525
 K83  C16  C17   single    1.529  0.020  1.529
 K83  C17  O18   single    1.409  0.020  1.409
 K83  C17  C19   single    1.535  0.020  1.535
 K83  C19  N20   single    1.444  0.020  1.444
 K83  C19  C32   single    1.537  0.020  1.537
 K83  N20  C21   single    1.344  0.020  1.344
 K83  C21  C22   single    1.497  0.020  1.497
 K83  C21  O22   double    1.222  0.020  1.222
 K83  C22  C23   aromatic  1.393  0.020  1.393
 K83  C22  C27   aromatic  1.390  0.020  1.390
 K83  C23  C24   aromatic  1.387  0.020  1.387
 K83  C24  C25   aromatic  1.386  0.020  1.386
 K83  C25  C26   aromatic  1.393  0.020  1.393
 K83  C26  C27   aromatic  1.391  0.020  1.391
 K83  C26  O27   single    1.346  0.020  1.346
 K83  C32  C38   single    1.502  0.020  1.502
 K83  C33  C34   aromatic  1.389  0.020  1.389
 K83  C33  C38   aromatic  1.392  0.020  1.392
 K83  C34  C35   aromatic  1.388  0.020  1.388
 K83  C35  C36   aromatic  1.389  0.020  1.389
 K83  C36  C37   aromatic  1.388  0.020  1.388
 K83  C37  C38   aromatic  1.393  0.020  1.393
 K83  C1   H1    single    0.970  0.020  1.090
 K83  C1   H1A   single    0.970  0.020  1.090
 K83  C1   H1B   single    0.970  0.020  1.090
 K83  C3   H3    single    0.930  0.020  1.080
 K83  C4   H4    single    0.930  0.020  1.080
 K83  C6   H6    single    0.930  0.020  1.080
 K83  C7   H7    single    0.930  0.020  1.080
 K83  C12  H12   single    0.970  0.020  1.090
 K83  C12  H12A  single    0.970  0.020  1.090
 K83  C13  H13   single    0.970  0.020  1.090
 K83  C14  H14   single    0.970  0.020  1.090
 K83  C14  H14A  single    0.970  0.020  1.090
 K83  C14  H14B  single    0.970  0.020  1.090
 K83  C15  H15   single    0.970  0.020  1.090
 K83  C15  H15A  single    0.970  0.020  1.090
 K83  C15  H15B  single    0.970  0.020  1.090
 K83  C16  H16   single    0.970  0.020  1.090
 K83  C16  H16A  single    0.970  0.020  1.090
 K83  C17  H17   single    0.970  0.020  1.090
 K83  O18  HO18  single    0.850  0.020  0.980
 K83  C19  H19   single    0.970  0.020  1.090
 K83  N20  HN20  single    0.860  0.020  1.020
 K83  C23  H23   single    0.930  0.020  1.080
 K83  C24  H24   single    0.930  0.020  1.080
 K83  C25  H25   single    0.930  0.020  1.080
 K83  C27  H27   single    0.930  0.020  1.080
 K83  O27  HO27  single    0.850  0.020  0.980
 K83  C32  H32   single    0.970  0.020  1.090
 K83  C32  H32A  single    0.970  0.020  1.090
 K83  C33  H33   single    0.930  0.020  1.080
 K83  C34  H34   single    0.930  0.020  1.080
 K83  C35  H35   single    0.930  0.020  1.080
 K83  C36  H36   single    0.930  0.020  1.080
 K83  C37  H37   single    0.930  0.020  1.080

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
 K83  N20   C21  C22   115.37  3.000
 K83  C22   C21  O22   121.02  3.000
 K83  N20   C21  O22   123.61  3.000
 K83  C23   C22  C27   120.05  3.000
 K83  C27   C22  C21   117.62  3.000
 K83  C23   C22  C21   122.31  3.000
 K83  H27   C27  C26   119.42  3.000
 K83  H27   C27  C22   120.36  3.000
 K83  C26   C27  C22   120.21  3.000
 K83  O27   C26  C25   122.60  3.000
 K83  O27   C26  C27   117.64  3.000
 K83  C25   C26  C27   119.76  3.000
 K83  H25   C25  C24   119.99  3.000
 K83  H25   C25  C26   120.33  3.000
 K83  C24   C25  C26   119.68  3.000
 K83  H24   C24  C23   119.74  3.000
 K83  H24   C24  C25   119.38  3.000
 K83  C23   C24  C25   120.88  3.000
 K83  H23   C23  C24   119.15  3.000
 K83  H23   C23  C22   121.42  3.000
 K83  C24   C23  C22   119.40  3.000
 K83  HO27  O27  C26   110.48  3.000
 K83  S8    N11  C16   119.85  3.000
 K83  C16   N11  C12   119.56  3.000
 K83  S8    N11  C12   119.04  3.000
 K83  H12A  C12  H12   105.10  3.000
 K83  H12A  C12  C13   109.97  3.000
 K83  H12   C12  C13   109.13  3.000
 K83  H12A  C12  N11   110.61  3.000
 K83  H12   C12  N11   107.05  3.000
 K83  C13   C12  N11   114.51  3.000
 K83  H13   C13  C15   108.41  3.000
 K83  H13   C13  C14   108.39  3.000
 K83  C15   C13  C14   111.16  3.000
 K83  H13   C13  C12   108.30  3.000
 K83  C15   C13  C12   108.59  3.000
 K83  C14   C13  C12   111.90  3.000
 K83  H14B  C14  H14A  108.05  3.000
 K83  H14B  C14  H14   107.54  3.000
 K83  H14A  C14  H14   107.34  3.000
 K83  H14B  C14  C13   111.21  3.000
 K83  H14A  C14  C13   111.77  3.000
 K83  H14   C14  C13   110.74  3.000
 K83  H15B  C15  H15A  107.61  3.000
 K83  H15B  C15  H15   107.68  3.000
 K83  H15A  C15  H15   107.63  3.000
 K83  H15B  C15  C13   111.10  3.000
 K83  H15A  C15  C13   111.08  3.000
 K83  H15   C15  C13   111.56  3.000
 K83  H16A  C16  H16   105.66  3.000
 K83  H16A  C16  C17   109.43  3.000
 K83  H16   C16  C17   110.56  3.000
 K83  H16A  C16  N11   109.28  3.000
 K83  H16   C16  N11   106.44  3.000
 K83  C17   C16  N11   115.03  3.000
 K83  H17   C17  C19   106.23  3.000
 K83  H17   C17  O18   104.80  3.000
 K83  C19   C17  O18   112.22  3.000
 K83  H17   C17  C16   108.53  3.000
 K83  C19   C17  C16   111.44  3.000
 K83  O18   C17  C16   113.10  3.000
 K83  HO18  O18  C17   109.47  3.000
 K83  H19   C19  C32   108.31  3.000
 K83  H19   C19  N20   107.16  3.000
 K83  C32   C19  N20   110.54  3.000
 K83  H19   C19  C17   107.58  3.000
 K83  C32   C19  C17   113.74  3.000
 K83  N20   C19  C17   109.25  3.000
 K83  HN20  N20  C19   116.79  3.000
 K83  HN20  N20  C21   119.07  3.000
 K83  C19   N20  C21   124.09  3.000
 K83  H32A  C32  H32   106.89  3.000
 K83  H32A  C32  C38   109.70  3.000
 K83  H32   C32  C38   109.59  3.000
 K83  H32A  C32  C19   109.09  3.000
 K83  H32   C32  C19   110.16  3.000
 K83  C38   C32  C19   111.31  3.000
 K83  H33   C33  C38   119.50  3.000
 K83  H33   C33  C34   119.67  3.000
 K83  C38   C33  C34   120.83  3.000
 K83  H34   C34  C35   120.09  3.000
 K83  H34   C34  C33   119.83  3.000
 K83  C35   C34  C33   120.08  3.000
 K83  H35   C35  C36   120.19  3.000
 K83  H35   C35  C34   120.23  3.000
 K83  C36   C35  C34   119.59  3.000
 K83  H36   C36  C37   119.89  3.000
 K83  H36   C36  C35   120.03  3.000
 K83  C37   C36  C35   120.08  3.000
 K83  H37   C37  C38   119.52  3.000
 K83  H37   C37  C36   119.65  3.000
 K83  C38   C37  C36   120.83  3.000
 K83  C37   C38  C33   118.59  3.000
 K83  C37   C38  C32   120.39  3.000
 K83  C33   C38  C32   120.97  3.000
 K83  C5    S8   O10   107.12  3.000
 K83  O10   S8   O9    119.80  3.000
 K83  C5    S8   O9    106.88  3.000
 K83  O10   S8   N11   107.34  3.000
 K83  O9    S8   N11   106.96  3.000
 K83  C5    S8   N11   108.31  3.000
 K83  C6    C5   C4    120.02  3.000
 K83  C6    C5   S8    119.92  3.000
 K83  C4    C5   S8    120.05  3.000
 K83  H4    C4   C3    119.18  3.000
 K83  H4    C4   C5    120.89  3.000
 K83  C3    C4   C5    119.92  3.000
 K83  H6    C6   C7    118.59  3.000
 K83  H6    C6   C5    121.13  3.000
 K83  C7    C6   C5    120.28  3.000
 K83  H3    C3   C2    119.52  3.000
 K83  H3    C3   C4    120.12  3.000
 K83  C2    C3   C4    120.36  3.000
 K83  H7    C7   C2    121.59  3.000
 K83  H7    C7   C6    118.53  3.000
 K83  C2    C7   C6    119.88  3.000
 K83  O1    C2   C7    124.25  3.000
 K83  C7    C2   C3    119.52  3.000
 K83  O1    C2   C3    116.23  3.000
 K83  C1    O1   C2    118.88  3.000
 K83  H1B   C1   H1A   108.88  3.000
 K83  H1B   C1   H1    108.91  3.000
 K83  H1A   C1   H1    109.09  3.000
 K83  H1B   C1   O1    106.38  3.000
 K83  H1A   C1   O1    111.75  3.000
 K83  H1    C1   O1    111.73  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
 K83  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 K83  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 K83  CONST_03  C24   C23  C22  C27     0.00   0.0  0
 K83  CONST_04  C24   C25  C26  C27     0.00   0.0  0
 K83  CONST_05  C23   C24  C25  C26     0.00   0.0  0
 K83  CONST_06  C23   C22  C27  C26     0.00   0.0  0
 K83  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 K83  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 K83  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 K83  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 K83  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 K83  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 K83  CONST_13  C2    C3   C4   C5      0.00   0.0  0
 K83  CONST_14  C2    C7   C6   C5      0.00   0.0  0
 K83  CONST_15  C7    C2   C3   C4      0.00   0.0  0
 K83  CONST_16  C7    C6   C5   C4      0.00   0.0  0
 K83  CONST_17  C3    C4   C5   C6      0.00   0.0  0
 K83  CONST_18  C3    C2   C7   C6      0.00   0.0  0
 K83  CONST_19  C24   C23  C22  C21   180.00   0.0  0
 K83  CONST_20  C26   C27  C22  C21   180.00   0.0  0
 K83  CONST_21  O27   C26  C27  C22   180.00   0.0  0
 K83  CONST_22  O27   C26  C25  C24   180.00   0.0  0
 K83  CONST_23  C34   C33  C38  C32   180.00   0.0  0
 K83  CONST_24  C36   C37  C38  C32   180.00   0.0  0
 K83  CONST_25  C3    C4   C5   S8    180.00   0.0  0
 K83  CONST_26  C7    C6   C5   S8    180.00   0.0  0
 K83  CONST_27  O1    C2   C3   C4    180.00   0.0  0
 K83  CONST_28  O1    C2   C7   C6    180.00   0.0  0
 K83  CONST_29  H24   C24  C23  C22   180.00   0.0  0
 K83  CONST_30  H23   C23  C22  C27   180.00   0.0  0
 K83  CONST_31  H25   C25  C26  C27   180.00   0.0  0
 K83  CONST_32  H27   C27  C26  C25   180.00   0.0  0
 K83  CONST_33  H35   C35  C34  C33   180.00   0.0  0
 K83  CONST_34  H37   C37  C38  C33   180.00   0.0  0
 K83  CONST_35  H36   C36  C35  C34   180.00   0.0  0
 K83  CONST_36  H33   C33  C34  C35   180.00   0.0  0
 K83  CONST_37  H34   C34  C35  C36   180.00   0.0  0
 K83  CONST_38  H3    C3   C4   C5    180.00   0.0  0
 K83  CONST_39  H7    C7   C6   C5    180.00   0.0  0
 K83  CONST_40  H6    C6   C5   C4    180.00   0.0  0
 K83  CONST_41  H4    C4   C5   C6    180.00   0.0  0
 K83  CONST_42  C19   N20  C21  C22   180.00   0.0  0
 K83  CONST_43  HN20  N20  C21  C22     0.00   0.0  0
 K83  CONST_44  C19   N20  C21  O22     0.00   0.0  0
 K83  Var_01    C23   C22  C21  O22  -149.47  30.0  2
 K83  Var_02    C4    C5   S8   N11    97.89  30.0  2
 K83  Var_03    C33   C38  C32  C19    94.61  30.0  2
 K83  Var_04    C5    S8   N11  C12    83.21  30.0  2
 K83  Var_05    H1    C1   O1   C2    -61.16  30.0  3
 K83  Var_06    C14   C13  C12  N11    56.44  30.0  3
 K83  Var_07    C17   C16  N11  C12   -82.76  30.0  3
 K83  Var_08    S8    N11  C12  C13    88.58  30.0  3
 K83  Var_09    H14   C14  C13  C12   179.62  30.0  3
 K83  Var_10    H15   C15  C13  C12    58.13  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
 K83  chir_01  C17  C16  O18  C19  negativ
 K83  chir_02  C19  N20  C32  C17  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
 K83  plan-1  C21   0.020
 K83  plan-1  C22   0.020
 K83  plan-1  C27   0.020
 K83  plan-1  C26   0.020
 K83  plan-1  C25   0.020
 K83  plan-1  C24   0.020
 K83  plan-1  C23   0.020
 K83  plan-1  O27   0.020
 K83  plan-1  H27   0.020
 K83  plan-1  H25   0.020
 K83  plan-1  H24   0.020
 K83  plan-1  H23   0.020
 K83  plan-2  C32   0.020
 K83  plan-2  C33   0.020
 K83  plan-2  C34   0.020
 K83  plan-2  C35   0.020
 K83  plan-2  C36   0.020
 K83  plan-2  C37   0.020
 K83  plan-2  C38   0.020
 K83  plan-2  H33   0.020
 K83  plan-2  H34   0.020
 K83  plan-2  H35   0.020
 K83  plan-2  H36   0.020
 K83  plan-2  H37   0.020
 K83  plan-3  S8    0.020
 K83  plan-3  C5    0.020
 K83  plan-3  C4    0.020
 K83  plan-3  C6    0.020
 K83  plan-3  C3    0.020
 K83  plan-3  C7    0.020
 K83  plan-3  C2    0.020
 K83  plan-3  O1    0.020
 K83  plan-3  H4    0.020
 K83  plan-3  H6    0.020
 K83  plan-3  H3    0.020
 K83  plan-3  H7    0.020
 K83  plan-4  C21   0.020
 K83  plan-4  O22   0.020
 K83  plan-4  C22   0.020
 K83  plan-4  C19   0.020
 K83  plan-4  N20   0.020
 K83  plan-4  HN20  0.020

