# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 10:13:16 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1
#
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
 23K  23K  1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea  ligand  74  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_23K
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
 23K  C1   C  CR16  0  -0.427   3.8249   3.5296   1.5039
 23K  C2   C  CR6   0   0.573   4.2406   3.6404   0.1920
 23K  C3   C  CR16  0  -0.494   4.2099   2.5757  -0.6844
 23K  C4   C  CR6   0   0.247   3.7467   1.3277  -0.2713
 23K  C5   C  CR6   0  -0.263   3.3239   1.2139   1.0570
 23K  C6   C  CR16  0  -0.217   3.3628   2.2987   1.9291
 23K  F7   F  F     0  -0.306   4.6883   4.8215  -0.2474
 23K  C8   C  CH2   0  -0.543   3.7098   0.2213  -1.2926
 23K  S9   S  S     0   1.372   2.7599  -0.3070   1.7834
 23K  N10  N  N     0  -0.609   2.1481  -1.1886   0.5528
 23K  O11  O  OS    0  -0.652   3.9259  -0.9788   2.3418
 23K  O12  O  OS    0  -0.648   1.6663   0.0300   2.6857
 23K  C13  C  CH2   0  -0.329   0.7255  -1.5197   0.5445
 23K  C14  C  CH2   0  -0.257   3.0791  -1.9698  -0.2603
 23K  C15  C  CH1   0  -0.263   4.2377  -1.1446  -0.8254
 23K  C16  C  CH1   0  -0.241   4.9310  -1.9012  -1.9752
 23K  C17  C  CH1   0   0.035  -0.1300  -0.4554  -0.1326
 23K  C18  C  CH1   0  -0.085  -1.6287  -0.7171   0.0726
 23K  O19  O  OH1   0  -0.655   0.2004  -0.2899  -1.4943
 23K  N20  N  NH1   0  -0.683  -2.3867   0.3581  -0.5160
 23K  C21  C  CH2   0  -0.564  -2.0814  -2.0828  -0.4764
 23K  C22  C  CR6   0   0.163  -3.5580  -2.3059  -0.3131
 23K  C23  C  CR16  0  -0.315  -4.4458  -2.0201  -1.3467
 23K  C24  C  CR16  0  -0.233  -5.8119  -2.2081  -1.1859
 23K  C25  C  CR16  0  -0.269  -6.3125  -2.6822   0.0183
 23K  C26  C  CR16  0  -0.240  -5.4370  -2.9672   1.0584
 23K  C27  C  CR16  0  -0.296  -4.0727  -2.7786   0.8915
 23K  C28  C  C     0   0.759  -3.4541   0.9383   0.1184
 23K  N29  N  NH1   0  -0.695  -4.2456   1.6761  -0.7006
 23K  O30  O  O     0  -0.536  -3.6305   0.8339   1.3264
 23K  C31  C  CT    0   0.104  -5.5148   2.3013  -0.3218
 23K  C32  C  CH3   0  -0.678  -6.0838   2.8983  -1.6090
 23K  C33  C  CH3   0  -0.640  -6.5070   1.2746   0.2291
 23K  C34  C  CH3   0  -0.655   6.2403  -1.2234  -2.3751
 23K  C35  C  CH3   0  -0.669   5.2207  -3.3602  -1.6237
 23K  C36  C  CH3   0  -0.638  -5.2926   3.4266   0.6898
 23K  H1   H  HCR6  0   0.293   3.8560   4.3754   2.1765
 23K  H2   H  HCR6  0   0.284   4.5459   2.7142  -1.7045
 23K  H3   H  HCR6  0   0.289   3.0276   2.1953   2.9522
 23K  H4   H  HCH2  0   0.282   2.6803   0.1083  -1.6453
 23K  H5   H  HCH2  0   0.269   4.2792   0.5645  -2.1555
 23K  H6   H  HCH2  0   0.271   0.6395  -2.4761   0.0243
 23K  H7   H  HCH2  0   0.273   0.3569  -1.7016   1.5545
 23K  H8   H  HCH2  0   0.265   3.4424  -2.8365   0.2953
 23K  H9   H  HCH2  0   0.258   2.4906  -2.3429  -1.1003
 23K  H10  H  HCH1  0   0.248   4.9913  -0.9959  -0.0441
 23K  H11  H  HCH1  0   0.224   4.2519  -1.8857  -2.8371
 23K  H12  H  HCH1  0   0.248   0.0852   0.5089   0.3362
 23K  H13  H  HCH1  0   0.265  -1.8163  -0.6960   1.1477
 23K  H14  H  HOH1  0   0.448   0.1546  -1.1403  -1.9439
 23K  H15  H  HNH1  0   0.377  -2.3264   0.4363  -1.5195
 23K  H16  H  HCH2  0   0.243  -1.8214  -2.1632  -1.5369
 23K  H17  H  HCH2  0   0.263  -1.5363  -2.8782   0.0372
 23K  H18  H  HCR6  0   0.241  -4.0662  -1.6511  -2.2925
 23K  H19  H  HCR6  0   0.250  -6.4858  -1.9838  -2.0030
 23K  H20  H  HCR6  0   0.249  -7.3771  -2.8306   0.1462
 23K  H21  H  HCR6  0   0.249  -5.8175  -3.3412   2.0004
 23K  H22  H  HCR6  0   0.240  -3.3971  -3.0048   1.7088
 23K  H23  H  HNH1  0   0.383  -4.0888   1.5839  -1.6913
 23K  H24  H  HCH3  0   0.232  -6.2455   2.1268  -2.3652
 23K  H25  H  HCH3  0   0.238  -7.0435   3.3752  -1.4116
 23K  H26  H  HCH3  0   0.235  -5.4139   3.6513  -2.0286
 23K  H27  H  HCH3  0   0.236  -6.1624   0.8426   1.1666
 23K  H28  H  HCH3  0   0.215  -7.4750   1.7473   0.4066
 23K  H29  H  HCH3  0   0.231  -6.6481   0.4568  -0.4782
 23K  H30  H  HCH3  0   0.220   6.9519  -1.2484  -1.5468
 23K  H31  H  HCH3  0   0.232   6.6959  -1.7420  -3.2198
 23K  H32  H  HCH3  0   0.228   6.1138  -0.1812  -2.6696
 23K  H33  H  HCH3  0   0.236   4.3165  -3.9450  -1.4565
 23K  H34  H  HCH3  0   0.235   5.7685  -3.8423  -2.4344
 23K  H35  H  HCH3  0   0.220   5.8378  -3.4286  -0.7242
 23K  H36  H  HCH3  0   0.221  -4.6071   4.1772   0.2925
 23K  H37  H  HCH3  0   0.218  -6.2408   3.9208   0.9095
 23K  H38  H  HCH3  0   0.236  -4.8858   3.0529   1.6274

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
 23K  C1   C6   aromatic  1.382  0.020  1.382
 23K  C1   C2   aromatic  1.381  0.020  1.381
 23K  C26  C27  aromatic  1.387  0.020  1.387
 23K  C26  C25  aromatic  1.389  0.020  1.389
 23K  F7   C2   single    1.337  0.020  1.337
 23K  C27  C22  aromatic  1.393  0.020  1.393
 23K  C6   C5   aromatic  1.392  0.020  1.392
 23K  C25  C24  aromatic  1.388  0.020  1.388
 23K  C22  C21  single    1.502  0.020  1.502
 23K  C22  C23  aromatic  1.392  0.020  1.392
 23K  C2   C3   aromatic  1.379  0.020  1.379
 23K  C24  C23  aromatic  1.388  0.020  1.388
 23K  C21  C18  single    1.540  0.020  1.540
 23K  O11  S9   double    1.457  0.020  1.457
 23K  C5   S9   single    1.777  0.020  1.777
 23K  C5   C4   aromatic  1.399  0.020  1.399
 23K  O19  C17  single    1.411  0.020  1.411
 23K  C3   C4   aromatic  1.394  0.020  1.394
 23K  C13  C17  single    1.524  0.020  1.524
 23K  C13  N10  single    1.461  0.020  1.461
 23K  C18  C17  single    1.535  0.020  1.535
 23K  C18  N20  single    1.441  0.020  1.441
 23K  S9   N10  single    1.633  0.020  1.633
 23K  S9   O12  double    1.457  0.020  1.457
 23K  C4   C8   single    1.506  0.020  1.506
 23K  N20  C28  single    1.371  0.020  1.371
 23K  N10  C14  single    1.462  0.020  1.462
 23K  C8   C15  single    1.537  0.020  1.537
 23K  C28  N29  single    1.357  0.020  1.357
 23K  C28  O30  double    1.225  0.020  1.225
 23K  C14  C15  single    1.531  0.020  1.531
 23K  C15  C16  single    1.541  0.020  1.541
 23K  N29  C31  single    1.465  0.020  1.465
 23K  C16  C34  single    1.528  0.020  1.528
 23K  C16  C35  single    1.529  0.020  1.529
 23K  C31  C36  single    1.529  0.020  1.529
 23K  C31  C32  single    1.529  0.020  1.529
 23K  C31  C33  single    1.530  0.020  1.530
 23K  C1   H1   single    0.930  0.020  1.080
 23K  C3   H2   single    0.930  0.020  1.080
 23K  C6   H3   single    0.930  0.020  1.080
 23K  C8   H4   single    0.970  0.020  1.090
 23K  C8   H5   single    0.970  0.020  1.090
 23K  C13  H6   single    0.970  0.020  1.090
 23K  C13  H7   single    0.970  0.020  1.090
 23K  C14  H8   single    0.970  0.020  1.090
 23K  C14  H9   single    0.970  0.020  1.090
 23K  C15  H10  single    0.970  0.020  1.090
 23K  C16  H11  single    0.970  0.020  1.090
 23K  C17  H12  single    0.970  0.020  1.090
 23K  C18  H13  single    0.970  0.020  1.090
 23K  O19  H14  single    0.850  0.020  0.980
 23K  N20  H15  single    0.890  0.020  1.040
 23K  C21  H16  single    0.970  0.020  1.090
 23K  C21  H17  single    0.970  0.020  1.090
 23K  C23  H18  single    0.930  0.020  1.080
 23K  C24  H19  single    0.930  0.020  1.080
 23K  C25  H20  single    0.930  0.020  1.080
 23K  C26  H21  single    0.930  0.020  1.080
 23K  C27  H22  single    0.930  0.020  1.080
 23K  N29  H23  single    0.860  0.020  1.020
 23K  C32  H24  single    0.970  0.020  1.090
 23K  C32  H25  single    0.970  0.020  1.090
 23K  C32  H26  single    0.970  0.020  1.090
 23K  C33  H27  single    0.970  0.020  1.090
 23K  C33  H28  single    0.970  0.020  1.090
 23K  C33  H29  single    0.970  0.020  1.090
 23K  C34  H30  single    0.970  0.020  1.090
 23K  C34  H31  single    0.970  0.020  1.090
 23K  C34  H32  single    0.970  0.020  1.090
 23K  C35  H33  single    0.970  0.020  1.090
 23K  C35  H34  single    0.970  0.020  1.090
 23K  C35  H35  single    0.970  0.020  1.090
 23K  C36  H36  single    0.970  0.020  1.090
 23K  C36  H37  single    0.970  0.020  1.090
 23K  C36  H38  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
 23K  H1   C1   C6   121.01  3.000
 23K  H1   C1   C2   121.31  3.000
 23K  C6   C1   C2   117.68  3.000
 23K  F7   C2   C3   118.71  3.000
 23K  C3   C2   C1   122.35  3.000
 23K  F7   C2   C1   118.94  3.000
 23K  H2   C3   C4   119.79  3.000
 23K  H2   C3   C2   119.53  3.000
 23K  C4   C3   C2   120.68  3.000
 23K  C8   C4   C5   125.23  3.000
 23K  C8   C4   C3   117.70  3.000
 23K  C5   C4   C3   117.05  3.000
 23K  S9   C5   C6   114.81  3.000
 23K  S9   C5   C4   123.62  3.000
 23K  C6   C5   C4   121.53  3.000
 23K  H3   C6   C5   120.62  3.000
 23K  H3   C6   C1   118.68  3.000
 23K  C5   C6   C1   120.70  3.000
 23K  H5   C8   H4   105.61  3.000
 23K  H5   C8   C15  109.94  3.000
 23K  H4   C8   C15  109.23  3.000
 23K  H5   C8   C4   107.03  3.000
 23K  H4   C8   C4   108.52  3.000
 23K  C15  C8   C4   115.99  3.000
 23K  O12  S9   O11  118.03  3.000
 23K  O12  S9   N10  108.08  3.000
 23K  O11  S9   N10  109.86  3.000
 23K  O12  S9   C5   107.06  3.000
 23K  N10  S9   C5   105.84  3.000
 23K  O11  S9   C5   107.29  3.000
 23K  C14  N10  C13  119.73  3.000
 23K  C14  N10  S9   117.97  3.000
 23K  C13  N10  S9   119.45  3.000
 23K  H7   C13  H6   105.57  3.000
 23K  H7   C13  C17  109.77  3.000
 23K  H6   C13  C17  110.84  3.000
 23K  H7   C13  N10  111.21  3.000
 23K  H6   C13  N10  106.13  3.000
 23K  C17  C13  N10  113.01  3.000
 23K  H9   C14  H8   107.45  3.000
 23K  H9   C14  C15  107.96  3.000
 23K  H8   C14  C15  111.35  3.000
 23K  H9   C14  N10  105.50  3.000
 23K  H8   C14  N10  110.67  3.000
 23K  C15  C14  N10  113.53  3.000
 23K  H10  C15  C16  106.81  3.000
 23K  H10  C15  C14  109.30  3.000
 23K  C16  C15  C14  110.57  3.000
 23K  H10  C15  C8   109.41  3.000
 23K  C16  C15  C8   111.35  3.000
 23K  C14  C15  C8   109.35  3.000
 23K  H11  C16  C35  108.14  3.000
 23K  H11  C16  C34  108.58  3.000
 23K  C35  C16  C34  108.74  3.000
 23K  H11  C16  C15  107.49  3.000
 23K  C35  C16  C15  112.48  3.000
 23K  C34  C16  C15  111.29  3.000
 23K  H12  C17  O19  105.32  3.000
 23K  H12  C17  C18  106.56  3.000
 23K  O19  C17  C18  112.19  3.000
 23K  H12  C17  C13  108.35  3.000
 23K  C18  C17  C13  111.69  3.000
 23K  O19  C17  C13  112.29  3.000
 23K  H13  C18  C21  108.53  3.000
 23K  H13  C18  N20  107.31  3.000
 23K  C21  C18  N20  111.19  3.000
 23K  H13  C18  C17  107.23  3.000
 23K  N20  C18  C17  109.37  3.000
 23K  C21  C18  C17  112.98  3.000
 23K  H14  O19  C17  109.62  3.000
 23K  H15  N20  C28  118.32  3.000
 23K  H15  N20  C18  115.65  3.000
 23K  C28  N20  C18  122.44  3.000
 23K  H17  C21  H16  106.47  3.000
 23K  H17  C21  C22  109.34  3.000
 23K  H16  C21  C22  109.13  3.000
 23K  H17  C21  C18  109.35  3.000
 23K  H16  C21  C18  109.92  3.000
 23K  C22  C21  C18  112.45  3.000
 23K  C27  C22  C23  118.43  3.000
 23K  C23  C22  C21  121.04  3.000
 23K  C27  C22  C21  120.51  3.000
 23K  H18  C23  C24  119.46  3.000
 23K  H18  C23  C22  119.63  3.000
 23K  C24  C23  C22  120.91  3.000
 23K  H19  C24  C25  120.08  3.000
 23K  H19  C24  C23  119.80  3.000
 23K  C25  C24  C23  120.12  3.000
 23K  H20  C25  C26  120.22  3.000
 23K  H20  C25  C24  120.28  3.000
 23K  C26  C25  C24  119.50  3.000
 23K  H21  C26  C27  119.82  3.000
 23K  H21  C26  C25  120.06  3.000
 23K  C27  C26  C25  120.12  3.000
 23K  H22  C27  C26  119.59  3.000
 23K  H22  C27  C22  119.50  3.000
 23K  C26  C27  C22  120.91  3.000
 23K  O30  C28  N29  123.87  3.000
 23K  O30  C28  N20  122.17  3.000
 23K  N29  C28  N20  113.90  3.000
 23K  H23  N29  C31  115.37  3.000
 23K  H23  N29  C28  116.93  3.000
 23K  C31  N29  C28  125.55  3.000
 23K  C36  C31  C33  110.47  3.000
 23K  C33  C31  C32  108.90  3.000
 23K  C36  C31  C32  108.88  3.000
 23K  C33  C31  N29  111.63  3.000
 23K  C32  C31  N29  105.75  3.000
 23K  C36  C31  N29  111.05  3.000
 23K  H26  C32  H25  107.95  3.000
 23K  H26  C32  H24  108.17  3.000
 23K  H25  C32  H24  107.71  3.000
 23K  H26  C32  C31  111.39  3.000
 23K  H25  C32  C31  110.25  3.000
 23K  H24  C32  C31  111.23  3.000
 23K  H29  C33  H28  108.39  3.000
 23K  H29  C33  H27  107.58  3.000
 23K  H28  C33  H27  108.22  3.000
 23K  H29  C33  C31  110.70  3.000
 23K  H28  C33  C31  110.05  3.000
 23K  H27  C33  C31  111.79  3.000
 23K  H32  C34  H31  107.08  3.000
 23K  H32  C34  H30  107.60  3.000
 23K  H31  C34  H30  107.71  3.000
 23K  H32  C34  C16  113.29  3.000
 23K  H31  C34  C16  110.47  3.000
 23K  H30  C34  C16  110.47  3.000
 23K  H35  C35  H34  107.49  3.000
 23K  H35  C35  H33  107.98  3.000
 23K  H34  C35  H33  107.07  3.000
 23K  H35  C35  C16  110.85  3.000
 23K  H34  C35  C16  110.25  3.000
 23K  H33  C35  C16  112.97  3.000
 23K  H38  C36  H37  107.87  3.000
 23K  H38  C36  H36  108.36  3.000
 23K  H37  C36  H36  107.90  3.000
 23K  H38  C36  C31  111.81  3.000
 23K  H37  C36  C31  109.88  3.000
 23K  H36  C36  C31  110.89  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
 23K  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 23K  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 23K  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 23K  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 23K  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 23K  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 23K  CONST_07  C25  C26  C27  C22    0.00   0.0  0
 23K  CONST_08  C25  C24  C23  C22    0.00   0.0  0
 23K  CONST_09  C26  C27  C22  C23    0.00   0.0  0
 23K  CONST_10  C26  C25  C24  C23    0.00   0.0  0
 23K  CONST_11  C27  C26  C25  C24    0.00   0.0  0
 23K  CONST_12  C27  C22  C23  C24    0.00   0.0  0
 23K  CONST_13  F7   C2   C3   C4   180.00   0.0  0
 23K  CONST_14  F7   C2   C1   C6   180.00   0.0  0
 23K  CONST_15  C26  C27  C22  C21  180.00   0.0  0
 23K  CONST_16  C24  C23  C22  C21  180.00   0.0  0
 23K  CONST_17  H2   C3   C2   C1   180.00   0.0  0
 23K  CONST_18  H3   C6   C1   C2   180.00   0.0  0
 23K  CONST_19  H1   C1   C2   C3   180.00   0.0  0
 23K  CONST_20  H21  C26  C27  C22  180.00   0.0  0
 23K  CONST_21  H19  C24  C23  C22  180.00   0.0  0
 23K  CONST_22  H22  C27  C22  C23  180.00   0.0  0
 23K  CONST_23  H20  C25  C24  C23  180.00   0.0  0
 23K  CONST_24  H18  C23  C24  C25  180.00   0.0  0
 23K  CONST_26  C31  N29  C28  O30    0.00   0.0  0
 23K  CONST_28  C31  N29  C28  N20  180.00   0.0  0
 23K  CONST_29  H15  N20  C28  O30  180.00   0.0  0
 23K  CONST_30  H23  N29  C28  O30  180.00   0.0  0
 23K  Var_01    C15  C8   C4   C3   135.52  30.0  1
 23K  Var_02    N10  S9   C5   C4   -27.63  30.0  1
 23K  Var_03    C14  N10  S9   C5    83.23  30.0  1
 23K  Var_04    C15  C14  N10  S9   -53.32  30.0  1
 23K  Var_05    C17  C13  N10  S9    88.28  30.0  2
 23K  Var_06    C27  C22  C21  C18  -83.32  30.0  3
 23K  Var_07    H30  C34  C16  C15   63.58  30.0  3
 23K  Var_08    H33  C35  C16  C15   63.96  30.0  3
 23K  Var_09    C36  C31  N29  C28   67.32  30.0  3
 23K  Var_10    H36  C36  C31  N29   57.15  30.0  3
 23K  Var_11    H24  C32  C31  N29   59.85  30.0  3
 23K  Var_12    H27  C33  C31  N29   65.51  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
 23K  chir_01  C15  C8   C14  C16  negativ
 23K  chir_02  C17  O19  C13  C18  positiv
 23K  chir_03  C18  N20  C21  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
 23K  plan-1  C21  0.020
 23K  plan-1  C22  0.020
 23K  plan-1  C23  0.020
 23K  plan-1  C24  0.020
 23K  plan-1  C25  0.020
 23K  plan-1  C26  0.020
 23K  plan-1  C27  0.020
 23K  plan-1  H18  0.020
 23K  plan-1  H19  0.020
 23K  plan-1  H20  0.020
 23K  plan-1  H21  0.020
 23K  plan-1  H22  0.020
 23K  plan-2  C1   0.020
 23K  plan-2  C2   0.020
 23K  plan-2  C3   0.020
 23K  plan-2  C4   0.020
 23K  plan-2  C5   0.020
 23K  plan-2  C6   0.020
 23K  plan-2  F7   0.020
 23K  plan-2  C8   0.020
 23K  plan-2  S9   0.020
 23K  plan-2  H1   0.020
 23K  plan-2  H2   0.020
 23K  plan-2  H3   0.020
 23K  plan-3  C18  0.020
 23K  plan-3  N20  0.020
 23K  plan-3  C28  0.020
 23K  plan-3  N29  0.020
 23K  plan-3  O30  0.020
 23K  plan-3  C31  0.020
 23K  plan-3  H15  0.020
 23K  plan-3  H23  0.020
 23K  plan-4  S9   0.020
 23K  plan-4  N10  0.020
 23K  plan-4  C13  0.020
 23K  plan-4  C14  0.020

