# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 09:42:19 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=CNC5=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
 08F  08F  1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide  ligand  65  42  .  2021-08-03  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_08F
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
 08F  S1   S   S     0   1.318  -6.0692  -0.6048  -1.5258
 08F  O1   O   OS    0  -0.659  -6.2981  -0.7640  -2.9507
 08F  O2   O   OS    0  -0.652  -6.7998  -1.4271  -0.5779
 08F  O3   O   OS    0  -0.635  -1.4862   1.6385   3.5904
 08F  O4   O   OS    0  -0.615  -1.7631   2.6981   1.3300
 08F  C1   C   CR6   0  -0.249   1.1401  -1.9752  -0.9299
 08F  C2   C   CR16  0  -0.339   4.4110  -2.1555  -0.7288
 08F  C3   C   CR6   0  -0.049   5.7517  -1.9616  -0.4905
 08F  C4   C   CR56  0   0.058   3.5187  -1.1866  -0.2577
 08F  C5   C   CR56  0   0.368   4.0043  -0.0777   0.4651
 08F  N1   N   NR5   0  -0.580   2.9332   0.6803   0.8553
 08F  C6   C   CR5   0   0.243   1.7951   0.0927   0.3625
 08F  C7   C   CR5   0   0.054   2.0969  -1.0546  -0.3241
 08F  C8   C   CR16  0  -0.233   6.2378  -0.8430   0.2032
 08F  C9   C   CR16  0  -0.309   5.3679   0.1084   0.6905
 08F  C10  C   C     0   0.532   0.4370   0.6668   0.4923
 08F  O5   O   O     0  -0.392  -0.2693   0.8449  -0.4694
 08F  C12  C   CR6   0   0.526  -0.0204  -2.3557  -0.1438
 08F  N2   N   NR16  0  -0.658  -0.8769  -3.2258  -0.7811
 08F  C13  C   CR16  0   0.046  -0.7045  -3.7324  -2.0226
 08F  C14  C   CR16  0  -0.383   0.3855  -3.3930  -2.7542
 08F  C15  C   CR16  0  -0.180   1.3131  -2.4928  -2.1832
 08F  O6   O   O     0  -0.478  -0.2620  -1.9681   0.9947
 08F  N3   N   NC1   0  -0.800   0.0501   0.9744   1.7759
 08F  C16  C   CR6   0  -0.186  -2.5617   0.2123   1.6649
 08F  C17  C   CR6   0   0.194   2.4940   3.0478   0.4687
 08F  C18  C   CR16  0  -0.388   3.0533   3.1725  -0.8067
 08F  C19  C   CR16  0  -0.055   2.5155   4.1215  -1.6496
 08F  N4   N   N     0  -0.462   1.4892   4.9095  -1.3345
 08F  C20  C   CR6   0   0.466   0.9535   4.7869  -0.1247
 08F  C21  C   CR16  0  -0.423   1.4483   3.8686   0.8200
 08F  N5   N   NH2   0  -0.834  -0.0847   5.6120   0.1953
 08F  CL1  CL  CL    0  -0.135   6.8958  -3.1377  -1.0621
 08F  C22  C   CR16  0  -0.206  -2.7947  -0.8146   2.5664
 08F  C23  C   CR16  0  -0.251  -3.5947  -1.8739   2.1708
 08F  C24  C   CR16  0  -0.238  -4.1357  -1.9115   0.8954
 08F  C25  C   CR6   0   0.284  -3.9040  -0.8635   0.0100
 08F  C26  C   CR16  0  -0.239  -3.1215   0.2162   0.3977
 08F  N6   N   NC1   0  -0.821  -4.4459  -0.9121  -1.2972
 08F  C27  C   CH3   0  -0.797  -6.3085   1.1002  -1.0877
 08F  H2   H   HCR6  0   0.273   4.0611  -3.0307  -1.2602
 08F  H3   H   HCR6  0   0.281   7.3009  -0.7280   0.3624
 08F  H4   H   HCR6  0   0.282   5.7528   0.9630   1.2305
 08F  H5   H   HCH2  0   0.290   2.4467   2.0439   2.3685
 08F  H6   H   HCH2  0   0.307   4.0455   2.2084   1.6845
 08F  H7   H   HCR6  0   0.313  -1.4757  -4.4028  -2.3718
 08F  H8   H   HCR6  0   0.278   0.5274  -3.7916  -3.7465
 08F  H9   H   HCR6  0   0.275   2.1740  -2.1912  -2.7677
 08F  H10  H   HNC1  0   0.446   0.5311   0.5281   2.5491
 08F  H11  H   HCR6  0   0.255   3.8779   2.5523  -1.1340
 08F  H12  H   HCR6  0   0.258   2.9270   4.2570  -2.6441
 08F  H13  H   HCR6  0   0.262   0.9957   3.8018   1.8009
 08F  H14  H   HNH2  0   0.381  -0.5416   6.0610  -0.5818
 08F  H15  H   HNH2  0   0.387  -0.7201   5.2878   0.9059
 08F  H16  H   HCR6  0   0.288  -2.3598  -0.8047   3.5559
 08F  H17  H   HCR6  0   0.279  -3.7832  -2.6863   2.8587
 08F  H18  H   HCR6  0   0.284  -4.7276  -2.7604   0.5826
 08F  H19  H   HCR6  0   0.297  -2.9586   1.0370  -0.2866
 08F  H20  H   HNC1  0   0.424  -3.8784  -0.4603  -2.0073
 08F  H21  H   HCH3  0   0.314  -7.3642   1.3329  -1.2182
 08F  H22  H   HCH3  0   0.293  -6.0256   1.2499  -0.0480
 08F  H23  H   HCH3  0   0.299  -5.7047   1.7254  -1.7411
 08F  H1   H   HNR6  0   0.421  -1.6947  -3.5064  -0.2559
 08F  S2   S   S     0   1.389  -1.4947   1.5336   2.1447
 08F  C11  C   CH2   0  -0.415   3.0047   2.0102   1.4329

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
 08F  C27  S1   single    1.777  0.020  1.777
 08F  O2   S1   double    1.452  0.020  1.452
 08F  S1   O1   double    1.452  0.020  1.452
 08F  S1   N6   single    1.668  0.020  1.668
 08F  N6   C25  single    1.416  0.020  1.416
 08F  C25  C26  aromatic  1.389  0.020  1.389
 08F  C25  C24  aromatic  1.391  0.020  1.391
 08F  C26  C16  aromatic  1.385  0.020  1.385
 08F  C24  C23  aromatic  1.386  0.020  1.386
 08F  O4   S2   double    1.446  0.020  1.446
 08F  C16  S2   single    1.765  0.020  1.765
 08F  C16  C22  aromatic  1.386  0.020  1.386
 08F  C23  C22  aromatic  1.385  0.020  1.385
 08F  O3   S2   double    1.450  0.020  1.450
 08F  S2   N3   single    1.684  0.020  1.684
 08F  C19  C18  aromatic  1.378  0.020  1.378
 08F  C19  N4   aromatic  1.332  0.020  1.332
 08F  C18  C17  aromatic  1.398  0.020  1.398
 08F  N4   C20  aromatic  1.329  0.020  1.329
 08F  N3   C10  single    1.375  0.020  1.375
 08F  C17  C11  single    1.506  0.020  1.506
 08F  C17  C21  aromatic  1.375  0.020  1.375
 08F  C20  C21  aromatic  1.407  0.020  1.407
 08F  C20  N5   single    1.364  0.020  1.364
 08F  O5   C10  double    1.206  0.020  1.206
 08F  C10  C6   single    1.480  0.020  1.480
 08F  C11  N1   single    1.452  0.020  1.452
 08F  O6   C12  double    1.227  0.020  1.227
 08F  C6   N1   aromatic  1.372  0.020  1.372
 08F  C6   C7   aromatic  1.371  0.020  1.371
 08F  N1   C5   aromatic  1.369  0.020  1.369
 08F  C12  N2   single    1.377  0.020  1.377
 08F  C12  C1   single    1.453  0.020  1.453
 08F  C7   C1   single    1.460  0.020  1.460
 08F  C7   C4   aromatic  1.429  0.020  1.429
 08F  N2   C13  single    1.352  0.020  1.352
 08F  C5   C9   aromatic  1.395  0.020  1.395
 08F  C5   C4   aromatic  1.410  0.020  1.410
 08F  C1   C15  double    1.367  0.020  1.367
 08F  C9   C8   aromatic  1.378  0.020  1.378
 08F  C4   C2   aromatic  1.399  0.020  1.399
 08F  C13  C14  double    1.356  0.020  1.356
 08F  C15  C14  single    1.413  0.020  1.413
 08F  C8   C3   aromatic  1.403  0.020  1.403
 08F  C2   C3   aromatic  1.375  0.020  1.375
 08F  C3   CL1  single    1.738  0.020  1.738
 08F  C2   H2   single    0.930  0.020  1.080
 08F  C8   H3   single    0.930  0.020  1.080
 08F  C9   H4   single    0.930  0.020  1.080
 08F  C11  H5   single    0.970  0.020  1.090
 08F  C11  H6   single    0.970  0.020  1.090
 08F  C13  H7   single    0.930  0.020  1.080
 08F  C14  H8   single    0.930  0.020  1.080
 08F  C15  H9   single    0.930  0.020  1.080
 08F  N3   H10  single    0.890  0.020  1.040
 08F  C18  H11  single    0.930  0.020  1.080
 08F  C19  H12  single    0.930  0.020  1.080
 08F  C21  H13  single    0.930  0.020  1.080
 08F  N5   H14  single    0.890  0.020  1.040
 08F  N5   H15  single    0.890  0.020  1.040
 08F  C22  H16  single    0.930  0.020  1.080
 08F  C23  H17  single    0.930  0.020  1.080
 08F  C24  H18  single    0.930  0.020  1.080
 08F  C26  H19  single    0.930  0.020  1.080
 08F  N6   H20  single    0.890  0.020  1.040
 08F  C27  H21  single    0.970  0.020  1.090
 08F  C27  H22  single    0.970  0.020  1.090
 08F  C27  H23  single    0.970  0.020  1.090
 08F  N2   H1   single    0.860  0.020  1.020

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
 08F  C27  S1   N6   105.91  3.000
 08F  N6   S1   O2   107.21  3.000
 08F  C27  S1   O2   108.35  3.000
 08F  N6   S1   O1   105.53  3.000
 08F  O2   S1   O1   119.94  3.000
 08F  C27  S1   O1   109.03  3.000
 08F  C15  C1   C12  119.88  3.000
 08F  C15  C1   C7   122.44  3.000
 08F  C12  C1   C7   117.67  3.000
 08F  H2   C2   C4   121.29  3.000
 08F  H2   C2   C3   120.96  3.000
 08F  C4   C2   C3   117.76  3.000
 08F  CL1  C3   C8   118.30  3.000
 08F  CL1  C3   C2   119.30  3.000
 08F  C8   C3   C2   122.39  3.000
 08F  C7   C4   C5   107.08  3.000
 08F  C5   C4   C2   119.85  3.000
 08F  C7   C4   C2   133.06  3.000
 08F  C9   C5   N1   130.17  3.000
 08F  C9   C5   C4   121.64  3.000
 08F  N1   C5   C4   108.19  3.000
 08F  C11  N1   C6   125.17  3.000
 08F  C6   N1   C5   108.02  3.000
 08F  C11  N1   C5   125.60  3.000
 08F  C10  C6   C7   124.79  3.000
 08F  C7   C6   N1   110.83  3.000
 08F  C10  C6   N1   124.29  3.000
 08F  C6   C7   C4   105.85  3.000
 08F  C4   C7   C1   127.81  3.000
 08F  C6   C7   C1   126.27  3.000
 08F  H3   C8   C9   119.69  3.000
 08F  H3   C8   C3   119.88  3.000
 08F  C9   C8   C3   120.43  3.000
 08F  H4   C9   C8   119.82  3.000
 08F  H4   C9   C5   122.28  3.000
 08F  C8   C9   C5   117.90  3.000
 08F  N3   C10  O5   123.11  3.000
 08F  O5   C10  C6   121.64  3.000
 08F  N3   C10  C6   115.26  3.000
 08F  O6   C12  N2   120.44  3.000
 08F  N2   C12  C1   114.32  3.000
 08F  O6   C12  C1   125.23  3.000
 08F  H1   N2   C13  118.42  3.000
 08F  H1   N2   C12  115.96  3.000
 08F  C13  N2   C12  125.62  3.000
 08F  H7   C13  C14  123.71  3.000
 08F  H7   C13  N2   116.02  3.000
 08F  C14  C13  N2   120.28  3.000
 08F  H8   C14  C15  121.38  3.000
 08F  H8   C14  C13  120.64  3.000
 08F  C15  C14  C13  117.98  3.000
 08F  H9   C15  C14  118.75  3.000
 08F  H9   C15  C1   119.33  3.000
 08F  C14  C15  C1   121.91  3.000
 08F  H10  N3   C10  118.66  3.000
 08F  H10  N3   S2   114.48  3.000
 08F  C10  N3   S2   122.46  3.000
 08F  C26  C16  C22  121.94  3.000
 08F  C22  C16  S2   118.65  3.000
 08F  C26  C16  S2   119.40  3.000
 08F  C21  C17  C18  118.94  3.000
 08F  C21  C17  C11  120.38  3.000
 08F  C18  C17  C11  120.66  3.000
 08F  H11  C18  C19  120.45  3.000
 08F  H11  C18  C17  121.96  3.000
 08F  C19  C18  C17  117.59  3.000
 08F  H12  C19  N4   115.81  3.000
 08F  H12  C19  C18  119.90  3.000
 08F  N4   C19  C18  124.29  3.000
 08F  C20  N4   C19  118.14  3.000
 08F  N5   C20  C21  120.31  3.000
 08F  N5   C20  N4   117.69  3.000
 08F  C21  C20  N4   121.98  3.000
 08F  H13  C21  C20  120.11  3.000
 08F  H13  C21  C17  120.84  3.000
 08F  C20  C21  C17  119.04  3.000
 08F  H15  N5   H14  113.69  3.000
 08F  H15  N5   C20  116.82  3.000
 08F  H14  N5   C20  115.72  3.000
 08F  H16  C22  C23  120.06  3.000
 08F  H16  C22  C16  121.39  3.000
 08F  C23  C22  C16  118.54  3.000
 08F  H17  C23  C24  119.80  3.000
 08F  H17  C23  C22  119.58  3.000
 08F  C24  C23  C22  120.61  3.000
 08F  H18  C24  C25  119.90  3.000
 08F  H18  C24  C23  120.09  3.000
 08F  C25  C24  C23  120.01  3.000
 08F  N6   C25  C26  120.01  3.000
 08F  C26  C25  C24  120.12  3.000
 08F  N6   C25  C24  119.86  3.000
 08F  H19  C26  C25  119.91  3.000
 08F  H19  C26  C16  121.35  3.000
 08F  C25  C26  C16  118.74  3.000
 08F  H20  N6   C25  114.62  3.000
 08F  H20  N6   S1   111.48  3.000
 08F  C25  N6   S1   119.52  3.000
 08F  H23  C27  H22  110.53  3.000
 08F  H23  C27  H21  110.09  3.000
 08F  H22  C27  H21  109.71  3.000
 08F  H23  C27  S1   109.19  3.000
 08F  H22  C27  S1   109.43  3.000
 08F  H21  C27  S1   107.83  3.000
 08F  C16  S2   N3   104.27  3.000
 08F  N3   S2   O4   108.32  3.000
 08F  C16  S2   O4   109.72  3.000
 08F  N3   S2   O3   103.71  3.000
 08F  C16  S2   O3   109.20  3.000
 08F  O4   S2   O3   120.31  3.000
 08F  H6   C11  H5   106.58  3.000
 08F  H6   C11  C17  110.28  3.000
 08F  H5   C11  C17  110.78  3.000
 08F  H6   C11  N1   107.80  3.000
 08F  H5   C11  N1   110.16  3.000
 08F  C17  C11  N1   111.09  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
 08F  CONST_01  C6   C7   C4   C2    180.00   0.0  0
 08F  CONST_02  N1   C5   C4   C2    180.00   0.0  0
 08F  CONST_03  C9   C5   C4   C2      0.00   0.0  0
 08F  CONST_04  C9   C8   C3   C2      0.00   0.0  0
 08F  CONST_05  C5   C9   C8   C3      0.00   0.0  0
 08F  CONST_06  C7   C4   C2   C3    180.00   0.0  0
 08F  CONST_07  C5   C4   C2   C3      0.00   0.0  0
 08F  CONST_08  N1   C6   C7   C4      0.00   0.0  0
 08F  CONST_09  C6   N1   C5   C4      0.00   0.0  0
 08F  CONST_10  C8   C9   C5   C4      0.00   0.0  0
 08F  CONST_11  C8   C3   C2   C4      0.00   0.0  0
 08F  CONST_12  C7   C6   N1   C5      0.00   0.0  0
 08F  CONST_13  C6   C7   C4   C5      0.00   0.0  0
 08F  CONST_14  C8   C9   C5   N1    180.00   0.0  0
 08F  CONST_15  C7   C4   C5   N1      0.00   0.0  0
 08F  CONST_16  C9   C5   N1   C6    180.00   0.0  0
 08F  CONST_17  C9   C5   C4   C7    180.00   0.0  0
 08F  CONST_18  C24  C25  C26  C16     0.00   0.0  0
 08F  CONST_19  C24  C23  C22  C16     0.00   0.0  0
 08F  CONST_20  N4   C19  C18  C17     0.00   0.0  0
 08F  CONST_21  N4   C20  C21  C17     0.00   0.0  0
 08F  CONST_22  C20  N4   C19  C18     0.00   0.0  0
 08F  CONST_23  C20  C21  C17  C18     0.00   0.0  0
 08F  CONST_24  C21  C17  C18  C19     0.00   0.0  0
 08F  CONST_25  C21  C20  N4   C19     0.00   0.0  0
 08F  CONST_26  C25  C26  C16  C22     0.00   0.0  0
 08F  CONST_27  C25  C24  C23  C22     0.00   0.0  0
 08F  CONST_28  C26  C25  C24  C23     0.00   0.0  0
 08F  CONST_29  C26  C16  C22  C23     0.00   0.0  0
 08F  CONST_30  N1   C6   C7   C1    180.00   0.0  0
 08F  CONST_31  C5   C4   C7   C1    180.00   0.0  0
 08F  CONST_32  C2   C4   C7   C1      0.00   0.0  0
 08F  CONST_33  C13  N2   C12  C1      0.00   0.0  0
 08F  CONST_34  C25  C26  C16  S2    180.00   0.0  0
 08F  CONST_35  C23  C22  C16  S2    180.00   0.0  0
 08F  CONST_36  C10  C6   C7   C1      0.00   0.0  0
 08F  CONST_37  C10  C6   C7   C4    180.00   0.0  0
 08F  CONST_38  C11  N1   C5   C4    180.00   0.0  0
 08F  CONST_39  CL1  C3   C2   C4    180.00   0.0  0
 08F  CONST_40  C10  C6   N1   C5    180.00   0.0  0
 08F  CONST_41  C11  N1   C6   C7    180.00   0.0  0
 08F  CONST_42  C11  N1   C5   C9      0.00   0.0  0
 08F  CONST_43  CL1  C3   C8   C9    180.00   0.0  0
 08F  CONST_44  C19  C18  C17  C11   180.00   0.0  0
 08F  CONST_45  C20  C21  C17  C11   180.00   0.0  0
 08F  CONST_46  N6   C25  C26  C16   180.00   0.0  0
 08F  CONST_47  N5   C20  C21  C17   180.00   0.0  0
 08F  CONST_48  N5   C20  N4   C19   180.00   0.0  0
 08F  CONST_49  N6   C25  C24  C23   180.00   0.0  0
 08F  CONST_50  O6   C12  N2   C13   180.00   0.0  0
 08F  CONST_51  H3   C8   C3   C2    180.00   0.0  0
 08F  CONST_52  H4   C9   C8   C3    180.00   0.0  0
 08F  CONST_53  H2   C2   C4   C5    180.00   0.0  0
 08F  CONST_54  H17  C23  C22  C16   180.00   0.0  0
 08F  CONST_55  H12  C19  C18  C17   180.00   0.0  0
 08F  CONST_56  H13  C21  C17  C18   180.00   0.0  0
 08F  CONST_57  H11  C18  C19  N4    180.00   0.0  0
 08F  CONST_58  H19  C26  C16  C22   180.00   0.0  0
 08F  CONST_59  H18  C24  C23  C22   180.00   0.0  0
 08F  CONST_60  H16  C22  C23  C24   180.00   0.0  0
 08F  CONST_61  H1   N2   C12  C1    180.00   0.0  0
 08F  CONST_67  C6   C10  N3   S2    180.00   0.0  0
 08F  CONST_69  O5   C10  N3   S2      0.00   0.0  0
 08F  Var_01    C12  C1   C7   C4    131.18  30.0  2
 08F  Var_02    C17  C11  N1   C5    109.63  30.0  2
 08F  Var_03    C18  C17  C11  N1    -56.32  30.0  2
 08F  Var_04    C26  C16  S2   O3    156.25  30.0  1
 08F  Var_05    N3   C10  C6   N1    -54.12  30.0  2
 08F  Var_06    C25  N6   S1   O1   -178.75  30.0  3
 08F  Var_07    C16  S2   N3   C10    62.04  30.0  2
 08F  Var_08    H21  C27  S1   O1     67.33  30.0  3

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
 08F  plan-1  C1   0.020
 08F  plan-1  C7   0.020
 08F  plan-1  C12  0.020
 08F  plan-1  N2   0.020
 08F  plan-1  C13  0.020
 08F  plan-1  C14  0.020
 08F  plan-1  C15  0.020
 08F  plan-1  O6   0.020
 08F  plan-1  H7   0.020
 08F  plan-1  H8   0.020
 08F  plan-1  H9   0.020
 08F  plan-1  H1   0.020
 08F  plan-2  C17  0.020
 08F  plan-2  C18  0.020
 08F  plan-2  C19  0.020
 08F  plan-2  N4   0.020
 08F  plan-2  C20  0.020
 08F  plan-2  C21  0.020
 08F  plan-2  N5   0.020
 08F  plan-2  H11  0.020
 08F  plan-2  H12  0.020
 08F  plan-2  H13  0.020
 08F  plan-2  C11  0.020
 08F  plan-3  C16  0.020
 08F  plan-3  C22  0.020
 08F  plan-3  C23  0.020
 08F  plan-3  C24  0.020
 08F  plan-3  C25  0.020
 08F  plan-3  C26  0.020
 08F  plan-3  N6   0.020
 08F  plan-3  H16  0.020
 08F  plan-3  H17  0.020
 08F  plan-3  H18  0.020
 08F  plan-3  H19  0.020
 08F  plan-3  S2   0.020
 08F  plan-4  C1   0.020
 08F  plan-4  C2   0.020
 08F  plan-4  C3   0.020
 08F  plan-4  C4   0.020
 08F  plan-4  C5   0.020
 08F  plan-4  N1   0.020
 08F  plan-4  C6   0.020
 08F  plan-4  C7   0.020
 08F  plan-4  C8   0.020
 08F  plan-4  C9   0.020
 08F  plan-4  C10  0.020
 08F  plan-4  CL1  0.020
 08F  plan-4  H2   0.020
 08F  plan-4  H3   0.020
 08F  plan-4  H4   0.020
 08F  plan-4  C11  0.020
 08F  plan-5  C6   0.020
 08F  plan-5  C10  0.020
 08F  plan-5  O5   0.020
 08F  plan-5  N3   0.020
 08F  plan-5  H10  0.020
 08F  plan-5  S2   0.020
 08F  plan-6  C20  0.020
 08F  plan-6  N5   0.020
 08F  plan-6  H14  0.020
 08F  plan-6  H15  0.020
 08F  plan-7  S1   0.020
 08F  plan-7  C25  0.020
 08F  plan-7  N6   0.020
 08F  plan-7  H20  0.020

