# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:54:03 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[C@@H]4CCNC4)c5c[nH]nc5n3
#
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
 86H  86H  "6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide"
  ligand  55  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_86H
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
 86H  C4   C   CR6   0   0.066  -34.5834  31.3262   6.2588
 86H  C5   C   CR56  0  -0.133  -35.5791  30.8377   5.3891
 86H  C6   C   CR56  0   0.363  -35.4667  31.1366   4.0028
 86H  C1   C   CR16  0  -0.417  -33.6012  32.0928   5.6932
 86H  C2   C   CR6   0   0.227  -33.5909  32.3562   4.2871
 86H  C35  C   CH2   0  -0.488  -32.0254  30.8320  10.3454
 86H  C34  C   CH2   0  -0.321  -31.4533  29.4148  10.4214
 86H  N33  N   NR15  0  -0.582  -32.5749  28.5709  10.8099
 86H  C32  C   CH2   0  -0.305  -33.7198  29.1073  10.0834
 86H  C31  C   CR15  0  -0.106  -33.4406  30.6139   9.7921
 86H  N30  N   NH1   0  -0.644  -33.5021  30.9278   8.3763
 86H  C10  C   C     0   0.515  -34.6648  31.0170   7.7210
 86H  O11  O   O     0  -0.477  -35.7545  30.8591   8.2546
 86H  C9   C   CR15  0  -0.041  -36.7225  30.0525   5.4765
 86H  N8   N   NR15  0  -0.393  -37.1698  29.9525   4.2238
 86H  N7   N   N     0  -0.303  -36.4562  30.5838   3.3033
 86H  N3   N   N     0  -0.447  -34.4911  31.8849   3.4616
 86H  C12  C   CR6   0   0.068  -32.5115  33.1762   3.6982
 86H  C17  C   CR16  0  -0.272  -32.1513  32.9947   2.3630
 86H  C16  C   CR16  0  -0.279  -31.1398  33.7349   1.7795
 86H  C13  C   CR16  0  -0.311  -31.8326  34.1476   4.4327
 86H  C14  C   CR16  0  -0.287  -30.8428  34.9191   3.8505
 86H  C15  C   CR6   0   0.317  -30.4829  34.7145   2.5215
 86H  N18  N   NC1   0  -0.830  -29.4445  35.4931   1.9760
 86H  S19  S   S     0   1.380  -29.5709  36.2364   0.5016
 86H  O20  O   OS    0  -0.624  -28.5497  37.2616   0.4781
 86H  O21  O   OS    0  -0.621  -29.5804  35.2162  -0.5274
 86H  C22  C   CR6   0  -0.145  -31.1917  36.9860   0.4841
 86H  C27  C   CR16  0  -0.243  -32.0893  36.5616  -0.4839
 86H  C26  C   CR16  0  -0.236  -33.3468  37.1386  -0.5572
 86H  C25  C   CR16  0  -0.203  -33.7075  38.1359   0.3296
 86H  C24  C   CR6   0   0.017  -32.8103  38.5588   1.3000
 86H  CL1  CL  CL    0  -0.072  -33.2800  39.8010   2.3899
 86H  C23  C   CR6   0   0.017  -31.5456  37.9868   1.3887
 86H  CL2  CL  CL    0  -0.060  -30.4678  38.5144   2.6129
 86H  H1   H   HCR6  0   0.274  -32.8115  32.5082   6.3039
 86H  H2   H   HCH2  0   0.247  -31.4337  31.5217   9.7411
 86H  H3   H   HCH2  0   0.250  -32.0898  31.2537  11.3497
 86H  H4   H   HCH2  0   0.244  -30.6281  29.3178  11.1266
 86H  H5   H   HCH2  0   0.225  -31.0830  29.0992   9.4406
 86H  H6   H   HNR5  0   0.346  -32.7332  28.6916  11.8031
 86H  H8   H   HCH2  0   0.242  -34.6369  28.9587  10.6521
 86H  H9   H   HCH2  0   0.227  -33.8356  28.5794   9.1327
 86H  H10  H   HCR5  0   0.265  -34.1641  31.2485  10.3038
 86H  H11  H   HNH1  0   0.409  -32.6402  30.9312   7.8524
 86H  H12  H   HCR5  0   0.296  -37.2276  29.5826   6.3022
 86H  H13  H   HNR5  0   0.436  -37.9959  29.4461   3.9374
 86H  H14  H   HCR6  0   0.260  -32.6529  32.2398   1.7730
 86H  H15  H   HCR6  0   0.285  -30.8609  33.5309   0.7560
 86H  H16  H   HCR6  0   0.263  -32.0916  34.3423   5.4652
 86H  H17  H   HCR6  0   0.276  -30.3514  35.6892   4.4321
 86H  H18  H   HNC1  0   0.430  -28.9179  36.0453   2.6435
 86H  H19  H   HCR6  0   0.301  -31.8129  35.7847  -1.1815
 86H  H20  H   HCR6  0   0.290  -34.0479  36.8095  -1.3110
 86H  H21  H   HCR6  0   0.303  -34.6869  38.5911   0.2750

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
 86H  C25  C26  aromatic  1.382  0.020  1.382
 86H  C25  C24  aromatic  1.388  0.020  1.388
 86H  C26  C27  aromatic  1.386  0.020  1.386
 86H  C24  CL1  single    1.718  0.020  1.718
 86H  C24  C23  aromatic  1.391  0.020  1.391
 86H  C27  C22  aromatic  1.387  0.020  1.387
 86H  C23  C22  aromatic  1.395  0.020  1.395
 86H  C23  CL2  single    1.714  0.020  1.714
 86H  C22  S19  single    1.786  0.020  1.786
 86H  O21  S19  double    1.449  0.020  1.449
 86H  S19  O20  double    1.447  0.020  1.447
 86H  S19  N18  single    1.656  0.020  1.656
 86H  C16  C17  aromatic  1.383  0.020  1.383
 86H  C16  C15  aromatic  1.394  0.020  1.394
 86H  N18  C15  single    1.408  0.020  1.408
 86H  C17  C12  aromatic  1.395  0.020  1.395
 86H  C15  C14  aromatic  1.392  0.020  1.392
 86H  N7   C6   aromatic  1.332  0.020  1.332
 86H  N7   N8   aromatic  1.325  0.020  1.325
 86H  N3   C6   aromatic  1.343  0.020  1.343
 86H  N3   C2   aromatic  1.309  0.020  1.309
 86H  C12  C2   single    1.478  0.020  1.478
 86H  C12  C13  aromatic  1.394  0.020  1.394
 86H  C14  C13  aromatic  1.383  0.020  1.383
 86H  C6   C5   aromatic  1.423  0.020  1.423
 86H  N8   C9   aromatic  1.334  0.020  1.334
 86H  C2   C1   aromatic  1.431  0.020  1.431
 86H  C5   C9   aromatic  1.390  0.020  1.390
 86H  C5   C4   aromatic  1.409  0.020  1.409
 86H  C1   C4   aromatic  1.368  0.020  1.368
 86H  C4   C10  single    1.497  0.020  1.497
 86H  C10  O11  double    1.224  0.020  1.224
 86H  C10  N30  single    1.338  0.020  1.338
 86H  N30  C31  single    1.452  0.020  1.452
 86H  C32  C31  single    1.560  0.020  1.560
 86H  C32  N33  single    1.458  0.020  1.458
 86H  C31  C35  single    1.535  0.020  1.535
 86H  C34  N33  single    1.456  0.020  1.456
 86H  C34  C35  single    1.530  0.020  1.530
 86H  C1   H1   single    0.930  0.020  1.080
 86H  C35  H2   single    0.970  0.020  1.090
 86H  C35  H3   single    0.970  0.020  1.090
 86H  C34  H4   single    0.970  0.020  1.090
 86H  C34  H5   single    0.970  0.020  1.090
 86H  N33  H6   single    0.890  0.020  1.040
 86H  C32  H8   single    0.970  0.020  1.090
 86H  C32  H9   single    0.970  0.020  1.090
 86H  C31  H10  single    0.970  0.020  1.090
 86H  N30  H11  single    0.860  0.020  1.020
 86H  C9   H12  single    0.930  0.020  1.080
 86H  N8   H13  single    0.860  0.020  1.020
 86H  C17  H14  single    0.930  0.020  1.080
 86H  C16  H15  single    0.930  0.020  1.080
 86H  C13  H16  single    0.930  0.020  1.080
 86H  C14  H17  single    0.930  0.020  1.080
 86H  N18  H18  single    0.890  0.020  1.040
 86H  C27  H19  single    0.930  0.020  1.080
 86H  C26  H20  single    0.930  0.020  1.080
 86H  C25  H21  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
 86H  C10  C4   C1   123.96  3.000
 86H  C10  C4   C5   119.53  3.000
 86H  C1   C4   C5   116.50  3.000
 86H  C9   C5   C6   104.18  3.000
 86H  C9   C5   C4   137.58  3.000
 86H  C6   C5   C4   118.21  3.000
 86H  N3   C6   N7   123.99  3.000
 86H  N3   C6   C5   124.55  3.000
 86H  N7   C6   C5   111.46  3.000
 86H  H1   C1   C2   118.62  3.000
 86H  H1   C1   C4   120.40  3.000
 86H  C2   C1   C4   120.97  3.000
 86H  C12  C2   N3   116.79  3.000
 86H  C12  C2   C1   119.94  3.000
 86H  N3   C2   C1   123.27  3.000
 86H  H3   C35  H2   107.30  3.000
 86H  H3   C35  C31  109.40  3.000
 86H  H2   C35  C31  112.96  3.000
 86H  H3   C35  C34  109.53  3.000
 86H  H2   C35  C34  114.22  3.000
 86H  C31  C35  C34  103.35  3.000
 86H  H5   C34  H4   107.33  3.000
 86H  H5   C34  N33  109.42  3.000
 86H  H4   C34  N33  111.04  3.000
 86H  H5   C34  C35  110.42  3.000
 86H  H4   C34  C35  113.43  3.000
 86H  N33  C34  C35  105.19  3.000
 86H  H6   N33  C32  108.78  3.000
 86H  H6   N33  C34  108.23  3.000
 86H  C32  N33  C34  104.99  3.000
 86H  H9   C32  H8   107.39  3.000
 86H  H9   C32  C31  108.84  3.000
 86H  H8   C32  C31  112.33  3.000
 86H  H9   C32  N33  109.80  3.000
 86H  H8   C32  N33  110.53  3.000
 86H  C31  C32  N33  107.93  3.000
 86H  H10  C31  N30  107.69  3.000
 86H  H10  C31  C32  110.85  3.000
 86H  N30  C31  C32  112.55  3.000
 86H  H10  C31  C35  111.10  3.000
 86H  C32  C31  C35  103.59  3.000
 86H  N30  C31  C35  111.09  3.000
 86H  H11  N30  C10  119.21  3.000
 86H  H11  N30  C31  118.11  3.000
 86H  C10  N30  C31  121.94  3.000
 86H  O11  C10  N30  123.50  3.000
 86H  N30  C10  C4   116.43  3.000
 86H  O11  C10  C4   120.08  3.000
 86H  H12  C9   N8   122.04  3.000
 86H  H12  C9   C5   132.94  3.000
 86H  N8   C9   C5   105.02  3.000
 86H  H13  N8   N7   118.84  3.000
 86H  H13  N8   C9   125.30  3.000
 86H  N7   N8   C9   115.86  3.000
 86H  N8   N7   C6   103.48  3.000
 86H  C2   N3   C6   116.48  3.000
 86H  C13  C12  C17  117.98  3.000
 86H  C13  C12  C2   122.16  3.000
 86H  C17  C12  C2   119.86  3.000
 86H  H14  C17  C16  118.87  3.000
 86H  H14  C17  C12  119.56  3.000
 86H  C16  C17  C12  121.55  3.000
 86H  H15  C16  C15  121.04  3.000
 86H  H15  C16  C17  119.19  3.000
 86H  C15  C16  C17  119.77  3.000
 86H  H16  C13  C14  118.19  3.000
 86H  H16  C13  C12  120.76  3.000
 86H  C14  C13  C12  121.01  3.000
 86H  H17  C14  C15  119.99  3.000
 86H  H17  C14  C13  119.68  3.000
 86H  C15  C14  C13  120.32  3.000
 86H  N18  C15  C14  118.65  3.000
 86H  C14  C15  C16  119.33  3.000
 86H  N18  C15  C16  122.02  3.000
 86H  H18  N18  S19  112.42  3.000
 86H  H18  N18  C15  115.42  3.000
 86H  S19  N18  C15  122.48  3.000
 86H  C22  S19  O21  106.41  3.000
 86H  O21  S19  O20  119.46  3.000
 86H  C22  S19  O20  110.05  3.000
 86H  O20  S19  N18  106.18  3.000
 86H  O21  S19  N18  108.47  3.000
 86H  C22  S19  N18  105.45  3.000
 86H  C23  C22  C27  120.54  3.000
 86H  C23  C22  S19  121.68  3.000
 86H  C27  C22  S19  117.77  3.000
 86H  H19  C27  C26  119.84  3.000
 86H  H19  C27  C22  120.36  3.000
 86H  C26  C27  C22  119.80  3.000
 86H  H20  C26  C25  119.85  3.000
 86H  H20  C26  C27  119.93  3.000
 86H  C25  C26  C27  120.22  3.000
 86H  H21  C25  C24  119.51  3.000
 86H  H21  C25  C26  120.51  3.000
 86H  C24  C25  C26  119.98  3.000
 86H  C23  C24  CL1  120.36  3.000
 86H  C23  C24  C25  120.48  3.000
 86H  CL1  C24  C25  119.16  3.000
 86H  CL2  C23  C24  119.38  3.000
 86H  CL2  C23  C22  121.64  3.000
 86H  C24  C23  C22  118.98  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
 86H  CONST_01  N7   C6   C5   C4    180.00   0.0  0
 86H  CONST_02  N3   C6   C5   C4      0.00   0.0  0
 86H  CONST_03  N8   C9   C5   C4    180.00   0.0  0
 86H  CONST_04  N3   C2   C1   C4      0.00   0.0  0
 86H  CONST_05  C12  C2   C1   C4    180.00   0.0  0
 86H  CONST_06  N8   N7   C6   C5      0.00   0.0  0
 86H  CONST_07  C2   N3   C6   C5      0.00   0.0  0
 86H  CONST_08  N7   N8   C9   C5      0.00   0.0  0
 86H  CONST_09  C2   C1   C4   C5      0.00   0.0  0
 86H  CONST_10  C9   N8   N7   C6      0.00   0.0  0
 86H  CONST_11  C12  C2   N3   C6    180.00   0.0  0
 86H  CONST_12  C1   C2   N3   C6      0.00   0.0  0
 86H  CONST_13  N8   C9   C5   C6      0.00   0.0  0
 86H  CONST_14  C1   C4   C5   C6      0.00   0.0  0
 86H  CONST_17  C9   C5   C4   C1    180.00   0.0  0
 86H  CONST_18  N7   C6   N3   C2    180.00   0.0  0
 86H  CONST_19  C16  C17  C12  C2    180.00   0.0  0
 86H  CONST_20  C14  C13  C12  C2    180.00   0.0  0
 86H  CONST_21  N7   C6   C5   C9      0.00   0.0  0
 86H  CONST_22  N3   C6   C5   C9    180.00   0.0  0
 86H  CONST_23  N3   C6   N7   N8    180.00   0.0  0
 86H  CONST_26  C15  C16  C17  C12     0.00   0.0  0
 86H  CONST_27  C15  C14  C13  C12     0.00   0.0  0
 86H  CONST_28  C14  C15  C16  C17     0.00   0.0  0
 86H  CONST_29  C14  C13  C12  C17     0.00   0.0  0
 86H  CONST_30  C13  C12  C17  C16     0.00   0.0  0
 86H  CONST_31  C13  C14  C15  C16     0.00   0.0  0
 86H  CONST_32  C25  C26  C27  C22     0.00   0.0  0
 86H  CONST_33  C25  C24  C23  C22     0.00   0.0  0
 86H  CONST_34  C24  C25  C26  C27     0.00   0.0  0
 86H  CONST_35  C24  C23  C22  C27     0.00   0.0  0
 86H  CONST_36  C23  C24  C25  C26     0.00   0.0  0
 86H  CONST_37  C23  C22  C27  C26     0.00   0.0  0
 86H  CONST_38  C10  C4   C5   C6    180.00   0.0  0
 86H  CONST_39  C10  C4   C1   C2    180.00   0.0  0
 86H  CONST_40  C9   C5   C4   C10     0.00   0.0  0
 86H  CONST_41  N18  C15  C16  C17   180.00   0.0  0
 86H  CONST_42  N18  C15  C14  C13   180.00   0.0  0
 86H  CONST_43  C26  C27  C22  S19   180.00   0.0  0
 86H  CONST_44  C24  C23  C22  S19   180.00   0.0  0
 86H  CONST_45  CL1  C24  C23  C22   180.00   0.0  0
 86H  CONST_46  CL2  C23  C22  C27   180.00   0.0  0
 86H  CONST_47  CL1  C24  C25  C26   180.00   0.0  0
 86H  CONST_48  CL2  C23  C24  C25   180.00   0.0  0
 86H  CONST_49  H12  C9   C5   C4      0.00   0.0  0
 86H  CONST_50  H13  N8   C9   C5    180.00   0.0  0
 86H  CONST_51  H1   C1   C4   C5    180.00   0.0  0
 86H  CONST_52  H13  N8   N7   C6    180.00   0.0  0
 86H  CONST_53  H12  C9   C5   C6    180.00   0.0  0
 86H  CONST_54  H14  C17  C12  C2      0.00   0.0  0
 86H  CONST_55  H16  C13  C12  C2      0.00   0.0  0
 86H  CONST_56  H12  C9   N8   N7    180.00   0.0  0
 86H  CONST_57  H1   C1   C2   N3    180.00   0.0  0
 86H  CONST_58  H15  C16  C17  C12   180.00   0.0  0
 86H  CONST_59  H1   C1   C2   C12     0.00   0.0  0
 86H  CONST_60  H17  C14  C13  C12   180.00   0.0  0
 86H  CONST_61  H16  C13  C12  C17   180.00   0.0  0
 86H  CONST_62  H17  C14  C15  C16   180.00   0.0  0
 86H  CONST_63  H14  C17  C12  C13   180.00   0.0  0
 86H  CONST_64  H15  C16  C15  C14   180.00   0.0  0
 86H  CONST_65  H14  C17  C16  C15   180.00   0.0  0
 86H  CONST_66  H16  C13  C14  C15   180.00   0.0  0
 86H  CONST_67  H20  C26  C27  C22   180.00   0.0  0
 86H  CONST_68  H21  C25  C26  C27   180.00   0.0  0
 86H  CONST_69  H19  C27  C26  C25   180.00   0.0  0
 86H  CONST_70  H20  C26  C25  C24   180.00   0.0  0
 86H  CONST_71  H21  C25  C24  C23   180.00   0.0  0
 86H  CONST_72  H19  C27  C22  C23   180.00   0.0  0
 86H  CONST_73  C31  N30  C10  C4    180.00   0.0  0
 86H  CONST_76  H18  N18  C15  C16   180.00   0.0  0
 86H  CONST_77  H18  N18  C15  C14     0.00   0.0  0
 86H  CONST_78  O11  C10  N30  C31     0.00   0.0  0
 86H  CONST_79  H11  N30  C10  C4      0.00   0.0  0
 86H  CONST_80  H11  N30  C10  O11   180.00   0.0  0
 86H  Var_01    C32  N33  C34  C35    38.78  30.0  1
 86H  Var_02    C31  C32  N33  C34   -25.87  30.0  1
 86H  Var_03    C31  C35  C34  N33   -36.30  30.0  1
 86H  Var_04    H6   N33  C34  C35   -77.27  30.0  1
 86H  Var_05    H8   C32  N33  C34  -149.07  30.0  1
 86H  Var_06    H9   C32  N33  C34    92.63  30.0  1
 86H  Var_07    H2   C35  C34  N33  -159.42  30.0  1
 86H  Var_08    H3   C35  C34  N33    80.21  30.0  1
 86H  Var_09    H4   C34  N33  C32   161.87  30.0  1
 86H  Var_10    H5   C34  N33  C32   -79.84  30.0  1
 86H  Var_11    H6   N33  C32  C31    89.80  30.0  1
 86H  Var_12    H4   C34  C35  C31  -157.84  30.0  1
 86H  Var_13    H5   C34  C35  C31    81.65  30.0  1
 86H  Var_14    O11  C10  C4   C5    -30.05  30.0  2
 86H  Var_15    N30  C10  C4   C5    149.87  30.0  2
 86H  Var_16    O11  C10  C4   C1    148.49  30.0  2
 86H  Var_17    N30  C10  C4   C1    -31.59  30.0  2
 86H  Var_18    C22  S19  N18  C15    44.85  30.0  2
 86H  Var_19    C27  C22  S19  N18  -118.69  30.0  2
 86H  Var_20    C23  C22  S19  N18    62.72  30.0  2
 86H  Var_21    C27  C22  S19  O20   127.19  30.0  2
 86H  Var_22    C23  C22  S19  O20   -51.40  30.0  2
 86H  Var_23    C27  C22  S19  O21    -3.60  30.0  2
 86H  Var_24    C23  C22  S19  O21   177.81  30.0  2
 86H  Var_25    O21  S19  N18  C15   -68.82  30.0  2
 86H  Var_26    O20  S19  N18  C15   161.63  30.0  2
 86H  Var_27    H18  N18  S19  C22   -99.54  30.0  3
 86H  Var_28    H18  N18  S19  O20    17.24  30.0  3
 86H  Var_29    H18  N18  S19  O21   146.79  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
 86H  chir_01  C31  N30  C32  C35  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
 86H  plan-1  C2   0.020
 86H  plan-1  C12  0.020
 86H  plan-1  C17  0.020
 86H  plan-1  C16  0.020
 86H  plan-1  C13  0.020
 86H  plan-1  C14  0.020
 86H  plan-1  C15  0.020
 86H  plan-1  N18  0.020
 86H  plan-1  H14  0.020
 86H  plan-1  H15  0.020
 86H  plan-1  H16  0.020
 86H  plan-1  H17  0.020
 86H  plan-2  S19  0.020
 86H  plan-2  C22  0.020
 86H  plan-2  C27  0.020
 86H  plan-2  C26  0.020
 86H  plan-2  C25  0.020
 86H  plan-2  C24  0.020
 86H  plan-2  CL1  0.020
 86H  plan-2  C23  0.020
 86H  plan-2  CL2  0.020
 86H  plan-2  H19  0.020
 86H  plan-2  H20  0.020
 86H  plan-2  H21  0.020
 86H  plan-3  C4   0.020
 86H  plan-3  C5   0.020
 86H  plan-3  C6   0.020
 86H  plan-3  C1   0.020
 86H  plan-3  C2   0.020
 86H  plan-3  C10  0.020
 86H  plan-3  C9   0.020
 86H  plan-3  N8   0.020
 86H  plan-3  N7   0.020
 86H  plan-3  N3   0.020
 86H  plan-3  C12  0.020
 86H  plan-3  H1   0.020
 86H  plan-3  H12  0.020
 86H  plan-3  H13  0.020
 86H  plan-4  C15  0.020
 86H  plan-4  N18  0.020
 86H  plan-4  S19  0.020
 86H  plan-4  H18  0.020
 86H  plan-5  C4   0.020
 86H  plan-5  C31  0.020
 86H  plan-5  N30  0.020
 86H  plan-5  C10  0.020
 86H  plan-5  O11  0.020
 86H  plan-5  H11  0.020

